+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXS-97 - CRYSTAL STRUCTURE SOLUTION - MSDOS 32-BIT VERSION + + Copyright(C) George M. Sheldrick 1986-97 Release 97-1 + + M3301 started at 15:20:01 on 17-May-1998 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL Tetracycline Hydrochloride C22H25ClN2O8 P212121 Z=4 CELL 1.5406 10.980703 12.852671 15.733348 90.0 90.0 90.0 LATT -1 SYMM 0.5-X,-Y,0.5+Z SYMM -X,0.5+Y,0.5-Z SYMM 0.5+X,0.5-Y,-Z SFAC CL C O N H UNIT 4 88 32 8 100 V = 2220.47 At vol = 16.8 F(000) = 1008.0 mu = 1.98 mm-1 Max single Patterson vector = 42.1 cell wt = 1923.56 rho = 1.438 TREF 500 HKLF 3 ** WARNING - IT WOULD BE BETTER TO INPUT F-SQUARED THAN F SO ** THAT ZERO AND NEGATIVE INTENSITIES ARE TREATED CORRECTLY 408 Reflections read, of which 0 rejected Maximum h, k, l and 2-Theta = 10. 12. 15. 95.08 408 Unique reflections, of which 300 observed R(int) = 0.0000 R(sigma) = 0.1820 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 N(observed) 14. 21. 37. 41. 44. 42. 24. 26. 18. 18. 15. N(measured) 15. 21. 41. 45. 48. 55. 28. 38. 39. 47. 31. N(theory) 15. 26. 62. 88. 109. 130. 90. 121. 158. 232. 317. Two-theta 0.0 17.7 25.4 35.9 45.3 53.9 61.8 66.8 72.7 79.9 88.9 100.8 Highest memory for sort/merge = 2439 / 2040 Observed E .GT. 1.200 1.300 1.400 1.500 1.600 1.700 1.800 1.900 2.000 2.100 Number 100 76 55 36 20 16 6 3 3 3 Centric Acentric 0kl h0l hk0 Rest Mean Abs(E*E-1) 0.968 0.736 0.623 0.696 1.000 0.566 0.3 seconds elapsed time SUMMARY OF PARAMETERS FOR Tetracycline Hydrochloride C22H25ClN2O8 P212121 Z=4 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 155 mtpr 40 mnqr 10 TREF np 500. nE 251 kapscal 0.850 ntan 3 wn -0.506 FMAP code 8 PLAN npeaks -43 del1 0.500 del2 1.500 MORE verbosity 1 TIME t 9999999. 100 Reflections and 544. unique TPR for phase annealing 100 Phases refined using 544. unique TPR 100 Reflections and 544. unique TPR for R(alpha) 0.2 seconds elapsed time 14 Unique negative quartets found, 14 used for phase refinement 0.1 seconds elapsed time Highest memory used to derive phase relations = 1326 / 4105 ONE-PHASE SEMINVARIANTS h k l E P+ Phi 0 0 2 1.451 0.66 2 0 4 1.328 0.52 2 0 12 1.511 0.45 0 8 4 1.280 0.52 0 4 8 1.200 0.45 4 10 0 1.494 0.43 0 4 14 1.439 10 0 2 1.878 0.54 Expected value of Sigma-1 = 0.180 Following phases held constant with unit weights for the initial 4 weighted tangent cycles (before phase annealing): h k l E Phase/Comment 1 2 0 2.200 90 or 270 at random 2 2 3 1.780 random phase 3 2 1 1.769 random phase 2 1 3 1.734 random phase 1 1 5 1.753 random phase 2 2 2 1.512 random phase 2 0 4 1.328 0 or 180 at random 2 2 1 1.336 random phase 5 2 4 1.495 random phase 4 2 4 1.757 random phase 5 1 5 1.474 random phase 3 6 3 1.263 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 14 Unique NQR employed in phase annealing 125 Parallel refinements, highest memory = 801 / 28569 0.0 seconds elapsed time STRUCTURE SOLUTION for Tetracycline Hydrochloride C22H25ClN2O8 P212121 Z=4 Phase annealing cycle: 1 Beta = 0.49017 Ralpha 1.431 1.265 1.757 2.089 1.671 1.289 3.171 1.611 1.875 1.779 1.393 1.013 1.706 1.708 1.855 0.533 0.730 1.246 1.548 2.312 Nqual -0.546 0.026-0.123-0.464-0.128-0.062-0.445 0.009-0.233-0.358-0.551 0.279-0.442-0.154-0.069-0.623 0.310-0.552-0.244-0.381 Mabs 0.467 0.502 0.442 0.410 0.447 0.497 0.353 0.456 0.435 0.440 0.470 0.530 0.435 0.445 0.432 0.656 0.582 0.492 0.457 0.414 Phase annealing cycle: 2 Beta = 0.54463 Ralpha 0.185 0.170 0.249 0.164 0.197 0.155 0.294 0.238 0.223 0.217 0.215 0.160 0.247 0.171 0.147 0.164 0.204 0.218 0.184 0.231 Nqual -0.588-0.344-0.638-0.210-0.533-0.570-0.327-0.538-0.675-0.428-0.306-0.621-0.476-0.569-0.583-0.613-0.694-0.347-0.632-0.742 Mabs 0.879 0.936 0.882 0.855 0.923 0.979 0.754 0.846 0.861 0.906 0.875 1.019 0.824 0.931 0.937 1.136 0.956 0.934 0.889 0.855 Phase annealing cycle: 3 Beta = 0.60515 Ralpha 0.264 0.234 0.257 0.204 0.256 0.138 0.244 0.303 0.159 0.322 0.221 0.221 0.287 0.195 0.217 0.166 0.139 0.215 0.270 0.274 Nqual -0.440-0.374-0.711-0.746-0.202-0.486-0.178-0.739-0.560-0.441-0.321-0.529-0.391-0.400-0.705-0.522-0.844-0.469-0.671-0.613 Mabs 0.887 0.884 0.821 0.951 0.867 1.038 0.808 0.818 0.876 0.809 0.866 0.908 0.816 0.888 0.911 1.001 0.968 0.895 0.847 0.816 Phase annealing cycle: 4 Beta = 0.67239 Ralpha 0.177 0.185 0.251 0.153 0.208 0.197 0.168 0.243 0.198 0.206 0.202 0.218 0.243 0.239 0.154 0.140 0.181 0.207 0.272 0.311 Nqual -0.352-0.333-0.479-0.719-0.256-0.590-0.478-0.609-0.589-0.713-0.674-0.459-0.472-0.415-0.492-0.400-0.744-0.685-0.480-0.548 Mabs 0.956 0.932 0.859 0.933 0.917 0.894 1.042 0.896 0.860 0.909 0.907 0.921 0.928 0.889 1.003 1.033 0.992 0.895 0.845 0.805 Phase annealing cycle: 5 Beta = 0.74710 Ralpha 0.186 0.192 0.252 0.211 0.158 0.151 0.160 0.185 0.146 0.195 0.236 0.189 0.188 0.183 0.132 0.161 0.153 0.146 0.204 0.160 Nqual -0.442-0.554-0.564-0.682-0.454-0.763-0.018-0.603-0.736-0.448-0.696-0.605-0.408-0.605-0.642-0.422-0.751-0.660-0.574-0.683 Mabs 0.958 0.914 0.844 0.902 0.953 0.957 1.063 0.940 0.975 0.908 0.856 0.958 0.936 0.961 1.064 1.091 1.029 0.978 0.948 0.979 Phase annealing cycle: 6 Beta = 0.83011 Ralpha 0.184 0.190 0.246 0.230 0.142 0.186 0.151 0.144 0.230 0.225 0.203 0.167 0.185 0.175 0.133 0.160 0.179 0.218 0.237 0.204 Nqual -0.217-0.710-0.292-0.670-0.494-0.589-0.367-0.711-0.652-0.429-0.593-0.677-0.777-0.545-0.696-0.565-0.736-0.590-0.688-0.588 Mabs 0.983 0.896 0.878 0.928 1.093 0.976 1.031 0.995 0.959 0.932 0.957 0.983 0.979 0.975 1.152 1.153 0.962 0.886 0.882 0.958 Phase annealing cycle: 7 Beta = 0.92234 Ralpha 0.190 0.207 0.198 0.156 0.135 0.142 0.162 0.161 0.173 0.211 0.154 0.184 0.168 0.171 0.137 0.132 0.162 0.199 0.194 0.173 Nqual -0.035-0.584-0.704-0.756-0.232-0.589-0.295-0.742-0.662-0.404-0.738-0.438-0.643-0.596-0.721-0.525-0.731-0.437-0.732-0.536 Mabs 0.969 0.887 0.924 0.952 1.023 1.008 1.060 0.961 0.949 0.917 1.002 1.048 0.926 0.915 1.120 1.127 0.986 0.948 0.976 0.994 Phase annealing cycle: 8 Beta = 1.02483 Ralpha 0.157 0.175 0.207 0.158 0.125 0.143 0.136 0.188 0.158 0.209 0.128 0.153 0.137 0.199 0.137 0.133 0.135 0.201 0.150 0.164 Nqual -0.595-0.552-0.732-0.729-0.571-0.665-0.581-0.716-0.702-0.454-0.694-0.619-0.672-0.739-0.707-0.721-0.716-0.687-0.493-0.618 Mabs 0.981 0.968 0.897 0.975 1.119 0.970 1.085 0.933 1.030 0.928 1.015 0.966 0.949 0.889 1.121 1.153 0.967 0.960 0.973 1.035 Phase annealing cycle: 9 Beta = 1.13870 Ralpha 0.175 0.191 0.169 0.144 0.145 0.125 0.141 0.179 0.208 0.174 0.161 0.151 0.178 0.200 0.128 0.142 0.143 0.124 0.177 0.209 Nqual -0.538-0.590-0.761-0.574-0.649-0.552-0.430-0.571-0.655-0.700-0.847-0.652-0.834-0.662-0.715-0.808-0.666-0.785-0.601-0.757 Mabs 0.948 0.925 1.027 0.975 1.066 1.084 1.028 0.933 0.986 0.978 1.043 1.068 0.945 0.909 1.083 1.137 0.999 0.971 0.937 0.935 Phase annealing cycle: 10 Beta = 1.26522 Ralpha 0.207 0.197 0.190 0.125 0.150 0.114 0.122 0.129 0.172 0.188 0.174 0.178 0.171 0.199 0.168 0.132 0.228 0.146 0.168 0.245 Nqual -0.527-0.489-0.721-0.852-0.602-0.502-0.635-0.637-0.668-0.509-0.776-0.679-0.738-0.554-0.680-0.674-0.448-0.705-0.595-0.845 Mabs 0.965 0.929 1.009 0.984 1.071 1.075 0.983 1.023 0.908 0.936 1.006 0.983 0.966 0.938 1.173 1.163 0.935 0.982 0.957 0.951 Phase refinement cycle: 1 Ralpha 0.168 0.172 0.166 0.144 0.128 0.161 0.146 0.120 0.203 0.232 0.158 0.173 0.165 0.171 0.159 0.128 0.207 0.149 0.186 0.156 Nqual -0.393-0.575-0.819-0.668-0.714-0.493-0.530-0.713-0.552-0.603-0.816-0.690-0.605-0.540-0.522-0.635-0.758-0.633-0.636-0.604 Mabs 1.009 0.916 0.945 0.962 1.097 1.087 1.072 1.066 0.957 0.907 1.016 1.032 0.974 1.004 1.093 1.198 0.956 0.997 0.982 1.013 Phase refinement cycle: 2 Ralpha 0.147 0.131 0.183 0.159 0.138 0.172 0.139 0.137 0.176 0.173 0.139 0.214 0.175 0.171 0.149 0.149 0.155 0.146 0.164 0.116 Nqual -0.140-0.450-0.655-0.548-0.580-0.505-0.649-0.613-0.514-0.568-0.678-0.276-0.475-0.165-0.144-0.531-0.636-0.692-0.593-0.806 Mabs 1.057 1.009 1.026 1.006 1.188 1.000 1.060 1.044 0.986 1.016 1.116 0.991 1.041 1.063 1.141 1.103 1.010 0.982 1.032 1.081 Try Ralpha Nqual Sigma-1 M(abs) CFOM Seminvariants 1913623. 0.180 -0.612 0.665 0.949 0.180 ++-+- +++ 1179507. 0.118 -0.367 0.350 1.022 0.137 +--+- +-- 1703231. 0.199 -0.391 -0.900 1.005 0.212 -++-+ ++- 127547. 0.154 -0.700 0.019 1.002 0.154 +-+-- ++- 637735. 0.091 -0.795 0.019 1.123 0.091* +---+ ++- 1091523. 0.162 -0.408 0.336 1.022 0.171 +++++ -+- 1263311. 0.122 -0.722 0.119 1.046 0.122 ++--+ +-- 25099. 0.167 -0.634 -0.109 1.006 0.167 ---+- -+- 125495. 0.163 -0.845 0.669 1.050 0.163 +++-- -++ 627475. 0.183 -0.369 -0.019 0.991 0.202 -+++- --+ 1040223. 0.098 -0.373 0.551 1.137 0.116 +++++ --+ 1006811. 0.151 -0.108 0.350 1.033 0.310 +--+- +-- 839751. 0.153 -0.427 0.340 1.051 0.159 +-++- +++ 4451. 0.179 -0.261 0.775 1.108 0.239 ++-++ -++ 22255. 0.155 -0.506 0.669 1.111 0.155 +++-- --+ 111275. 0.137 -0.679 0.454 1.141 0.137 +++-- --- 556375. 0.142 -0.577 0.775 1.016 0.142 ++-++ --+ 684723. 0.146 -0.708 0.129 0.987 0.146 +-+-+ -+- 1326463. 0.199 -0.735 0.099 1.011 0.199 -+--- --+ 340859. 0.145 -0.833 0.336 1.040 0.145 +++++ --- 1704295. 0.184 -0.240 0.440 1.096 0.255 ++-++ +-+ 132867. 0.163 -0.639 0.460 1.136 0.163 +--++ --- 664335. 0.131 -0.798 0.344 1.028 0.131 ++--- +-- 1224523. 0.128 -0.713 0.340 1.109 0.128 +--++ +-+ 1928311. 0.152 -0.248 -0.444 1.012 0.219 ---+- ++- 1252947. 0.160 -0.767 0.456 0.950 0.160 +---- +++ 2070431. 0.153 -0.677 0.669 1.167 0.153 +++-- --+ 1963547. 0.140 -0.761 0.234 1.094 0.140 +-+-- +++ 1429127. 0.140 -0.579 0.775 1.111 0.140 ++-++ --+ 1209243. 0.116 -0.766 0.900 1.052 0.116 +--+- -++ 1955831. 0.167 -0.467 -0.450 1.025 0.168 -+--- ++- 1734979. 0.141 -0.686 0.675 1.116 0.141 +-++- -++ 283151. 0.114 -0.693 0.125 1.142 0.114 +--++ +-- 1431435. 0.142 -0.577 0.454 1.085 0.142 +++-- --- 802155. 0.165 -0.699 0.460 1.052 0.165 +-++- --- 787319. 0.162 -0.645 0.776 1.018 0.162 ++++- -++ 865719. 0.221 -0.635 -0.109 0.954 0.221 ---+- -+- 1658047. 0.126 -0.570 -0.334 1.170 0.126 ---++ --- 1839443. 0.205 -0.557 -0.776 0.963 0.205 ----+ +-- 1925867. 0.147 -0.601 0.454 1.141 0.147 +++-- -+- 671455. 0.148 -0.662 0.119 1.079 0.148 +++-- ++- 228975. 0.143 -0.604 0.001 1.040 0.143 +++++ ++- 895491. 0.155 -0.742 0.444 1.010 0.155 +++-+ --+ 1851911. 0.144 -0.613 0.119 0.953 0.144 +++-- ++- 1530071. 0.179 -0.707 0.354 1.047 0.179 +---+ --- 1596479. 0.164 -0.635 0.450 1.108 0.164 +-+++ --+ 214439. 0.170 -0.631 -0.334 1.034 0.170 ---++ -+- 413655. 0.137 -0.089 0.350 1.021 0.311 +--+- +-- 885007. 0.103 -0.535 0.444 1.091 0.103 +++-+ --+ 1457631. 0.168 -0.801 -0.236 0.973 0.168 -+--- +++ 1130387. 0.200 -0.560 0.900 0.977 0.200 +--+- -++ 1969419. 0.133 -0.749 0.454 1.071 0.133 +++-- --- 783447. 0.125 -0.645 0.665 1.023 0.125 ++-+- +++ 1834411. 0.121 -0.687 -0.340 1.097 0.121 -++-- --- 996699. 0.185 -0.545 0.216 1.036 0.185 +++++ +-+ 1992967. 0.147 -0.161 0.793 1.058 0.266 +---- -++ 1952767. 0.132 -0.383 0.460 1.057 0.147 +--++ --- 1375227. 0.173 -0.398 0.340 1.010 0.185 +-++- +++ 2074007. 0.149 -0.573 0.440 1.033 0.149 ++-++ +-+ 1153655. 0.125 -0.777 -0.125 1.032 0.125 -++-- --+ 1848803. 0.131 -0.412 0.243 1.047 0.140 +---- ++- 2050343. 0.131 -0.515 0.569 1.037 0.131 +-+-- -++ 154719. 0.124 -0.574 0.233 1.057 0.124 +---+ +++ 1101555. 0.188 -0.627 0.444 0.955 0.188 +++-+ -++ 1151915. 0.151 -0.713 0.236 0.984 0.151 +-+++ --- 440331. 0.150 -0.192 0.226 1.038 0.249 ++++- ++- 1030287. 0.169 -0.761 -0.125 0.985 0.169 -+--+ --+ 930167. 0.176 -0.420 0.344 1.090 0.183 ++--- +-- 456531. 0.132 -0.685 0.561 1.187 0.132 ++++- --- 1863107. 0.176 -0.464 0.330 1.107 0.178 ++++- ++- 1925683. 0.117 -0.791 0.678 1.044 0.117 ++--- -+- 1274515. 0.157 -0.693 0.125 1.045 0.157 +--++ ++- 1751267. 0.171 -0.181 0.679 1.072 0.277 ++--- --- 372751. 0.160 -0.728 0.440 1.029 0.160 ++++- +++ 591351. 0.127 -0.791 -0.679 1.043 0.127 --+++ +-+ 957131. 0.163 -0.721 0.125 1.052 0.163 +-++- ++- 103711. 0.228 -0.704 -0.233 0.933 0.228 -+++- --- 336451. 0.164 -0.750 -0.109 1.040 0.164 ---+- --- 22871. 0.195 -0.842 -0.119 0.991 0.195 ---++ -++ 1020091. 0.141 -0.738 -0.350 1.034 0.141 -++-+ --+ 1203987. 0.165 -0.562 0.460 0.982 0.165 +-++- -+- 1628359. 0.151 -0.647 0.460 1.169 0.151 +--++ --- 121131. 0.155 -0.551 0.243 0.986 0.155 +---- ++- 22667. 0.169 -0.761 0.669 1.028 0.169 +++-- -++ 1583963. 0.179 -0.491 0.340 1.000 0.179 +-++- +++ 257847. 0.137 -0.651 0.558 1.074 0.137 ++--- +-+ 1714431. 0.117 -0.593 0.775 1.005 0.117 ++-++ --+ 1289903. 0.133 -0.671 -0.099 1.035 0.133 +-+++ +-- 853451. 0.157 -0.779 0.560 1.026 0.157 ++-++ -+- 843535. 0.176 -0.251 0.569 1.168 0.241 +-+-- -++ 72951. 0.182 -0.256 0.669 0.997 0.245 ++--+ -++ 1971855. 0.136 -0.781 0.776 1.131 0.136 ++++- --+ 1554183. 0.148 -0.490 0.106 1.013 0.148 ---+- -++ 1460055. 0.145 -0.719 0.775 1.101 0.145 ++-++ --+ 1436603. 0.158 -0.616 0.340 1.104 0.158 +--++ +-+ 695579. 0.121 -0.659 0.900 1.067 0.121 +--+- -++ 980211. 0.170 -0.671 0.334 0.998 0.170 +++-- +-+ 1927163. 0.152 -0.642 0.119 1.120 0.152 +++-- ++- 359855. 0.131 -0.638 -0.775 1.038 0.131 --+-- ++- 1532939. 0.162 -0.359 0.440 1.090 0.183 ++++- +++ 810871. 0.154 -0.521 0.119 1.044 0.154 +++-- ++- 170651. 0.160 -0.711 -0.578 0.994 0.160 -++++ +-+ 607767. 0.179 -0.655 0.561 0.985 0.179 ++++- -+- 473403. 0.127 -0.510 -0.106 1.080 0.127 +++-+ +-- 945963. 0.172 -0.484 0.569 1.023 0.173 +-+-- -++ 178443. 0.118 -0.709 -0.106 1.121 0.118 +++-+ ++- 626411. 0.147 -0.605 0.440 1.131 0.147 ++-++ +-+ 1574191. 0.152 -0.375 -0.106 0.990 0.170 +++-+ ++- 1001035. 0.179 -0.693 0.336 1.025 0.179 +++++ -+- 1862671. 0.134 -0.723 0.119 1.068 0.134 +++-- ++- 1939071. 0.164 -0.237 -0.129 1.111 0.237 -+-+- +-+ 1111359. 0.141 -0.716 0.775 1.056 0.141 ++++- -++ 113163. 0.134 -0.428 -0.558 1.061 0.140 --+++ --- 1306747. 0.147 -0.465 0.460 1.074 0.149 +-++- -+- 707395. 0.144 -0.525 0.774 1.104 0.144 ++-++ --+ 978839. 0.145 -0.271 0.578 1.059 0.200 +---- -+- 1891747. 0.163 -0.293 0.001 0.980 0.208 +++++ +-- 245335. 0.122 -0.686 0.565 1.137 0.122 +--+- +-+ 886271. 0.160 -0.623 -0.336 1.102 0.160 ----- +++ 1587351. 0.169 -0.577 0.001 1.047 0.169 +++++ +-- 211167. 0.154 -0.654 0.776 1.111 0.154 ++++- -++ 1224259. 0.122 -0.566 -0.216 1.121 0.122 ----- --- 1246347. 0.180 -0.675 0.458 0.965 0.180 +---- +++ 1503143. 0.193 -0.652 0.116 0.992 0.193 +-+++ +-+ 351443. 0.115 -0.751 0.561 1.073 0.115 ++++- -+- 794139. 0.131 -0.632 0.340 1.095 0.131 +--++ +-+ 2061759. 0.132 -0.713 0.440 1.076 0.132 ++++- +++ 1920187. 0.138 -0.750 -0.460 1.087 0.138 -++-- +++ 1212327. 0.119 -0.478 0.578 1.124 0.120 +---- -+- 1867331. 0.131 -0.879 0.344 1.112 0.131 ++--- ++- 1065363. 0.119 -0.473 0.350 1.044 0.120 +--+- ++- 1283583. 0.117 -0.645 0.674 1.092 0.117 +-++- -++ 1047215. 0.120 -0.452 0.344 1.128 0.123 ++--- ++- 1810647. 0.136 -0.663 0.109 0.993 0.136 +++-+ +++ 878451. 0.126 -0.712 0.444 1.066 0.126 +++-+ --+ 492763. 0.133 -0.797 0.578 1.007 0.133 +---- -+- 1532227. 0.118 -0.593 -0.334 1.101 0.118 --++- -+- 1438403. 0.123 -0.756 0.009 1.092 0.123 +-+-+ +-+ 308199. 0.130 -0.588 0.669 1.083 0.130 +++-- -++ 1685035. 0.138 -0.757 0.354 1.052 0.138 +---+ --- 1341091. 0.133 -0.543 0.125 1.081 0.133 +--++ ++- 1745123. 0.121 -0.653 0.226 1.133 0.121 ++++- ++- 526607. 0.117 -0.516 0.350 1.096 0.117 +--+- +-- 1147059. 0.133 -0.542 0.675 1.069 0.133 +-++- --+ 220507. 0.126 -0.699 0.454 1.060 0.126 +++-- -+- 706947. 0.141 -0.595 0.229 1.055 0.141 +++-+ -+- 1099539. 0.099 -0.502 -0.019 1.081 0.099 -+++- -++ 1832411. 0.106 -0.682 0.675 1.065 0.106 +-++- --+ 1127495. 0.129 -0.687 0.336 1.025 0.129 +++++ --- 1531495. 0.126 -0.643 0.450 1.010 0.126 +-+++ --+ 648551. 0.131 -0.709 0.551 1.172 0.131 +++++ --+ 1364395. 0.135 -0.668 0.785 1.052 0.135 ++-+- -+- 614667. 0.134 -0.792 0.675 1.075 0.134 +-++- -++ 1340375. 0.140 -0.600 0.454 1.182 0.140 +++-- -+- 1446223. 0.118 -0.563 0.334 1.101 0.118 ++--+ +-+ 976183. 0.123 -0.452 0.894 1.110 0.126 ++--- -++ 1683391. 0.124 -0.484 0.576 0.990 0.125 +---- --- 1560767. 0.134 -0.838 0.236 1.014 0.134 +-+++ -+- 251055. 0.137 -0.490 0.226 1.022 0.137 ++++- +-- 1499155. 0.134 -0.670 0.460 1.137 0.134 +-++- -+- 848903. 0.133 -0.836 -0.454 0.990 0.133 --++- +-+ 2026611. 0.130 -0.682 0.551 1.030 0.130 +++++ --+ 1337551. 0.130 -0.729 0.440 1.115 0.130 ++-++ +++ 1134839. 0.129 -0.717 0.206 0.993 0.129 -+-+- -++ 1107999. 0.136 -0.628 0.569 1.050 0.136 +---+ --+ 439215. 0.129 -0.536 0.440 1.019 0.129 ++-++ +-+ 467767. 0.120 -0.402 0.354 1.053 0.131 +-+-- -+- 2027443. 0.139 -0.697 0.460 1.002 0.139 +-++- --- 2086659. 0.127 -0.768 0.125 1.044 0.127 +-++- ++- 1507151. 0.117 -0.658 0.578 1.094 0.117 +---- --- 346243. 0.139 -0.718 0.454 1.172 0.139 +++-- --- 395219. 0.140 -0.504 -1.000 1.075 0.140 --+-+ +-- 1976095. 0.140 -0.580 0.125 1.173 0.140 +--++ ++- 449219. 0.126 -0.700 0.669 1.166 0.126 +++-- --+ 1023731. 0.117 -0.786 0.344 0.999 0.117 ++--- ++- 118231. 0.119 -0.736 0.669 1.163 0.119 +++-- --+ 283527. 0.124 -0.697 0.350 1.126 0.124 +--+- +-- 765547. 0.137 -0.483 0.354 1.049 0.137 +-+-- -+- 2082643. 0.127 -0.390 -0.243 1.076 0.140 -++++ --+ 1850223. 0.131 -0.757 0.669 1.029 0.131 +++-- -++ 591155. 0.137 -0.825 0.561 1.064 0.137 ++++- --- 1171891. 0.121 -0.721 -0.334 1.182 0.121 ---++ --- 1388147. 0.109 -0.635 0.125 1.049 0.109 +-++- +-- 1680111. 0.121 -0.483 0.335 1.153 0.122 ++--+ +++ 1037879. 0.132 -0.707 0.019 1.071 0.132 +-+-- ++- 1577443. 0.138 -0.654 -0.444 1.054 0.138 ---+- ++- 1869431. 0.134 -0.744 0.675 1.105 0.134 +-++- --+ 1262183. 0.128 -0.644 0.125 1.177 0.128 +--++ ++- 361615. 0.129 -0.592 0.440 1.169 0.129 ++-++ +++ 48203. 0.135 -0.676 0.444 1.148 0.135 +++-+ --+ 1736583. 0.133 -0.709 0.125 0.989 0.133 +--++ ++- 1589691. 0.127 -0.443 0.440 1.040 0.131 ++++- +-+ 516079. 0.131 -0.570 0.340 1.092 0.131 +-++- +-+ 1660895. 0.132 -0.476 0.551 1.042 0.132 +++++ -++ 483243. 0.134 -0.433 0.899 1.048 0.139 +--+- --+ 1647731. 0.121 -0.700 -0.106 1.078 0.121 +++-+ ++- 617019. 0.134 -0.724 -0.354 1.040 0.134 -+++- +-+ 624063. 0.128 -0.720 0.460 1.190 0.128 +--++ --- 834763. 0.140 -0.527 0.560 1.050 0.140 ++-++ -+- 1381695. 0.138 -0.739 0.243 1.066 0.138 +---- +-- 1427095. 0.138 -0.718 0.552 1.050 0.138 ++--- +++ 1975963. 0.134 -0.566 0.225 1.108 0.134 ++-++ +-- 10523. 0.130 -0.824 0.460 1.070 0.130 +-++- --- 862155. 0.116 -0.774 0.001 1.122 0.116 +++++ +-- 1164579. 0.135 -0.698 -0.669 1.143 0.135 ---++ +-- 314455. 0.120 -0.702 0.561 1.074 0.120 ++++- --- 1989159. 0.137 -0.762 0.226 1.094 0.137 ++++- ++- 96175. 0.139 -0.679 -0.243 1.120 0.139 -++++ --+ 184931. 0.133 -0.453 0.125 1.060 0.136 +--++ +-- 262911. 0.137 -0.756 -0.354 1.138 0.137 -+++- +++ 1536115. 0.121 -0.703 0.460 1.095 0.121 +--++ -+- 1982635. 0.131 -0.564 0.454 1.040 0.131 ++--+ --- 1419439. 0.108 -0.640 0.125 1.163 0.108 +--++ ++- 396527. 0.118 -0.660 0.350 1.105 0.118 +--+- ++- 1113903. 0.138 -0.684 0.350 1.068 0.138 +--+- ++- 1453863. 0.134 -0.897 -0.354 1.034 0.134 -+-++ +-+ 252483. 0.106 -0.727 -0.115 1.095 0.106 -+--- --- 1752387. 0.126 -0.468 0.125 1.065 0.127 +-++- ++- 634511. 0.115 -0.570 0.454 1.154 0.115 ++--+ --- 70299. 0.139 -0.763 0.454 1.152 0.139 +++-- --- 1517899. 0.127 -0.907 0.561 1.047 0.127 ++++- -+- 1298039. 0.131 -0.554 0.775 1.081 0.131 ++-++ --+ 1228475. 0.123 -0.597 0.460 1.180 0.123 +--++ --- CFOM Range Frequency 0.000 - 0.020 0 0.020 - 0.040 0 0.040 - 0.060 0 0.060 - 0.080 0 0.080 - 0.100 2 0.100 - 0.120 25 0.120 - 0.140 100 0.140 - 0.160 158 0.160 - 0.180 90 0.180 - 0.200 51 0.200 - 0.220 36 0.220 - 0.240 11 0.240 - 0.260 6 0.260 - 0.280 3 0.280 - 0.300 0 0.300 - 0.320 6 0.320 - 0.340 2 0.340 - 0.360 1 0.360 - 0.380 1 0.380 - 0.400 0 0.400 - 0.420 0 0.420 - 0.440 1 0.440 - 0.460 1 0.460 - 0.480 1 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 5 500. Phase sets refined - best is code 637735. with CFOM = 0.0905 9.7 seconds elapsed time Tangent expanded to 100 out of 100 E greater than 1.200 Highest memory used = 551 / 1009 0.1 seconds elapsed time FMAP and GRID set by program FMAP 8 1 11 GRID -3.125 -2 -2 3.125 2 2 E-Fourier for Tetracycline Hydrochloride C22H25ClN2O8 P212121 Z=4 Maximum = 264.93, minimum = -133.30 highest memory used = 8931 / 2715 0.1 seconds elapsed time Heavy-atom assignments: x y z s.o.f. Height CL1 0.0577 0.4350 0.9479 1.0000 264.9 CL2 0.0563 0.7977 0.8559 1.0000 168.0 CL3 0.1466 0.7767 0.5029 1.0000 165.8 CL4 0.0455 0.5213 0.3805 1.0000 158.6 Peak list optimization RE = 0.297 for 31 surviving atoms and 100 E-values Highest memory used = 1746 / 900 0.1 seconds elapsed time E-Fourier for Tetracycline Hydrochloride C22H25ClN2O8 P212121 Z=4 Maximum = 280.97, minimum = -142.07 highest memory used = 8963 / 2715 0.2 seconds elapsed time Peak list optimization RE = 0.292 for 26 surviving atoms and 100 E-values Highest memory used = 1778 / 900 0.1 seconds elapsed time E-Fourier for Tetracycline Hydrochloride C22H25ClN2O8 P212121 Z=4 Maximum = 259.78, minimum = -159.06 highest memory used = 8963 / 2715 0.2 seconds elapsed time Molecule 1 scale 0.505 inches = 1.282 cm per Angstrom 2 21 8 7 5 20 36 CL4 39 34 27 30 4 ** 32 37 28 CL3 26 34 33 18 13 40 9 35 30 36 14 31 38 27 17 42 21 CL1 20 1 2 19 22 11 10 CL2 5 23 29 7 24 39 12 15 8 31 32 43 41 14 CL4 11 3 6 34 35 36 30 41 27 21 28 8 25 29 20 Atom Peak x y z SOF Height Distances and Angles CL1 0. 0.0577 0.4350 0.9479 1.000 2.21 0 2 2.123 0 9 1.291 89.9 0 13 2.298 109.6 101.0 0 22 2.148 26.1 113.5 93.3 0 38 2.405 74.5 121.2 40.7 53.5 CL2 0. -0.0563 0.2977 0.6441 1.000 2.56 0 1 1.264 0 5 2.127 57.2 0 19 1.742 110.8 165.5 0 23 2.171 102.9 85.6 89.8 0 24 2.436 91.7 74.7 115.9 143.8 0 31 2.286 158.0 127.0 60.6 59.0 110.3 CL3 0. -0.1466 0.2767 0.9971 1.000 1.90 0 4 2.110 0 20 2.141 35.3 0 25 1.611 37.1 52.6 0 26 2.467 176.4 146.2 139.5 0 32 2.130 126.0 117.8 89.2 50.9 0 37 1.877 27.6 46.4 64.1 155.3 153.3 CL4 0. 0.4545 0.4787 0.8805 1.000 1.40 0 3 1.699 0 7 2.322 115.3 0 43 2.196 62.3 53.2 22 32 2.169 151.6 60.7 105.5 1 177. -0.1518 0.3357 0.6765 1.000 2.96 0 CL2 1.264 0 5 1.791 86.5 0 21 1.804 136.0 67.4 2 174. 0.0976 0.2950 0.8819 1.000 1.53 0 CL1 2.123 0 7 2.468 65.8 0 15 2.166 88.7 64.2 0 22 0.965 78.4 100.4 45.8 0 29 1.653 134.1 78.1 49.1 81.6 11 20 2.364 124.0 84.6 120.6 156.4 76.9 3 168. 0.4341 0.5665 0.8010 1.000 2.10 0 CL4 1.699 0 6 2.164 104.5 0 43 2.059 70.7 164.3 4 150. -0.2240 0.4197 1.0347 1.000 2.77 0 CL3 2.110 0 13 2.160 85.8 0 20 1.288 73.7 140.1 0 25 1.274 49.7 107.6 84.8 0 27 2.131 126.9 114.6 105.0 77.2 0 28 1.452 100.2 99.0 117.8 53.5 31.9 0 30 2.180 98.4 116.8 100.0 48.7 28.5 18.0 0 37 0.977 62.8 51.2 88.9 111.2 164.6 144.1 156.2 0 39 1.810 146.4 87.3 91.4 160.7 85.6 113.3 114.0 87.6 5 148. -0.1318 0.4422 0.6045 1.000 3.62 0 CL2 2.127 0 1 1.791 36.4 0 12 2.305 78.3 98.4 0 21 1.996 87.5 56.6 148.7 15 27 2.223 122.1 86.1 115.7 50.5 28 39 1.487 132.2 148.5 55.2 138.0 90.7 6 148. 0.5930 0.6657 0.8076 1.000 2.12 0 3 2.164 0 8 2.199 122.5 0 41 1.716 118.9 39.3 7 143. 0.2792 0.3943 0.9260 1.000 1.39 0 CL4 2.322 0 2 2.468 145.5 0 15 2.477 95.1 51.9 0 43 2.025 60.2 93.9 45.5 22 32 2.273 56.3 121.2 111.9 107.7 8 141. 0.7159 0.6887 0.6989 1.000 2.12 0 6 2.199 0 36 1.919 75.8 0 41 1.393 51.3 116.7 10 20 2.465 155.4 83.5 132.5 14 25 2.247 116.2 71.1 100.7 42.7 18 29 1.345 126.2 143.7 98.6 78.4 112.3 19 30 2.053 82.1 30.4 102.0 73.3 44.7 151.6 9 140. 0.0453 0.3829 1.0176 1.000 1.82 0 CL1 1.291 0 25 2.273 118.3 0 33 1.781 164.3 75.0 10 140. -0.2292 0.1800 0.4381 1.000 2.96 0 11 1.704 0 14 1.827 46.3 0 17 1.721 125.5 88.2 0 23 1.944 59.1 82.3 92.3 0 40 1.722 100.3 58.6 29.9 92.0 0 42 1.325 120.7 75.9 48.5 134.7 42.8 11 131. -0.2530 0.3013 0.4784 1.000 3.55 0 10 1.704 0 12 1.483 104.2 0 14 1.392 71.6 155.4 0 23 1.810 67.1 56.7 100.9 21 31 2.156 95.1 146.5 57.2 156.3 12 129. -0.1303 0.3494 0.4791 1.000 3.43 0 5 2.305 0 11 1.483 102.5 0 23 1.590 95.5 72.1 28 39 1.901 40.0 105.5 135.0 13 129. -0.1403 0.4832 0.9218 1.000 3.11 0 CL1 2.298 0 4 2.160 98.9 0 35 2.175 127.7 129.2 0 37 1.724 108.3 26.2 108.8 0 38 1.640 73.2 129.9 61.1 108.1 14 128. -0.3450 0.2360 0.5077 1.000 3.43 0 10 1.827 0 11 1.392 62.2 0 17 2.471 44.1 100.3 0 18 1.784 98.3 109.8 64.2 0 40 1.739 57.7 113.8 14.0 57.8 0 42 1.978 40.5 101.7 31.6 93.7 36.0 21 31 1.827 103.2 83.0 132.5 158.3 134.3 101.0 15 123. 0.1839 0.3869 0.7835 1.000 1.97 0 2 2.166 0 7 2.477 63.8 0 22 1.646 24.9 83.2 0 24 1.788 109.0 149.9 84.4 0 29 1.653 49.1 77.8 65.6 121.2 0 43 1.789 112.6 53.8 121.0 112.0 126.8 17 114. -0.2437 0.0653 0.4935 1.000 2.28 0 10 1.721 0 14 2.471 47.7 0 18 2.336 83.2 43.5 0 40 0.889 75.1 28.2 36.3 0 42 1.301 49.6 52.8 93.8 61.3 18 113. -0.2989 0.1760 0.6048 1.000 2.75 0 14 1.784 0 17 2.336 72.3 0 40 1.703 59.8 18.0 19 112. -0.0330 0.1707 0.6793 1.000 1.76 0 CL2 1.742 0 31 2.087 72.7 20 110. -0.3002 0.3485 1.0569 1.000 2.58 0 CL3 2.141 0 4 1.288 71.1 0 25 1.728 47.8 47.3 0 28 2.348 75.9 33.2 30.8 0 37 1.602 58.1 37.6 68.0 68.8 0 39 2.247 117.6 53.6 99.1 72.9 60.6 2 2 2.364 102.5 166.6 119.7 134.8 148.4 137.2 5 8 2.465 91.1 98.0 61.9 65.0 129.4 120.4 70.0 21 110. -0.1952 0.4587 0.7226 1.000 3.62 0 1 1.804 0 5 1.996 56.0 0 34 1.836 95.9 118.0 0 35 1.491 148.7 152.8 78.2 0 38 2.167 90.7 124.2 107.8 62.9 15 27 1.812 99.4 71.2 59.8 103.7 164.6 26 36 1.690 132.1 98.5 58.3 70.6 133.5 33.6 22 110. 0.0678 0.3387 0.8366 1.000 1.95 0 CL1 2.148 0 2 0.965 75.5 0 15 1.646 103.7 109.3 0 24 2.310 114.0 158.3 50.4 0 29 1.787 124.2 66.2 57.4 93.2 0 38 2.061 69.7 126.8 117.0 74.6 165.0 23 110. -0.1200 0.2382 0.5229 1.000 2.73 0 CL2 2.171 0 10 1.944 159.6 0 11 1.810 116.2 53.8 0 12 1.590 95.0 90.3 51.2 0 31 2.196 63.1 130.6 168.6 117.5 24 106. 0.0702 0.4306 0.7105 1.000 2.71 0 CL2 2.436 0 15 1.788 116.9 0 22 2.310 90.2 45.2 25 106. -0.1452 0.3626 1.0716 1.000 2.16 0 CL3 1.611 0 4 1.274 93.2 0 9 2.273 79.3 112.9 0 20 1.728 79.7 47.9 150.3 0 27 2.227 162.1 68.9 107.3 87.6 0 28 1.238 151.9 70.6 85.9 103.5 22.4 0 30 1.645 170.9 95.8 96.0 107.3 26.9 33.4 0 37 1.865 64.9 29.2 99.0 52.8 97.4 94.4 123.8 5 8 2.247 116.3 109.9 133.3 75.4 71.7 91.2 61.4 127.8 27 36 2.436 163.0 87.5 115.9 88.4 24.7 43.0 19.9 116.7 48.2 26 105. -0.0455 0.1116 0.9593 1.000 0.84 0 CL3 2.467 0 32 1.999 55.8 27 104. -0.1865 0.5039 1.1484 1.000 2.82 0 4 2.131 0 25 2.227 33.9 0 28 1.181 40.5 23.5 0 30 1.064 78.3 44.4 47.8 3 5 2.223 74.0 105.6 113.0 146.2 13 21 1.812 122.5 135.4 158.5 127.1 58.2 24 34 1.819 176.7 144.6 136.6 100.2 108.4 60.8 27 36 1.018 113.3 89.2 105.1 60.6 114.2 66.6 68.1 28 103. -0.1349 0.4533 1.0971 1.000 2.53 0 4 1.452 0 20 2.348 29.0 0 25 1.238 55.9 45.7 0 27 1.181 107.6 97.4 134.0 0 30 0.916 132.7 103.9 98.5 59.4 0 37 2.315 14.3 40.2 53.4 120.2 143.3 27 36 1.749 114.7 90.8 108.1 34.2 29.3 128.8 29 102. 0.1975 0.2623 0.8080 1.000 1.24 0 2 1.653 0 15 1.653 81.8 0 22 1.787 32.3 57.0 6 8 1.345 134.7 136.6 165.8 29 41 2.077 147.0 95.2 150.4 41.5 30 100. -0.1256 0.4399 1.1539 1.000 2.30 0 4 2.180 0 25 1.645 35.6 0 27 1.064 73.1 108.7 0 28 0.916 29.3 48.1 72.8 5 8 2.053 87.8 73.9 110.3 115.7 24 34 2.264 125.3 160.9 52.2 116.6 111.4 27 36 1.051 108.2 127.9 57.6 125.4 67.7 46.6 31 96. 0.0612 0.1874 0.5650 1.000 1.83 0 CL2 2.286 0 19 2.087 46.7 0 23 2.196 57.9 80.9 7 11 2.156 131.7 138.5 137.9 9 14 1.827 109.0 151.0 99.3 39.8 32 95. -0.0329 0.1799 1.0731 1.000 0.88 0 CL3 2.130 0 26 1.999 73.3 0 33 2.309 88.9 132.7 1 CL4 2.169 134.4 83.3 133.8 4 7 2.273 73.5 76.0 140.8 63.0 33 93. 0.0674 0.3270 1.1200 1.000 1.23 0 9 1.781 0 32 2.309 88.7 34 91. -0.3544 0.4231 0.7432 1.000 3.86 0 21 1.836 0 35 2.116 43.6 15 27 1.819 59.4 82.6 20 30 2.264 77.8 82.2 27.5 26 36 1.721 56.6 56.4 33.3 26.4 35 90. -0.2228 0.5212 0.8000 1.000 3.84 0 13 2.175 0 21 1.491 120.9 0 34 2.116 121.5 58.2 0 38 1.994 46.1 75.3 104.0 26 36 1.846 171.7 59.7 50.9 135.0 36 90. 0.6889 0.5412 0.7016 1.000 1.44 0 8 1.919 12 21 1.690 120.5 14 25 2.436 60.7 129.1 16 27 1.018 123.3 79.8 66.1 17 28 1.749 89.6 117.7 28.9 40.7 19 30 1.051 81.9 141.6 32.2 61.9 25.3 23 34 1.721 157.4 65.1 135.4 78.6 107.4 107.0 25 35 1.846 94.3 49.6 151.5 128.6 166.6 168.1 72.7 37 88. -0.2351 0.3988 0.9755 1.000 2.84 0 CL3 1.877 0 4 0.977 89.6 0 13 1.724 107.6 102.6 0 20 1.602 75.5 53.5 156.1 0 25 1.865 51.0 39.6 103.5 59.2 0 28 2.315 81.8 21.6 85.8 71.0 32.2 0 39 2.020 148.8 63.5 94.3 75.7 103.0 77.8 38 88. -0.0912 0.4240 0.8361 1.000 2.86 0 CL1 2.405 0 13 1.640 66.1 0 21 2.167 161.6 114.1 0 22 2.061 56.8 121.5 124.0 0 35 1.994 131.6 72.8 41.7 161.6 39 86. -0.3460 0.5124 1.0189 1.000 3.65 0 4 1.810 0 20 2.247 35.0 0 37 2.020 28.9 43.7 3 5 1.487 104.8 99.5 133.5 8 12 1.901 139.6 173.8 130.3 84.8 40 86. -0.3032 0.1057 0.5130 1.000 2.62 0 10 1.722 0 14 1.739 63.7 0 17 0.889 75.0 137.8 0 18 1.703 105.9 62.4 125.6 0 42 1.171 50.2 83.2 77.0 145.3 41 84. 0.6203 0.7515 0.7262 1.000 2.67 0 6 1.716 0 8 1.393 89.4 18 29 2.077 113.9 39.8 42 84. -0.3168 0.1092 0.4393 1.000 2.85 0 10 1.325 0 14 1.978 63.6 0 17 1.301 81.9 95.6 0 40 1.171 87.0 60.8 41.8 43 84. 0.2715 0.4924 0.8254 1.000 2.15 0 CL4 2.196 0 3 2.059 46.9 0 7 2.025 66.6 113.4 0 15 1.789 125.2 138.4 80.7 Atom Code x y z Height Symmetry transformation CL4 1 -0.0455 0.0213 1.1195 0.00 -0.5000+X 0.5000-Y 2.0000-Z 2 2 -0.4024 0.2050 1.1181 2.01 -0.5000+X 0.5000-Y 2.0000-Z 5 3 -0.3682 0.5578 1.1045 3.75 -0.5000-X 1.0000-Y 0.5000+Z 7 4 -0.2208 0.1057 1.0740 1.06 -0.5000+X 0.5000-Y 2.0000-Z 8 5 -0.2159 0.3113 1.1989 1.81 0.5000-X 1.0000-Y 0.5000+Z 8 6 0.2841 0.1887 0.8011 0.62 1.0000-X -0.5000+Y 1.5000-Z 11 7 0.2470 0.1987 0.5216 1.43 0.5000+X 0.5000-Y 1.0000-Z 12 8 -0.3697 0.6506 0.9791 4.52 -0.5000-X 1.0000-Y 0.5000+Z 14 9 0.1550 0.2640 0.4923 2.11 0.5000+X 0.5000-Y 1.0000-Z 20 10 0.8002 0.6515 0.5569 2.01 0.5000-X 1.0000-Y -0.5000+Z 20 11 0.1998 0.1515 0.9431 0.35 0.5000+X 0.5000-Y 2.0000-Z 21 12 0.8048 0.4587 0.7226 0.62 1.0000+X 0.0000+Y 0.0000+Z 21 13 -0.3048 0.5413 1.2226 3.20 -0.5000-X 1.0000-Y 0.5000+Z 25 14 0.6452 0.6374 0.5716 2.37 0.5000-X 1.0000-Y -0.5000+Z 27 15 -0.3135 0.4961 0.6484 4.33 -0.5000-X 1.0000-Y -0.5000+Z 27 16 0.6865 0.4961 0.6484 1.34 0.5000-X 1.0000-Y -0.5000+Z 28 17 0.6349 0.5467 0.5971 1.88 0.5000-X 1.0000-Y -0.5000+Z 29 18 0.8025 0.7623 0.6920 2.26 1.0000-X 0.5000+Y 1.5000-Z 30 19 0.6256 0.5601 0.6539 1.84 0.5000-X 1.0000-Y -0.5000+Z 30 20 -0.3744 0.5601 0.6539 4.83 -0.5000-X 1.0000-Y -0.5000+Z 31 21 -0.4388 0.3126 0.4350 4.27 -0.5000+X 0.5000-Y 1.0000-Z 32 22 0.4671 0.3201 0.9269 0.45 0.5000+X 0.5000-Y 2.0000-Z 34 23 0.6456 0.4231 0.7432 0.87 1.0000+X 0.0000+Y 0.0000+Z 34 24 -0.1456 0.5769 1.2432 2.85 -0.5000-X 1.0000-Y 0.5000+Z 35 25 0.7772 0.5212 0.8000 0.84 1.0000+X 0.0000+Y 0.0000+Z 36 26 -0.3111 0.5412 0.7016 4.43 -1.0000+X 0.0000+Y 0.0000+Z 36 27 -0.1889 0.4588 1.2016 2.48 0.5000-X 1.0000-Y 0.5000+Z 39 28 -0.1540 0.4876 0.5189 4.12 -0.5000-X 1.0000-Y -0.5000+Z 41 29 0.3797 0.2515 0.7738 0.71 1.0000-X -0.5000+Y 1.5000-Z Molecule 2 Atom Peak x y z SOF Height Distances and Angles 16 121. 0.2124 0.6007 0.6761 1.000 0.1 seconds elapsed time +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + M3301 finished at 15:20:12 Total elapsed time: 10.9 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++