+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXS-97 - CRYSTAL STRUCTURE SOLUTION - WinGX VERSION + + Copyright(C) George M. Sheldrick 1986-97 Release 97-2 + + s92 started at 09:39:43 on 21 Nov 2002 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL s92 in P-1 CELL 0.71073 8.6560 10.2951 25.0197 82.829 88.605 73.299 ZERR 2.00 0.0002 0.0002 0.0005 0.001 0.001 0.001 LATT 1 SFAC C H N S CR UNIT 66 48 12 32 2 V = 2118.70 At vol = 18.9 F(000) = 1088.0 mu = 1.10 mm-1 Max single Patterson vector = 46.6 cell wt = 2139.08 rho = 1.676 OMIT 4.00 180.00 ESEL 1.200 5.000 0.005 0.700 0 TREF HKLF 4 2588 Reflections read, of which 0 rejected Maximum h, k, l and 2-Theta = 11. 11. 32. 54.81 INCONSISTENT EQUIVALENTS h k l F*F Sigma(F*F) Esd of mean(F*F) 1 3 0 87.15 1.08 16.64 -1 4 0 208.68 1.10 44.72 0 4 0 30.52 0.33 1.89 -4 -6 1 193.26 4.18 29.60 -1 -6 1 39.59 1.22 6.86 1 7 1 106.03 2.16 13.74 1 -7 2 57.38 1.15 6.91 -1 2 2 934.10 8.76 51.18 -2 4 3 19.01 0.49 2.71 0 2 4 394.70 7.77 92.30 -2 4 4 66.37 0.90 14.93 0 3 6 99.32 2.23 19.22 -1 4 6 125.69 1.06 46.16 0 4 6 110.64 0.33 16.57 0 6 6 95.38 2.65 21.94 0 -2 7 67.71 1.68 8.68 1 -2 7 35.72 1.21 9.38 -2 0 7 12.95 0.70 6.47 1 6 7 50.39 0.66 23.40 -1 1 9 14.94 0.77 4.06 4 3 9 55.72 1.50 7.64 0 6 10 31.22 0.68 9.05 2 1 16 234.53 5.21 29.66 2 1 17 485.13 9.65 56.90 -1 4 17 397.63 6.04 31.16 -1 -4 23 51.39 2.81 27.78 1248 Unique reflections, of which 955 observed R(int) = 0.0751 R(sigma) = 0.0623 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) 0. 33. 108. 115. 99. 132. 53. 58. 52. 60. 74. 65. 88. N(measured) 0. 33. 115. 123. 112. 140. 67. 67. 71. 77. 109. 114. 168. N(theory) 30. 72. 177. 276. 342. 414. 296. 415. 560. 746. 1119. 1651. 2561. 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 = 15365 / 6240 Observed E .GT. 1.200 1.300 1.400 1.500 1.600 1.700 1.800 1.900 2.000 2.100 Number 319 269 214 179 155 129 113 95 77 62 Centric Acentric 0kl h0l hk0 Rest Mean Abs(E*E-1) 0.968 0.736 0.945 0.886 0.962 0.999 0.1 seconds CPU time SUMMARY OF PARAMETERS FOR s92 in P-1 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 18 nf 8 s+ 0.800 s- 0.200 wr 0.200 PHAN steps 10 cool 0.900 Boltz 0.400 ns 321 mtpr 40 mnqr 10 TREF np 1024. nE 583 kapscal -0.900 ntan 2 wn -0.950 FMAP code 8 PLAN npeaks -79 del1 0.500 del2 1.500 MORE verbosity 1 TIME t 9999999. 193 Reflections and 310. unique TPR for phase annealing 193 Phases refined using 310. unique TPR 226 Reflections and 310. unique TPR for R(alpha) 0.0 seconds CPU time 13 Unique negative quartets found, 13 used for phase refinement 0.0 seconds CPU time Highest memory used to derive phase relations = 1874 / 3307 ONE-PHASE SEMINVARIANTS h k l E P+ Phi 2 -4 14 2.222 0.45 -4 -4 8 2.512 0 -2 8 1.501 -4 0 8 2.493 0.48 0 -4 2 1.463 0 2 4 1.387 2 0 0 1.277 0 -2 6 1.374 -2 0 2 1.241 -4 0 6 1.570 0.46 2 4 8 1.455 0 6 6 1.231 0.47 -4 2 0 1.937 0.91 -2 4 0 1.235 0.59 -6 0 4 1.564 0.47 -4 0 10 1.258 0.50 2 4 4 1.397 6 8 0 2.261 6 0 6 1.641 4 -2 2 1.519 0.87 -2 2 6 1.236 -6 0 6 1.401 -4 -6 4 1.426 0.52 -2 4 16 1.403 0 -4 14 1.378 0.48 4 6 6 1.425 0.49 0 -4 12 1.215 0.53 2 6 4 2.377 0.62 -4 2 8 1.425 0.46 0 4 22 1.623 0 -4 10 1.392 0.46 Expected value of Sigma-1 = 0.564 Following phases held constant with unit weights for the initial 4 weighted tangent cycles (before phase annealing): h k l E Phase/Comment 2 -1 1 3.274 random phase -2 -3 1 3.234 random phase 1 4 7 2.676 random phase -4 -5 3 2.115 random phase 0 -2 8 1.501 random phase 0 -3 1 1.289 random phase 2 3 2 1.790 random phase 0 2 4 1.387 random phase -2 0 2 1.241 random phase -1 1 10 1.269 random phase -3 -1 3 1.410 random phase 0 -2 3 1.541 random phase -4 2 0 1.937 0 sigma-1 = 0.914 -2 -3 4 1.436 random phase -3 -3 2 2.001 random phase -5 -3 5 2.059 random phase 2 4 4 1.397 random phase -3 2 7 2.098 random phase 3 6 1 1.306 random phase 4 -2 2 1.519 0 sigma-1 = 0.870 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 13 Unique NQR employed in phase annealing 128 Parallel refinements, highest memory = 1698 / 51850 0.0 seconds CPU time STRUCTURE SOLUTION for s92 in P-1 Phase annealing cycle: 1 Beta = 0.32829 Ralpha 0.256 0.486 0.261 0.170 0.428 0.413 0.417 0.449 0.297 0.332 0.196 0.285 0.265 0.396 0.233 0.327 0.337 0.425 0.611 0.696 Nqual 0.269-0.148-0.393-0.804-0.407 0.737-0.560-0.347-0.339 0.033-0.102-0.328-0.489-0.253 0.319-0.390-0.216 0.519-0.161 0.231 Mabs 0.753 0.641 0.738 0.820 0.670 0.672 0.686 0.673 0.735 0.708 0.784 0.734 0.749 0.684 0.760 0.722 0.708 0.668 0.615 0.595 Phase annealing cycle: 2 Beta = 0.36477 Ralpha 0.075 0.142 0.104 0.104 0.095 0.134 0.099 0.093 0.094 0.079 0.096 0.096 0.117 0.100 0.074 0.085 0.116 0.149 0.152 0.119 Nqual -0.547-0.347-0.905-0.943-0.883-0.064-0.652-0.914-0.608-0.928-0.675-0.744-0.300-0.532 0.358-0.897-0.614 0.391-0.805-0.273 Mabs 1.068 0.965 0.974 1.065 1.033 0.973 1.075 1.017 1.057 1.075 1.024 0.988 1.005 1.045 1.071 1.041 1.003 0.925 0.925 0.952 Phase annealing cycle: 3 Beta = 0.40530 Ralpha 0.080 0.077 0.085 0.086 0.081 0.112 0.095 0.095 0.073 0.078 0.092 0.099 0.106 0.081 0.072 0.081 0.100 0.102 0.137 0.120 Nqual -0.576-0.330-0.877-0.785-0.850-0.661-0.404-0.733-0.670-0.910-0.805-0.931-0.340 0.108 0.231-0.914-0.664-0.337-0.878-0.257 Mabs 1.100 1.114 0.999 1.035 1.078 1.008 1.052 1.014 1.085 1.088 1.038 1.037 0.988 1.106 1.155 1.116 1.026 0.975 0.947 0.989 Phase annealing cycle: 4 Beta = 0.45033 Ralpha 0.089 0.081 0.083 0.091 0.084 0.119 0.087 0.084 0.072 0.077 0.097 0.106 0.100 0.082 0.081 0.095 0.097 0.106 0.109 0.098 Nqual -0.543-0.800-0.700-0.909-0.938-0.284-0.272-0.853-0.454-0.701-0.846-0.882 0.387 0.152 0.198-0.961-0.760-0.441-0.895-0.388 Mabs 1.109 1.143 1.044 1.064 1.098 1.014 1.063 1.028 1.132 1.115 1.061 1.023 1.045 1.128 1.167 1.091 1.053 0.986 1.005 1.030 Phase annealing cycle: 5 Beta = 0.50037 Ralpha 0.084 0.083 0.080 0.085 0.084 0.116 0.088 0.090 0.079 0.073 0.089 0.087 0.097 0.080 0.076 0.096 0.102 0.103 0.114 0.089 Nqual -0.391-0.909-0.795-0.871-0.894-0.449-0.203-0.930-0.572-0.713-0.664-0.786-0.138-0.066 0.165-0.977-0.616-0.415-0.889-0.301 Mabs 1.105 1.166 1.025 1.088 1.095 1.010 1.083 1.033 1.153 1.135 1.071 1.077 1.024 1.119 1.191 1.114 1.050 1.022 1.037 1.055 Phase annealing cycle: 6 Beta = 0.55597 Ralpha 0.078 0.086 0.080 0.089 0.091 0.114 0.076 0.087 0.075 0.072 0.085 0.084 0.102 0.087 0.072 0.094 0.110 0.107 0.093 0.086 Nqual -0.410-0.913-0.816-0.891-0.929-0.384-0.365-0.725-0.801-0.710-0.689-0.706 0.162 0.153-0.037-0.949-0.836-0.568-0.849-0.511 Mabs 1.130 1.197 1.055 1.092 1.112 1.041 1.105 1.067 1.173 1.152 1.087 1.105 1.056 1.124 1.190 1.127 1.041 1.045 1.064 1.094 Phase annealing cycle: 7 Beta = 0.61774 Ralpha 0.084 0.083 0.074 0.091 0.087 0.104 0.079 0.096 0.083 0.073 0.079 0.092 0.113 0.089 0.084 0.088 0.117 0.112 0.099 0.088 Nqual -0.458-0.912-0.843-0.579-0.942-0.748-0.586-0.852-0.619-0.725-0.852-0.729-0.010-0.309-0.045-0.977-0.744-0.353-0.945-0.537 Mabs 1.161 1.203 1.068 1.113 1.112 1.053 1.127 1.071 1.207 1.170 1.117 1.111 1.057 1.139 1.203 1.153 1.050 1.113 1.071 1.110 Phase annealing cycle: 8 Beta = 0.68638 Ralpha 0.078 0.080 0.082 0.084 0.087 0.114 0.083 0.082 0.082 0.077 0.083 0.094 0.104 0.098 0.082 0.092 0.100 0.087 0.104 0.091 Nqual -0.548-0.913-0.830-0.732-0.943-0.385-0.566-0.950-0.815-0.801-0.688-0.840-0.138-0.581-0.018-0.962-0.797-0.109-0.955-0.520 Mabs 1.150 1.203 1.066 1.121 1.116 1.064 1.136 1.074 1.200 1.194 1.127 1.139 1.060 1.133 1.224 1.157 1.091 1.139 1.088 1.117 Phase annealing cycle: 9 Beta = 0.76264 Ralpha 0.087 0.083 0.086 0.085 0.086 0.109 0.084 0.082 0.080 0.076 0.083 0.088 0.107 0.090 0.085 0.087 0.096 0.091 0.105 0.089 Nqual -0.578-0.913-0.995-0.845-0.921-0.343-0.407-0.853-0.639-0.807-0.694-1.000-0.126-0.448-0.023-0.822-0.862-0.125-0.941-0.663 Mabs 1.158 1.206 1.058 1.127 1.127 1.050 1.132 1.075 1.191 1.186 1.116 1.127 1.068 1.141 1.205 1.159 1.071 1.151 1.102 1.103 Phase annealing cycle: 10 Beta = 0.84738 Ralpha 0.093 0.085 0.073 0.081 0.085 0.102 0.085 0.084 0.074 0.078 0.081 0.082 0.107 0.095 0.083 0.091 0.103 0.082 0.104 0.089 Nqual -0.561-0.914-0.855-0.600-0.942-0.412-0.611-0.941-0.814-0.753-0.652-1.000 0.143-0.346-0.048-0.842-0.804-0.143-0.941-0.433 Mabs 1.147 1.208 1.078 1.136 1.123 1.069 1.140 1.078 1.193 1.190 1.122 1.140 1.081 1.154 1.226 1.178 1.085 1.158 1.113 1.120 Phase refinement cycle: 1 Ralpha 0.083 0.087 0.081 0.081 0.092 0.109 0.087 0.088 0.077 0.080 0.079 0.090 0.108 0.093 0.078 0.087 0.095 0.082 0.109 0.090 Nqual -0.570-0.917-0.851-0.716-0.943-0.854-0.354-0.887-0.626-0.768-0.654-1.000-0.126-0.613-0.013-0.829-0.861-0.143-0.957-0.401 Mabs 1.163 1.220 1.081 1.130 1.130 1.070 1.151 1.081 1.203 1.189 1.130 1.146 1.077 1.139 1.218 1.169 1.082 1.159 1.112 1.118 Try Ralpha Nqual Sigma-1 M(abs) CFOM Seminvariants 1551035. 0.077 -0.592 0.711 1.169 0.205 -+--+ +-+++ --+++ +---+ --+++ ++--+ - 1463719. 0.088 -0.917 0.621 1.222 0.089 ----- +++-+ +-+-+ +--++ -+--- +-++- + 1027139. 0.078 -0.821 0.598 1.089 0.095 ++--+ +++++ +-+++ -++++ -++-- +---+ + 941391. 0.084 -0.721 0.599 1.140 0.136 +---+ +--+- --+-- -++-+ -+-+- ++--+ + 512651. 0.094 -0.945 0.773 1.134 0.094 -+--- +--+- +++-+ +++-+ +++++ -++-+ - 466103. 0.109 -0.868 0.622 1.075 0.116 +-++- -++-+ --+-- +-+-+ --+-+ ++++- + 233363. 0.088 -0.375 0.583 1.151 0.418 +++++ -++++ +-+++ +++++ -+-++ ----+ - 1166815. 0.084 -0.853 0.706 1.092 0.094 ----- --+-+ +-+++ ++-++ ----+ +-+++ + 1639771. 0.081 -0.586 0.189 1.209 0.214 -+--+ -++-+ +-+++ +++-- ++--- +-++- - 1907399. 0.081 -0.769 0.408 1.199 0.114 +++++ --+-+ +++-+ --+++ +--+- -+-++ + 1148387. 0.089 -0.713 0.763 1.129 0.145 -++++ -++-+ +-+-- +++-+ -++-- -++++ - 1547631. 0.087 -1.000 0.670 1.146 0.087 ++++- +--+- +-+++ -++++ -+++- ++--- + 1446699. 0.105 -0.141 0.681 1.080 0.759 +-+++ +++++ +++++ +---+ ++-++ +++-- + 942039. 0.093 -0.464 0.618 1.152 0.329 ----+ ---+- --+-+ +-+++ +++++ ----- - 515891. 0.082 -0.002 0.008 1.226 0.980 -+++- --++- -+-++ ----+ -+--+ +++++ + 482303. 0.090 -0.830 0.686 1.179 0.104 +---+ ---+- +++-+ ++--+ -++-- +++-+ + 314363. 0.100 -0.730 0.526 1.097 0.149 -+--+ +-+-+ -++++ ----+ ---++ ---++ + 1571815. 0.085 -0.154 -0.064 1.164 0.719 +-+++ +-+-+ +--++ ++--+ ---+- --++- + 1567619. 0.103 -0.951 0.860 1.116 0.103 +---+ ---+- +++++ ----+ -++-- -++-+ - 1546639. 0.090 -0.409 0.069 1.130 0.383 --++- +++-+ --+-+ -+++- -+--- +-+-+ + 1441739. 0.107 -0.821 0.713 1.129 0.123 +-+++ +--+- -++-- +++-+ +++-- -++++ - 917239. 0.097 -0.823 -0.073 1.138 0.113 +-++- +++++ +-+-+ ++--- ++-++ -+--- - 391891. 0.108 0.053 0.730 1.059 1.113 --+++ +++-+ --+-- +-+++ -+--- ++++- - 1959455. 0.093 -0.924 0.696 1.111 0.093 +-++- +---+ +-++- ++--+ ---+- +-+++ + 1408667. 0.087 -0.852 0.753 1.156 0.097 +++++ +++-+ +-++- --+++ --+++ --+++ - 751879. 0.080 -0.453 0.642 1.201 0.327 +---+ ---+- +-+++ +---+ -++-- +---+ + 1662243. 0.082 -0.277 0.592 1.178 0.535 ++--+ +++++ --++- -+-++ ++-++ +---- + 2019759. 0.081 -0.608 -0.020 1.234 0.198 +---- -++-+ -+++- +++-- +++++ -+-++ + 1710187. 0.091 -0.633 0.166 1.221 0.192 +---- --+-+ --++- --+-- +-++- --++- + 162327. 0.106 -0.859 0.099 1.056 0.114 +-++- +++++ -+++- -++-- ++--+ -+++- + 811635. 0.123 -0.788 0.693 1.132 0.149 +---+ -+-+- -++++ -++-+ +-+++ --+++ + 1961023. 0.089 -0.728 0.180 1.156 0.138 ++++- --++- --++- -+-+- -++-- -+--+ - 777891. 0.103 -0.622 0.256 1.071 0.210 ----+ ---+- +++++ ---+- -++-+ -++-- + 394479. 0.083 -0.357 0.684 1.151 0.434 ----+ ++--- +++++ ---++ ----- ++--- + 1603643. 0.091 -0.771 0.068 1.153 0.123 ++++- +--+- --++- +--+- -+++- +--++ - 994439. 0.082 -0.907 0.618 1.175 0.084 +---- +-+-+ --+-- +++-+ +--+- --+++ + 1457179. 0.090 -0.484 0.418 1.157 0.308 +-++- ++-++ --+-+ +++-+ ++-++ -+-+- + 1935371. 0.077 -0.639 0.011 1.217 0.174 ++++- ++-+- +++-+ +-++- +-+++ -++++ + 1515555. 0.077 -0.808 0.105 1.167 0.097 -+++- +-++- --+++ ----- +++-+ ++-+- - 767383. 0.086 -0.889 0.683 1.167 0.090 --++- -++-+ ++++- +--++ +-++- -+--+ + 1992443. 0.084 -0.509 0.678 1.233 0.279 --+++ -+--- +++++ ---++ +-++- ++-++ - 803191. 0.074 -0.440 0.908 1.205 0.335 -+--- ++--- --+++ ----+ --++- -+++- - 455. 0.087 -0.828 0.701 1.150 0.102 +---+ ---+- +-++- +---+ -++-+ +---+ - 1135739. 0.092 -0.593 0.735 1.142 0.220 +++++ +++-+ --++- +--++ -++-+ +-++- - 1485439. 0.084 -0.951 0.532 1.156 0.084 -++++ +-+-+ -++-- -+--+ +-+-+ ++-++ - 1574331. 0.081 -0.814 0.041 1.172 0.099 +++++ +++-+ --+-- ---+- -++-+ +-+++ - 1962935. 0.089 -0.259 0.667 1.208 0.567 +-++- --+++ +++-+ ----+ --++- +++-- - 1908467. 0.085 -0.933 0.654 1.174 0.085 -+--+ +++-+ +-+-+ +++-+ +++-- --+++ + 445407. 0.090 -0.873 0.472 1.160 0.096 +++++ +++++ --+-+ ++-++ -++-+ ++-+- - 129883. 0.075 -0.495 0.054 1.172 0.283 +-+++ ++--- -+++- +-+-- ----- ++--- + 649415. 0.082 -0.354 0.731 1.231 0.437 +---+ ---+- +-++- -+--+ -++-- ++--- + 772791. 0.092 -0.817 0.756 1.173 0.110 -++++ +-+++ ++++- +++-+ +-+++ +-+-- + 1463099. 0.092 -0.866 0.711 1.105 0.099 ++--- ++-+- -++-- ---++ -++++ -++++ - 1038455. 0.095 0.317 0.520 1.193 1.700 ++++- ----- +++++ +-+++ ++-+- ---++ + 877731. 0.078 -0.842 0.787 1.122 0.089 ----+ -+--- +-+-- +--++ +-+-- -+++- + 313095. 0.088 0.133 0.770 1.232 1.261 ----+ ++--- ++++- ---++ ----- ++--- - 1537067. 0.093 -0.939 0.537 1.135 0.093 +-+++ +--+- +-+-- +---+ ++-+- ---+- - 320159. 0.077 -0.146 0.756 1.121 0.724 --+++ ----- ++++- ---++ +++++ -+--- - 1039883. 0.091 -0.833 0.114 1.131 0.105 -+--- +---- +++++ --+-- -+--+ ++--- - 780071. 0.093 0.000 0.790 1.154 0.995 +---+ -+-+- -++++ -++-+ --+++ --+-- - 43599. 0.089 -0.249 0.510 1.166 0.581 -++++ -++-+ +++-+ +++-+ ++-+- -+--+ + 547007. 0.083 -0.513 0.470 1.250 0.274 -++++ --+-+ -++-+ ----+ ----+ ++-++ - 627407. 0.085 -0.644 0.632 1.186 0.179 -++++ +++-+ ++++- +-+-+ --++- -+-+- + 155371. 0.085 -0.974 0.080 1.179 0.085 ----- --+++ +++-+ ++-+- --+-+ +-+-+ - 794707. 0.088 -0.973 0.118 1.165 0.088 ++--+ +-+-+ +-+-- +-++- ----- -++++ - 1775291. 0.086 0.030 0.781 1.155 1.046 +++++ --+++ -+++- +--++ --+-- -++-- + 902867. 0.082 -0.561 -0.101 1.179 0.234 -++++ +++-+ -++-+ ----- -++-- ---+- - 786763. 0.090 -0.469 0.610 1.118 0.321 ++--- ++-+- +-+-+ --+++ +-+-+ -+--- - 16623. 0.086 -0.224 0.868 1.238 0.613 --+++ -+-+- ++++- +--++ --++- +++++ - 874007. 0.102 -0.887 -0.123 1.132 0.106 +-++- --+++ ----- -++-+ --+-- -+--- - 84551. 0.092 -0.086 0.425 1.212 0.839 -++++ --+++ +-+-+ -++-+ ---++ +--++ + 1852523. 0.103 -0.015 0.614 1.210 0.976 --++- --+-+ -+++- +++++ +-+-+ ----- + 1891503. 0.078 -0.641 0.602 1.154 0.174 +++++ --+-+ +-+-+ +++++ +--+- --++- - 1453475. 0.082 -0.828 0.556 1.132 0.097 +++++ -+-++ +-+-- +++++ -+-++ -+--+ - 836631. 0.090 -0.924 0.691 1.143 0.090 ----+ +-+-- --+-+ -++++ -+-++ +++++ + 1382091. 0.094 0.182 0.476 1.225 1.375 -++++ --+++ +-+-+ -++-+ ---++ +---+ + 1634083. 0.087 -1.000 0.084 1.172 0.087 +++++ +--++ -++-- ++-+- +-+-- --+-+ - 459831. 0.077 -0.907 0.629 1.158 0.079* +---+ ---+- +-+-- +---+ -++-- ----+ - 930827. 0.087 -0.719 -0.111 1.136 0.140 -+++- --+-- ++-+- +-+-+ -+-++ ++-++ + 249431. 0.088 -0.172 0.703 1.210 0.693 -++++ +++++ -++++ +---+ +++-- --++- + 359187. 0.084 -0.688 0.588 1.095 0.152 ++--+ ---+- --+++ ---++ ++-+- ---++ + 887031. 0.077 -0.248 0.614 1.229 0.571 ++--- ++-+- +-+++ -++++ --+-+ +--+- - 1749559. 0.088 -0.900 0.676 1.134 0.091 ++--- ---+- +-+++ -++++ ++--- -+-++ - 569891. 0.090 -0.772 0.719 1.249 0.122 --+++ -+--- ++++- ---++ --++- ++-+- - 654775. 0.077 -0.822 0.729 1.162 0.093 +---+ ---+- -++-- +-+-+ -+++- +-+-- - 901523. 0.079 -0.361 0.106 1.197 0.426 ++--+ -++++ +++++ ++++- ++--+ ++++- - 26191. 0.095 -0.937 0.816 1.206 0.095 -+--+ +++-+ --+++ ----+ -+++- --++- - 1016267. 0.102 -0.524 0.554 1.109 0.283 ++--- ++-+- --+-- -+-++ +-+++ -+-++ + 1826335. 0.074 -0.871 0.456 1.167 0.080 +++++ -++++ +-+-+ -++++ -+-++ ++-++ - 2019431. 0.082 -0.626 0.656 1.195 0.187 -+--- ----- --+-+ +---+ ++-++ --++- + 679991. 0.085 -0.558 0.235 1.231 0.239 +---- +-+-+ +-++- +---- +---- -++-+ + 30011. 0.089 -0.711 0.449 1.167 0.147 +-++- +++++ +-+-- +---+ ++-++ +--+- - 1933127. 0.103 0.722 0.541 1.128 2.899 +---+ ----- -++-- +-+-+ ++++- ----- + 2031795. 0.085 -0.898 0.690 1.199 0.088 ++--+ --+++ -++++ -+-++ ---+- +-+-- + 561447. 0.083 -0.120 0.658 1.165 0.772 +---+ ++-+- +-+++ ----+ ---++ ----- - 1453263. 0.081 -0.277 -0.103 1.214 0.533 +-+++ --+-- +++-+ ----- -+++- ----+ + 1954651. 0.088 -0.538 0.680 1.135 0.257 +-+++ ---+- +-+++ ++--+ -+++- ----+ - 210475. 0.085 -0.443 0.881 1.249 0.342 ----+ ++-+- -+++- -++++ ---+- +-+-- - 569991. 0.118 -0.895 0.707 1.130 0.121 +---+ +---- +-+-+ ----+ -+--- ++++- - 1173423. 0.092 -0.878 0.101 1.149 0.098 +--++ ---+- ++-+- ++--+ -+++- --+-- - 1429275. 0.083 -0.606 0.054 1.177 0.201 -+--+ --+-+ --+-+ ----- ---++ +++++ + 1448111. 0.099 -0.342 0.551 1.166 0.469 +---+ ----- -++-+ --+-+ ++++- ----- - 252411. 0.101 0.535 -0.126 1.212 2.307 -+--+ +++-+ -++-+ ----- -+++- ---+- + 401455. 0.068 -0.500 -0.097 1.156 0.271 -++++ ----+ -+-+- -+--+ ----+ -+-+- - 190223. 0.085 -0.877 0.785 1.214 0.090 +-+++ ++-+- ++++- ++--+ ---++ --+-+ - 1377227. 0.083 -0.945 0.653 1.151 0.083 ++--- ++--- --+-- -+-++ --+++ +-++- + 71183. 0.084 -0.068 0.551 1.206 0.863 -+--+ +++-+ +++-+ +++-+ -++-- -+--+ + 1268151. 0.077 -0.246 0.196 1.189 0.573 --++- +-+-+ --++- +-++- +---+ --++- - 1232475. 0.091 -0.550 0.583 1.177 0.250 --+++ ----- +++-+ -+-++ ++-++ -+--+ - 1580687. 0.092 -0.917 0.537 1.151 0.093 ++--+ -++++ +-+++ +++++ ++--+ ++-++ + 1476015. 0.096 -0.892 0.598 1.097 0.099 --++- ++-++ +-+-+ ++-++ ++-+- -+--- - 1261951. 0.085 -0.740 0.801 1.210 0.129 -++++ --+++ ++++- +-+-+ +-+++ +-+-+ - 471223. 0.092 -0.900 0.636 1.104 0.094 ++--- +--+- +++-+ +-+++ +++-- +-++- - 1340423. 0.083 0.441 0.750 1.177 2.018 +++++ +++-+ --+++ ++-++ +++-+ -+++- - 242307. 0.099 -0.835 0.689 1.184 0.112 --++- --+++ -++-- +++++ --+-+ +-+-- - 112795. 0.082 -0.678 0.694 1.188 0.156 ----+ --+-- +-+-+ +--++ -+--+ +-+-- + 82411. 0.104 -0.771 0.688 1.160 0.136 +-+++ -+-+- --+++ --+-+ --+-+ ++--- - 491391. 0.082 -0.551 0.817 1.209 0.241 -+--- +---- +-+-- --+-+ +++-+ -++-- + 809331. 0.086 -0.764 0.684 1.182 0.121 +-++- +++++ ++++- ----+ ++-++ +-+-- + 1925595. 0.106 0.438 0.540 1.384 2.031 +++++ +++-+ +++++ +++++ +++++ ++-++ - 1214627. 0.089 0.404 0.752 1.244 1.922 -++++ +-+-+ +-+-+ --+-+ --+++ -++-- - 463635. 0.100 -0.968 0.848 1.190 0.100 ----+ -+--- --++- -++++ +-++- +-+++ + 448727. 0.083 -0.880 0.440 1.243 0.088 -++++ --+-+ +++-+ -++-+ ---++ ---+- - 1572183. 0.090 -0.163 0.508 1.146 0.710 -++++ -+--+ -++-- +---+ -++-- ++-++ + 740667. 0.082 -0.574 0.193 1.183 0.223 --+++ -+++- -++++ -+++- +---- --++- - 2061851. 0.093 -0.830 0.627 1.183 0.107 +-++- --+++ -++-- +++-+ --+-- --+-- + 1231395. 0.077 -0.814 -0.119 1.172 0.095 +++++ +++-+ +++-- ++++- -++++ ++-+- - 1048507. 0.087 -0.770 0.838 1.152 0.120 ----+ +++-- --+++ --+++ ---+- +-+-+ + 203771. 0.106 -0.997 0.761 1.144 0.106 --++- -++-+ +-+-+ +--++ ++++- +++-- - 305551. 0.081 -0.741 0.860 1.181 0.125 ++--- ----- --++- ++-++ ++-+- +++-- + 1527755. 0.092 -0.806 0.127 1.137 0.112 --+++ -+-+- +++-+ +--+- --++- +++++ - 1347319. 0.077 -0.819 0.861 1.202 0.094 ----- +-+-+ --++- -++++ +--++ --+-+ - 445139. 0.079 -0.876 0.459 1.224 0.084 -++++ -++-+ +++-+ +++-+ -+-+- -+-++ + 1140843. 0.091 -0.773 0.446 1.120 0.123 -+++- -++++ --+-+ ++--+ ++--- +--+- + 1258099. 0.089 -0.761 0.044 1.142 0.125 ++--+ +++++ +++++ --++- +++++ +-+++ + 2073127. 0.077 -0.884 0.666 1.151 0.081 +-+++ ++-+- -++-- -++-+ +---+ +-+-+ - 1761591. 0.091 -0.767 0.756 1.106 0.125 ----+ ++++- +++++ -+-++ ++--- --++- + 2045027. 0.083 -0.818 0.711 1.176 0.100 +-++- +-+++ -+++- +++-+ ----- --++- - 687231. 0.094 -0.870 0.493 1.154 0.101 -+--+ +++-+ -++-+ -+--+ ++++- ++-+- + 1172903. 0.089 -0.984 0.861 1.138 0.089 +---+ -+--- --++- -++-+ +-+-+ +-+-+ - 1025355. 0.092 -0.892 0.770 1.081 0.096 ----+ ++-+- -++-- -++++ +---- +-+-+ - 454615. 0.084 -0.822 0.632 1.101 0.101 ++--- +---- ++++- +++++ -++-- ++-+- + 969663. 0.098 -0.893 0.702 1.159 0.102 --++- --+++ +++-- ++-++ --+++ --+-- - 437615. 0.093 -0.761 0.648 1.172 0.129 ----+ -+--- -++-- -++++ +-++- ----- - 87523. 0.079 -0.818 0.545 1.122 0.097 ----+ -+--- -++-+ +++++ +-++- +---+ + 1957507. 0.092 -0.846 0.649 1.171 0.102 -+--+ +++-+ -++++ -+--+ -+++- ++-+- - 1741459. 0.090 -0.866 0.708 1.142 0.097 -++++ --+-+ --+-- ----+ +---+ +++++ - 192547. 0.091 -0.815 0.743 1.141 0.109 +-+++ ---+- -++++ -++-+ -++-- -++++ + 599499. 0.093 -0.886 0.611 1.136 0.097 ++--- --+-- ++++- +++++ ++--- ++-+- + 1481191. 0.098 -0.954 0.850 1.137 0.098 ----+ ++--- --+++ --+++ +--+- --+-- + 1291043. 0.091 -0.850 0.609 1.126 0.101 ++--- ++--- -++++ +--++ --+++ ++-+- - 818795. 0.103 -0.916 0.696 1.169 0.104 +---+ ++-+- --++- --+-+ +--++ -+--+ + 306967. 0.083 -0.756 0.668 1.157 0.120 -+--+ +-+++ --+++ ++--+ --+++ +---+ - 1109243. 0.095 -0.819 0.483 1.143 0.112 -+--+ --+++ --+-+ ++--+ ---++ ++-+- + 1955031. 0.086 -0.999 0.626 1.138 0.086 +---+ ---+- --+-- --+-+ -+++- -+-+- - 98803. 0.081 -0.777 0.496 1.188 0.111 -+--+ --+++ +-+-+ -++-+ ----+ +---- + 586271. 0.108 -0.813 0.624 1.103 0.127 -++++ --+++ --+++ ----+ +---+ ++-+- - 236547. 0.083 -0.869 -0.077 1.156 0.089 +++++ +++++ +--+- +-+++ ++-++ ++--- - 1695671. 0.085 -0.953 0.764 1.169 0.085 --+++ ---+- -++++ +-+++ +++-+ +-+-- + 1567543. 0.082 -0.908 0.635 1.175 0.084 -+--+ -++++ +++-+ --+-+ -+--- +-+-- + 269735. 0.084 -0.768 -0.090 1.133 0.117 --+++ +++-- +++-- ---+- ---+- +--+- + 1963923. 0.090 -0.965 0.478 1.143 0.090 ++++- ++--- +++-+ +++++ +-+++ ++-++ - 123591. 0.085 -0.886 0.730 1.109 0.089 -+--+ -+-+- +-++- --+-+ +---- ---+- - 908011. 0.081 -0.935 0.600 1.140 0.082 ----+ -+--- -++-+ +++++ +-++- -+--+ + 1699487. 0.097 -0.887 -0.265 1.099 0.101 +-+++ ++++- ----+ +++-+ ----+ -+-+- + 1051563. 0.083 -0.823 0.490 1.150 0.099 +-+++ +---- -++-+ +++-+ ++--- ++--- + 1776179. 0.090 -0.757 0.564 1.156 0.127 -++++ --+++ +-+-+ --+-+ +--++ ++--+ - 27807. 0.081 -0.798 0.534 1.174 0.105 -++++ --+-+ +++-+ --+-+ +--++ -+--- - 1525559. 0.085 -0.788 0.753 1.142 0.111 --+++ ---+- ++++- +--++ +++++ +-+++ + 687207. 0.094 -0.863 0.655 1.184 0.101 +---+ -+--- ++++- ----+ +-+-+ ++-+- - 62823. 0.084 -0.754 -0.124 1.200 0.122 --+++ ----- +++-+ ---+- -++++ ---+- + 1149943. 0.122 -0.935 0.660 1.043 0.122 +---+ ---+- +-+++ -+--+ -++-- ----- + 1401023. 0.077 -0.750 0.538 1.215 0.117 +++++ -++++ +++-+ --+++ -+-++ --+++ - 142239. 0.089 -0.987 0.672 1.194 0.089 -++++ +++-+ +-+-+ -++-+ -+++- +-+++ - 1076271. 0.096 -0.927 0.911 1.193 0.097 +---+ -+--- --++- +++-+ +-+++ -++-+ - 929491. 0.082 -0.745 0.638 1.152 0.124 --++- --+++ +-+-- ---++ --+++ -+--+ - 581631. 0.081 -0.763 -0.072 1.153 0.115 --++- ++-++ -+--+ -++++ ++--- +-+-+ - 1891339. 0.098 -0.969 0.810 1.228 0.098 +---+ -+--- --++- -++-+ +-+++ +-++- - 1408843. 0.078 -0.961 0.097 1.129 0.078* --+++ -+-+- -+-+- --+++ ----- --+-- + 1925475. 0.089 -0.840 0.417 1.135 0.101 ++--+ +++-+ -++-+ ++-++ -++++ -+-++ + 671035. 0.097 -0.839 0.856 1.102 0.110 ++--+ -+--- +-++- +++++ +-+-+ +-+-- - 2090447. 0.096 -0.907 0.236 1.142 0.098 --++- +++++ ++++- ---+- ++-+- --+-+ - 2063627. 0.105 -0.945 0.670 1.087 0.106 --++- -++++ +++-- ---++ ++++- +-+++ - 459875. 0.075 -0.778 0.745 1.176 0.104 +-+++ ++-+- -+++- -++-+ ----+ --+-- + 861271. 0.112 -0.933 0.832 1.092 0.112 ----+ ++-+- +++++ -+-++ +---- ++++- - 2032143. 0.085 -0.762 0.634 1.165 0.121 +++++ +-+++ --+++ ---++ +-+-- -+--- + 471927. 0.107 -0.853 0.650 1.031 0.117 +---- ++-+- --+++ +-+-+ ---++ -+--- + 262483. 0.095 -0.991 0.133 1.151 0.095 --++- -++-+ --+-+ --++- +++-- +++-- + 270619. 0.094 -0.832 0.663 1.180 0.108 +---+ -+--- -+++- +++-+ +-+++ -+-++ - 532119. 0.087 -0.866 0.010 1.179 0.094 --+++ ----- +++-+ ++-+- +++++ -+--- - 563443. 0.077 -0.742 0.560 1.197 0.120 -+--+ +-+++ +-+-+ --+-+ --+-+ ++--+ + 720063. 0.123 -0.885 0.368 1.019 0.128 ++++- -++++ --+-+ -+-++ ++--+ +--++ + 832299. 0.074 -0.766 0.460 1.178 0.108 ----- --+++ --+-+ +++++ +-+-+ +--+- + 1850551. 0.078 -0.763 0.836 1.139 0.113 -+++- -++-+ --++- ----+ +++-- --++- - 1424751. 0.094 -0.866 0.569 1.115 0.101 +--++ ----- -++-+ +++-+ +++-- -+--+ - 1904083. 0.095 -0.778 0.108 1.132 0.125 +---+ ----- +-+-+ ----- -++-- --++- - 1089627. 0.091 -0.911 0.012 1.133 0.092 +---+ -+++- +++-+ -+--- ---++ +-+-- + 1298711. 0.091 -0.888 0.590 1.138 0.095 ----+ ----- +++++ +--++ -++-+ ---+- + 1837771. 0.104 -0.843 0.803 1.160 0.116 --++- --+++ -++++ +++++ --+-+ +++-- - 1823499. 0.081 -0.773 0.109 1.153 0.112 ++--+ --+++ -++++ ++-+- ---+- --+-- + 1547283. 0.086 -0.872 0.558 1.159 0.093 ++--- ++-+- --+-+ ---++ --+++ -+-+- - 1397275. 0.084 -0.897 0.437 1.179 0.086 +++++ -++-+ +++-- +++++ -++++ -+-+- + 1125347. 0.078 -0.888 0.135 1.168 0.082 +---- +---- ---+- --+-+ ++-+- +-+-- - 1240335. 0.089 -0.870 0.824 1.158 0.095 +---+ -+--- --+++ -++-+ +++++ -+++- - 1018207. 0.104 -0.900 0.577 1.160 0.106 --++- +-+-+ -+++- --+++ ----+ ++-+- + 295067. 0.098 -0.990 0.634 1.106 0.098 --+++ ---+- --+-+ -++++ +++-+ ++--+ - 1434647. 0.082 -0.807 0.516 1.104 0.103 +-++- +++++ --+-- -++-+ ++--+ -+--+ + 2045575. 0.088 -0.942 0.893 1.159 0.088 -+--- -+--- +-++- --+-+ --+-- +-++- - 1052155. 0.087 -0.971 0.218 1.208 0.087 ----+ ---+- --++- --++- -++++ ++--- - 1654243. 0.081 -0.746 0.778 1.219 0.122 +-+++ ++-+- ++++- -+--+ ---++ +-+-+ - 1326031. 0.088 -0.893 0.031 1.174 0.091 ----+ ---+- +-+-- ---+- -++-+ ----+ + 1551731. 0.092 -0.813 0.825 1.163 0.111 ----+ ++-+- -++-- --+++ +--+- -++-+ - 230751. 0.085 -0.878 -0.078 1.174 0.090 -+--+ ++--+ +---+ +++-+ +++-- --++- + 753083. 0.091 -0.992 0.652 1.134 0.091 --+++ ---+- +++-+ +--++ +++++ +-+-- + 1484459. 0.085 -0.797 0.121 1.188 0.109 ----+ +-+-- ---+- +++++ -+-++ --++- - 1707111. 0.087 -0.976 0.821 1.185 0.087 ++--- --+-- +-+++ +-+++ ++--- +-+-+ - 1864275. 0.091 -0.955 0.341 1.245 0.091 +++++ +++-+ -++-+ +--++ -++-+ +--++ + 978943. 0.084 -0.845 0.510 1.234 0.095 -++++ -++-+ +++-+ +++-+ -+-+- -+--+ + 528127. 0.084 -0.890 0.051 1.174 0.088 ++--+ +-+++ +++-- --++- --+-- +-+-- + 1559779. 0.089 -0.836 0.288 1.158 0.102 ----- --+-+ --++- ++++- +-+++ --+-+ - 1499803. 0.091 -0.775 0.809 1.169 0.122 +---- --+++ -+++- -++-+ +-++- --+-+ - 1549259. 0.087 -0.876 0.881 1.215 0.093 ----+ ++-+- -+++- --+++ ---+- +-+-- - 555039. 0.098 -0.854 0.497 1.201 0.108 --++- --+-+ +++-+ -+-++ --+++ ++--- + 1315503. 0.082 -0.827 -0.152 1.200 0.097 ++--+ -++++ --+-- +--+- ++--+ ---+- + 1532151. 0.079 -0.987 -0.016 1.213 0.079 -+--+ +-+++ +-+-+ --+-- --+-+ -+--- + 566135. 0.105 -0.966 0.770 1.136 0.105 ----+ ----- +-+-+ ---++ -++-+ -++++ - 1536071. 0.097 -0.777 0.695 1.188 0.127 +++++ +++-+ --+++ +--++ -++-+ +-+++ - 69243. 0.087 -0.917 0.712 1.117 0.088 --+++ ---+- +++++ +--++ +++-+ +-+++ + 346215. 0.090 -0.878 0.164 1.097 0.095 -+--- ---+- ++++- +++-- ++--+ +-+++ + 266767. 0.082 -0.908 0.756 1.159 0.084 --+++ ---+- +-++- ---++ +++++ ----+ - 377719. 0.085 -0.978 0.647 1.164 0.085 +---+ --++- --+++ --+-+ -+++- +---+ + 1888595. 0.091 -0.881 0.875 1.130 0.096 -++++ +++-+ +-++- --+-+ ++++- +-+-+ - 1077531. 0.080 -0.742 -0.781 1.121 0.123 -+--+ ----+ ++--- +++-- -+--+ -+-+- - 1193351. 0.086 -0.764 0.107 1.108 0.121 --+++ ++--- +-+-- ---+- ---+- +-+++ + 1772451. 0.076 -0.977 0.720 1.137 0.076* --++- ++-++ +++++ ---++ ++-+- +-+++ - 271083. 0.101 -0.861 0.507 1.081 0.109 ----+ +---- +++-+ ---++ -+--+ -+-+- + 485619. 0.089 -0.964 -0.067 1.114 0.089 +-+++ +--+- ---++ +-+-+ +++-- ++--+ + 330943. 0.089 -0.847 -0.037 1.192 0.099 -+--- ++--- -++-+ ++--- --++- ---++ - 1521987. 0.072 -0.790 0.666 1.187 0.098 +-++- +--++ ++++- ++--+ ---+- --++- + 1440347. 0.100 -0.824 0.764 1.145 0.116 +++++ +++-+ --+++ ---++ -++-+ --+-+ - 538667. 0.088 -0.822 0.519 1.089 0.105 ++++- --+++ --+-- ++-++ ----- ++-+- - 431. 0.086 -0.934 0.812 1.175 0.087 -+--+ +++++ +++++ -++-+ +++-- +-+-+ - 445623. 0.084 -0.816 0.053 1.188 0.101 ++--+ +-+++ --+++ ---+- --++- ++--- + 295815. 0.100 -0.900 0.402 1.095 0.103 +++++ +++-+ +++-+ -++++ -++++ -+-+- + 875211. 0.093 -0.888 0.539 1.131 0.097 ++--- ++--- -++-- +--++ --+++ ++-+- - 776803. 0.076 -0.872 0.739 1.196 0.082 +---+ ---+- +++-- +---+ -++-- -++-+ + 391283. 0.097 -0.877 0.824 1.159 0.102 ----+ +---- +-+++ -+-++ -+--+ --+-+ + 1973819. 0.089 -0.836 0.059 1.209 0.102 ++--+ -++-+ --+-- ---+- ++-++ --+-+ + 826887. 0.099 -0.842 0.564 1.188 0.110 +-++- +-+-+ +++++ ----+ ---+- -+-+- - 1388747. 0.097 -0.854 0.536 1.151 0.106 -+++- ++--- +++-+ -++-+ --++- ---+- - 1653055. 0.084 -0.878 0.701 1.174 0.089 -+--+ ---++ +-++- +-+-+ ----+ ----- - 1068779. 0.090 -0.850 0.025 1.171 0.100 +-+-+ ++-+- ++-++ -+--+ ----+ +-+-+ - 174147. 0.098 -0.845 0.055 1.121 0.109 -+++- ----- +++++ --+-- -+-++ -+-+- - 571263. 0.086 -0.922 0.573 1.125 0.087 +---+ +---- -++-+ -++-+ ++-+- -+--+ - 1043463. 0.083 -0.932 0.825 1.192 0.083 -+--- +--+- -+++- +---+ -++++ +-+-- + 99155. 0.086 -0.892 0.585 1.174 0.090 -+--+ --+++ --+-+ -+--+ ---++ ++--- - 495567. 0.079 -0.817 0.671 1.219 0.097 ++--- ----- --+-+ ++-++ ++-+- --+++ - 1093527. 0.083 -0.913 0.404 1.180 0.084 ++--+ +++-+ -++-+ ++-++ +++++ ++-++ + 2046979. 0.087 -0.932 0.804 1.180 0.087 -+++- +-++- ++++- +++-+ -++++ +-+-- + 1250367. 0.095 -0.939 0.736 1.093 0.095 ++--- ++--- --+-- +--++ --+++ ++++- - 830231. 0.081 -0.922 0.531 1.135 0.082 --++- +---+ -++++ +-+++ -+--+ ++-+- + 1018427. 0.088 -0.863 0.041 1.093 0.096 +-++- +++++ --++- --+-- ++--+ ----+ - 969455. 0.097 -0.961 0.092 1.206 0.097 ++++- +---- -+++- -+-+- -++-- -+--+ + 264583. 0.081 -0.913 0.586 1.153 0.083 +---+ +---- ++++- -+--+ ----- ---+- + 1861431. 0.084 -0.775 0.712 1.208 0.115 +---+ +---- --+-- +-+-+ -+-+- --++- - 1467643. 0.087 -0.844 0.819 1.230 0.099 ----+ ---+- --++- -++++ -++++ -+--- - 1188007. 0.106 -0.963 0.604 1.150 0.106 -+--+ -++-+ -++-- ++--+ ++-+- ++--- - 129891. 0.103 -0.911 0.667 1.144 0.104 +++++ +++-+ --+++ ---++ +++-+ --+++ + 1949763. 0.098 -0.897 0.743 1.134 0.101 -++++ --+-+ --+++ +---+ +---+ --+++ - 631675. 0.089 -0.899 0.517 1.158 0.092 +-+++ ---+- +-+-+ ++--+ ++++- ---++ - 302927. 0.093 -0.825 -0.154 1.161 0.108 +---- +++++ +-+-+ +---- -+--+ +---+ + 589895. 0.086 -0.818 0.703 1.202 0.104 -++++ +++++ -++++ +---+ +++-- --+++ + 1547411. 0.081 -0.961 0.622 1.230 0.081 +-++- +++++ -++-- -++-+ ++--+ -++++ - 1445599. 0.095 -0.786 0.957 1.151 0.122 ----+ -+--- --++- -++++ +-++- --+-+ - 936539. 0.092 -0.909 -0.006 1.099 0.094 ----+ ---+- ++--- ++-++ --+-+ --+-- + 488391. 0.083 -0.801 0.560 1.176 0.106 -+--+ +-+++ --+-+ ----+ --+++ ++--+ + 344803. 0.085 -0.886 0.684 1.186 0.089 ++++- ++--- --+-- ---++ +-+-+ +-+-- + 231467. 0.084 -0.931 0.111 1.126 0.084 +++++ +++-+ +-+++ -+++- --+++ +-++- - 1157335. 0.077 -0.915 0.638 1.136 0.079 ++--+ -++++ -++-- ---++ ++-++ +-+-- - 1670399. 0.092 -0.881 0.552 1.116 0.097 ----- +-+++ +++-+ ++-++ +---+ +-+++ + 2060539. 0.090 -0.913 0.032 1.166 0.091 -+--- +---- ++-+- --+-+ +++-+ ++--- - 1914087. 0.090 -0.927 0.487 1.137 0.090 +++++ --+-+ -++-- ---++ +---- ++--- + 1181827. 0.094 -0.928 0.198 1.117 0.094 -+++- +--+- +-++- -++-- -++++ ++--- - 1150835. 0.090 -0.907 0.689 1.157 0.091 --+++ ----- -++++ +++++ ++--+ -+--- - 1559871. 0.079 -0.785 0.995 1.104 0.107 -+--- ++--- +-++- +-+-+ --+-- -++-+ - 407795. 0.092 -0.852 0.829 1.202 0.101 ++++- +---- +-++- --+++ -+++- --+++ - 1483875. 0.084 -0.871 0.717 1.134 0.090 ----+ +--+- +++++ ---++ -+--+ +-+++ + 1219919. 0.094 -0.828 0.533 1.125 0.109 -++++ +-+++ --+-+ -+--+ +-+-+ ++-+- - 2084675. 0.091 -0.889 0.222 1.122 0.095 -+--- ----- +-+++ +++-- ++--+ -+++- + 310015. 0.090 -0.891 0.564 1.121 0.094 +++++ +-+-+ -++++ -+-++ +---- -+-+- - 765279. 0.085 -0.876 0.816 1.183 0.091 --++- --+++ -+++- --+++ --+-+ -++-- + 1716823. 0.088 -0.915 0.553 1.165 0.089 --+++ ----- +++-+ ++-++ +++++ -+--+ + 1288803. 0.092 -0.888 0.605 1.144 0.095 +---- +++++ +++-- ----+ -+--+ --+-- + 152559. 0.089 -0.812 0.778 1.174 0.108 +++++ +++-+ +-++- +-+++ -++++ ++++- - 762795. 0.073 -0.747 0.677 1.187 0.114 +---- --+-+ --+-- +++-+ +-++- +-+-- + 766531. 0.083 -0.748 0.582 1.202 0.124 --++- -++-+ -+++- --+++ +++-- +--+- + 93431. 0.080 -0.829 0.642 1.179 0.094 ----- +-+++ --++- -++++ +--++ +--++ - 634139. 0.093 -0.844 0.672 1.134 0.104 ++++- --+++ -++-- ++-++ --++- --+-+ - 168915. 0.081 -0.880 -0.153 1.139 0.086 --+++ +-+-- -+--- --+++ ++--+ -+--- + 1081131. 0.084 -0.926 0.051 1.202 0.085 --++- -++-+ ++++- ---+- ++++- ---++ - 1234223. 0.084 -0.933 -0.005 1.115 0.084 ----+ ---+- +--++ ---++ -++-+ -+-++ - 1489079. 0.087 -1.000 0.597 1.147 0.087 -+--+ -++-+ -++-+ ++--+ ++++- -+--- - 453843. 0.085 -0.848 0.657 1.176 0.095 ++--- ++-+- +-+++ --+++ --+-+ ++-+- - 1360331. 0.091 -0.840 0.704 1.171 0.103 +++++ --+-+ --+++ ---++ +---- +++++ + 484927. 0.090 -0.848 0.053 1.160 0.101 -+--+ +++-+ +-+-+ +-+-- +++-- +-++- + 218815. 0.090 -0.953 0.799 1.107 0.090 -+--- ++-+- --+++ ++--+ --++- -+--- - 876759. 0.087 -0.861 0.084 1.161 0.095 +---+ ++-+- +++-- +---- +---+ +++++ - 1961395. 0.094 -0.788 0.689 1.129 0.120 -+--- ---+- +++-+ +++-+ ++--+ ++++- - 1154079. 0.085 -0.822 0.682 1.213 0.102 +-+++ -+--- ++++- +---+ +-+++ ++--- - 104451. 0.080 -0.871 0.186 1.169 0.086 +-+++ -+-+- +++++ +---- ---++ +++-+ - 800899. 0.090 -0.935 0.675 1.162 0.091 --+++ -+--- --+-+ -++++ --+-- +-++- + 1597055. 0.088 -0.769 0.598 1.238 0.121 -++++ +++-+ -++++ ----+ -++-- ---+- - 901371. 0.082 -0.852 0.644 1.155 0.091 +---+ ++++- +-+++ +---+ +---+ -+-+- - 1562755. 0.084 -0.814 0.130 1.164 0.103 -+--- +---- ++++- --+-- +-+-+ ++--+ + 1320139. 0.092 -0.919 0.727 1.160 0.093 ----+ ++++- +-+++ +--++ +---- -+-+- - 1546195. 0.070 -0.962 0.551 1.185 0.070* -+++- -+-+- --+-+ +---+ +---- -+-+- + 906139. 0.093 -0.941 0.749 1.172 0.093 -++++ +-+++ ++++- +++-+ +-+++ +-++- - 336391. 0.094 -0.834 0.552 1.109 0.107 ----+ +---- +++-+ ---++ -+--+ -+-++ - 1681955. 0.095 -0.841 0.651 1.088 0.107 --++- --+++ --+++ -++++ --+-+ ++--- + 105835. 0.086 -0.962 0.522 1.164 0.086 -++++ +++++ +-+-+ +-+-+ ++++- -+-+- + 529175. 0.088 -0.812 0.847 1.170 0.107 +---+ ---+- +++++ ----+ -++-- +++-+ - 548723. 0.069 -0.764 0.737 1.099 0.103 -+--+ ---+- --++- ++--+ -+--+ +---- - 646463. 0.081 -0.912 0.753 1.220 0.083 -++++ -++-+ +-+-+ +++-+ -+--- -++-- - 1481511. 0.085 -0.968 0.730 1.082 0.085 ----+ +--+- +-+++ +--++ -++-+ ----- - 1386191. 0.092 -0.821 0.688 1.199 0.109 +++++ -++++ +++++ --+++ -+-++ +-+-- - 639499. 0.086 -0.800 0.654 1.227 0.108 -+--- +--+- +-+-+ -++-+ +++-+ ++--+ - 1307411. 0.091 -0.891 0.534 1.161 0.095 ++++- --+++ +-+-+ -++++ ---+- ++--- - 1339747. 0.096 -0.984 0.798 1.125 0.096 ----+ -+--- -+++- +++++ +-++- -+--- - 407279. 0.075 -0.881 0.893 1.152 0.080 ----- -++-+ --+++ +++++ -+++- +++-+ - 2036395. 0.095 -0.910 -0.037 1.089 0.096 +++++ -+-+- +-+-+ ++++- ---++ ++--- - 1793367. 0.106 -0.931 -0.018 1.070 0.107 +-+-- +-++- --+++ +-+-- -+-+- +--+- + 1718487. 0.083 -0.909 0.623 1.152 0.085 +---+ -+--- -++++ --+-+ +-+-+ +---+ - 180971. 0.087 -0.820 0.058 1.177 0.104 --+++ ---+- +++-+ +--+- +++++ +-+++ - 1019135. 0.084 -0.748 0.467 1.125 0.124 +---- -++++ --+-- +++-+ ++-++ ++-++ + 904855. 0.100 -0.992 0.665 1.095 0.100 +-+++ ---+- --+++ +-+-+ +++-- ++--+ + 1649855. 0.078 -0.735 0.665 1.177 0.124 +---+ ---+- --+-- -++-+ --++- ++--+ - 601403. 0.091 -0.838 0.764 1.186 0.104 +-+++ ----- +-+-- +---+ ++++- --+-- - 1747247. 0.082 -0.930 0.223 1.141 0.082 +---+ ---+- +++++ ++--- -++-- --+-- - 913203. 0.100 -0.809 0.715 1.177 0.119 ++--- ---+- --+++ -+-++ -+-+- ++--+ - 290083. 0.075 -0.959 0.634 1.192 0.075 +-+++ ++-+- +++-- -+--+ ---++ --+-+ + 1409603. 0.096 -0.939 0.601 1.160 0.096 ++--+ +++++ +-+++ +++++ ++--+ -+--+ + 1232695. 0.082 -0.761 0.628 1.198 0.118 -++++ +++-+ -+++- +---+ -++-- +---- + 29859. 0.084 -0.869 0.818 1.143 0.090 -+++- ----- +-++- +++-+ -+-++ ++++- + 1677935. 0.097 -0.869 0.662 1.137 0.104 ++--+ +++-+ --+-- -+-++ -++++ --+++ - 1934179. 0.088 -0.940 -0.040 1.232 0.088 +-++- -++-+ ++++- +---- +++++ -+-+- + 317311. 0.086 -0.870 0.637 1.177 0.092 ----+ -+-+- --+-+ +++++ +-++- -+-+- - 386351. 0.089 -0.893 0.651 1.163 0.092 ++++- ---+- +++-+ +++++ ++-+- -+++- - 1120179. 0.079 -0.876 0.036 1.145 0.084 -+++- -+-+- -++-+ -+--- +---- --++- + 1003323. 0.091 -0.779 0.045 1.115 0.120 +++++ +-+++ -++++ +--+- +-+-- +-++- + 94363. 0.088 -0.916 0.518 1.109 0.089 +---- -++++ --+-- +++-+ ---++ ++--+ + 1372291. 0.095 -0.979 0.754 1.187 0.095 ++--- ++--- +-+-- -++++ --+-+ -+++- - 644719. 0.081 -0.890 0.504 1.168 0.084 +++++ -++++ --+-- ++-++ -+--+ -+-++ - 656531. 0.085 -0.937 0.601 1.172 0.086 +++++ +++-+ --+-+ ---++ -++-+ --++- - 727563. 0.074 -0.803 0.656 1.160 0.095 ----+ +-+-- --+-+ +-+++ -+-++ --++- + 1541783. 0.084 -0.804 0.139 1.203 0.105 +---- --+++ +-++- ----- +-+-- ++--+ - 824127. 0.085 -0.944 0.489 1.129 0.085 -++++ --+-+ -++-+ ----+ +---+ -+--- + 746863. 0.084 -0.916 0.595 1.184 0.086 ++++- ----- +++++ +++++ ++-+- ++-++ - 1447391. 0.098 -0.868 0.668 1.098 0.105 ++--+ +++-+ --+-- ---++ +++++ --+-+ + 1277135. 0.085 -0.905 0.622 1.214 0.087 ----+ -+--- +++-- ++-++ +-+-- ++-++ - 1474779. 0.088 -0.783 0.693 1.103 0.116 -+--- --+-+ --+-- +---+ ---++ --+++ - 1407927. 0.083 -0.911 -0.124 1.177 0.084 +++++ -++++ +-+-+ --++- -+-++ +---+ - 1841691. 0.105 -0.923 0.014 1.130 0.105 +-+++ ----- +++-- -+--- +-++- ++--- - 888439. 0.089 -0.945 0.081 1.178 0.089 +---- +++-+ +-+++ +---- -++-+ +-+++ + 1876323. 0.071 -0.751 0.650 1.178 0.110 ++++- ---+- +++-+ -++++ -+-+- +++-+ + 609303. 0.098 -0.842 -0.096 1.134 0.109 ++--+ ---++ ---++ ---++ ---+- ----+ - 393907. 0.076 -0.821 0.774 1.203 0.093 ----+ ---+- --++- -++++ --+++ -+--+ + 1812019. 0.081 -0.796 0.666 1.183 0.105 +-++- +-+++ ++++- ++--+ ---+- --++- + 762427. 0.103 -0.845 0.608 1.063 0.114 ++--- +++-+ ++++- +-+++ -++-+ ++--- + 1714983. 0.082 -0.987 0.692 1.236 0.082 ----- +++-+ +-+-+ ---++ -++-- +-++- - 931535. 0.081 -0.944 0.763 1.144 0.081 +---- --+++ -++++ +++-+ +-++- --+-- - 199899. 0.080 -0.761 0.531 1.184 0.116 +-++- +++++ +++-+ ----+ ++-++ +-+-- + 999495. 0.080 -0.876 0.698 1.174 0.086 ----- +-+-+ +-+-- -+-++ ----+ --+++ - 1918703. 0.104 -0.868 0.597 1.074 0.110 +---- ++-++ +++-+ -+--+ -+--+ +-+-+ - 1715583. 0.083 -0.998 0.026 1.176 0.083 +---+ ---+- --+-- +-+-- --++- ++--- + 189307. 0.092 -0.875 0.831 1.086 0.097 ----+ +++-+ +-++- ++-++ ++--- --+++ - 594703. 0.084 -0.861 -0.241 1.152 0.092 ----- +---+ ++--+ -+-++ +---+ ++-+- - 493471. 0.092 -0.918 -0.078 1.078 0.093 ++--- +---- ----- ++-++ -+-+- +-+++ + 370203. 0.094 -0.901 0.039 1.131 0.097 -+++- -++++ -++-+ ----- -+--- --+-+ + 476659. 0.095 -0.913 0.720 1.146 0.097 +++++ +-+++ +++-- -++++ +-++- -++-+ - 286143. 0.096 -0.867 0.039 1.154 0.103 -+++- ++--- +++++ +-+-- +-++- ++-++ + 12219. 0.083 -0.978 0.750 1.163 0.083 -+--- ++--- --+-- ++--+ --+++ +-++- - 367871. 0.081 -0.908 0.219 1.118 0.083 ++--- -+-+- -++++ +--+- ---++ -++-- - 1714219. 0.092 -0.860 0.652 1.134 0.100 ++--- ++-+- +-+++ +++++ -++-+ ++-++ - 1700651. 0.085 -0.827 0.662 1.160 0.100 -++++ +-+-+ ++++- -++-+ +-+++ -+--- + 1308775. 0.110 -0.864 0.585 1.094 0.117 +-++- +++-+ -+++- -++-+ ++--+ -+--+ + 15651. 0.086 -0.956 0.792 1.190 0.086 +++++ +++-+ --++- ---++ +++-+ +-+-- - 957891. 0.088 -0.856 0.931 1.133 0.096 -+--- ++--- +-++- +++-+ --+-- ++++- - 1074415. 0.080 -0.980 0.805 1.179 0.080 +++++ +++-+ --++- ---++ +++-+ --+-+ - 352999. 0.098 -0.806 0.488 1.137 0.118 +---+ ----- -++-+ +-+-+ -+++- +---+ + 573651. 0.082 -0.821 0.564 1.133 0.099 ++--+ --+-+ +-+-+ +++++ ----- +-++- + 1221267. 0.079 -0.822 0.031 1.124 0.096 --++- +-+-+ --+-+ ++++- ----+ +-++- - 1913735. 0.093 -0.790 0.471 1.144 0.119 +++++ +-+++ +-+-+ --+++ +-++- -+-+- + 418755. 0.081 -0.812 0.602 1.070 0.101 ++--+ -+--+ ++++- +++++ ++--+ ----- - 306647. 0.089 -0.783 0.694 1.156 0.117 +++++ ----+ +-+-- +++++ +---- --+-- - 1760327. 0.083 -0.914 0.699 1.153 0.084 --+++ +++++ --++- +-+++ ++--- -+-+- - 535007. 0.083 -0.984 0.725 1.172 0.083 ++--- +--+- +-++- --+++ +++-- ++-+- - 414955. 0.101 -0.869 0.609 1.155 0.107 ++--- --+-- +++-- +++++ ++--- -+--- - 328095. 0.103 -0.862 0.674 1.194 0.111 ++--- --+-- ++++- -++++ ++--- -+-++ - 1679163. 0.087 -0.792 0.034 1.189 0.112 ++--+ --+-+ --+-+ ++-+- ---+- --+++ - 978651. 0.082 -0.870 0.740 1.215 0.089 +-+++ ++-+- ++++- ++--+ ---++ --+-+ + 836359. 0.091 -0.785 0.133 1.138 0.119 +++++ +-+++ +++++ +-++- +-++- ++++- - 122763. 0.097 -0.809 0.648 1.150 0.117 -+--+ -++-+ -+++- +---+ ++++- +---- + 2079611. 0.076 -0.756 0.645 1.187 0.114 -+--+ --+-+ --+-+ -+--+ ---++ +-+++ - 248087. 0.085 -0.811 0.729 1.174 0.104 +---+ ---+- +++-- +---+ -++-- +-+-+ - 1185807. 0.080 -0.903 0.680 1.172 0.082 +-++- -++-+ +-+-- +---+ +++++ -++++ - 136263. 0.099 -0.899 0.669 1.145 0.101 +-++- --+-+ --+-- -++-+ --+-- --++- - 206831. 0.097 -0.903 -0.239 1.133 0.099 +++++ +++-+ -+--+ +--++ -++-+ -+--- - 1510539. 0.081 -0.895 0.505 1.113 0.084 -+--+ +-+++ +-+-+ +++-+ --+-+ +--+- - 1975055. 0.091 -0.944 0.429 1.172 0.091 +++++ +++-+ -++-+ +--++ -++-+ ++-++ - 1486667. 0.082 -0.809 0.183 1.166 0.102 ++--+ +++-+ --++- -+-+- +++++ -+++- + 1515091. 0.089 -0.922 0.516 1.171 0.089 ++--- ++--- +++-+ -++++ --+-+ -+-++ - 571303. 0.080 -0.959 0.708 1.173 0.080 +++++ +++-+ --++- ---++ -++-+ --+++ + 1699663. 0.099 -0.880 0.124 1.144 0.104 -++++ -++-+ --+-- -+--- -++-- +-++- - 109707. 0.097 -0.968 0.711 1.098 0.097 --+++ +++-+ --+-- --+++ ++--- --+-- + 645523. 0.081 -0.862 0.649 1.105 0.089 +-+++ ++-+- +++-- ++--+ +--+- --++- - 998599. 0.099 -0.868 -0.027 1.122 0.106 +---- -++++ +-+-+ -+--- -++-+ -+--- - 1092907. 0.071 -0.735 0.196 1.078 0.117 +++++ -+--+ +-++- --++- ---++ --+-+ - 307939. 0.087 -0.973 0.080 1.163 0.087 -+--+ ----- ---++ +---+ -+-++ --++- - 1169399. 0.072 -0.957 0.259 1.143 0.072 +---- +++-+ --++- -++-- -+-++ -++-+ - 1492171. 0.093 -0.789 -0.081 1.153 0.119 ---++ +++-- -+--- -++++ +---- -+--+ - 22175. 0.085 -0.876 0.595 1.129 0.091 -+--+ ++-++ +-+-- +-+-+ ++--- ++-+- - 865743. 0.079 -0.794 0.453 1.215 0.103 +-+++ ++--- +++-+ -+--+ --+++ ---++ - 1376807. 0.083 -0.840 0.862 1.150 0.095 -+--- ++--- --+++ ----+ -+++- -+++- + 1637371. 0.082 -0.786 0.085 1.170 0.109 ++--+ +++++ ++++- --++- +++-+ +-++- + 68975. 0.089 -0.809 0.500 1.213 0.109 +++++ ----+ -++-- ---++ +---- -+--+ + 1258843. 0.080 -0.772 0.606 1.181 0.112 ----+ ++-+- --+-- -++++ +--+- +--++ - 742107. 0.077 -0.779 0.696 1.214 0.107 ----+ ++-+- +-+-- +--++ +---- ++--- - 1385843. 0.098 -0.902 0.796 1.130 0.101 ----+ ---+- +++++ +--++ -++-+ --+-+ + 15331. 0.098 -0.831 0.617 1.189 0.112 -++++ -+--+ +++++ -++-+ -+-+- +---- - 260583. 0.083 -0.854 -0.102 1.122 0.092 ++++- ++--- +++-- +-++- +++++ -+-++ + 1772031. 0.079 -0.844 0.571 1.140 0.090 +-++- +++++ --++- +++-+ ++--+ -+-++ + 1919343. 0.090 -0.962 0.570 1.115 0.090 -+++- --+-- +++-+ --+-+ -+-++ ++--+ - 131303. 0.081 -0.999 0.643 1.173 0.081 --++- --+++ -++-- -++++ --+++ +-++- - 1850639. 0.088 -0.796 0.917 1.193 0.111 ++--- ++--- +-++- --+++ --+-+ -++-- - 2087263. 0.094 -0.799 0.833 1.155 0.116 -+--- ++--- --+-- -+--+ --++- +-+-+ - 266015. 0.081 -0.940 0.585 1.137 0.081 --+++ -+--- -++-+ --+++ --+-- -+--+ + 1140559. 0.101 -0.982 0.609 1.210 0.101 --++- --+++ +++-+ -+-++ --+++ +-+-- + 776031. 0.083 -0.788 0.903 1.149 0.109 +---+ ----- +-+++ ----+ -++-- -++-- - 1259771. 0.080 -0.917 0.190 1.140 0.081 +++++ +-+++ +++++ --++- +-++- +++-- - 1278259. 0.093 -0.905 0.764 1.148 0.095 +---+ -+-+- -++++ +++-+ ---++ --+-- - 1930111. 0.076 -0.841 0.639 1.157 0.088 -+--+ +-+-+ +-+-+ +++-+ ----+ +-++- - 373635. 0.088 -0.822 -0.041 1.174 0.104 --+++ ----- -++-+ +-++- +-+-+ -+-+- - 404643. 0.082 -0.812 0.571 1.162 0.101 +++++ -++-+ --+-- +--++ -+--+ --+++ + 1648851. 0.093 -0.937 0.015 1.197 0.093 +-+++ ---+- +-+-+ -+--- -+++- ++--- - 320371. 0.102 -0.862 -0.053 1.135 0.109 ++--+ --+++ --+-- ++-+- --++- ----- + 1028939. 0.090 -0.837 0.632 1.122 0.102 -++++ ----+ +-+-+ +++-+ ---++ --++- - 1900123. 0.095 -0.816 0.533 1.091 0.113 +++++ ----+ +++-- --+++ +--+- ++--- - 1987943. 0.080 -0.756 0.507 1.117 0.117 +---+ -+--- -++-+ +++-+ +-+++ +---- - 233103. 0.101 -0.836 0.669 1.129 0.114 +-+++ --+++ --++- +-+-+ --+-- -+--- + 1787255. 0.081 -0.893 0.491 1.197 0.084 --+++ -+--- +++-+ -+-++ --++- ---++ + 1343167. 0.088 -0.846 0.652 1.161 0.098 +---+ ---+- +++-+ -+--+ -++-- -+++- + 733407. 0.089 -0.828 0.836 1.214 0.104 ----+ ++-+- -+++- --+++ ---+- +-+-+ + CFOM Range Frequency 0.000 - 0.020 0 0.020 - 0.040 0 0.040 - 0.060 0 0.060 - 0.080 8 0.080 - 0.100 200 0.100 - 0.120 140 0.120 - 0.140 93 0.140 - 0.160 57 0.160 - 0.180 48 0.180 - 0.200 32 0.200 - 0.220 24 0.220 - 0.240 21 0.240 - 0.260 23 0.260 - 0.280 23 0.280 - 0.300 19 0.300 - 0.320 17 0.320 - 0.340 13 0.340 - 0.360 13 0.360 - 0.380 11 0.380 - 0.400 11 0.400 - 0.420 11 0.420 - 0.440 13 0.440 - 0.460 8 0.460 - 0.480 8 0.480 - 0.500 8 0.500 - 0.520 5 0.520 - 0.540 9 0.540 - 0.560 3 0.560 - 0.580 5 0.580 - 0.600 6 0.600 - 9.999 195 1024. Phase sets refined - best is code 1546195. with CFOM = 0.0700 1.7 seconds CPU time Tangent expanded to 241 out of 319 E greater than 1.200 Highest memory used = 1395 / 727 0.0 seconds CPU time FMAP and GRID set by program FMAP 8 1 41 GRID -2.632 -2 -1 2.632 2 1 E-Fourier for s92 in P-1 Maximum = 305.01, minimum = -217.86 highest memory used = 9187 / 15024 0.1 seconds CPU time Heavy-atom assignments: x y z s.o.f. Height CR1 0.4553 0.8150 0.4199 1.0000 305.0 CR2 0.9688 0.1172 0.2789 1.0000 289.4 CR3 0.3956 0.8111 0.3502 1.0000 260.4 CR4 0.7818 0.5120 0.4002 1.0000 252.7 CR5 0.5006 0.9492 0.4538 1.0000 237.3 CR6 0.4222 0.8519 0.3671 1.0000 233.4 CR7 0.9081 0.7756 0.3307 1.0000 225.5 S8 0.2318 0.3548 0.3885 1.0000 217.0 S9 0.6774 0.0115 0.1088 1.0000 210.9 S10 0.8359 0.5757 0.2905 1.0000 210.7 S11 0.5518 0.1553 0.4808 1.0000 195.2 S12 -0.0040 -0.0014 0.0879 1.0000 190.7 S13 0.0774 0.0656 0.3260 1.0000 184.1 S14 0.5514 0.9032 0.3533 1.0000 179.5 S15 -0.0114 0.1571 0.3083 1.0000 179.2 S16 0.2294 0.4936 0.4930 1.0000 178.4 S17 0.9195 0.5290 0.3401 1.0000 174.4 S18 0.3826 0.7583 0.3156 1.0000 172.7 S19 0.9655 0.3423 0.0707 1.0000 171.0 S20 0.1271 0.7105 0.3009 1.0000 170.9 S21 0.5661 0.0126 0.2813 1.0000 170.1 S22 0.1344 0.5804 0.0407 1.0000 169.1 S23 0.6870 0.4107 0.4425 1.0000 166.4 S24 0.1234 0.3065 0.4595 1.0000 166.1 S25 0.1607 0.4044 0.0672 1.0000 162.8 S26 0.2043 0.4350 0.1859 1.0000 162.0 S27 0.4202 0.8106 0.2020 1.0000 161.1 S28 0.9237 0.9854 0.1735 1.0000 158.7 S29 0.4957 0.3073 0.0107 1.0000 158.1 S30 0.4177 0.6412 0.0570 1.0000 157.6 S31 0.4967 0.2765 0.1100 1.0000 157.5 S32 0.8951 0.0846 0.3612 1.0000 156.1 S33 0.8902 0.7654 0.4309 1.0000 156.0 S34 0.5012 0.7813 0.2402 1.0000 155.1 S35 0.4055 0.6569 0.4924 1.0000 154.0 S36 0.1132 0.9769 0.1524 1.0000 153.4 S37 0.9442 0.8255 0.4807 1.0000 152.1 S38 0.7394 0.5282 0.3624 1.0000 151.9 S39 1.0051 0.0694 0.5015 1.0000 151.0 S40 0.3186 0.7574 0.2570 1.0000 151.0 S41 0.0175 0.8129 0.2784 1.0000 150.7 S42 0.0208 0.0629 0.0075 1.0000 149.2 S43 0.7612 0.4943 0.2410 1.0000 148.0 S44 0.3162 0.3246 0.4319 1.0000 148.0 S45 0.5216 0.0434 0.3990 1.0000 147.9 S46 0.9472 0.8189 0.3612 1.0000 147.8 S47 0.9703 0.8143 0.2519 1.0000 147.7 S48 0.4451 0.8544 0.4499 1.0000 146.8 S49 0.0560 0.0898 0.4126 1.0000 146.2 S50 0.5900 0.0958 0.1407 1.0000 146.0 S51 0.0519 0.6435 0.0678 1.0000 145.1 S52 0.5252 0.4544 0.3804 1.0000 144.8 S53 0.4243 0.5892 0.3893 1.0000 143.9 S54 0.3078 0.5547 0.4407 1.0000 143.1 S55 0.9301 -0.0004 0.2078 1.0000 143.1 S56 0.8106 0.9480 0.2520 1.0000 142.9 S57 0.7782 0.3969 0.1693 1.0000 142.6 S58 0.5215 0.0793 0.2615 1.0000 141.9 S59 0.9276 0.6563 0.4389 1.0000 141.5 S60 0.3934 0.6823 0.1618 1.0000 140.5 S61 0.0728 0.0926 0.3514 1.0000 137.8 S62 0.0566 0.2792 0.0476 1.0000 137.4 S63 0.6091 0.4346 0.3712 1.0000 134.4 S64 0.2354 0.3083 0.3117 1.0000 134.3 S65 0.1894 0.5187 0.2382 1.0000 133.6 S66 0.5500 0.5408 0.0229 1.0000 133.5 S67 0.6196 0.2168 0.2716 1.0000 133.1 S68 0.6912 0.4073 0.4131 1.0000 132.3 S69 0.9075 0.4507 0.0830 1.0000 132.2 S70 0.9783 0.8281 0.3989 1.0000 131.8 S71 0.1795 0.1222 0.2678 1.0000 131.4 S72 1.0038 0.4668 0.2473 1.0000 131.2 S73 0.4798 0.1573 0.1492 1.0000 131.0 S74 0.0019 0.6236 0.4093 1.0000 130.5 S75 0.6870 0.0438 0.2335 1.0000 130.0 S76 0.2358 0.3213 0.3609 1.0000 129.9 S77 0.5870 0.1073 0.3824 1.0000 129.6 S78 0.4145 0.3795 0.3615 1.0000 128.9 S79 0.0963 0.9577 0.0195 1.0000 128.2 Peak list optimization RE = 0.488 for 79 surviving atoms and 319 E-values Highest memory used = 2002 / 2871 0.0 seconds CPU time E-Fourier for s92 in P-1 Maximum = 256.15, minimum = -209.28 highest memory used = 9819 / 19174 0.1 seconds CPU time Peak list optimization RE = 0.414 for 149 surviving atoms and 319 E-values Highest memory used = 2634 / 2871 0.0 seconds CPU time E-Fourier for s92 in P-1 Maximum = 279.38, minimum = -198.01 highest memory used = 9819 / 19174 0.1 seconds CPU time Molecule 1 scale 0.323 inches = 0.821 cm per Angstrom S26 32 59 S60 S25 6*0 S**1 4 S57 3*3 S22 2920 48 37 65 11 S30 S42 S79 S29 S42 ** 6 S66 66S69 34 S9 S19 52 S69 S66 25 ** 6 S29 35 44 S30 11S12 39 **1 S12 S5144 35 29 224 S29 6 19 S22 51 4825 20 65S66 S69 3*8 52 37 S19 S57 4 9S31 S9 34 66 S66 67 64 S25 ** S42 S79 S29S62 17 S** 21**2 S79 S42 S25 S51 S50 S30 S43 8 S55 76 5 S73 S19 65 37 48 35 74 56 202*5 224 S22 47 10 S22 24 51 48 **2 63 22 S12 33 35 ***** 18 4 ***1 S15 31 S4*56 62 3*4 S25 S29 S42 15 S60 59 21**2 S79 53 S67 S27 S** S50 67 46 60 S58 27 S43 72 8 7**2 34S73 S19 S66 S21 61 S34 S9 45 28S6*6 S32 55 CR7 S10 S28 63 10 17 16 41 S12 S63 S46 31 5S50 S*** 77 18 S30 11 S52 7*64 26 S71 68 S40 S55 76 42S78 S70 53 S67 56 15 69 S77 S14 47 S65 27 S3*9 49 12 54 71 C**8 4*3 S58 22 4 38 S76 S38 *** 36 S** S57 S31 S9 S8 S**5 CR6 *** S4*56 S28 CR4 S67 S20 S72 S60 17 S50 S37 S61 S6358 S71 8 S55 76 S44 S52 60 S58 S64 26 S43 S73 S11 73 CR1 S6*53 S78 S21 61 S34 74 CR5 S32 5*9 CR7 S10 14 47 S48 S49 S23 50 *46 7*R2 S24 S76 70 S15 31 S**5 S16 42 S70 S8 S17 57 S48 7S54 53 S67 CR5 S77 S44S14 46 S11 S35 12 S7*4 S38 S18 S44 S35 S33 S37 S397 S59 CR6CR3 S59 S54 S39 S16 CR4 S63 S4*33 S37 S24 58 S68 S52 S64 S14 12 49 S23 CR5 CR1 1 S53 S78 S77 69 S23 6949 S77 S70 S7*2 S68 1 50 S76 S52 S45 S46 S6*49 S24 S16 S8 CR4 S59 7S54 S21 CR7 55 S32 73 CR5 S11 S44 61 S38 S35 S58 60 S4*74 S35 S11 S67 S61 S*4 S20 S13 CR6 S8 S70 S16 S5*41 31 *** 57 S**5 36 *** S18 70 S76 50 C** 71S14 S77 4* S23 47 14 S10 69 S53 7*8 26 S** S78 S52 S68 CR1 5 76 S55 S7*43 58 S** S63 S28 17 S72 C**6 4*21 CR3 S9 72 S57 S58 27 S65 2*6 19S36 15 S67 53 18 62 7*26 31 S12 63 S73 S50 Atom Peak x y z SOF Height Distances and Angles CR1 0. 0.4553 0.8150 0.4199 1.000 2.51 0 CR3 1.840 0 CR5 1.844 132.2 0 CR6 1.343 18.9 113.5 0 S11 2.537 163.1 50.2 156.7 0 S14 2.070 56.6 83.9 41.5 133.1 0 S35 2.399 121.2 104.2 139.5 54.2 163.6 0 S45 2.566 94.4 38.8 75.5 88.8 47.1 143.0 0 S48 0.886 151.6 34.4 138.3 19.2 118.0 72.1 71.5 0 S53 2.623 59.5 167.7 78.0 120.2 103.7 66.1 150.6 137.9 9 CR4 3.636 85.5 118.6 94.3 108.1 83.9 79.7 115.7 122.7 53.9 86 S33 3.663 111.1 68.2 104.2 85.6 66.2 103.2 69.1 87.3 105.8 52.0 96 S38 3.682 69.8 128.4 79.0 123.7 74.6 89.3 114.3 138.2 47.2 15.7 60.2 308 54 3.296 92.9 85.6 89.3 104.0 57.3 108.5 76.7 106.9 90.4 39.3 19.6 CR2 0. 0.0312 0.8828 0.7211 1.000 1.97 0 S13 1.472 0 S15 0.929 47.1 0 S32 2.157 54.2 51.3 0 S55 2.353 128.5 175.5 126.4 0 S56 2.659 115.5 140.8 89.5 37.5 0 S61 2.001 16.4 32.1 44.3 143.5 121.9 0 S71 1.853 64.7 77.7 117.1 101.5 132.0 72.7 0 14 1.963 60.1 40.7 91.1 140.2 173.4 55.4 42.4 0 47 1.407 158.9 114.0 108.2 70.1 71.9 142.7 126.6 114.0 0 57 2.416 43.9 19.7 68.0 159.3 155.8 34.4 58.0 23.3 122.6 0 71 2.411 39.5 43.2 83.7 135.0 150.2 40.6 35.5 23.6 137.6 24.6 0 75 2.259 133.6 87.0 94.8 97.2 95.1 117.4 119.4 91.4 27.3 95.8 114.3 116 S46 3.528 60.7 92.1 48.3 84.2 55.8 66.2 112.2 120.6 118.8 100.6 99.8 146 S57 3.748 150.2 108.3 129.2 76.2 94.3 139.7 97.0 90.4 29.8 106.9 112.4 174 S67 2.902 130.7 100.8 76.7 81.8 62.2 118.0 156.8 124.3 32.8 118.0 142.3 187 S72 3.684 101.3 64.9 110.1 118.9 143.1 92.5 66.9 42.2 72.2 58.4 65.5 239 17 3.089 178.5 134.1 127.2 50.3 64.3 165.0 114.2 120.0 22.6 136.7 140.2 332 68 3.118 60.5 103.7 104.1 72.7 86.4 76.8 50.2 87.0 140.5 90.1 67.4 336 70 3.120 93.6 46.9 79.6 137.6 134.3 79.0 91.4 52.2 69.8 52.9 72.9 CR3 0. 0.3956 0.8111 0.3502 1.000 2.35 0 CR1 1.840 0 CR6 0.716 37.4 0 S14 1.866 67.9 39.2 0 S18 1.103 153.2 161.8 122.7 0 S40 2.608 169.3 152.7 119.0 16.6 0 S41 3.766 136.5 139.0 144.2 50.9 42.8 0 S48 2.653 9.1 33.0 67.9 160.9 173.1 131.4 0 S53 2.316 77.3 113.9 124.5 77.0 92.1 90.2 84.0 0 S58 3.717 108.5 72.1 44.2 91.8 80.9 100.8 105.1 154.1 0 S70 3.747 88.7 103.5 139.9 93.0 89.6 47.8 84.0 77.5 126.9 0 3 3.032 100.8 127.8 167.0 70.3 73.2 41.9 99.9 55.6 142.0 29.2 0 50 2.505 86.5 117.2 154.4 81.0 86.5 57.0 86.7 46.0 155.9 32.0 15.1 0 58 2.418 107.4 144.7 151.7 50.5 62.5 58.5 112.0 33.3 142.3 64.8 35.9 0 68 2.185 160.5 126.8 105.7 46.0 29.4 41.4 151.5 119.3 61.8 85.4 82.8 9 CR4 3.943 66.8 87.0 77.7 90.4 105.7 131.7 75.9 48.7 109.2 123.6 104.3 36 S13 3.219 105.4 86.9 100.4 96.9 81.9 53.2 96.4 130.5 73.4 53.5 75.9 96 S38 3.504 80.6 98.0 81.4 77.4 92.2 122.5 89.7 50.5 104.5 128.0 103.7 156 S61 3.402 93.3 76.5 95.7 108.7 93.9 62.7 84.3 129.1 76.5 52.0 78.1 185 S71 3.620 120.7 88.7 83.2 85.9 69.4 62.1 112.1 152.2 46.0 81.7 98.1 337 71 3.453 98.0 68.0 73.5 108.5 92.0 76.7 89.4 155.6 50.2 78.4 102.9 CR4 0. -0.2182 0.5120 0.4002 1.000 1.94 0 S16 2.667 0 S17 1.917 141.8 0 S23 1.748 56.1 149.0 0 S38 0.999 157.3 59.1 111.8 0 S52 2.533 101.6 116.4 53.1 60.3 0 S59 2.497 64.3 82.7 120.3 124.7 151.5 0 S63 2.067 111.9 104.8 58.5 53.4 14.3 165.0 0 S68 1.506 80.9 127.9 24.9 89.0 36.2 145.1 36.4 0 S74 2.519 83.2 60.9 136.5 111.7 166.6 22.9 164.8 156.6 0 54 2.350 90.1 68.7 141.8 93.0 131.5 32.9 137.7 160.4 35.4 1 CR1 3.636 76.7 116.4 90.3 84.8 74.6 78.0 87.0 98.2 94.7 62.5 6 CR3 3.943 103.2 99.1 98.4 57.2 61.1 96.6 69.6 94.5 105.8 70.4 27.7 15 CR6 3.970 96.4 100.6 101.3 65.6 69.8 86.6 79.3 101.4 97.4 62.1 19.7 63 S24 3.355 68.4 83.7 84.7 132.8 128.6 71.5 121.7 93.3 64.8 99.6 140.9 210 1 2.877 66.7 97.1 64.4 128.7 106.0 91.4 100.4 70.5 87.4 121.7 142.8 CR5 0. 0.5006 0.9492 0.4538 1.000 2.36 0 CR1 1.844 0 CR6 2.679 27.4 0 S11 1.960 83.6 109.4 0 S14 2.621 51.8 30.3 134.4 0 S45 1.617 95.5 68.9 173.4 46.4 0 S48 1.220 24.2 48.9 60.5 75.8 117.6 0 S77 2.513 107.2 81.6 169.0 55.9 14.5 130.4 0 12 2.090 85.9 69.0 148.1 38.7 37.9 109.5 34.9 0 73 2.085 80.1 65.8 103.6 80.1 69.8 80.3 80.8 104.1 13 CR5 2.651 145.8 165.2 62.5 162.2 117.7 121.9 106.9 124.9 103.0 30 S11 2.463 168.3 141.0 107.3 117.9 73.1 163.7 62.1 86.5 93.2 44.9 86 S33 3.434 81.9 85.8 102.0 66.8 84.3 94.2 78.0 46.6 146.7 107.6 99.2 94 S37 3.731 104.9 111.1 93.9 89.7 92.7 111.3 81.5 60.0 162.3 82.6 78.9 109 S44 3.708 129.2 106.2 119.1 99.1 56.7 131.7 55.7 90.6 51.8 70.7 42.0 119 S48 3.454 163.2 167.0 79.6 144.8 101.2 139.3 89.7 108.7 103.4 17.4 28.0 CR6 0. 0.4222 0.8519 0.3671 1.000 2.33 0 CR1 1.343 0 CR3 0.716 123.7 0 CR5 2.679 39.1 162.3 0 S14 1.387 98.6 121.8 72.5 0 S18 1.796 131.4 11.1 170.1 110.8 0 S45 2.582 74.2 161.9 35.7 46.3 152.2 0 S48 2.090 16.4 136.3 26.1 95.0 145.6 61.7 0 S53 2.687 72.7 52.0 111.7 128.1 58.7 144.6 87.6 0 S58 3.563 137.2 96.8 100.8 42.6 87.2 65.2 126.9 140.4 9 CR4 3.970 65.9 82.6 90.3 80.6 81.3 105.4 80.8 48.5 111.8 36 S13 3.259 120.7 80.5 104.5 112.5 83.0 92.1 108.4 115.6 75.1 162.4 96 S38 3.672 79.9 70.9 103.9 80.9 68.1 114.2 95.1 47.3 104.3 14.3 151.1 120 S49 3.661 84.5 106.0 72.2 117.1 112.8 75.9 71.8 112.9 97.8 148.1 36.7 156 S61 3.309 109.2 91.3 92.3 112.0 94.9 83.6 96.2 119.3 79.9 167.3 12.6 185 S71 3.674 144.0 80.1 112.7 87.5 77.0 85.4 128.3 129.6 46.7 149.7 29.4 337 71 3.254 122.4 100.2 90.9 85.1 98.6 67.8 106.3 143.5 52.9 164.6 28.1 CR7 0. -0.0919 0.7756 0.3307 1.000 1.58 0 S10 2.632 0 S17 2.494 31.8 0 S20 1.981 88.0 83.7 0 S33 2.498 114.8 88.5 116.4 0 S41 1.667 95.4 110.3 39.8 142.7 0 S46 1.039 153.5 122.1 93.5 41.9 102.6 0 S47 2.053 80.3 103.2 54.4 163.3 21.3 121.6 0 S70 2.010 142.7 111.7 96.2 32.0 111.4 11.0 131.3 0 S74 2.356 88.3 56.8 87.9 39.6 127.1 65.4 140.7 55.0 0 3 2.009 104.4 77.5 50.6 66.1 86.2 58.3 104.5 54.5 42.4 0 54 1.712 89.4 67.8 126.9 26.7 165.3 68.6 169.7 58.7 39.0 79.1 0 60 1.702 113.8 144.7 108.8 112.7 70.0 90.7 63.7 99.8 152.0 136.2 120.5 0 61 1.376 16.5 48.2 89.1 128.3 85.8 169.6 67.9 158.7 104.8 117.1 101.8 3 CR2 3.770 137.4 162.2 81.3 106.8 51.9 68.7 60.0 79.6 131.9 100.1 129.5 36 S13 3.673 154.5 155.2 74.8 89.9 59.4 48.7 74.4 59.6 109.3 79.3 115.9 37 S14 3.057 90.0 100.4 168.3 74.8 129.2 93.5 113.9 92.4 103.5 140.8 64.5 53 S21 3.394 93.3 119.0 132.6 105.8 93.1 104.8 79.1 110.0 139.5 162.3 100.5 84 S32 3.333 162.2 161.5 103.0 73.0 84.8 41.2 94.6 50.9 105.8 93.4 94.8 142 S56 2.468 95.6 127.2 93.1 137.0 53.5 110.7 41.5 121.0 176.0 136.7 139.9 192 S75 3.567 96.4 127.9 105.8 127.1 66.1 108.6 53.7 117.7 165.6 146.9 127.2 230 12 2.957 119.4 118.8 152.6 54.0 129.2 62.1 126.2 62.3 92.1 115.7 58.3 309 55 3.091 123.0 145.7 126.5 90.6 90.6 76.5 86.3 83.5 130.2 132.6 98.4 S8 0. -0.2318 0.6452 0.6115 1.000 1.88 0 S24 2.062 0 S44 1.278 61.7 0 S49 3.471 55.2 96.0 0 S64 2.035 136.1 141.7 82.1 0 S76 0.804 127.8 134.6 72.7 11.3 0 S78 1.777 142.9 81.2 137.7 75.4 79.5 0 79 2.232 131.9 110.4 81.0 31.3 25.9 61.3 46 S17 2.969 92.0 143.0 87.9 75.3 81.6 119.2 106.5 114 S45 3.442 93.3 65.2 69.3 78.7 69.8 71.4 48.8 147.5 191 S74 3.005 76.6 100.2 111.8 116.1 124.9 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73.5 137.1 0 S69 2.124 78.6 59.3 122.0 85.9 0 9 1.940 35.8 42.7 84.3 57.7 98.8 0 30 1.413 43.5 64.1 82.6 54.7 117.9 21.4 0 32 0.770 67.1 85.0 67.2 71.2 142.2 43.5 24.7 0 41 1.307 111.1 78.2 96.3 119.0 33.8 120.7 142.1 156.0 0 59 1.811 66.5 64.8 55.5 82.3 123.9 32.0 27.8 26.1 130.0 0 77 1.809 113.5 69.8 75.2 131.8 48.6 108.0 127.3 133.4 23.4 108.3 46 102. -0.4454 0.3888 0.2974 1.000 1.70 0 S43 2.642 0 S52 2.247 110.9 0 S63 2.060 96.6 19.0 0 31 1.059 50.1 161.0 144.6 171 S67 1.888 96.5 133.5 127.3 58.0 204 S78 1.995 151.1 41.1 57.6 157.6 109.4 305 53 1.191 85.5 103.6 116.1 77.6 115.7 94.3 47 102. 0.1675 0.8048 0.7520 1.000 2.38 0 CR2 1.407 0 S15 1.977 25.4 0 S55 2.293 74.7 100.1 0 75 1.197 120.1 94.9 164.1 174 S67 1.881 123.2 112.5 111.8 66.5 239 17 1.870 140.5 161.0 69.8 94.3 86.5 48 102. 0.1441 0.7397 0.0393 1.000 1.75 0 S22 1.663 0 S51 1.543 39.9 0 S79 2.157 162.1 135.7 0 20 1.162 149.1 109.2 34.9 0 37 1.729 151.2 135.9 46.7 43.4 49 101. -0.4908 0.3445 0.3966 1.000 1.80 0 S23 2.244 0 S52 1.198 64.4 0 S63 1.516 56.2 28.5 0 S68 1.937 18.6 55.0 39.7 110 S44 1.921 118.9 122.0 150.3 137.1 204 S78 1.166 143.6 79.2 92.7 131.8 77.7 221 7 1.873 53.4 77.4 92.7 69.7 68.4 118.1 334 69 1.508 61.8 109.0 82.4 59.1 123.1 139.1 102.8 50 101. 0.2026 0.6861 0.3900 1.000 2.30 0 CR3 2.505 0 S20 2.301 81.4 0 S35 3.076 82.5 161.8 0 S41 3.189 81.9 19.5 160.7 0 S53 1.892 61.7 102.8 61.7 119.1 0 S70 2.094 108.8 84.9 108.3 66.6 166.0 0 S74 2.047 164.6 87.9 109.6 84.3 132.1 59.0 0 3 0.897 118.0 39.3 158.7 36.5 131.4 61.4 49.2 0 58 1.571 68.4 59.2 106.7 77.7 45.0 144.1 115.1 87.6 137 S54 1.786 108.2 138.9 41.3 156.9 54.3 125.8 87.2 127.2 86.6 51 99. 0.3298 1.0252 0.0099 1.000 1.49 0 S42 2.591 0 S79 2.317 25.1 0 2 1.631 96.3 118.7 0 21 1.938 106.5 103.3 67.4 0 35 1.516 55.3 79.3 58.8 118.0 0 40 1.968 107.2 84.8 122.0 55.3 160.7 0 44 1.399 152.0 167.4 55.7 64.4 103.7 89.6 232 13 1.847 70.9 82.3 47.1 45.0 75.2 92.0 86.6 280 39 1.008 107.6 99.9 125.3 141.3 96.4 97.1 91.9 170.8 285 44 1.907 146.5 128.8 112.2 100.7 125.8 73.0 59.4 142.1 41.3 52 98. 0.8268 0.8352 0.0990 1.000 2.77 0 S9 1.944 0 34 1.036 68.3 273 35 1.975 95.5 67.5 53 97. 0.4530 0.4749 0.2714 1.000 3.00 0 S18 3.140 0 S20 3.287 44.7 0 S26 3.215 118.7 80.4 0 S34 3.295 38.8 69.8 108.2 0 S40 2.785 30.2 39.5 91.6 31.1 0 S53 3.288 42.4 60.0 135.7 77.7 71.0 0 S60 3.212 78.4 78.7 63.6 47.6 50.9 120.8 0 S65 2.347 93.8 51.8 29.3 99.2 72.8 107.1 68.7 0 23 1.677 50.9 13.7 69.8 66.8 35.8 73.2 66.5 42.9 264 31 1.414 133.8 177.8 100.0 108.1 138.3 120.3 99.5 128.9 165.1 286 46 1.191 111.6 134.2 128.0 119.2 140.3 77.5 142.9 141.2 147.9 47.0 54 97. -0.1570 0.7216 0.3924 1.000 1.64 0 CR4 2.350 0 CR7 1.712 116.3 0 S33 1.238 123.0 114.8 0 S46 1.647 147.2 36.0 78.9 0 S59 1.380 79.4 131.0 47.9 106.9 0 S70 1.842 153.1 68.8 46.1 33.0 78.8 0 S74 1.488 78.5 94.6 73.8 86.0 40.4 74.7 55 95. 0.6866 1.0729 0.3175 1.000 2.30 0 S21 1.690 0 S58 2.008 22.9 0 S67 1.722 83.1 60.4 0 S75 2.162 48.3 43.4 62.7 0 S77 1.844 107.4 109.8 108.6 153.2 85 S32 2.172 161.1 165.9 109.6 124.4 82.3 143 S56 2.268 64.5 71.3 91.4 33.5 157.7 100.4 317 60 1.657 77.9 93.0 119.8 62.1 131.6 83.6 29.3 56 95. 0.7268 0.7582 0.1660 1.000 2.81 0 S9 2.736 0 S27 2.707 94.0 0 S34 2.644 106.7 24.9 0 S60 3.207 106.7 34.7 52.3 0 22 1.365 100.2 31.9 52.2 6.5 0 34 1.988 42.0 105.7 129.3 93.4 89.4 57 95. -0.1054 0.7850 0.6609 1.000 1.87 0 CR2 2.416 0 S13 1.696 37.0 0 S15 1.573 11.5 38.4 0 S24 3.286 147.4 125.6 136.3 0 S49 2.217 94.7 67.3 87.0 58.6 0 S61 1.366 55.9 24.3 52.4 101.5 43.0 0 S64 1.754 118.6 132.2 128.0 92.8 143.6 149.6 0 S71 2.128 47.6 55.0 59.0 160.1 119.6 78.5 79.1 0 S76 1.913 158.1 152.4 165.1 53.2 106.9 142.3 39.8 115.5 0 14 0.988 51.7 77.7 61.2 156.7 144.6 101.8 67.0 31.3 106.5 0 26 1.583 90.5 92.7 102.0 121.2 134.7 111.0 39.8 43.6 72.0 49.2 0 71 1.028 77.5 65.8 88.0 125.9 107.9 81.1 68.8 34.2 92.4 59.2 30.3 58 95. 0.3175 0.6043 0.3484 1.000 2.61 0 CR3 2.418 0 S18 1.916 26.4 0 S20 2.016 89.6 76.9 0 S53 1.359 69.2 89.0 153.4 0 S74 3.063 110.2 124.6 69.6 102.0 0 3 1.777 91.3 101.2 53.0 109.7 24.0 0 23 1.993 103.7 77.8 50.3 148.4 109.2 101.1 0 50 1.571 74.4 94.6 78.8 80.1 37.2 30.3 129.1 130 S52 2.102 101.5 107.8 163.0 43.4 117.2 138.3 113.7 116.5 206 S78 2.208 141.9 138.5 125.6 79.6 96.9 120.3 91.3 121.9 40.8 59 95. 0.2630 0.5073 0.1221 1.000 2.47 0 S22 2.279 0 S25 2.181 47.6 0 S26 1.800 132.9 100.4 0 S60 2.679 116.3 162.6 96.4 0 9 1.040 19.2 39.6 138.4 123.0 0 30 0.865 30.2 68.9 116.8 99.4 49.3 0 32 1.169 66.6 79.3 75.0 100.9 83.9 42.0 0 45 1.811 66.8 66.5 68.6 116.5 80.9 49.6 16.8 0 64 1.286 94.5 62.7 97.8 119.5 75.7 124.4 139.6 123.5 213 4 1.953 116.3 129.6 110.8 45.7 106.8 123.6 145.8 162.1 74.4 260 29 1.829 81.4 97.6 144.1 70.7 70.0 98.6 139.3 147.3 63.9 36.9 268 33 1.372 95.6 118.4 131.4 50.4 88.0 104.4 136.9 152.1 77.5 20.9 20.8 60 94. -0.1853 0.9335 0.2985 1.000 1.09 0 CR7 1.702 0 S41 1.933 54.1 0 S46 2.005 31.2 66.1 0 S47 2.003 66.7 22.9 86.4 53 S21 2.104 125.8 146.0 134.8 123.5 142 S56 1.155 118.3 75.8 141.6 55.3 77.4 192 S75 2.015 147.1 111.7 177.7 91.3 46.7 36.1 309 55 1.657 133.9 158.4 110.9 159.0 51.7 106.2 71.4 61 94. -0.1453 0.7000 0.2976 1.000 1.60 0 CR7 1.376 0 S10 1.369 147.0 0 S17 1.881 98.7 48.3 0 S41 2.082 53.0 139.2 120.7 0 S47 1.995 72.4 129.4 134.4 22.1 0 36 1.857 108.7 83.6 100.7 58.2 46.4 62 94. 0.3563 1.0459 0.1828 1.000 1.66 0 S21 3.023 0 S27 2.315 81.9 0 S34 2.865 59.1 22.8 0 S36 2.565 140.2 73.4 92.9 0 S58 2.575 13.6 95.5 72.7 147.7 0 S73 1.894 86.2 130.2 122.5 133.5 76.9 0 S75 3.152 30.6 90.7 71.1 163.9 29.2 59.1 0 10 1.232 152.2 98.0 117.9 63.9 148.4 72.6 122.0 0 18 1.001 158.5 110.9 132.1 39.8 148.6 97.3 155.7 46.3 235 15 1.487 100.3 141.0 137.7 81.4 90.1 88.8 111.0 97.1 58.7 63 92. 0.1362 0.2704 0.1312 1.000 2.72 0 S19 2.055 0 S25 2.029 57.6 0 S26 2.506 119.6 84.5 0 S57 3.170 64.4 103.5 84.7 0 S62 2.202 29.0 52.8 135.2 92.2 0 27 1.979 148.7 138.8 55.7 84.4 168.4 0 77 1.445 63.1 82.1 66.9 26.6 91.6 90.2 234 15 1.776 157.0 145.3 74.0 101.2 149.4 23.5 112.5 240 18 1.969 130.5 133.8 109.9 120.9 109.9 63.2 144.1 39.9 64 91. 0.3556 0.3963 0.1072 1.000 2.82 0 S25 1.959 0 S26 2.350 90.4 0 9 1.440 50.8 86.0 0 30 1.913 63.5 65.1 22.9 0 59 1.286 81.6 49.4 44.4 21.9 81 S31 1.461 121.3 117.6 156.2 173.7 155.9 213 4 2.028 139.5 89.5 88.9 80.1 68.0 94.1 260 29 1.711 110.9 115.6 67.7 72.1 73.7 101.8 36.2 268 33 1.665 116.1 90.7 65.6 59.8 53.6 114.0 23.4 25.0 65 91. 0.2207 0.9351 0.0759 1.000 1.54 0 S12 1.895 0 S36 2.146 55.1 0 S60 3.187 111.8 73.0 0 S79 1.747 64.2 119.3 134.9 0 20 1.698 61.9 99.0 89.9 47.0 0 21 2.025 126.7 94.0 94.6 124.7 167.1 0 37 0.937 104.5 128.5 74.4 64.6 42.6 127.4 0 40 1.712 175.9 126.5 66.6 114.0 114.1 57.3 71.6 66 90. 0.4040 1.3416 -0.0539 1.000 0.94 0 S29 1.767 0 S30 1.602 68.9 0 S66 1.658 56.5 59.2 0 28 0.832 143.6 135.4 152.7 331 67 1.415 113.6 174.3 117.3 45.5 67 89. -0.2409 0.6595 0.0530 1.000 1.28 0 S22 3.131 0 S51 2.526 18.8 0 S69 2.212 60.2 66.7 251 24 1.603 64.7 74.2 111.4 259 28 1.022 154.6 137.5 110.2 135.9 329 66 1.415 163.8 170.3 107.4 115.5 35.5 68 89. 0.2827 0.8787 0.2705 1.000 1.95 0 CR3 2.185 0 S18 1.625 29.2 0 S21 3.171 70.4 85.4 0 S27 2.137 118.3 97.8 81.1 0 S34 2.046 86.6 70.4 63.5 32.0 0 S36 3.243 179.5 150.5 110.1 61.9 93.6 0 S40 1.284 93.9 64.7 118.2 54.1 56.0 85.8 0 S41 2.571 104.4 96.3 165.5 112.9 130.7 75.1 75.1 0 S47 3.024 117.2 105.9 167.5 102.1 124.8 62.3 72.3 13.2 69 88. 0.3267 0.7553 0.5910 1.000 2.58 0 S11 2.287 0 S32 2.528 118.7 0 S49 3.236 109.5 36.7 61 S23 2.029 95.8 127.1 96.7 133 S52 2.210 109.8 129.2 134.4 57.3 161 S63 1.991 128.1 112.7 115.7 55.9 19.3 177 S68 1.740 115.3 117.1 96.3 20.9 45.6 38.0 202 S77 1.968 73.7 71.1 101.1 161.6 111.3 118.8 156.3 298 49 1.508 85.6 138.9 164.4 77.2 30.8 49.0 72.8 86.7 70 88. -0.1351 0.4170 0.3068 1.000 2.17 0 S10 1.581 0 S17 1.680 51.1 0 S38 2.008 67.6 52.0 0 S43 1.866 62.6 113.7 106.0 0 S72 2.001 65.0 86.0 130.3 63.7 71 88. -0.1996 0.8452 0.6805 1.000 1.62 0 CR2 2.411 0 S13 1.582 36.3 0 S15 1.848 20.1 35.7 0 S61 1.577 55.6 26.4 44.1 0 S64 1.683 122.2 150.3 115.8 135.1 0 S71 1.403 50.0 74.2 69.4 100.1 107.2 0 S76 2.209 133.8 134.5 116.6 109.2 34.4 141.4 0 14 0.996 52.1 83.5 48.2 88.4 70.4 68.0 87.9 0 26 0.868 116.1 150.0 125.1 168.1 39.0 76.5 69.6 79.7 0 57 1.028 77.9 77.9 58.3 58.8 76.5 121.4 59.9 58.4 112.9 0 79 1.749 157.2 166.4 155.4 144.7 39.7 114.7 44.2 109.1 41.8 103.9 72 87. 0.1148 0.8182 0.1574 1.000 1.67 0 S27 2.871 0 S28 2.089 114.6 0 S36 1.620 75.6 52.4 0 S40 2.983 34.3 103.0 90.2 0 S41 3.121 81.9 66.1 92.6 49.6 0 S51 3.192 127.2 116.7 130.1 135.1 130.3 0 S60 2.413 39.2 153.8 107.3 56.6 102.9 88.8 0 5 1.792 136.4 43.9 96.4 104.9 55.4 91.0 149.1 0 16 1.448 108.5 104.5 153.1 81.4 62.5 69.7 89.4 61.8 73 87. 0.2752 1.0574 0.4202 1.000 1.75 0 CR5 2.085 0 S45 2.154 44.8 0 S48 2.232 32.6 67.4 120 S49 1.840 153.2 159.6 124.2 74 87. -0.3521 0.3970 0.2188 1.000 1.76 0 S43 1.733 0 S57 1.656 78.5 0 8 0.980 150.3 74.8 0 31 1.081 95.2 162.5 114.0 171 S67 2.209 119.7 126.6 87.2 43.2 342 75 1.432 72.7 94.9 122.0 67.7 53.6 75 86. 0.2357 0.6911 0.7431 1.000 2.70 0 CR2 2.259 0 47 1.197 32.6 107 S43 1.893 131.5 143.9 146 S57 2.279 111.4 92.6 61.1 174 S67 1.783 91.0 75.5 136.7 116.4 266 31 1.429 148.7 129.8 78.2 90.8 58.6 341 74 1.432 150.8 119.6 61.0 46.4 86.1 44.4 76 86. 0.5864 1.2085 0.1677 1.000 1.72 0 S31 1.632 0 S50 1.405 75.8 0 S73 1.306 60.7 43.8 0 S75 2.205 156.3 81.3 98.2 0 38 1.660 59.0 104.4 117.2 134.6 223 8 1.789 97.4 167.5 141.3 106.2 63.1 237 17 1.475 119.1 113.2 157.0 75.6 60.6 60.6 348 78 1.955 87.8 105.8 64.9 92.8 126.7 84.1 136.6 77 86. -0.0018 0.3828 0.1411 1.000 2.29 0 S19 1.904 0 S26 2.351 136.0 0 S51 3.198 78.6 75.8 0 S57 1.986 98.2 125.3 117.6 0 S69 1.643 37.3 130.3 54.8 85.7 0 S72 2.901 172.4 49.8 100.3 75.5 136.5 0 41 0.800 85.3 94.1 36.0 81.7 48.6 89.4 0 45 1.809 101.8 56.8 23.2 115.2 75.7 77.4 40.4 0 63 1.445 74.3 78.7 105.1 134.4 108.1 113.2 140.0 110.4 78 86. 0.3746 0.2594 0.2011 1.000 3.21 0 S26 1.977 0 27 1.726 70.5 188 S73 1.833 124.1 107.5 234 15 1.794 88.8 25.9 82.1 346 76 1.955 126.7 147.2 40.2 121.4 79 84. -0.3569 0.7726 0.6744 1.000 1.49 0 S8 2.232 0 S61 3.170 81.2 0 S64 1.168 65.0 71.6 0 S76 1.549 13.1 73.5 52.9 0 S78 2.080 48.5 129.6 87.4 57.7 0 26 1.245 107.7 44.0 56.6 95.2 144.1 0 71 1.749 93.6 16.7 67.0 83.9 141.6 27.7 Atom Code x y z Height Symmetry transformation CR1 1 -0.5447 0.8150 0.4199 0.84 -1.0000+X 0.0000+Y 0.0000+Z CR1 2 -0.4553 0.1850 0.5801 2.35 0.0000-X 1.0000-Y 1.0000-Z CR2 3 -0.0312 1.1172 0.2789 0.98 0.0000-X 2.0000-Y 1.0000-Z CR2 4 -0.0312 0.1172 0.2789 2.88 0.0000-X 1.0000-Y 1.0000-Z CR2 5 0.9688 1.1172 0.2789 2.65 1.0000-X 2.0000-Y 1.0000-Z CR3 6 -0.6044 0.8111 0.3502 0.68 -1.0000+X 0.0000+Y 0.0000+Z CR3 7 -0.3956 1.1889 0.6498 0.61 0.0000-X 2.0000-Y 1.0000-Z CR3 8 -0.3956 0.1889 0.6498 2.51 0.0000-X 1.0000-Y 1.0000-Z CR4 9 0.7818 0.5120 0.4002 3.61 1.0000+X 0.0000+Y 0.0000+Z CR4 10 0.2182 0.4880 0.5998 2.92 0.0000-X 1.0000-Y 1.0000-Z CR4 11 -0.7818 0.4880 0.5998 1.25 -1.0000-X 1.0000-Y 1.0000-Z CR5 12 -0.4994 0.9492 0.4538 0.70 -1.0000+X 0.0000+Y 0.0000+Z CR5 13 0.4994 1.0508 0.5462 2.26 1.0000-X 2.0000-Y 1.0000-Z CR5 14 -0.5006 1.0508 0.5462 0.59 0.0000-X 2.0000-Y 1.0000-Z CR6 15 -0.5778 0.8519 0.3671 0.66 -1.0000+X 0.0000+Y 0.0000+Z CR6 16 -0.4222 1.1481 0.6329 0.63 0.0000-X 2.0000-Y 1.0000-Z CR6 17 -0.4222 0.1481 0.6329 2.53 0.0000-X 1.0000-Y 1.0000-Z CR7 18 0.9081 0.7756 0.3307 3.25 1.0000+X 0.0000+Y 0.0000+Z CR7 19 0.0919 1.2244 0.6693 1.37 0.0000-X 2.0000-Y 1.0000-Z S8 20 0.2318 0.3548 0.3885 2.98 0.0000-X 1.0000-Y 1.0000-Z S8 21 0.2318 1.3548 0.3885 1.08 0.0000-X 2.0000-Y 1.0000-Z S8 22 -0.7682 0.3548 0.3885 1.31 -1.0000-X 1.0000-Y 1.0000-Z S9 23 -0.3226 1.0115 0.1088 0.53 -1.0000+X 0.0000+Y 0.0000+Z S9 24 -0.3226 0.0115 0.1088 2.43 -1.0000+X -1.0000+Y 0.0000+Z S9 25 0.3226 0.9885 0.8912 2.43 1.0000-X 2.0000-Y 1.0000-Z S9 26 0.3226 0.9885 -0.1088 1.43 1.0000-X 2.0000-Y 0.0000-Z S10 27 0.8359 0.5757 0.2905 3.47 1.0000+X 0.0000+Y 0.0000+Z S10 28 0.1641 0.4243 0.7095 3.06 0.0000-X 1.0000-Y 1.0000-Z S11 29 -0.5518 0.8447 0.5192 0.87 -1.0000+X 0.0000+Y 0.0000+Z S11 30 0.5518 1.1553 0.4808 2.08 1.0000-X 2.0000-Y 1.0000-Z S11 31 -0.4482 0.1553 0.4808 2.32 0.0000-X 1.0000-Y 1.0000-Z S12 32 0.9960 0.9986 0.0879 2.72 1.0000+X 0.0000+Y 0.0000+Z S12 33 -0.0040 -0.0014 0.0879 2.96 0.0000+X -1.0000+Y 0.0000+Z S12 34 0.0040 1.0014 -0.0879 0.89 0.0000-X 2.0000-Y 0.0000-Z S12 35 0.0040 1.0014 0.9121 1.89 0.0000-X 2.0000-Y 1.0000-Z S13 36 0.0774 1.0656 0.3260 1.31 0.0000-X 2.0000-Y 1.0000-Z S14 37 -0.4486 0.9032 0.3533 0.77 -1.0000+X 0.0000+Y 0.0000+Z S14 38 0.4486 1.0968 0.6467 2.19 1.0000-X 2.0000-Y 1.0000-Z S14 39 -0.5514 1.0968 0.6467 0.52 0.0000-X 2.0000-Y 1.0000-Z S15 40 0.9886 1.1571 0.3083 2.63 1.0000-X 2.0000-Y 1.0000-Z S15 41 -0.0114 0.1571 0.3083 2.87 0.0000-X 1.0000-Y 1.0000-Z S15 42 -0.0114 1.1571 0.3083 0.97 0.0000-X 2.0000-Y 1.0000-Z S16 43 0.7706 0.5064 0.5070 3.71 1.0000+X 0.0000+Y 0.0000+Z S16 44 0.2294 0.4936 0.4930 2.82 0.0000-X 1.0000-Y 1.0000-Z S16 45 -0.7706 0.4936 0.4930 1.15 -1.0000-X 1.0000-Y 1.0000-Z S17 46 0.0805 0.4710 0.6599 2.78 0.0000-X 1.0000-Y 1.0000-Z S18 47 -0.6174 0.7583 0.3156 0.72 -1.0000+X 0.0000+Y 0.0000+Z S18 48 -0.3826 1.2417 0.6844 0.56 0.0000-X 2.0000-Y 1.0000-Z S19 49 -0.0345 1.3423 0.0707 0.34 0.0000+X 1.0000+Y 0.0000+Z S19 50 0.9655 1.3423 0.0707 2.00 1.0000+X 1.0000+Y 0.0000+Z S19 51 0.0345 0.6577 -0.0707 1.61 0.0000-X 1.0000-Y 0.0000-Z S20 52 -0.1271 1.2895 0.6991 0.91 0.0000-X 2.0000-Y 1.0000-Z S21 53 -0.4339 1.0126 0.2813 0.51 -1.0000+X 0.0000+Y 0.0000+Z S21 54 0.5661 0.0126 0.2813 4.08 0.0000+X -1.0000+Y 0.0000+Z S21 55 0.4339 0.9874 0.7187 2.44 1.0000-X 2.0000-Y 1.0000-Z S21 56 -0.5661 0.9874 0.7187 0.78 0.0000-X 2.0000-Y 1.0000-Z S22 57 0.1344 1.5804 0.0407 0.13 0.0000+X 1.0000+Y 0.0000+Z S22 58 -0.1344 0.4196 -0.0407 1.82 0.0000-X 1.0000-Y 0.0000-Z S22 59 0.8656 1.4196 -0.0407 1.58 1.0000-X 2.0000-Y 0.0000-Z S23 60 0.6870 0.4107 0.4425 3.69 1.0000+X 0.0000+Y 0.0000+Z S23 61 0.3130 0.5893 0.5575 2.84 0.0000-X 1.0000-Y 1.0000-Z S23 62 -0.6870 0.5893 0.5575 1.17 -1.0000-X 1.0000-Y 1.0000-Z S24 63 0.1234 0.3065 0.4595 2.96 0.0000-X 1.0000-Y 1.0000-Z S24 64 0.1234 1.3065 0.4595 1.06 0.0000-X 2.0000-Y 1.0000-Z S25 65 0.1607 1.4044 0.0672 0.54 0.0000+X 1.0000+Y 0.0000+Z S25 66 0.8393 1.5956 -0.0672 1.17 1.0000-X 2.0000-Y 0.0000-Z S25 67 -0.1607 0.5956 -0.0672 1.41 0.0000-X 1.0000-Y 0.0000-Z S26 68 0.2043 1.4350 0.1859 0.67 0.0000+X 1.0000+Y 0.0000+Z S26 69 -0.2043 0.5650 0.8141 2.28 0.0000-X 1.0000-Y 1.0000-Z S26 70 0.7957 1.5650 -0.1859 1.04 1.0000-X 2.0000-Y 0.0000-Z S28 71 0.9237 0.9854 0.1735 2.72 1.0000+X 0.0000+Y 0.0000+Z S28 72 -0.0763 -0.0146 0.1735 2.95 0.0000+X -1.0000+Y 0.0000+Z S28 73 0.0763 1.0146 0.8265 1.90 0.0000-X 2.0000-Y 1.0000-Z S29 74 0.4957 0.3073 0.0107 3.13 0.0000+X -1.0000+Y 0.0000+Z S29 75 0.5043 1.6927 -0.0107 0.49 1.0000-X 3.0000-Y 0.0000-Z S29 76 0.5043 0.6927 -0.0107 2.39 1.0000-X 2.0000-Y 0.0000-Z S29 77 -0.4957 0.6927 -0.0107 0.72 0.0000-X 2.0000-Y 0.0000-Z S30 78 0.4177 0.6412 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