************************************************************************************************************************ 2008src0842 in P-1 Tuesday, 15 July 2008 at 14:49:24 SIR92 runs on: 2008src0 Used commands & directives: %data Cell 9.550 10.319 11.103 104.436 107.828 104.170 Space P -1 Content C 42 H 38 N 2 O 10 S 2 Rhomax 0.250 Reflections 2008src0842.hkl Format (3i4,2f8.0) Fosquare %normal default %invariants default %phase default %fourier default %export shelx 2008src0842.res %end Files used in sir: Channel Name 1 card reader 2 line printer 30 direct access structure file 2008src0.bin 31 direct access scratch file 32 sequential scratch file 34 reflection input file 2008src0842.hkl 41 scattering factors file c:\wingx\files\form.dat ( Release : 92.11 ) 35 fourier peaks file 2008src0.ins 36 peaks file to be plotted 2008src0.plt 33 sequential scratch file Direct access structure file has been initialized 1++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ SIR92 : Data routine Release 93.02 2008src0842 in P-1 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Direct cell a = 9.550 b = 10.319 c = 11.103 alpha = 104.44 beta = 107.83 gamma = 104.17 s2 = s**2 = 0.003442 * h**2 + 0.002849 * k**2 + 0.002553 * l**2 + 0.002182 * h * k + 0.002318 * h * l + 0.001895 * k * l Crystal family : triclinic Space group (centrosymmetric) : P -1 Symmetry-operations 1 x , y , z 2 -x , -y , -z Seminvariant condition : g g g Unit cell contents and scattering factor constants f = sum ( a(i) * exp(-b(i)*s2) ) i=1,4 + c atom number in cell atomic number a(1) b(1) a(2) b(2) a(3) b(3) a(4) b(4) c H 38 1 0.490 20.659 0.262 7.740 0.197 49.552 0.050 2.202 0.001 C 42 6 2.310 20.844 1.020 10.207 1.589 0.569 0.865 51.651 0.216 N 2 7 12.213 0.006 3.132 9.893 2.013 28.997 1.166 0.583 -11.529 O 10 8 3.048 13.277 2.287 5.701 1.546 0.324 0.867 32.909 0.251 S 2 16 6.905 1.468 5.203 22.215 1.438 0.254 1.586 56.172 0.867 Number of atoms in asymmetric unit = 28.00 Equivalent number of equal atoms in primitive cell = 41 Volume per atom = 16.89 21248 input reflections 8451 rejected reflections with s**2 .gt. 0.250 1504 Fo(s) negative set to 0.0 1968 independent input reflections 0 systematically absent reflections rejected 10829 symmetry equivalent reflections rejected 9 10 11 maximum h,k,l values 0.2500 maximum s**2 = (sin(theta)/lambda)**2 4588 maximum super-index 6 reflections are not in input data 1++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ SIR92 : Normalization routine Release 93.02 2008src0842 in P-1 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -0.798 -0.736 -0.674 -0.611 -0.549 -0.487 -0.425 -0.362 -0.300 -0.238 -0.176 * * * * * * * * * * * *********************************************************************************************************** * * * * 0.021* * w ** * * w * * * w * * * w * * * w * 0.043* * w ** * * w * * * w * * * w * * * w * 0.065* * w ** * * w * * * w * * * w * * * w * 0.087* w * ** * w * * * w * * * w * * * w * * 0.109* w * ** * w * * * w * * * w * * * w * * 0.131* w * ** * w * * * w * * * w * * * w * * 0.154* w * ** * w * * * w * * * w * * * w * * 0.176* * w ** * * w * * * w * * * w ********************************** * * w * y = s**2 * 0.198* * w * x = ln / sigfsq * * * w * ( w ) = wilson * * * w * ( * ) = calc * * * w ********************************** * * w * intercept = -0.30020 * 0.220* * w * slope = -1.39808 * * *w * b(iso) = 0.69904 * * w * * u(iso) = 0.00885 * * w * * scale = 1.35013 * * w * * scale*f(obs.)**2 = f(abs.)**2 * 0.242* w * ********************************** * * * * *********************************************************************************************************** * * * * * * * * * * * ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ *** pseudotranslation section *** 2008src0842 in P-1 *** program searched for pseudo-translational symmetry *** *** no pseudo-translational symmetry has been found *** ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ *** final statistics section *** distribution of with sin(theta)/lambda sinth/lam 0.0500 0.1000 0.1500 0.2000 0.2500 0.3000 0.3500 0.4000 0.4500 0.5000 0.0000 1.0099 1.3350 0.9015 1.0087 1.0296 0.8753 0.9594 1.1356 0.9609 number 0 8 36 72 125 181 257 335 409 545 average values average numeric graphic all data acentric centric hypercentric a. c. h. mod(E) 0.789 0.886 0.798 0.718 * E**2 1.000 1.000 1.000 1.000 E**3 1.651 1.329 1.596 1.916 * E**4 3.268 2.000 3.000 4.500 * E**5 7.348 3.323 6.383 12.260 * E**6 18.057 6.000 15.000 37.500 * mod(E**2-1) 0.980 0.736 0.968 1.145 * (E**2-1)**2 2.268 1.000 2.000 3.500 * (E**2-1)**3 10.253 2.000 8.000 26.000 * (mod(E**2-1))**3 10.953 2.415 8.691 26.903 * n(z) cumulative probability distribution z all data acentric centric hypercentric a. c. h. 0.1 0.252 0.095 0.248 0.368 * 0.2 0.352 0.181 0.345 0.463 * 0.3 0.419 0.259 0.416 0.526 * 0.4 0.476 0.330 0.473 0.574 * 0.5 0.524 0.393 0.520 0.612 * 0.6 0.570 0.451 0.561 0.643 * 0.7 0.601 0.503 0.597 0.670 * 0.8 0.636 0.551 0.629 0.694 * 0.9 0.670 0.593 0.657 0.715 * 1.0 0.694 0.632 0.683 0.733 * 1.2 0.739 0.699 0.727 0.765 * 1.4 0.778 0.753 0.763 0.791 * 1.6 0.811 0.798 0.794 0.813 * 1.8 0.833 0.835 0.820 0.832 * 2.0 0.855 0.865 0.843 0.848 * 2.2 0.874 0.889 0.862 0.863 * 2.4 0.887 0.909 0.879 0.875 * 2.6 0.899 0.926 0.893 0.886 * 2.8 0.909 0.939 0.906 0.896 * 3.0 0.919 0.950 0.917 0.905 * 3.2 0.927 0.959 0.926 0.913 * 3.4 0.936 0.967 0.935 0.920 * 3.6 0.944 0.973 0.942 0.926 * 3.8 0.949 0.978 0.949 0.932 * 4.0 0.953 0.982 0.954 0.938 * distribution of E - number of E's .gt. limit E 0.7 0.8 0.9 1.0 1.1 1.2 1.3 1.4 1.5 1.6 1.7 1.8 1.9 2.0 2.1 2.2 2.3 2.4 2.5 no. 944 826 704 602 509 430 349 291 242 203 171 140 111 93 78 64 56 45 39 number and percentage of F's > param * sigma(F) number 1842 1772 1760 1760 1741 1714 1682 1664 1646 1625 percentage 94% 90% 89% 89% 88% 87% 85% 85% 84% 83% param 0.50 1.00 1.50 2.00 2.50 3.00 3.50 4.00 4.50 5.00 number and percentage of F's > limit number 196 392 588 784 980 1176 1372 1568 1764 1960 percentage 10% 20% 30% 40% 50% 60% 70% 80% 90% 100% limit 28.50 21.06 16.52 13.47 10.79 8.41 6.27 4.16 2.10 0.00 362 largest E-values to phase code h k l E fo/sig. code h k l E fo/sig. code h k l E fo/sig. code h k l E fo/sig. 1 4 -1 -6 3.306 >6 2 7 -1 -9 3.287 >6 3 6 -1 2 3.266 >6 4 7 -2 2 3.229 >6 5 4 -6 7 3.192 >6 6 0 4 5 3.126 >6 7 3 -3 2 3.061 >6 8 3 2 0 3.055 >6 9 1 -2 -5 3.036 >6 10 1 -3 -6 3.005 >6 11 4 -9 1 2.995 >6 12 5 -3 0 2.972 >6 13 8 -4 -5 2.965 >6 14 6 -6 5 2.916 >6 15 3 6 -3 2.903 >6 16 6 -7 3 2.902 >6 17 5 -8 3 2.895 >6 18 0 6 4 2.893 >6 19 4 7 -4 2.829 >6 20 6 -7 -2 2.828 >6 21 1 4 -6 2.813 >6 22 2 -7 8 2.811 >6 23 5 -1 5 2.762 >6 24 6 -7 0 2.736 >6 25 0 1 2 2.718 >6 26 2 8 -3 2.715 >6 27 0 9 0 2.711 >6 28 5 -1 -4 2.699 >6 29 3 -8 5 2.670 >6 30 1 7 1 2.640 >6 31 7 -2 3 2.626 >6 32 0 5 -3 2.610 >6 33 0 4 -3 2.600 >6 34 8 1 -1 2.596 >6 35 1 3 2 2.593 >6 36 5 -9 3 2.591 >6 37 3 -9 3 2.575 >6 38 3 -6 7 2.547 >6 39 2 4 -9 2.544 >6 40 5 -3 7 2.498 >6 41 0 3 6 2.481 >6 42 1 1 -3 2.473 >6 43 0 3 -5 2.471 >6 44 2 -1 -3 2.462 >6 45 1 -2 -8 2.459 >6 46 3 -9 1 2.385 >6 47 4 -7 -6 2.377 >6 48 6 2 -2 2.375 >6 49 6 -2 -7 2.374 >6 50 7 -3 -2 2.373 >6 51 1 2 -3 2.366 >6 52 8 0 0 2.360 >6 53 1 -7 -3 2.355 >6 54 7 -6 -2 2.334 >6 55 3 0 -3 2.326 >6 56 5 -2 4 2.324 >6 57 2 -2 -7 2.265 >6 58 1 3 4 2.263 >6 59 2 3 -6 2.261 >6 60 7 -1 -8 2.249 >6 61 3 3-10 2.212 >6 62 8 -1 0 2.212 >6 63 6 -9 1 2.212 >6 64 6 -4 4 2.211 >6 65 5 -5 1 2.198 >6 66 5 -1 -2 2.198 >6 67 7 -5 -5 2.197 >6 68 5 6 -7 2.197 >6 69 5 -9 1 2.185 >6 70 4 6 -6 2.154 >6 71 2 -5 0 2.152 >6 72 5 -6 3 2.130 >6 73 2 -2 -5 2.124 >6 74 2 5 -5 2.124 >6 75 5 -5 -3 2.121 >6 76 4 -7 4 2.113 >6 77 6 -7 -3 2.106 >6 78 6 2 -3 2.104 >6 79 7 -5 -6 2.096 >6 80 1 1 -2 2.088 >6 81 1 -8 -2 2.069 >6 82 1 -8 6 2.060 >6 83 3 5 -9 2.057 >6 84 6 -2 2 2.041 >6 85 8 2 -4 2.040 >6 86 3 2 1 2.033 >6 87 5 -6 7 2.030 >6 88 1 -7 -2 2.025 >6 89 0 9 -1 2.025 >6 90 5 7 -4 2.016 >6 91 1 7 0 2.011 >6 92 3 7 -4 2.005 >6 93 3 5 -5 2.004 >6 94 1 -4 3 1.996 >6 95 4 -7 6 1.995 >6 96 3-10 2 1.990 >6 97 4 -1 -1 1.986 >6 98 1 5 -9 1.979 >6 99 2 6-10 1.969 >6 100 3 -4 -8 1.961 >6 101 5 -1 -6 1.954 >6 102 4 4 -8 1.936 >6 103 3 -7 -3 1.935 >6 104 4 3 -1 1.935 >6 105 1 -5 -7 1.930 >6 106 2 -9 6 1.929 >6 107 1 2 -8 1.929 >6 108 3 -7 5 1.927 >6 109 4 -4 0 1.908 >6 110 9 -2 -3 1.907 >6 111 3 4 -8 1.906 >6 112 0 0 3 1.892 >6 113 4 3-10 1.891 >6 114 7 2 -8 1.886 >6 115 1 3 -8 1.885 >6 116 2 3 4 1.881 >6 117 0 2 -7 1.876 >6 118 0 4 6 1.874 >6 119 7 3 -4 1.862 >6 120 7 3 -3 1.860 >6 121 7 -3 -7 1.858 >6 122 0 1 5 1.857 >6 123 4 -5 -3 1.856 >6 124 7 1 -2 1.854 >6 125 4 1 1 1.854 >6 126 3 8 -1 1.845 >6 127 0 6 -1 1.838 >6 128 3 -2 -4 1.829 >6 129 2 -6 4 1.828 >6 130 5 -8 2 1.822 >6 131 3 0 -2 1.821 >6 132 1 2 2 1.820 >6 133 2 6 1 1.819 >6 134 7 -4 -4 1.819 >6 135 5 0 6 1.819 >6 136 1 1 0 1.818 >6 137 4 -8 2 1.816 >6 138 7 -6 -4 1.816 >6 139 8 -3 -1 1.814 >6 140 2 -1 -5 1.801 >6 141 7 -1 1 1.799 >6 142 3 -1 -5 1.790 >6 143 6 -5 4 1.789 >6 144 2 6 -9 1.782 >6 145 3 1 2 1.780 >6 146 2 -1 7 1.778 >6 147 8 0 -5 1.777 >6 148 5 -9 4 1.768 >6 149 8 1 -6 1.767 >6 150 2 -1 -1 1.765 >6 151 1 7 -6 1.760 >6 152 3 -9 -2 1.760 >6 153 2 3 6 1.756 >6 154 3 6 -8 1.751 >6 155 6 -3 0 1.749 >6 156 5 -7 1 1.748 >6 157 1 7 -3 1.747 >6 158 1 3 -1 1.742 >6 159 3 -1 8 1.737 >6 160 5 -7 6 1.734 >6 161 2 0 -2 1.726 >6 162 6 -4 -3 1.726 >6 163 1 -8 5 1.725 >6 164 4 -2 4 1.719 >6 165 1 -5 0 1.717 >6 166 6 -3 5 1.710 >6 167 4 5 -2 1.709 >6 168 6 0 -6 1.708 >6 169 5 -6 6 1.704 >6 170 4 1 6 1.703 >6 171 2 1 2 1.702 >6 172 0 6 -6 1.700 >6 173 2 -6 9 1.698 >6 174 1 0 -3 1.693 >6 175 5 -1 -5 1.687 >6 176 1 0 4 1.682 >6 177 4 4-10 1.681 >6 178 3 -4 -4 1.677 >6 179 6 -8 -2 1.676 >6 180 2 -1 -2 1.673 >6 181 0 1-10 1.669 >6 182 4 -8 4 1.668 >6 183 4 -7 5 1.665 >6 184 1 -4 -8 1.660 >6 185 1 -6 2 1.653 >6 186 2 5 -1 1.652 >6 187 7 -8 0 1.650 >6 188 6 6 -5 1.649 >6 189 6 -2 5 1.644 >6 190 1 5 5 1.638 >6 191 1 1-10 1.637 >6 192 3 3 6 1.635 >6 193 4 -1 -5 1.629 >6 194 4 0 1 1.627 >6 195 1 -4 10 1.625 >6 196 2 3 -8 1.625 >6 197 5 -7 4 1.621 >6 198 4 -4 3 1.619 >6 199 2 -1 6 1.616 >6 200 5 -1 6 1.610 >6 201 6 -1 4 1.610 >6 202 2 -3 -9 1.604 >6 203 1 -1 -4 1.603 >6 204 5 -2 2 1.594 >6 205 8 -7 1 1.585 >6 206 7 -2 -1 1.585 >6 207 2 -7 4 1.583 >6 208 4 0 6 1.582 >6 209 5 -4 -2 1.579 >6 210 8 -2 -5 1.575 >6 211 7 -7 2 1.575 >6 212 4 -3 5 1.575 >6 213 2 3 5 1.573 >6 214 3 -8 -4 1.571 >6 215 8 -3 -6 1.570 >6 216 5 5 -6 1.559 >6 217 0 8 1 1.557 >6 218 4 4 -4 1.554 >6 219 4 -5 5 1.554 >6 220 2 -6 3 1.552 >6 221 1 -6 3 1.551 >6 222 5 -2 -9 1.551 >6 223 1 -2 3 1.550 >6 224 0 3 4 1.548 >6 225 4 -6 -4 1.545 >6 226 2 7 0 1.540 >6 227 1 -4 -2 1.538 >6 228 6 -8 3 1.538 >6 229 3 -5 -1 1.535 >6 230 2 2 1 1.533 >6 231 1 8 -4 1.530 >6 232 0 8 2 1.527 >6 233 0 2 5 1.524 >6 234 7 0 0 1.522 >6 235 3 -4 0 1.521 >6 236 3 -6 3 1.514 >6 237 1 -4 6 1.513 >6 238 1 4 -5 1.510 >6 239 6 -3 -2 1.508 >6 240 4 5 3 1.502 >6 241 4 -8 5 1.502 >6 242 1 5 4 1.501 >6 243 6 4 0 1.496 >6 244 1 -4 -7 1.492 >6 245 2 -7 -2 1.492 >6 246 1 2 1 1.486 >6 247 7 -8 -1 1.486 >6 248 1 -6 0 1.485 >6 249 6 2 -7 1.482 >6 250 7 -7 -4 1.477 >6 251 2 -1 8 1.476 >6 252 2 8 -5 1.476 >6 253 1 -3 -5 1.473 >6 254 2 -4 -7 1.472 >6 255 4-10 2 1.467 >6 256 2 7 -5 1.466 >6 257 1 -2 9 1.465 >6 258 8 2 -5 1.464 >6 259 7 -4 -7 1.462 >6 260 4 -3 6 1.461 >6 261 0 1 -8 1.460 >6 262 1 -2 -4 1.458 >6 263 1 1 -1 1.457 >6 264 2 -1 -4 1.453 >6 265 1 -1 -2 1.452 >6 266 2 3 -7 1.450 >6 267 5 4-10 1.448 >6 268 0 3 -1 1.446 >6 269 4 0 -1 1.444 >6 270 0 9 -7 1.440 >6 271 4 -4 1 1.439 >6 272 6 -1 -1 1.437 >6 273 7 4 -5 1.435 >6 274 5 -5 0 1.432 >6 275 1 -3 4 1.432 >6 276 1 6 -1 1.432 >6 277 1 -4 2 1.431 >6 278 6 -5 -2 1.431 >6 279 7 -3 1 1.429 >6 280 0 3 7 1.427 >6 281 5 -6 -7 1.427 >6 282 1 -1 -3 1.425 >6 283 4 -1 -9 1.424 >6 284 0 2 2 1.422 >6 285 3 -7 0 1.421 >6 286 4 2-11 1.421 >6 287 4 1 -7 1.410 >6 288 2 -1 1 1.409 >6 289 1 -6 6 1.406 >6 290 4 -8 6 1.404 >6 291 0 4 -7 1.401 >6 292 6 1 -1 1.398 >6 293 3 4 -7 1.397 >6 294 8 -4 -3 1.397 >6 295 1 0 2 1.397 >6 296 2 7 -2 1.396 >6 297 6 0 2 1.394 >6 298 0 7 -1 1.393 >6 299 1 6-10 1.391 >6 300 3 -2 -5 1.391 >6 301 1 -1 -7 1.390 >6 302 6 1 1 1.389 >6 303 1 8 -1 1.389 >6 304 3 0 1 1.387 >6 305 4 -4 7 1.386 >6 306 4 1 -4 1.386 >6 307 3 3 -2 1.385 >6 308 7 -7 1 1.380 >6 309 0 7 -6 1.380 >6 310 3 1 4 1.380 >6 311 4 0 4 1.380 >6 312 5 1 -8 1.375 >6 313 6 -6 -1 1.375 >6 314 6 -9 2 1.370 >6 315 0 7 2 1.369 >6 316 3 -1 7 1.369 >6 317 7 -8 -2 1.366 >6 318 5 6 -1 1.366 >6 319 2 6 -3 1.364 >6 320 7 2 -3 1.364 >6 321 7 3 -2 1.363 >6 322 6 -3 -5 1.362 >6 323 5 3 3 1.362 >6 324 4 2 0 1.357 >6 325 6 3 -5 1.355 >6 326 7 -2 -5 1.353 >6 327 3 -4 -7 1.348 >6 328 9 -4 -5 1.345 >6 329 1 0 3 1.340 >6 330 1 2 7 1.338 >6 331 3 6 1 1.337 >6 332 7 -5 -7 1.331 >6 333 1 6 -6 1.330 >6 334 6 -5 1 1.325 >6 335 1 -3 -2 1.323 >6 336 8 -1 -3 1.322 >6 337 6 2 -4 1.322 >6 338 4 -6 3 1.320 >6 339 3 -3 -1 1.320 >6 340 2 6 2 1.319 >6 341 5 -3 -3 1.315 >6 342 1 2 3 1.315 >6 343 2 -6 1 1.315 >6 344 2 -7 -1 1.313 >6 345 1 0 9 1.311 >6 346 6 -3 1 1.307 >6 347 4 -2 0 1.305 >6 348 2 -6 6 1.304 >6 349 4 -4 -8 1.302 >6 350 6 2 0 1.299 >6 351 8 -1 -7 1.297 >6 352 4 5-10 1.295 >6 353 4 2 -5 1.293 >6 354 4 -8 -1 1.290 >6 355 3 -3 7 1.288 >6 356 4 -4 4 1.284 >6 357 6 -3 -6 1.283 >6 358 4 3 -5 1.283 >6 359 2 -2 3 1.282 >6 360 9 -4 -2 1.282 >6 361 1 4 6 1.281 >6 362 7 -5 -3 1.278 >6 121 smallest E-values for psi0 and negative quartets code h k l E fo/sig. code h k l E fo/sig. code h k l E fo/sig. code h k l E fo/sig. 1848 3 -3 -9 0.060 0.38 1849 5 -3 -4 0.059 0.61 1850 2 -2 1 0.059 4.99 1851 3 -1 -4 0.057 2.03 1852 2 1 -3 0.056 2.77 1853 6 -5 -6 0.056 0.24 1854 1 -3 2 0.056 0.88 1855 2 -7 -3 0.055 0.70 1856 0 4 1 0.054 0.92 1857 3 -3 3 0.052 1.05 1858 3 6-10 0.052 0.14 1859 2 1 -4 0.052 2.55 1860 1 8 1 0.051 0.08 1861 1 0 5 0.050 0.78 1862 4 -5 -5 0.050 1.08 1863 2 5-10 0.048 0.25 1864 4 5 0 0.048 0.39 1865 8 0 -3 0.047 0.50 1866 5 -4 4 0.047 0.46 1867 0 7 -2 0.046 0.52 1868 3 6 -5 0.045 0.41 1869 1 -4 -6 0.044 0.39 1870 2 -5 7 0.043 0.28 1871 2 -2 -9 0.040 0.31 1872 2 -9 4 0.040 0.20 1873 1 -8 8 0.034 0.20 1874 9 -3 -3 0.034 0.33 1875 3 -5 3 0.032 0.39 1876 0 6 0 0.027 0.30 1877 1 7 2 0.027 0.19 1878 0 2 -2 0.026 1.15 1879 8 -2 2 0.023 0.28 1880 9 -3 -4 0.022 0.26 1881 1 5 -2 0.022 0.17 1882 0 2 0 0.021 1.25 1883 4 -7 2 0.020 0.29 1884 2 3 -1 0.020 0.59 1885 7 1 0 0.017 0.11 1886 7 -5 0 0.000 0.00 1887 8 1 0 0.000 0.00 1888 2 6 0 0.000 0.00 1889 3 7 0 0.000 0.00 1890 3-10 1 0.000 0.00 1891 1 4 -1 0.000 0.00 1892 8 -3 1 0.000 0.00 1893 2 -5 1 0.000 0.00 1894 8 -6 1 0.000 0.00 1895 5 -3 -1 0.000 0.00 1896 6 -2 -1 0.000 0.00 1897 1 -7 -1 0.000 0.00 1898 5 -8 -1 0.000 0.00 1899 8 -6 -1 0.000 0.00 1900 5 5 1 0.000 0.00 1901 7 -8 2 0.000 0.00 1902 7 -1 2 0.000 0.00 1903 2 -2 2 0.000 0.00 1904 2 -3 -2 0.000 0.00 1905 9 -5 -2 0.000 0.00 1906 6 2 2 0.000 0.00 1907 6 3 2 0.000 0.00 1908 7 -6 3 0.000 0.00 1909 1-10 3 0.000 0.00 1910 4 7 -3 0.000 0.00 1911 8 1 -3 0.000 0.00 1912 3 1 3 0.000 0.00 1913 1 -4 -3 0.000 0.00 1914 3 8 -4 0.000 0.00 1915 2 -8 -3 0.000 0.00 1916 3 5 3 0.000 0.00 1917 4 -8 -3 0.000 0.00 1918 6 -6 4 0.000 0.00 1919 7 2 -4 0.000 0.00 1920 1 -5 4 0.000 0.00 1921 6 4 -4 0.000 0.00 1922 5 5 -4 0.000 0.00 1923 7 -2 4 0.000 0.00 1924 1 2 4 0.000 0.00 1925 6 -7 5 0.000 0.00 1926 2 -7 5 0.000 0.00 1927 2 6 4 0.000 0.00 1928 3 -6 -4 0.000 0.00 1929 6 5 -5 0.000 0.00 1930 4 -6 5 0.000 0.00 1931 2 -4 5 0.000 0.00 1932 7 3 -5 0.000 0.00 1933 3 2 5 0.000 0.00 1934 5 6 -6 0.000 0.00 1935 1 -6 -5 0.000 0.00 1936 1 -7 -5 0.000 0.00 1937 4 -6 6 0.000 0.00 1938 6 3 -6 0.000 0.00 1939 8 3 -6 0.000 0.00 1940 6 -2 -6 0.000 0.00 1941 4 -7 7 0.000 0.00 1942 1 2 6 0.000 0.00 1943 3 8 -7 0.000 0.00 1944 3 2 6 0.000 0.00 1945 2 -3 7 0.000 0.00 1946 7 3 -7 0.000 0.00 1947 8 0 -7 0.000 0.00 1948 6 3 -7 0.000 0.00 1949 7 4 -7 0.000 0.00 1950 2 5 -7 0.000 0.00 1951 1 1 7 0.000 0.00 1952 6 4 -8 0.000 0.00 1953 1 -1 8 0.000 0.00 1954 1 4 -8 0.000 0.00 1955 6 5 -8 0.000 0.00 1956 0 2 8 0.000 0.00 1957 1 7 -9 0.000 0.00 1958 7 -4 -8 0.000 0.00 1959 5 -3 -8 0.000 0.00 1960 8 -2 -8 0.000 0.00 1961 0 3 -9 0.000 0.00 1962 5 -2 -8 0.000 0.00 1963 5 0 -9 0.000 0.00 1964 4 1 -9 0.000 0.00 1965 3 1-10 0.000 0.00 1966 0 1 9 0.000 0.00 1967 6 0-10 0.000 0.00 1968 3 2-11 0.000 0.00 1++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ SIR92 : Invariants routine Release 93.02 2008src0842 in P-1 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Psi-zero relationships estimated among the 362 strongest and the 121 weakest reflections Negative quartets relationships estimated using 3277 psi-zero relationships Negative quartets statistic distribution of g - number of g's .gt. limit g 0.0 0.2 0.4 0.6 0.8 1.0 1.2 1.4 1.6 2.0 2.5 3.0 3.5 4.0 5.0 6.0 8.0 10.0 15.0 no. 750 750 750 446 140 59 23 6 3 0 0 0 0 0 0 0 0 0 0 Sigma2 relationships estimated among the 362 strongest reflections - (Emin = 1.28) Triplets statistic distribution of g - number of g's .gt. limit g 0.0 0.2 0.4 0.6 0.8 1.0 1.2 1.4 1.6 2.0 2.5 3.0 3.5 4.0 5.0 6.0 8.0 10.0 15.0 no. 3023 3023 2936 2809 2276 1842 1450 1154 913 550 238 118 58 19 4 0 0 0 0 4525 triplets have been strengthned by 50 free vectors using p-10 formula Psi-e relationships among the 362 strongest and the 181 following reflections centrosymmetric, g(min) for psi-e = 0.600 insufficient psi-e found - lower g value and try again Psi-e relationships among the 362 strongest and the 181 following reflections insufficient psi-e found - lower g value and try again Psi-e relationships among the 362 strongest and the 181 following reflections number of relationships calculated stored positive estimated triplets 2523 2523 negative estimated triplets 855 500 enantiomorph sensitive triplets - - psi-zero triplets 3277 3277 psi-e triplets 3302 3302 negative estimated quartets 2750 750 enantiomorph sensitive quartets - - 1++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ SIR92 : Phase routine Release 93.02 2008src0842 in P-1 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ *** converge / diverge section *** origin fixing reflexion(s) phase assigned code h k l E restriction phase 32 0 5 -3 2.61 0,180 360 8 3 2 0 3.05 0,180 360 7 3 -3 2 3.06 0,180 360 selected symbols phase code h k l E restriction 15 3 6 -3 2.90 0,180 69 5 -9 1 2.19 0,180 174 1 0 -3 1.69 0,180 37 3 -9 3 2.58 0,180 9 1 -2 -5 3.04 0,180 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ *** tangent formula section *** the total number of permutations is 32 the maximum number of sets stored will be 10 the number of equivalent sets rejected is 5 +++++++++++++ figures of merit ++++++++++++ mabs alcomb pscomb R(x,y) cphase cfom min 1.081 0.409 0.005 0.206 0.023 0.267 max 1.491 0.838 1.000 0.790 1.000 0.898 set (trial) mabs alcomb pscomb R(x,y) cphase cfom nundet 1 ( 21) 1.467 0.838 0.994 0.770 1.000 0.898 13 2 ( 28) 1.471 0.833 0.994 0.776 1.000 0.895 11 3 ( 22) 1.235 0.540 0.796 0.624 0.969 0.698 7 4 ( 6) 1.232 0.479 0.926 0.626 1.000 0.671 6 5 ( 11) 1.217 0.468 0.824 0.610 1.000 0.664 8 6 ( 4) 1.221 0.585 0.647 0.620 0.781 0.657 6 7 ( 27) 1.224 0.434 0.839 0.606 1.000 0.642 3 8 ( 13) 1.172 0.631 0.544 0.595 0.571 0.609 10 9 ( 29) 1.174 0.628 0.547 0.595 0.575 0.609 10 10 ( 20) 1.195 0.628 0.585 0.618 0.553 0.600 4 1++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ fourier routine Release 93.02 2008src0842 in P-1 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ *** fast fourier transform section *** +------------------------------------------------------------------+ i i F i g u r e s o f m e r i t i i Set no. i------------------------------------------------------i i i mabs i alcomb i R(x,y) i cphase i cfom i i-----------i i i i i i i 1 i 1.4668 i 0.8381 i 0.7695 i 1.0000 i 0.8978 i +------------------------------------------------------------------+ number of added psi-e reflections 181 +-----------------------------------------------+------------------+ i Space group symbol i P -1 i i Unit cell parameters a i 9.550 i i b i 10.319 i i c i 11.103 i i alpha i 104.436 i i beta i 107.828 i i gamma i 104.170 i i i i i Grid spacing (in angstrom) is approximately i 0.333 i i i i i Number of grid points in fourier map nx i 30 i i ny i 32 i i nz i 36 i i i i i Maximum indices value h i 9 i i k i 10 i i l i 11 i i i i i Number of independent reflections input i 543 i i i i i Number of reflections in one hemisphere i 543 i i i i i Scale i 4.434 i +-----------------------------------------------+------------------+ 1+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ *** E-map interpretation *** a number of atoms has to be found such that the sum of site occupancies ( occ. ) is equal to 28.000 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ fragment n. 1 ,fused rings could be found around peaks 4 7 10 12 17 18 19 --------------------- overall plot of the structure ------------------------- ------------ projection on l.s.q. plane ---- scale : 2.09 cms/a ------------ 30 40 * * 15 22 * *14 24 * * * * * 23 * 6 * * * 25 31 * 3 1 * * 37 * * * * * * 10 * * 16 * 21 18 * * * * * 4 * * * 17 32 * * 12 38 * 42* * * * 11 * * * 2 * * *39 * 8 19 27 *41 * * * 7 * * * * * 26 *13* 9 * 33 * * 34 * 5 35 * * * * 20 29 * 36 * 28 ---------------------------------------------------------------------------- fragment number 1 , 30 peaks included peak 1 2 3 4 5 6 7 8 9 10 11 12 13 linked to 14 7 18 10 9 21 2 11 5 4 4 2 9 18 12 22 11 20 9 7 16 8 17 21 29 19 13 23 19 18 33 26 27 ring * * * * * * * * peak 14 15 16 17 18 19 20 21 22 23 24 25 26 linked to 1 23 10 12 1 7 5 4 3 10 15 16 7 22 24 25 19 3 11 28 6 14 15 25 24 27 21 12 17 17 ring * * * * * * * * * * * * peak 27 28 29 33 linked to 12 20 5 5 26 ring * +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ *** Fourier recycling section *** 2008src0842 in P-1 1374 ( 70% of total ) reflections used with Fo > 6.27 Step cycle residual A 1 30.68% A 2 24.88% A 3 25.66% +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ *** Intermediate interpretation *** ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ fragment n. 1 ,fused rings could be found around peaks 8 9 12 14 15 16 27 interpretation finds a polimeric structure through bond(s) 30 30 --------------------- overall plot of the structure ------------------------- ------------ projection on l.s.q. plane ---- scale : 2.17 cms/a ------------ 32 37 31 * 38 * 22 * * 11 36 * * * * 10 35 19 * * 17 * 26 * 7 * * * * * * 20 * * 9 2 * * * * * * 24 1 8 * * * * * 16 * * * * * 14 * * 15 25 * * 33 * * * * * 5 * * 4 * 12 * * * * 18 27 39* * * 3 * * * 28 13 * * 6 * * 3421 * * 29 23 * * 30 ---------------------------------------------------------------------------- fragment number 1 , 29 peaks included peak 1 2 4 5 6 7 8 9 10 11 12 13 14 linked to 16 16 15 25 21 24 9 8 9 10 14 18 12 26 19 27 28 24 10 11 22 25 27 15 25 20 37 27 24 ring * * * * * * * * * * * peak 15 16 17 18 19 20 21 22 23 24 25 26 27 linked to 4 1 20 13 2 9 6 11 21 7 5 1 4 14 2 22 15 26 17 23 17 30 8 8 19 12 16 15 14 12 13 18 28 ring * * * * * * * * * * * * * peak 28 30 37 linked to 6 23 11 27 30' ring * * +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ *** Fourier recycling restarted *** In step B scale factor, atomic coordinates and isotropic thermal factors are refined via diagonal matrix. Step cycle residual B 4 19.77% B 5 14.80% B 6 16.61% +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ *** Final interpretation *** 2008src0842 in P-1 Assumed atomic parameters and limits for interatomic bonds and angles (interspecies and intraspecies) distances angles atomic user type radius minimum maximum minimum maximum number conditions S 1.020 1.40 2.45 85.00 145.00 16.000 O 0.730 1.11 2.16 85.00 145.00 8.000 N 0.750 1.13 2.18 85.00 145.00 7.000 C 0.770 1.15 2.20 85.00 145.00 6.000 Tentative of peak labelling in terms of atomic species group peaks possible species range of number included chemical species assigned bond angles 1 1 S S 85. - 145. 2 5 O O 85. - 145. 3 1 N N 85. - 145. 4 21 C C 85. - 145. range of bond distances used to build fragments group group 1 group 2 group 3 group 4 1 ( 1.7 - 2.5 ) ( 1.4 - 2.2 ) ( 1.4 - 2.2 ) ( 1.4 - 2.2 ) 2 ( 1.1 - 1.9 ) ( 1.1 - 1.9 ) ( 1.1 - 1.9 ) 3 ( 1.1 - 1.9 ) ( 1.2 - 1.9 ) 4 ( 1.2 - 1.9 ) ------------------------------------------------------------------------------ interpeak distances up to 2.45 1) 19( 1) 1.62 23( 1) 1.71 2) 20( 1) 1.63 23( 1) 1.65 3) 11( 1) 2.29 13( 1) 1.46 15( 1) 1.45 17( 1) 2.32 21( 1) 2.38 22( 1) 2.45 23( 1) 2.42 28( 1) 2.37 4) 6( 1) 2.29 9( 1) 2.38 15( 1) 2.35 22( 1) 1.36 25( 1) 1.46 5) 8( 1) 2.30 14( 1) 1.22 6) 4( 1) 2.29 15( 1) 2.45 22( 1) 1.22 7) 8( 1) 2.32 24( 1) 1.21 8) 5( 1) 2.30 7( 1) 2.32 10( 1) 1.42 11( 1) 2.41 14( 1) 1.41 16( 1) 2.44 17( 1) 2.40 18( 1) 2.37 24( 1) 1.40 9) 4( 1) 2.38 25( 1) 1.55 10) 8( 1) 1.42 12( 1) 2.39 16( 1) 1.39 18( 1) 1.35 26( 1) 2.38 11) 3( 1) 2.29 8( 1) 2.41 13( 1) 2.40 14( 1) 1.53 15( 1) 1.47 17( 1) 1.55 12) 10( 1) 2.39 16( 1) 1.37 26( 1) 2.40 27( 1) 1.37 13) 3( 1) 1.46 11( 1) 2.40 15( 1) 2.18 17( 1) 1.55 21( 1) 2.44 23( 1) 1.46 28( 1) 1.57 14) 5( 1) 1.22 8( 1) 1.41 11( 1) 1.53 17( 1) 2.43 24( 1) 2.32 15) 3( 1) 1.45 4( 1) 2.35 6( 1) 2.45 11( 1) 1.47 13( 1) 2.18 17( 1) 2.37 21( 1) 1.61 22( 1) 1.53 28( 1) 2.43 16) 8( 1) 2.44 10( 1) 1.39 12( 1) 1.37 18( 1) 2.39 27( 1) 2.37 17) 3( 1) 2.32 8( 1) 2.40 11( 1) 1.55 13( 1) 1.55 14( 1) 2.43 15( 1) 2.37 24( 1) 1.54 18) 8( 1) 2.37 10( 1) 1.35 16( 1) 2.39 26( 1) 1.41 27( 1) 2.42 19) 1( 1) 1.62 20( 1) 1.34 23( 1) 2.44 20) 2( 1) 1.63 19( 1) 1.34 23( 1) 2.40 21) 3( 1) 2.38 13( 1) 2.44 15( 1) 1.61 28( 1) 1.56 22) 3( 1) 2.45 4( 1) 1.36 6( 1) 1.22 15( 1) 1.53 25( 1) 2.36 23) 1( 1) 1.71 2( 1) 1.65 3( 1) 2.42 13( 1) 1.46 19( 1) 2.44 20( 1) 2.40 24) 7( 1) 1.21 8( 1) 1.40 14( 1) 2.32 17( 1) 1.54 25) 4( 1) 1.46 9( 1) 1.55 22( 1) 2.36 26) 10( 1) 2.38 12( 1) 2.40 18( 1) 1.41 27( 1) 1.40 27) 12( 1) 1.37 16( 1) 2.37 18( 1) 2.42 26( 1) 1.40 28) 3( 1) 2.37 13( 1) 1.57 15( 1) 2.43 21( 1) 1.56 accepted distances in this interpretation 1) 19( 1) 1.62 23( 1) 1.71 2) 20( 1) 1.63 23( 1) 1.65 3) 13( 1) 1.46 15( 1) 1.45 4) 22( 1) 1.36 25( 1) 1.46 5) 14( 1) 1.22 6) 22( 1) 1.22 7) 24( 1) 1.21 8) 10( 1) 1.42 14( 1) 1.41 24( 1) 1.40 9) 25( 1) 1.55 10) 8( 1) 1.42 16( 1) 1.39 18( 1) 1.35 11) 14( 1) 1.53 15( 1) 1.47 17( 1) 1.55 12) 16( 1) 1.37 27( 1) 1.37 13) 3( 1) 1.46 17( 1) 1.55 23( 1) 1.46 28( 1) 1.57 14) 5( 1) 1.22 8( 1) 1.41 11( 1) 1.53 15) 3( 1) 1.45 11( 1) 1.47 21( 1) 1.61 22( 1) 1.53 16) 10( 1) 1.39 12( 1) 1.37 17) 11( 1) 1.55 13( 1) 1.55 24( 1) 1.54 18) 10( 1) 1.35 26( 1) 1.41 19) 1( 1) 1.62 20( 1) 1.34 20) 2( 1) 1.63 19( 1) 1.34 21) 15( 1) 1.61 28( 1) 1.56 22) 4( 1) 1.36 6( 1) 1.22 15( 1) 1.53 23) 1( 1) 1.71 2( 1) 1.65 13( 1) 1.46 24) 7( 1) 1.21 8( 1) 1.40 17( 1) 1.54 25) 4( 1) 1.46 9( 1) 1.55 26) 18( 1) 1.41 27( 1) 1.40 27) 12( 1) 1.37 26( 1) 1.40 28) 13( 1) 1.57 21( 1) 1.56 bond angles in this interpretation ( 19( 1) - 1 - 23( 1)) 93.9 ( 20( 1) - 2 - 23( 1)) 94.3 ( 13( 1) - 3 - 15( 1)) 96.9 ( 22( 1) - 4 - 25( 1)) 114.4 ( 10( 1) - 8 - 14( 1)) 125.3 ( 10( 1) - 8 - 24( 1)) 123.3 ( 14( 1) - 8 - 24( 1)) 111.5 ( 8( 1) - 10 - 16( 1)) 120.3 ( 8( 1) - 10 - 18( 1)) 118.2 ( 16( 1) - 10 - 18( 1)) 121.6 ( 14( 1) - 11 - 15( 1)) 112.5 ( 14( 1) - 11 - 17( 1)) 104.1 ( 15( 1) - 11 - 17( 1)) 102.8 ( 16( 1) - 12 - 27( 1)) 120.1 ( 3( 1) - 13 - 17( 1)) 100.6 ( 3( 1) - 13 - 23( 1)) 111.8 ( 3( 1) - 13 - 28( 1)) 102.9 ( 17( 1) - 13 - 23( 1)) 116.5 ( 17( 1) - 13 - 28( 1)) 108.0 ( 23( 1) - 13 - 28( 1)) 115.3 ( 5( 1) - 14 - 8( 1)) 122.3 ( 5( 1) - 14 - 11( 1)) 127.4 ( 8( 1) - 14 - 11( 1)) 110.3 ( 3( 1) - 15 - 11( 1)) 103.3 ( 3( 1) - 15 - 21( 1)) 102.2 ( 3( 1) - 15 - 22( 1)) 110.1 ( 11( 1) - 15 - 21( 1)) 109.3 ( 11( 1) - 15 - 22( 1)) 117.7 ( 21( 1) - 15 - 22( 1)) 112.7 ( 10( 1) - 16 - 12( 1)) 119.6 ( 11( 1) - 17 - 13( 1)) 101.2 ( 11( 1) - 17 - 24( 1)) 105.0 ( 13( 1) - 17 - 24( 1)) 114.9 ( 10( 1) - 18 - 26( 1)) 119.4 ( 1( 1) - 19 - 20( 1)) 116.9 ( 2( 1) - 20 - 19( 1)) 118.6 ( 15( 1) - 21 - 28( 1)) 100.0 ( 4( 1) - 22 - 6( 1)) 126.0 ( 4( 1) - 22 - 15( 1)) 108.5 ( 6( 1) - 22 - 15( 1)) 125.3 ( 1( 1) - 23 - 2( 1)) 116.2 ( 1( 1) - 23 - 13( 1)) 121.5 ( 2( 1) - 23 - 13( 1)) 121.9 ( 7( 1) - 24 - 8( 1)) 125.1 ( 7( 1) - 24 - 17( 1)) 125.8 ( 8( 1) - 24 - 17( 1)) 109.1 ( 4( 1) - 25 - 9( 1)) 104.9 ( 18( 1) - 26 - 27( 1)) 118.8 ( 12( 1) - 27 - 26( 1)) 120.5 ( 13( 1) - 28 - 21( 1)) 102.6 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ fragment n. 1 ,fused rings could be found around peaks 8 10 11 13 15 17 23 --------------------- overall plot of the structure ------------------------- ------------ projection on l.s.q. plane ---- scale : 1.92 cms/a ------------ 20 19 2 1 23 7 28 13 24 17 3 16 12 21 8 15 10 11 27 14 18 26 22 6 5 4 25 9 --------------------- partial plot for fragment 1 ------------------------- ------------ projection on l.s.q. plane ---- scale : 1.92 cms/a ------------ 20 19 2 1 23 7 28 13 24 17 3 16 12 21 8 15 10 11 27 14 18 26 22 6 5 4 25 9 ---------------------------------------------------------------------------- fragment number 1 , 28 peaks included peak 1 2 3 4 5 6 7 8 9 10 11 12 13 linked to 19 20 13 22 14 22 24 10 25 8 14 16 3 23 23 15 25 14 16 15 27 17 24 18 17 23 28 ring * * * * * * * * peak 14 15 16 17 18 19 20 21 22 23 24 25 26 linked to 5 3 10 11 10 1 2 15 4 1 7 4 18 8 11 12 13 26 20 19 28 6 2 8 9 27 11 21 24 15 13 17 22 ring * * * * * * * * * * * peak 27 28 linked to 12 13 26 21 ring * * +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ *** Output section *** 2008src0842 in P-1 After 5 cycles final residual value = 14.80% Atom Height x y z B(iso) Frag S 1 1963 1.308 0.488 0.299 3.29 1 O 2 1411 1.075 0.275 0.323 0.10 1 O 3 1204 1.055 0.594 0.186 0.61 1 O 4 1145 0.803 0.785 0.070 0.93 1 O 5 1121 1.067 0.958 0.379 0.84 1 O 6 1108 1.048 0.803 0.072 1.07 1 N 7 1097 1.234 0.649 0.569 0.10 1 C 8 961 1.183 0.831 0.495 0.10 1 C 9 951 0.640 0.909 -0.017 2.66 1 C 10 919 1.323 0.944 0.589 0.41 1 C 11 880 0.933 0.699 0.310 0.37 1 C 12 867 1.603 1.039 0.699 0.61 1 C 13 860 1.007 0.494 0.251 0.61 1 C 14 856 1.062 0.844 0.394 0.58 1 C 15 838 0.924 0.645 0.171 0.46 1 C 16 837 1.468 0.928 0.609 0.69 1 C 17 810 0.993 0.594 0.373 0.53 1 C 18 797 1.311 1.066 0.657 0.85 1 C 19 788 1.360 0.367 0.351 1.60 1 C 20 767 1.250 0.268 0.362 1.64 1 C 21 761 0.776 0.500 0.085 1.05 1 C 22 752 0.935 0.751 0.095 0.50 1 C 23 751 1.119 0.420 0.284 0.73 1 C 24 747 1.151 0.690 0.492 1.12 1 C 25 706 0.803 0.894 0.008 1.44 1 C 26 704 1.449 1.181 0.749 1.47 1 C 27 688 1.594 1.166 0.766 0.87 1 C 28 674 0.838 0.396 0.147 1.19 1 Q 29 168 1.731 0.985 0.722 Q 30 153 0.533 0.844 0.037 Q 31 135 1.560 1.225 0.976 Q 32 133 1.450 1.070 0.644 Q 33 128 1.267 0.378 0.147 Q 34 127 0.998 1.061 0.448 ------------------------------------------------------------------------------------------------------------------------ SIR92 : Export routine Release 93.02 2008src0842 in P-1 Final R value using 34 atoms is 14.80% after 5 cycles. Atoms informations files produced: Format File Name SHELX-92 2008src0842.res MOLPLO 2008src0.plt