+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXS-97 - CRYSTAL STRUCTURE SOLUTION - WinGX VERSION + + Copyright(C) George M. Sheldrick 1986-97 Release 97-2 + + s92 started at 18:03:29 on 04 Aug 2004 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL SHELXL INS file, from DIRDIF output for S92 CELL 0.71073 11.04250 15.40280 16.02740 90.0000 90.0000 90.0000 ZERR 4 0.0002 0.0003 0.0004 0.0000 0.0000 0.0000 LATT -1 SYMM 1/2+X , 1/2-Y , -Z SYMM -X , 1/2+Y , 1/2-Z SYMM 1/2-X , -Y , 1/2+Z SFAC C H N O F PD UNIT 96 96 8 16 24 8 V = 2726.03 At vol = 17.9 F(000) = 1440.0 mu = 1.39 mm-1 Max single Patterson vector = 88.7 cell wt = 2925.01 rho = 1.782 OMIT 4.00 180.00 ESEL 1.200 5.000 0.005 0.700 0 TREF HKLF 4 h k l F*F Sigma Why Rejected 3.00 0.00 0.00 0.63 0.13 Observed but should be systematically absent 17658 Reflections read, of which 39 rejected Maximum h, k, l and 2-Theta = 13. 19. 20. 54.93 INCONSISTENT EQUIVALENTS h k l F*F Sigma(F*F) Esd of mean(F*F) 3 0 1 265.33 3.35 19.91 0 0 4 75.37 2.59 15.51 3444 Unique reflections, of which 3134 observed R(int) = 0.0608 R(sigma) = 0.0406 Friedel opposites merged NUMBER OF UNIQUE DATA AS A FUNCTION OF RESOLUTION IN ANGSTROMS Resolution Inf 5.00 3.50 2.50 2.00 1.70 1.50 1.40 1.30 1.20 1.10 1.00 0.90 0.80 N(observed) 10. 33. 75. 107. 131. 151. 108. 142. 197. 266. 378. 552. 757. N(measured) 10. 33. 75. 108. 133. 154. 110. 146. 203. 272. 395. 591. 898. N(theory) 17. 33. 75. 108. 133. 154. 110. 146. 203. 272. 395. 591. 900. Two-theta 0.0 8.2 11.7 16.3 20.5 24.1 27.4 29.4 31.7 34.5 37.7 41.6 46.5 52.7 Highest memory for sort/merge = 6036 / 17220 Observed E .GT. 1.200 1.300 1.400 1.500 1.600 1.700 1.800 1.900 2.000 2.100 Number 1101 907 729 568 428 334 245 180 127 86 Centric Acentric 0kl h0l hk0 Rest Mean Abs(E*E-1) 0.968 0.736 0.894 1.013 0.917 0.717 0.1 seconds CPU time SUMMARY OF PARAMETERS FOR SHELXL INS file, from DIRDIF output for S92 ESEL Emin 1.200 Emax 5.000 DelU 0.005 renorm 0.700 axis 0 OMIT s 4.00 2theta(lim) 180.0 INIT nn 12 nf 16 s+ 0.800 s- 0.200 wr 0.200 PHAN steps 10 cool 0.900 Boltz 0.300 ns 176 mtpr 40 mnqr 10 TREF np 256. nE 293 kapscal 0.850 ntan 3 wn -0.714 FMAP code 8 PLAN npeaks -52 del1 0.500 del2 1.500 MORE verbosity 1 TIME t 9999999. 176 Reflections and 2619. unique TPR for phase annealing 293 Phases refined using 11438. unique TPR 440 Reflections and 22884. unique TPR for R(alpha) 0.2 seconds CPU time 2974 Unique negative quartets found, 1376 used for phase refinement 0.1 seconds CPU time Highest memory used to derive phase relations = 6780 / 31540 ONE-PHASE SEMINVARIANTS h k l E P+ Phi 0 10 0 2.158 0.00 8 0 0 2.322 0.00 8 10 0 2.929 1.00 6 0 12 2.688 0.00 0 0 14 1.897 1.00 2 6 0 2.076 0.98 2 0 12 2.178 0.99 0 10 8 2.038 0.96 8 0 8 2.092 1.00 6 4 0 1.746 0.97 0 6 12 1.588 0.97 0 4 0 1.407 0.09 2 0 2 1.247 0.87 6 0 2 1.307 0.07 0 10 10 1.619 0.30 6 6 0 1.268 0.02 2 0 10 1.432 0.17 Expected value of Sigma-1 = 0.970 Following phases held constant with unit weights for the initial 4 weighted tangent cycles (before phase annealing): h k l E Phase/Comment 0 10 0 2.158 180 sigma-1 = 0.000 8 0 0 2.322 180 sigma-1 = 0.000 8 10 0 2.929 0 sigma-1 = 1.000 6 0 12 2.688 180 sigma-1 = 0.000 0 0 14 1.897 0 sigma-1 = 1.000 2 6 0 2.076 0 sigma-1 = 0.982 2 0 12 2.178 0 sigma-1 = 0.994 0 10 8 2.038 0 sigma-1 = 0.964 2 1 4 1.954 random phase 8 0 8 2.092 0 sigma-1 = 1.000 1 3 1 1.491 random phase 3 1 5 1.729 random phase 3 6 2 1.693 random phase 2 3 0 1.773 0 or 180 at random 1 1 10 1.782 random phase 2 5 2 1.581 random phase 2 2 2 1.505 random phase 2 1 9 1.817 random phase 6 4 0 1.746 0 sigma-1 = 0.973 3 3 4 1.564 random phase 2 6 4 1.555 random phase 0 6 12 1.588 0 sigma-1 = 0.967 2 1 2 1.796 random phase All other phases random with initial weights of 0.200 replaced by 0.2*alpha (or 1 if less) during first 4 cycles - unit weights for all phases thereafter 213 Unique NQR employed in phase annealing 128 Parallel refinements, highest memory = 8025 / 88659 0.0 seconds CPU time STRUCTURE SOLUTION for SHELXL INS file, from DIRDIF output for S92 Phase annealing cycle: 1 Beta = 0.06566 Ralpha 0.022 0.025 0.080 0.024 0.025 0.122 0.023 0.024 0.025 0.116 0.104 0.131 0.064 0.021 0.077 0.024 0.026 0.072 0.023 0.116 Nqual -0.824-0.177-0.191-0.872-0.774-0.099-0.654-0.714-0.749-0.032-0.618-0.264-0.767-0.780-0.325-0.760-0.647-0.171-0.424-0.245 Mabs 1.140 1.113 0.922 1.149 1.164 0.859 1.118 1.143 1.159 0.884 0.907 0.853 1.002 1.103 0.955 1.159 1.164 0.947 1.133 0.865 Phase annealing cycle: 2 Beta = 0.07296 Ralpha 0.017 0.017 0.056 0.018 0.017 0.072 0.018 0.018 0.018 0.080 0.026 0.121 0.018 0.018 0.075 0.018 0.016 0.058 0.018 0.112 Nqual -0.888-0.809-0.538-0.875-0.897-0.466-0.891-0.887-0.880-0.806-0.888-0.496-0.900-0.900-0.563-0.894-0.871-0.672-0.881-0.414 Mabs 1.109 1.102 0.934 1.107 1.101 0.902 1.113 1.110 1.106 0.949 1.070 0.848 1.107 1.113 0.920 1.111 1.099 0.941 1.125 0.847 Phase annealing cycle: 3 Beta = 0.08106 Ralpha 0.015 0.018 0.057 0.019 0.016 0.062 0.017 0.018 0.017 0.019 0.017 0.111 0.018 0.018 0.074 0.018 0.017 0.060 0.018 0.109 Nqual -0.877-0.890-0.663-0.877-0.886-0.618-0.890-0.871-0.857-0.899-0.854-0.480-0.892-0.882-0.631-0.880-0.878-0.661-0.879-0.432 Mabs 1.104 1.107 0.938 1.115 1.100 0.931 1.102 1.113 1.112 1.105 1.105 0.865 1.106 1.118 0.927 1.111 1.107 0.947 1.116 0.845 Phase annealing cycle: 4 Beta = 0.09007 Ralpha 0.018 0.019 0.053 0.019 0.018 0.057 0.017 0.018 0.016 0.019 0.017 0.066 0.019 0.019 0.069 0.019 0.018 0.066 0.018 0.107 Nqual -0.890-0.858-0.628-0.872-0.883-0.636-0.880-0.896-0.886-0.888-0.878-0.365-0.873-0.887-0.642-0.874-0.884-0.643-0.899-0.434 Mabs 1.122 1.123 0.951 1.125 1.117 0.947 1.113 1.118 1.104 1.117 1.110 0.980 1.120 1.123 0.946 1.125 1.119 0.943 1.115 0.856 Phase annealing cycle: 5 Beta = 0.10008 Ralpha 0.017 0.018 0.054 0.018 0.017 0.051 0.018 0.018 0.016 0.018 0.017 0.022 0.018 0.018 0.067 0.019 0.016 0.061 0.018 0.104 Nqual -0.883-0.867-0.661-0.890-0.880-0.577-0.891-0.891-0.891-0.900-0.893-0.497-0.873-0.879-0.658-0.888-0.879-0.657-0.892-0.442 Mabs 1.112 1.113 0.956 1.111 1.111 0.961 1.114 1.118 1.100 1.109 1.112 1.064 1.109 1.120 0.944 1.125 1.107 0.954 1.115 0.862 Phase annealing cycle: 6 Beta = 0.11120 Ralpha 0.019 0.017 0.058 0.019 0.019 0.049 0.020 0.019 0.017 0.018 0.018 0.022 0.018 0.019 0.071 0.019 0.018 0.052 0.019 0.104 Nqual -0.882-0.874-0.708-0.879-0.886-0.624-0.868-0.875-0.890-0.898-0.883-0.544-0.882-0.895-0.694-0.883-0.896-0.636-0.894-0.430 Mabs 1.122 1.113 0.957 1.118 1.120 0.966 1.130 1.130 1.110 1.114 1.117 1.062 1.117 1.123 0.954 1.127 1.123 0.957 1.120 0.869 Phase annealing cycle: 7 Beta = 0.12355 Ralpha 0.019 0.018 0.054 0.019 0.018 0.048 0.020 0.019 0.018 0.019 0.018 0.022 0.019 0.019 0.067 0.019 0.018 0.053 0.019 0.098 Nqual -0.884-0.865-0.656-0.885-0.879-0.605-0.876-0.883-0.886-0.899-0.870-0.518-0.878-0.898-0.703-0.897-0.892-0.604-0.895-0.413 Mabs 1.121 1.117 0.967 1.120 1.121 0.973 1.124 1.126 1.116 1.120 1.120 1.071 1.120 1.128 0.962 1.130 1.119 0.973 1.124 0.883 Phase annealing cycle: 8 Beta = 0.13728 Ralpha 0.019 0.019 0.051 0.020 0.019 0.049 0.021 0.019 0.018 0.018 0.019 0.023 0.019 0.019 0.067 0.018 0.017 0.056 0.019 0.107 Nqual -0.874-0.885-0.634-0.876-0.875-0.598-0.884-0.890-0.873-0.900-0.869-0.505-0.872-0.895-0.689-0.906-0.897-0.668-0.891-0.432 Mabs 1.120 1.123 0.975 1.119 1.118 0.977 1.128 1.119 1.113 1.113 1.125 1.066 1.121 1.124 0.956 1.124 1.112 0.963 1.121 0.873 Phase annealing cycle: 9 Beta = 0.15253 Ralpha 0.019 0.019 0.050 0.020 0.019 0.048 0.020 0.019 0.017 0.019 0.020 0.022 0.018 0.020 0.066 0.019 0.018 0.053 0.019 0.109 Nqual -0.882-0.888-0.674-0.865-0.884-0.573-0.871-0.900-0.880-0.900-0.880-0.515-0.883-0.893-0.672-0.904-0.899-0.648-0.886-0.418 Mabs 1.123 1.120 0.974 1.125 1.123 0.980 1.126 1.122 1.114 1.119 1.123 1.071 1.114 1.129 0.967 1.124 1.115 0.974 1.121 0.883 Phase annealing cycle: 10 Beta = 0.16948 Ralpha 0.018 0.018 0.047 0.020 0.019 0.049 0.019 0.021 0.020 0.018 0.020 0.021 0.019 0.019 0.062 0.020 0.018 0.052 0.019 0.104 Nqual -0.871-0.882-0.636-0.866-0.880-0.582-0.879-0.894-0.884-0.886-0.883-0.500-0.886-0.880-0.619-0.900-0.896-0.649-0.890-0.333 Mabs 1.122 1.116 0.973 1.127 1.121 0.977 1.124 1.127 1.119 1.117 1.125 1.070 1.121 1.130 0.973 1.128 1.119 0.970 1.124 0.924 Phase refinement cycle: 1 Ralpha 0.176 0.175 0.501 0.175 0.173 0.504 0.173 0.177 0.179 0.177 0.176 0.248 0.178 0.171 0.524 0.174 0.173 0.524 0.177 0.239 Nqual -0.929-0.932-0.499-0.937-0.932-0.516-0.933-0.912-0.928-0.929-0.928-0.176-0.926-0.933-0.475-0.937-0.942-0.523-0.937-0.275 Mabs 0.771 0.772 0.604 0.772 0.773 0.603 0.773 0.770 0.769 0.770 0.771 0.713 0.770 0.775 0.598 0.772 0.773 0.597 0.770 0.732 Phase refinement cycle: 2 Ralpha 0.040 0.040 0.088 0.040 0.040 0.086 0.040 0.040 0.039 0.040 0.039 0.041 0.040 0.040 0.085 0.040 0.039 0.087 0.039 0.043 Nqual -0.968-0.967-0.603-0.966-0.964-0.618-0.967-0.965-0.965-0.966-0.966-0.648-0.964-0.968-0.588-0.967-0.967-0.614-0.969-0.883 Mabs 1.209 1.206 0.987 1.208 1.209 0.986 1.208 1.209 1.208 1.209 1.207 1.209 1.210 1.208 0.987 1.208 1.208 0.986 1.207 1.226 Try Ralpha Nqual Sigma-1 M(abs) CFOM Seminvariants 1420309. 0.031 -0.953 1.000 1.149 0.031 --+-+ +++++ +-+-- -- 810089. 0.031 -0.950 1.000 1.149 0.031 --+-+ +++++ +-+-- -- 1953293. 0.092 -0.588 0.728 0.945 0.108 --+-+ -+++- --+-- +- 1377857. 0.031 -0.952 1.000 1.148 0.031 --+-+ +++++ +-+-- -- 597829. 0.032 -0.944 1.000 1.150 0.032 --+-+ +++++ +-+-- -- 891993. 0.091 -0.598 0.728 0.943 0.105 --+-+ -+++- --+-- +- 265661. 0.032 -0.946 1.000 1.149 0.032 --+-+ +++++ +-+-- -- 1328305. 0.032 -0.952 1.000 1.153 0.032 --+-+ +++++ +-+-- -- 350069. 0.032 -0.946 1.000 1.149 0.032 --+-+ +++++ +-+-- -- 1750345. 0.032 -0.957 1.000 1.149 0.032 --+-+ +++++ +-+-- -- 363117. 0.032 -0.946 1.000 1.147 0.032 --+-+ +++++ +-+-- -- 1815585. 0.030 -0.955 1.000 1.153 0.030* --+-+ +++++ +-+-- -- 689317. 0.031 -0.949 1.000 1.148 0.031 --+-+ +++++ +-+-- -- 1349433. 0.032 -0.948 1.000 1.150 0.032 --+-+ +++++ +-+-- -- 455709. 0.092 -0.585 0.728 0.944 0.108 --+-+ -+++- --+-- +- 181393. 0.032 -0.947 1.000 1.147 0.032 --+-+ +++++ +-+-- -- 906965. 0.031 -0.946 1.000 1.150 0.031 --+-+ +++++ +-+-- -- 340521. 0.093 -0.598 0.728 0.942 0.106 --+-+ -+++- --+-- +- 1702605. 0.031 -0.950 1.000 1.148 0.031 --+-+ +++++ +-+-- -- 124417. 0.031 -0.943 1.000 1.148 0.031 --+-+ +++++ +-+-- -- 622085. 0.031 -0.951 1.000 1.149 0.031 --+-+ +++++ +-+-- -- 1013273. 0.032 -0.943 1.000 1.149 0.032 --+-+ +++++ +-+-- -- 872061. 0.093 -0.600 0.728 0.942 0.106 --+-+ -+++- --+-- +- 166001. 0.032 -0.943 1.000 1.151 0.032 --+-+ +++++ +-+-- -- 830005. 0.031 -0.950 1.000 1.150 0.031 --+-+ +++++ +-+-- -- 2052873. 0.031 -0.950 1.000 1.146 0.031 --+-+ +++++ +-+-- -- 1875757. 0.032 -0.946 1.000 1.153 0.032 --+-+ +++++ +-+-- -- 990177. 0.093 -0.592 0.728 0.943 0.107 --+-+ -+++- --+-- +- 756581. 0.031 -0.946 1.000 1.152 0.031 --+-+ +++++ +-+-- -- 1685753. 0.032 -0.938 1.000 1.153 0.032 --+-+ +++++ +-+-- -- 40157. 0.093 -0.595 0.728 0.945 0.107 --+-+ -+++- --+-- +- 200785. 0.105 -0.522 0.440 0.934 0.142 --+++ --++- +--+- ++ 303605. 0.031 -0.947 1.000 1.152 0.031 --+-+ +++++ +-+-- -- 1484681. 0.032 -0.947 1.000 1.152 0.032 --+-+ +++++ +-+-- -- 15369. 0.032 -0.947 1.000 1.150 0.032 --+-+ +++++ +-+-- -- 2017025. 0.031 -0.943 1.000 1.150 0.031 --+-+ +++++ +-+-- -- 1261365. 0.031 -0.952 1.000 1.150 0.031 --+-+ +++++ +-+-- -- 80681. 0.032 -0.952 1.000 1.148 0.032 --+-+ +++++ +-+-- -- 384225. 0.031 -0.949 1.000 1.149 0.031 --+-+ +++++ +-+-- -- 854997. 0.032 -0.938 1.000 1.149 0.032 --+-+ +++++ +-+-- -- 1921689. 0.031 -0.953 1.000 1.151 0.031 --+-+ +++++ +-+-- -- 1921125. 0.032 -0.950 1.000 1.148 0.032 --+-+ +++++ +-+-- -- 1696517. 0.031 -0.947 1.000 1.148 0.031 --+-+ +++++ +-+-- -- 399017. 0.031 -0.953 1.000 1.147 0.031 --+-+ +++++ +-+-- -- 469885. 0.031 -0.945 1.000 1.148 0.031 --+-+ +++++ +-+-- -- 1542353. 0.031 -0.950 1.000 1.147 0.031 --+-+ +++++ +-+-- -- 403405. 0.031 -0.950 1.000 1.150 0.031 --+-+ +++++ +-+-- -- 1041549. 0.031 -0.947 1.000 1.148 0.031 --+-+ +++++ +-+-- -- 1433161. 0.031 -0.943 1.000 1.148 0.031 --+-+ +++++ +-+-- -- 644529. 0.032 -0.947 1.000 1.149 0.032 --+-+ +++++ +-+-- -- 82133. 0.032 -0.949 1.000 1.149 0.032 --+-+ +++++ +-+-- -- 887205. 0.031 -0.947 1.000 1.148 0.031 --+-+ +++++ +-+-- -- 296533. 0.030 -0.952 1.000 1.148 0.030 --+-+ +++++ +-+-- -- 946769. 0.032 -0.948 1.000 1.152 0.032 --+-+ +++++ +-+-- -- 874349. 0.032 -0.953 1.000 1.148 0.032 --+-+ +++++ +-+-- -- 783749. 0.031 -0.948 1.000 1.146 0.031 --+-+ +++++ +-+-- -- 1612985. 0.031 -0.955 1.000 1.148 0.031 --+-+ +++++ +-+-- -- 1227053. 0.031 -0.954 1.000 1.152 0.031 --+-+ +++++ +-+-- -- 1452657. 0.031 -0.948 1.000 1.149 0.031 --+-+ +++++ +-+-- -- 1415041. 0.032 -0.952 1.000 1.149 0.032 --+-+ +++++ +-+-- -- 1391373. 0.032 -0.949 1.000 1.149 0.032 --+-+ +++++ +-+-- -- 1316197. 0.032 -0.941 1.000 1.150 0.032 --+-+ +++++ +-+-- -- 333761. 0.032 -0.944 1.000 1.147 0.032 --+-+ +++++ +-+-- -- 1206709. 0.031 -0.953 1.000 1.147 0.031 --+-+ +++++ +-+-- -- 1938781. 0.031 -0.943 1.000 1.147 0.031 --+-+ +++++ +-+-- -- 1720081. 0.032 -0.948 1.000 1.153 0.032 --+-+ +++++ +-+-- -- 140397. 0.031 -0.952 1.000 1.149 0.031 --+-+ +++++ +-+-- -- 1182877. 0.032 -0.946 1.000 1.148 0.032 --+-+ +++++ +-+-- -- 1764893. 0.031 -0.947 1.000 1.150 0.031 --+-+ +++++ +-+-- -- 137105. 0.032 -0.946 1.000 1.148 0.032 --+-+ +++++ +-+-- -- 214973. 0.031 -0.952 1.000 1.151 0.031 --+-+ +++++ +-+-- -- 1330473. 0.032 -0.949 1.000 1.150 0.032 --+-+ +++++ +-+-- -- 1804545. 0.032 -0.945 1.000 1.149 0.032 --+-+ +++++ +-+-- -- 1073433. 0.031 -0.947 1.000 1.149 0.031 --+-+ +++++ +-+-- -- 2058549. 0.032 -0.949 1.000 1.148 0.032 --+-+ +++++ +-+-- -- 2063305. 0.032 -0.945 1.000 1.149 0.032 --+-+ +++++ +-+-- -- 807901. 0.031 -0.950 1.000 1.148 0.031 --+-+ +++++ +-+-- -- 1335213. 0.031 -0.948 1.000 1.148 0.031 --+-+ +++++ +-+-- -- 943293. 0.031 -0.950 1.000 1.152 0.031 --+-+ +++++ +-+-- -- 1466081. 0.031 -0.947 1.000 1.147 0.031 --+-+ +++++ +-+-- -- 875033. 0.031 -0.946 1.000 1.148 0.031 --+-+ +++++ +-+-- -- 1385877. 0.031 -0.950 1.000 1.150 0.031 --+-+ +++++ +-+-- -- 1223541. 0.031 -0.946 1.000 1.150 0.031 --+-+ +++++ +-+-- -- 1770733. 0.032 -0.951 1.000 1.149 0.032 --+-+ +++++ +-+-- -- 1089381. 0.031 -0.953 1.000 1.150 0.031 --+-+ +++++ +-+-- -- 1349797. 0.031 -0.950 1.000 1.150 0.031 --+-+ +++++ +-+-- -- 617645. 0.031 -0.951 1.000 1.148 0.031 --+-+ +++++ +-+-- -- 991073. 0.032 -0.947 1.000 1.147 0.032 --+-+ +++++ +-+-- -- 152157. 0.031 -0.949 1.000 1.148 0.031 --+-+ +++++ +-+-- -- 1708153. 0.031 -0.955 1.000 1.149 0.031 --+-+ +++++ +-+-- -- 1934321. 0.030 -0.943 1.000 1.147 0.030 --+-+ +++++ +-+-- -- 865945. 0.031 -0.952 1.000 1.149 0.031 --+-+ +++++ +-+-- -- 1092493. 0.032 -0.942 1.000 1.152 0.032 --+-+ +++++ +-+-- -- 360469. 0.031 -0.953 1.000 1.147 0.031 --+-+ +++++ +-+-- -- 752045. 0.032 -0.947 1.000 1.148 0.032 --+-+ +++++ +-+-- -- 773577. 0.031 -0.947 1.000 1.147 0.031 --+-+ +++++ +-+-- -- 492941. 0.032 -0.946 1.000 1.149 0.032 --+-+ +++++ +-+-- -- 1371917. 0.032 -0.941 1.000 1.150 0.032 --+-+ +++++ +-+-- -- 1903933. 0.032 -0.947 1.000 1.151 0.032 --+-+ +++++ +-+-- -- 572853. 0.031 -0.946 1.000 1.148 0.031 --+-+ +++++ +-+-- -- 618097. 0.031 -0.952 1.000 1.147 0.031 --+-+ +++++ +-+-- -- 1089405. 0.032 -0.952 1.000 1.151 0.032 --+-+ +++++ +-+-- -- 1131057. 0.031 -0.947 1.000 1.148 0.031 --+-+ +++++ +-+-- -- 400249. 0.032 -0.947 1.000 1.149 0.032 --+-+ +++++ +-+-- -- 303457. 0.032 -0.940 1.000 1.149 0.032 --+-+ +++++ +-+-- -- 1977345. 0.032 -0.947 1.000 1.148 0.032 --+-+ +++++ +-+-- -- 1479597. 0.031 -0.951 1.000 1.148 0.031 --+-+ +++++ +-+-- -- 1731217. 0.031 -0.954 1.000 1.147 0.031 --+-+ +++++ +-+-- -- 1801341. 0.032 -0.950 1.000 1.149 0.032 --+-+ +++++ +-+-- -- 625029. 0.031 -0.943 1.000 1.150 0.031 --+-+ +++++ +-+-- -- 1383297. 0.031 -0.951 1.000 1.150 0.031 --+-+ +++++ +-+-- -- 661937. 0.031 -0.946 1.000 1.150 0.031 --+-+ +++++ +-+-- -- 2087245. 0.032 -0.948 1.000 1.151 0.032 --+-+ +++++ +-+-- -- 629177. 0.031 -0.948 1.000 1.149 0.031 --+-+ +++++ +-+-- -- 1063857. 0.030 -0.956 1.000 1.154 0.030 --+-+ +++++ +-+-- -- 1430601. 0.032 -0.948 1.000 1.150 0.032 --+-+ +++++ +-+-- -- 674961. 0.032 -0.940 1.000 1.149 0.032 --+-+ +++++ +-+-- -- 1963493. 0.031 -0.950 1.000 1.149 0.031 --+-+ +++++ +-+-- -- 1785369. 0.031 -0.946 1.000 1.147 0.031 --+-+ +++++ +-+-- -- 1047881. 0.031 -0.953 1.000 1.148 0.031 --+-+ +++++ +-+-- -- 1874849. 0.032 -0.944 1.000 1.148 0.032 --+-+ +++++ +-+-- -- 858777. 0.031 -0.948 1.000 1.149 0.031 --+-+ +++++ +-+-- -- 973853. 0.031 -0.953 1.000 1.147 0.031 --+-+ +++++ +-+-- -- 219517. 0.031 -0.942 1.000 1.150 0.031 --+-+ +++++ +-+-- -- 538237. 0.032 -0.942 1.000 1.150 0.032 --+-+ +++++ +-+-- -- 1277653. 0.031 -0.952 1.000 1.148 0.031 --+-+ +++++ +-+-- -- 1190989. 0.032 -0.952 1.000 1.146 0.032 --+-+ +++++ +-+-- -- 1335249. 0.032 -0.945 1.000 1.150 0.032 --+-+ +++++ +-+-- -- 411049. 0.030 -0.952 1.000 1.150 0.030 --+-+ +++++ +-+-- -- 1887617. 0.032 -0.949 1.000 1.150 0.032 --+-+ +++++ +-+-- -- 1049477. 0.031 -0.951 1.000 1.147 0.031 --+-+ +++++ +-+-- -- 1071101. 0.031 -0.953 1.000 1.149 0.031 --+-+ +++++ +-+-- -- 1161201. 0.032 -0.947 1.000 1.149 0.032 --+-+ +++++ +-+-- -- 1767049. 0.032 -0.945 1.000 1.150 0.032 --+-+ +++++ +-+-- -- 446637. 0.032 -0.950 1.000 1.149 0.032 --+-+ +++++ +-+-- -- 680165. 0.031 -0.958 1.000 1.150 0.031 --+-+ +++++ +-+-- -- 1303673. 0.032 -0.947 1.000 1.147 0.032 --+-+ +++++ +-+-- -- 226909. 0.032 -0.942 1.000 1.149 0.032 --+-+ +++++ +-+-- -- 1134545. 0.032 -0.943 1.000 1.146 0.032 --+-+ +++++ +-+-- -- 1100649. 0.030 -0.956 1.000 1.153 0.030 --+-+ +++++ +-+-- -- 1308941. 0.031 -0.942 1.000 1.148 0.031 --+-+ +++++ +-+-- -- 253249. 0.030 -0.950 1.000 1.154 0.030 --+-+ +++++ +-+-- -- 1266245. 0.032 -0.947 1.000 1.149 0.032 --+-+ +++++ +-+-- -- 994225. 0.032 -0.950 1.000 1.151 0.032 --+-+ +++++ +-+-- -- 776821. 0.032 -0.951 1.000 1.149 0.032 --+-+ +++++ +-+-- -- 1786953. 0.031 -0.952 1.000 1.147 0.031 --+-+ +++++ +-+-- -- 1071013. 0.030 -0.950 1.000 1.153 0.030* --+-+ +++++ +-+-- -- 1160761. 0.031 -0.952 1.000 1.150 0.031 --+-+ +++++ +-+-- -- 1756049. 0.032 -0.943 1.000 1.149 0.032 --+-+ +++++ +-+-- -- 786997. 0.031 -0.948 1.000 1.146 0.031 --+-+ +++++ +-+-- -- 1877237. 0.031 -0.938 1.000 1.148 0.031 --+-+ +++++ +-+-- -- 1288597. 0.032 -0.949 1.000 1.150 0.032 --+-+ +++++ +-+-- -- 1971305. 0.031 -0.946 1.000 1.150 0.031 --+-+ +++++ +-+-- -- 2034717. 0.031 -0.949 1.000 1.151 0.031 --+-+ +++++ +-+-- -- 1467917. 0.031 -0.951 1.000 1.149 0.031 --+-+ +++++ +-+-- -- 1837833. 0.031 -0.954 1.000 1.146 0.031 --+-+ +++++ +-+-- -- 1905633. 0.031 -0.948 1.000 1.148 0.031 --+-+ +++++ +-+-- -- 394261. 0.031 -0.947 1.000 1.150 0.031 --+-+ +++++ +-+-- -- 757645. 0.032 -0.945 1.000 1.153 0.032 --+-+ +++++ +-+-- -- 1668925. 0.032 -0.947 1.000 1.149 0.032 --+-+ +++++ +-+-- -- 2053169. 0.031 -0.947 1.000 1.151 0.031 --+-+ +++++ +-+-- -- 2022913. 0.031 -0.942 1.000 1.149 0.031 --+-+ +++++ +-+-- -- 416933. 0.031 -0.950 1.000 1.147 0.031 --+-+ +++++ +-+-- -- 1778285. 0.031 -0.943 1.000 1.149 0.031 --+-+ +++++ +-+-- -- 965157. 0.031 -0.949 1.000 1.151 0.031 --+-+ +++++ +-+-- -- 267325. 0.032 -0.945 1.000 1.149 0.032 --+-+ +++++ +-+-- -- 775393. 0.031 -0.954 1.000 1.150 0.031 --+-+ +++++ +-+-- -- 10693. 0.031 -0.947 1.000 1.148 0.031 --+-+ +++++ +-+-- -- 1403117. 0.031 -0.948 1.000 1.150 0.031 --+-+ +++++ +-+-- -- 53465. 0.031 -0.950 1.000 1.149 0.031 --+-+ +++++ +-+-- -- 1214705. 0.032 -0.948 1.000 1.151 0.032 --+-+ +++++ +-+-- -- 1611337. 0.032 -0.950 1.000 1.149 0.032 --+-+ +++++ +-+-- -- 1576281. 0.031 -0.950 1.000 1.149 0.031 --+-+ +++++ +-+-- -- 391669. 0.031 -0.944 1.000 1.145 0.031 --+-+ +++++ +-+-- -- 381709. 0.032 -0.946 1.000 1.150 0.032 --+-+ +++++ +-+-- -- 1779813. 0.031 -0.945 1.000 1.147 0.031 --+-+ +++++ +-+-- -- 452665. 0.032 -0.951 1.000 1.149 0.032 --+-+ +++++ +-+-- -- 686357. 0.031 -0.947 1.000 1.148 0.031 --+-+ +++++ +-+-- -- 2057173. 0.031 -0.943 1.000 1.150 0.031 --+-+ +++++ +-+-- -- 1097677. 0.031 -0.948 1.000 1.148 0.031 --+-+ +++++ +-+-- -- 1902925. 0.031 -0.952 1.000 1.150 0.031 --+-+ +++++ +-+-- -- 2069857. 0.032 -0.943 1.000 1.148 0.032 --+-+ +++++ +-+-- -- 837769. 0.031 -0.951 1.000 1.150 0.031 --+-+ +++++ +-+-- -- 975337. 0.032 -0.951 1.000 1.148 0.032 --+-+ +++++ +-+-- -- 1277081. 0.032 -0.951 1.000 1.148 0.032 --+-+ +++++ +-+-- -- 437793. 0.031 -0.950 1.000 1.149 0.031 --+-+ +++++ +-+-- -- 630785. 0.031 -0.948 1.000 1.150 0.031 --+-+ +++++ +-+-- -- 2095021. 0.031 -0.952 1.000 1.149 0.031 --+-+ +++++ +-+-- -- 2091693. 0.031 -0.945 1.000 1.147 0.031 --+-+ +++++ +-+-- -- 1729233. 0.031 -0.944 1.000 1.150 0.031 --+-+ +++++ +-+-- -- 126157. 0.032 -0.945 1.000 1.152 0.032 --+-+ +++++ +-+-- -- 1872789. 0.031 -0.954 1.000 1.151 0.031 --+-+ +++++ +-+-- -- 1295889. 0.032 -0.949 1.000 1.153 0.032 --+-+ +++++ +-+-- -- 1561785. 0.031 -0.950 1.000 1.149 0.031 --+-+ +++++ +-+-- -- 1960677. 0.031 -0.945 1.000 1.146 0.031 --+-+ +++++ +-+-- -- 1411545. 0.032 -0.943 1.000 1.146 0.032 --+-+ +++++ +-+-- -- 1287785. 0.032 -0.954 1.000 1.153 0.032 --+-+ +++++ +-+-- -- 853165. 0.032 -0.954 1.000 1.148 0.032 --+-+ +++++ +-+-- -- 2095349. 0.031 -0.954 1.000 1.146 0.031 --+-+ +++++ +-+-- -- 1592401. 0.031 -0.951 1.000 1.147 0.031 --+-+ +++++ +-+-- -- 983789. 0.030 -0.955 1.000 1.146 0.030 --+-+ +++++ +-+-- -- 34965. 0.032 -0.944 1.000 1.155 0.032 --+-+ +++++ +-+-- -- 366469. 0.031 -0.949 1.000 1.147 0.031 --+-+ +++++ +-+-- -- 476273. 0.032 -0.949 1.000 1.149 0.032 --+-+ +++++ +-+-- -- 503585. 0.032 -0.952 1.000 1.149 0.032 --+-+ +++++ +-+-- -- 197333. 0.031 -0.947 1.000 1.146 0.031 --+-+ +++++ +-+-- -- 116233. 0.032 -0.944 1.000 1.151 0.032 --+-+ +++++ +-+-- -- 102937. 0.030 -0.953 1.000 1.150 0.030 --+-+ +++++ +-+-- -- 33025. 0.031 -0.947 1.000 1.148 0.031 --+-+ +++++ +-+-- -- 71521. 0.031 -0.951 1.000 1.152 0.031 --+-+ +++++ +-+-- -- 442677. 0.031 -0.949 1.000 1.152 0.031 --+-+ +++++ +-+-- -- 1788025. 0.032 -0.952 1.000 1.146 0.032 --+-+ +++++ +-+-- -- 1917837. 0.032 -0.943 1.000 1.149 0.032 --+-+ +++++ +-+-- -- 634913. 0.032 -0.947 1.000 1.150 0.032 --+-+ +++++ +-+-- -- 72605. 0.032 -0.952 1.000 1.146 0.032 --+-+ +++++ +-+-- -- 1865169. 0.031 -0.949 1.000 1.152 0.031 --+-+ +++++ +-+-- -- 841765. 0.031 -0.946 1.000 1.151 0.031 --+-+ +++++ +-+-- -- 226253. 0.031 -0.950 1.000 1.150 0.031 --+-+ +++++ +-+-- -- 1312233. 0.031 -0.942 1.000 1.147 0.031 --+-+ +++++ +-+-- -- 362253. 0.031 -0.958 1.000 1.149 0.031 --+-+ +++++ +-+-- -- 1898541. 0.031 -0.948 1.000 1.148 0.031 --+-+ +++++ +-+-- -- 832129. 0.031 -0.944 1.000 1.149 0.031 --+-+ +++++ +-+-- -- 1770377. 0.032 -0.946 1.000 1.150 0.032 --+-+ +++++ +-+-- -- 1716365. 0.032 -0.945 1.000 1.150 0.032 --+-+ +++++ +-+-- -- 1566617. 0.031 -0.944 1.000 1.149 0.031 --+-+ +++++ +-+-- -- 491881. 0.032 -0.955 1.000 1.150 0.032 --+-+ +++++ +-+-- -- 1920501. 0.032 -0.949 1.000 1.148 0.032 --+-+ +++++ +-+-- -- 667717. 0.031 -0.950 1.000 1.148 0.031 --+-+ +++++ +-+-- -- 1613753. 0.031 -0.952 1.000 1.147 0.031 --+-+ +++++ +-+-- -- 1269029. 0.031 -0.951 1.000 1.146 0.031 --+-+ +++++ +-+-- -- 90077. 0.032 -0.940 1.000 1.151 0.032 --+-+ +++++ +-+-- -- 1004409. 0.032 -0.947 1.000 1.150 0.032 --+-+ +++++ +-+-- -- 53689. 0.032 -0.948 1.000 1.147 0.032 --+-+ +++++ +-+-- -- 950901. 0.032 -0.947 1.000 1.150 0.032 --+-+ +++++ +-+-- -- 703853. 0.031 -0.950 1.000 1.147 0.031 --+-+ +++++ +-+-- -- 164845. 0.032 -0.950 1.000 1.150 0.032 --+-+ +++++ +-+-- -- 773865. 0.031 -0.956 1.000 1.152 0.031 --+-+ +++++ +-+-- -- 1459173. 0.032 -0.946 1.000 1.147 0.032 --+-+ +++++ +-+-- -- 154773. 0.031 -0.939 1.000 1.151 0.031 --+-+ +++++ +-+-- -- 1630973. 0.031 -0.952 1.000 1.149 0.031 --+-+ +++++ +-+-- -- 1234897. 0.032 -0.955 1.000 1.147 0.032 --+-+ +++++ +-+-- -- 404677. 0.032 -0.938 1.000 1.151 0.032 --+-+ +++++ +-+-- -- 1972485. 0.032 -0.948 1.000 1.150 0.032 --+-+ +++++ +-+-- -- 1553413. 0.032 -0.949 1.000 1.150 0.032 --+-+ +++++ +-+-- -- 1998901. 0.032 -0.943 1.000 1.153 0.032 --+-+ +++++ +-+-- -- CFOM Range Frequency 0.000 - 0.020 0 0.020 - 0.040 237 0.040 - 0.060 0 0.060 - 0.080 0 0.080 - 0.100 0 0.100 - 0.120 16 0.120 - 0.140 2 0.140 - 0.160 1 0.160 - 0.180 0 0.180 - 0.200 0 0.200 - 0.220 0 0.220 - 0.240 0 0.240 - 0.260 0 0.260 - 0.280 0 0.280 - 0.300 0 0.300 - 0.320 0 0.320 - 0.340 0 0.340 - 0.360 0 0.360 - 0.380 0 0.380 - 0.400 0 0.400 - 0.420 0 0.420 - 0.440 0 0.440 - 0.460 0 0.460 - 0.480 0 0.480 - 0.500 0 0.500 - 0.520 0 0.520 - 0.540 0 0.540 - 0.560 0 0.560 - 0.580 0 0.580 - 0.600 0 0.600 - 9.999 0 256. Phase sets refined - best is code 1071013. with CFOM = 0.0297 3.3 seconds CPU time Tangent expanded to 1101 out of 1101 E greater than 1.200 Highest memory used = 4560 / 11821 0.1 seconds CPU time FMAP and GRID set by program FMAP 8 3 19 GRID -1.563 -2 -2 1.563 2 2 E-Fourier for SHELXL INS file, from DIRDIF output for S92 Maximum = 426.11, minimum = -80.64 highest memory used = 9008 / 16966 0.0 seconds CPU time Heavy-atom assignments: x y z s.o.f. Height PD1 0.8087 0.5534 0.2042 1.0000 426.1 PD2 0.9274 0.6543 0.0757 1.0000 424.1 Peak list optimization RE = 0.168 for 27 surviving atoms and 1101 E-values Highest memory used = 1823 / 9909 0.0 seconds CPU time E-Fourier for SHELXL INS file, from DIRDIF output for S92 Maximum = 444.35, minimum = -73.15 highest memory used = 9024 / 16966 0.0 seconds CPU time Peak list optimization RE = 0.147 for 28 surviving atoms and 1101 E-values Highest memory used = 1839 / 9909 0.0 seconds CPU time E-Fourier for SHELXL INS file, from DIRDIF output for S92 Maximum = 454.24, minimum = -53.72 highest memory used = 9024 / 16966 0.0 seconds CPU time Molecule 1 scale 0.599 inches = 1.521 cm per Angstrom 11 31 47 49 44 42 8 18 50 33 26 45 43 22 51 PD2 37 PD1 4 14 29 39 10 13 35 17 PD2 28 34 41 19 40 46 23 2 16 30 21 6 48 3 5 27 28 36 24 9 39 34 13 PD2 Atom Peak x y z SOF Height Distances and Angles PD1 0. 0.8087 0.5534 0.2042 1.000 2.73 0 PD2 2.893 0 4 2.033 86.1 0 8 2.748 98.2 148.5 0 10 2.326 80.3 91.4 120.0 0 22 1.959 96.8 172.5 24.2 95.8 0 26 2.598 114.3 157.0 43.6 82.2 24.6 0 33 1.940 101.5 90.4 58.2 177.6 82.3 95.5 0 40 2.988 58.7 80.9 127.8 23.6 106.5 100.1 158.6 0 42 2.833 98.0 123.0 25.6 145.5 49.9 67.0 32.9 147.3 0 45 3.032 116.8 144.0 60.0 67.6 39.7 16.5 110.0 87.8 83.2 0 50 2.887 91.6 76.0 72.7 165.6 96.9 112.1 16.8 143.6 47.1 126.8 0 51 3.133 93.8 162.7 48.6 71.6 24.3 21.4 106.5 84.3 74.2 25.6 121.2 6 37 2.872 125.7 58.8 133.8 62.5 123.6 99.0 117.2 74.7 135.2 85.2 114.7 8 43 3.066 137.1 102.7 95.2 57.9 79.9 55.3 120.1 81.0 110.9 41.5 131.3 PD2 0. 0.9274 0.6543 0.0757 1.000 2.83 0 PD1 2.893 0 2 2.067 81.5 0 5 2.628 166.1 84.8 0 6 2.616 98.3 29.8 70.2 0 13 1.955 104.0 174.3 89.6 147.9 0 14 2.927 93.8 151.9 97.4 167.5 27.9 0 16 2.888 116.4 100.0 64.1 113.7 76.3 57.3 0 17 2.224 76.9 84.1 99.7 111.9 95.6 67.9 40.9 0 19 1.978 106.4 98.8 77.8 70.5 81.2 109.0 135.2 175.8 0 34 2.887 124.7 147.2 68.8 118.8 29.2 55.0 86.0 118.3 57.8 0 40 2.885 62.3 21.3 104.5 38.9 164.4 150.4 115.7 88.7 95.1 152.7 4 28 3.202 117.4 44.2 49.5 51.9 130.4 119.0 61.9 70.4 109.8 117.6 65.1 7 39 2.723 104.8 155.7 88.6 126.5 24.7 52.2 98.0 120.1 56.9 20.1 146.3 2 66. 1.0626 0.6585 0.1648 1.000 2.62 0 PD2 2.067 0 6 1.317 98.8 0 40 1.216 120.7 93.7 3 60. 1.1892 0.7555 0.2904 1.000 1.53 0 9 1.696 0 30 1.735 87.5 4 59. 0.9289 0.4580 0.1754 1.000 3.81 0 PD1 2.033 5 58. 1.0805 0.7426 -0.0168 1.000 2.92 0 PD2 2.628 0 39 1.979 125.2 6 57. 1.0739 0.7433 0.1712 1.000 1.98 0 PD2 2.616 0 2 1.317 51.3 0 40 1.850 78.4 41.0 8 52. 0.5798 0.6212 0.1875 1.000 1.86 0 PD1 2.748 0 22 1.254 39.9 0 26 1.988 64.2 32.8 0 42 1.240 81.0 120.9 135.8 9 51. 1.3098 0.7462 0.3553 1.000 1.52 0 3 1.696 0 36 1.135 128.3 10 51. 0.9523 0.6253 0.2848 1.000 2.07 0 PD1 2.326 0 40 1.266 109.0 11 51. 0.4544 0.4493 0.1461 1.000 3.10 0 31 1.332 0 47 1.342 51.1 13 49. 0.8116 0.6543 -0.0166 1.000 3.05 0 PD2 1.955 0 14 1.509 114.7 0 34 1.518 111.8 125.1 7 39 1.250 114.5 128.9 40.5 14 46. 0.7979 0.5682 -0.0605 1.000 3.89 0 PD2 2.927 0 13 1.509 37.4 16 43. 1.0497 0.5572 -0.0534 1.000 4.42 0 PD2 2.888 0 17 1.891 50.4 17 42. 0.9957 0.5205 0.0529 1.000 4.07 0 PD2 2.224 0 16 1.891 88.8 18 42. 0.5649 0.5509 0.0190 1.000 3.18 0 42 1.920 0 47 1.700 49.8 19 41. 0.8661 0.7744 0.0871 1.000 1.76 0 PD2 1.978 21 41. 0.8392 0.9470 0.0510 1.000 0.59 0 24 1.803 0 35 1.730 167.3 0 41 1.166 117.0 56.1 0 46 1.696 93.3 89.1 50.4 22 41. 0.6768 0.6353 0.2259 1.000 1.75 0 PD1 1.959 0 8 1.254 115.9 0 26 1.156 110.4 111.2 0 45 1.972 101.0 126.7 15.6 0 51 1.571 124.8 119.4 48.8 43.7 23 41. 1.1413 0.6617 0.3795 1.000 1.70 0 30 1.450 0 48 1.975 21.4 24 41. 0.9377 1.0379 0.0719 1.000 0.00 0 21 1.803 26 40. 0.6600 0.6416 0.2968 1.000 1.33 0 PD1 2.598 0 8 1.988 72.2 0 22 1.156 45.0 36.0 0 45 0.913 109.9 177.2 144.5 0 51 1.187 105.6 97.4 84.2 80.3 27 40. 1.3427 0.5495 0.2033 1.000 3.79 0 48 2.036 28 40. 0.7174 0.8447 -0.0743 1.000 1.73 0 34 1.860 0 35 1.760 95.9 29 40. 0.6930 0.8577 0.1477 1.000 0.50 0 35 1.918 0 41 1.644 47.3 0 46 1.815 80.1 44.1 30 40. 1.1767 0.6432 0.2942 1.000 2.33 0 3 1.735 0 23 1.450 81.9 0 40 1.767 90.0 103.6 0 48 0.818 113.0 118.4 133.8 31 40. 0.4655 0.4471 0.0633 1.000 3.54 0 11 1.332 0 44 1.471 101.5 0 47 1.153 64.9 121.7 33 38. 0.6839 0.4944 0.1406 1.000 3.24 0 PD1 1.940 0 42 1.601 105.9 0 50 1.172 134.7 110.2 34 38. 0.8041 0.7425 -0.0586 1.000 2.59 0 PD2 2.887 0 13 1.518 39.0 0 28 1.860 137.9 147.7 7 39 0.991 70.6 55.0 92.7 35 38. 0.7200 0.8772 0.0310 1.000 0.98 0 21 1.730 0 28 1.760 111.5 0 29 1.918 91.9 152.6 0 41 1.451 41.9 150.7 56.4 36 38. 1.3108 0.7468 0.4260 1.000 1.17 0 9 1.135 39 36. 1.2436 0.7809 0.0189 1.000 2.77 0 5 1.979 3 13 1.250 140.9 5 34 0.991 133.7 84.5 40 36. 1.0389 0.6489 0.2384 1.000 2.29 0 PD1 2.988 0 PD2 2.885 59.0 0 2 1.216 93.7 38.0 0 6 1.850 117.3 62.7 45.3 0 10 1.266 47.4 102.6 140.1 136.6 0 30 1.767 143.2 145.8 108.2 98.9 109.8 41 35. 0.7569 0.9375 0.0957 1.000 0.28 0 21 1.166 0 29 1.644 137.7 0 35 1.451 82.0 76.3 0 46 1.309 86.3 74.9 121.0 42 34. 0.5707 0.5592 0.1385 1.000 2.54 0 PD1 2.833 0 8 1.240 73.3 0 18 1.920 113.5 133.3 0 33 1.601 41.2 113.8 90.3 0 47 1.538 150.5 134.7 57.6 109.4 44 33. 0.5783 0.3974 0.0533 1.000 4.18 0 31 1.471 0 49 1.052 121.1 0 50 1.484 110.3 126.7 45 33. 0.6954 0.6538 0.3470 1.000 1.06 0 PD1 3.032 0 22 1.972 39.4 0 26 0.913 53.7 19.9 0 51 1.370 81.3 52.4 58.7 46 32. 0.8364 0.9151 0.1523 1.000 0.33 0 21 1.696 0 29 1.815 96.8 0 41 1.309 43.3 61.0 47 32. 0.4649 0.5157 0.0923 1.000 2.89 0 11 1.342 0 18 1.700 137.9 0 31 1.153 64.0 90.6 0 42 1.538 95.0 72.6 126.1 48 32. 1.2412 0.6184 0.2861 1.000 2.68 0 23 1.975 0 27 2.036 167.8 0 30 0.818 40.2 145.7 49 31. 0.5810 0.3408 0.0166 1.000 4.79 0 44 1.052 50 31. 0.6835 0.4498 0.0814 1.000 3.86 0 PD1 2.887 0 33 1.172 28.5 0 44 1.484 151.9 124.6 51 31. 0.6855 0.7156 0.2859 1.000 0.88 0 PD1 3.133 0 22 1.571 30.9 0 26 1.187 53.0 47.0 0 45 1.370 73.1 83.9 41.1 Atom Code x y z Height Symmetry transformation PD2 1 0.4274 0.8457 -0.0757 1.17 -0.5000+X 1.5000-Y 0.0000-Z PD2 2 1.4274 0.8457 -0.0757 3.10 0.5000+X 1.5000-Y 0.0000-Z 13 3 1.3116 0.8457 0.0166 2.43 0.5000+X 1.5000-Y 0.0000-Z 28 4 1.2174 0.6553 0.0743 3.39 0.5000+X 1.5000-Y 0.0000-Z 34 5 1.3041 0.7575 0.0586 2.87 0.5000+X 1.5000-Y 0.0000-Z 37 6 0.9282 0.4554 0.3325 3.06 1.0000-X -0.5000+Y 0.5000-Z 39 7 0.7436 0.7191 -0.0189 2.45 -0.5000+X 1.5000-Y 0.0000-Z 43 8 0.8040 0.5485 0.3954 1.82 1.0000-X 0.5000+Y 0.5000-Z Molecule 2 Atom Peak x y z SOF Height Distances and Angles 1 69. 0.0484 0.3515 0.0148 1.000 0.00 0 52 1.250 7 54. 0.1663 0.4456 0.1419 1.000 0.00 0 52 1.725 52 31. 0.0677 0.3806 0.0864 1.000 0.00 0 1 1.250 0 7 1.725 142.1 Molecule 3 Atom Peak x y z SOF Height Distances and Angles 12 50. 0.4595 0.2438 0.0741 1.000 Molecule 4 Atom Peak x y z SOF Height Distances and Angles 15 44. 0.5436 0.1516 0.1679 1.000 Molecule 5 Atom Peak x y z SOF Height Distances and Angles 20 41. 0.3121 0.3560 0.0526 1.000 Molecule 6 Atom Peak x y z SOF Height Distances and Angles 25 41. 0.3323 0.7513 0.2031 1.000 0.00 0 32 1.867 32 39. 0.4334 0.8453 0.2268 1.000 0.00 0 25 1.867 Molecule 7 Atom Peak x y z SOF Height Distances and Angles 37 37. 0.0718 0.9554 0.1675 1.000 Molecule 8 Atom Peak x y z SOF Height Distances and Angles 38 36. 0.4581 0.6506 0.0628 1.000 Molecule 9 Atom Peak x y z SOF Height Distances and Angles 43 33. 0.1960 0.0485 0.1046 1.000 0.0 seconds CPU time +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + s92 finished at 18:03:33 Total CPU time: 3.9 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++