FILEID SAINT V8.38A 4.00 11/04/19 09:30:12 lobo001 SITEID xray ? TITLE Integration of lobo001 CHEM C12 H10 O6 CELL 3.7404 9.8819 14.8011 89.9782 92.5336 90.0648 546.548 CELLSD 0.0003 0.0009 0.0012 0.0020 0.0021 0.0020 0.135 ORT1 9.4260769e-03 -8.9586034e-02 3.1453289e-02 ORT2 2.6499578e-01 9.5804092e-03 9.9464338e-03 ORT3 -3.6116567e-02 4.6076410e-02 5.9037294e-02 ZEROS 0.0000000 0.0083574 0.0888149 0.1006 0.2830 0.0182 SOURCE MO 0.71073 0.70930 0.71359 2.00000 50.00 30.00 LIMITS 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 MORPH block DNSMET ? CCOLOR colourless CSIZE 0.162 0.203 0.381 ? -166.920 ADPAR 261.0400 256.7700 5.0000 512 512 ADCOR 0.1571 0.1711 -0.0410 -0.1499 -0.1047 -0.9696 BRAVAIS Monoclinic(b-unique) P MOSAIC 0.42 1.04 SAINTD 0 0.0000 0.0000 0 0 0.00000 SAINOV 15691 12356 35.0498 0.996043 0 0 0 SAINOV 15691 12356 35.0498 0.996043 1 0 0 SAINOV 15691 12356 35.0498 0.996043 1 1 1 SAINGL 7616 2.4786 35.0115 0 0 0 SAINGL 7616 2.4786 35.0115 1 0 0 SAINGL 7616 2.4786 35.0115 1 1 1 SAINMC 0 0 0 0.0000 0.0000 1 1 1 FACE 1.00 -2.00 4.00 0.161 FACE 1.00 -3.00 0.00 0.138 FACE 0.00 -1.00 -5.00 0.045 FACE 0.00 1.00 5.00 0.115 FACE -1.00 4.00 5.00 0.120 FACE -1.00 3.00 0.00 0.118 FACE -2.00 5.00 -5.00 0.109 FACE 0.00 -1.00 -2.00 0.067 FACE 0.00 1.00 2.00 0.098 FACE 1.00 2.00 -2.00 0.114 FACE -1.00 -1.00 4.00 0.157 FACE -1.00 -2.00 2.00 0.154 FACE -2.00 -5.00 2.00 0.146 FACE 1.00 5.00 4.00 0.102 FACE 0.00 1.00 -1.00 0.070 FACE 0.00 -1.00 1.00 0.081 FACE 0.00 4.00 3.00 0.072 REF05 H 2 8 -4 30.000 317.750 0.000 54.762 200.21 388.56 39.07 26.45 -0.821520 0.567528 0.059013 0.000 0.000 0.000 0.000 REF05 2 2 -4 30.000 317.750 0.000 54.762 395.50 427.45 64.63 33.98 -0.277035 0.492553 -0.209623 0.000 0.000 0.000 0.000 REF05 CH 0 2 1 30.000 317.749 0.000 54.762 424.37 233.88 5286.78 304 -0.148242 0.029293 0.149818 0.000 0.000 0.000 0.000 REF05 ACH 0 10 0 30.000 316.847 0.000 54.762 176.02 197.65 535.28 96.91 -0.896345 0.094496 0.455212 0.000 0.000 0.000 0.000 REF05 ACH 0 8 1 30.000 317.217 0.000 54.762 240.16 202.09 927.56 127 -0.685250 0.086409 0.424514 0.000 0.000 0.000 0.000 REF05 AH 1 13 -5 30.000 316.750 0.000 54.762 33.53 297.00 5.08 9.57 -1.310775 0.338147 0.260438 0.000 0.000 0.000 0.000 REF05 ACH -1 10 1 30.000 316.693 0.000 54.762 185.28 111.79 74.21 36.03 -0.874278 -0.159585 0.553211 0.000 0.000 0.000 0.000 REF05 CH -1 2 2 30.000 317.039 0.000 54.762 445.46 146.52 6944.21 348 -0.126522 -0.225181 0.244620 0.000 0.000 0.000 0.000 REF05 ACH 1 11 -3 30.000 316.271 0.000 54.762 121.95 288.52 56.67 31.82 -1.069297 0.337419 0.287036 0.000 0.000 0.000 0.000 REF05 ACH 1 2 -1 30.000 316.928 0.000 54.762 407.54 324.75 17271 549 -0.200933 0.273843 -0.003802 0.000 0.000 0.000 0.000 REF05 AH 2 7 -4 30.000 316.250 0.000 54.762 232.08 393.48 331.40 76.36 -0.732497 0.556181 0.011640 0.000 0.000 0.000 0.000 REF05 AH 2 12 -8 30.000 316.250 0.000 54.762 31.65 418.87 26.08 21.65 -1.303709 0.562815 0.001120 0.000 0.000 0.000 0.000 REF05 AH -1 14 -3 30.000 315.750 0.000 54.762 11.00 102.49 4.79 9.30 -1.357234 -0.160496 0.499172 0.000 0.000 0.000 0.000 REF05 ACH -2 10 1 30.000 315.285 0.000 54.762 187.94 19.46 197.24 59.07 -0.884039 -0.424397 0.585981 0.000 0.000 0.000 0.000 REF05 AH -2 8 2 30.000 315.250 0.000 54.762 260.15 28.87 23.49 20.54 -0.674263 -0.432594 0.552848 0.000 0.000 0.000 0.000 REF05 AH -1 7 2 30.000 315.250 0.000 54.762 283.36 124.90 335.91 76.90 -0.574443 -0.177769 0.473207 0.000 0.000 0.000 0.000 REF05 ACH 0 7 1 30.000 315.716 0.000 54.762 270.60 207.77 597.37 102 -0.595771 0.077189 0.378974 0.000 0.000 0.000 0.000 REF05 ACH 1 7 -1 30.000 315.455 0.000 54.762 254.70 293.21 348.20 78.18 -0.648947 0.321103 0.224114 0.000 0.000 0.000 0.000 REF05 ACH 1 9 -2 30.000 315.065 0.000 54.762 191.40 290.59 209.76 60.66 -0.859250 0.331039 0.257433 0.000 0.000 0.000 0.000 REF05 AH 1 13 -6 30.000 314.750 0.000 54.762 26.18 306.01 34.51 24.84 -1.341763 0.328044 0.202712 0.000 0.000 0.000 0.000 REF05 AH 0 6 1 30.000 314.250 0.000 54.762 300.93 213.15 599.16 103 -0.506685 0.066633 0.331763 0.000 0.000 0.000 0.000 REF05 AH 1 6 -1 30.000 314.250 0.000 54.762 284.72 298.75 402.09 84.05 -0.559386 0.311695 0.178553 0.000 0.000 0.000 0.000 REF05 AH 1 12 -5 30.000 314.250 0.000 54.762 74.48 301.00 5.71 10.13 -1.219958 0.331423 0.220634 0.000 0.000 0.000 0.000 REF05 ACH 2 8 -5 30.000 314.284 0.000 54.762 197.25 397.43 165.73 54.11 -0.852810 0.554646 -0.002431 0.000 0.000 0.000 0.000 REF05 ACH 2 5 -4 30.000 314.647 0.000 54.762 294.07 406.09 93.08 40.39 -0.553586 0.537680 -0.078304 0.000 0.000 0.000 0.000 REF05 ACH -1 9 1 30.000 314.164 0.000 54.762 218.44 120.34 1007.14 133 -0.784779 -0.168495 0.506103 0.000 0.000 0.000 0.000 REF05 ACH 0 3 1 30.000 313.951 0.000 54.762 392.65 228.68 2852.00 223 -0.237816 0.038712 0.195230 0.000 0.000 0.000 0.000 REF05 ACH 1 3 -1 30.000 313.847 0.000 54.762 375.86 317.42 989.25 132 -0.290549 0.282984 0.041508 0.000 0.000 0.000 0.000 REF05 ACH -1 6 2 30.000 313.718 0.000 54.762 314.52 130.43 3912.57 261 -0.484814 -0.187217 0.427322 0.000 0.000 0.000 0.000 REF05 ACH 0 5 1 30.000 313.331 0.000 54.762 331.02 218.37 8456.51 384 -0.417283 0.057331 0.286313 0.000 0.000 0.000 0.000 REF05 ACH 1 5 -1 30.000 313.333 0.000 54.762 314.75 304.50 410.06 84.85 -0.469902 0.301707 0.132601 0.000 0.000 0.000 0.000 REF05 AH 0 11 -2 30.000 312.750 0.000 54.762 136.62 206.88 36.07 25.41 -1.048543 0.084882 0.383791 0.000 0.000 0.000 0.000 REF05 ACH 0 4 1 30.000 313.147 0.000 54.762 361.53 223.51 10285 424 -0.327148 0.048362 0.241328 0.000 0.000 0.000 0.000 REF05 ACH 1 4 -1 30.000 313.191 0.000 54.762 344.97 310.73 7181.67 354 -0.379780 0.292901 0.087738 0.000 0.000 0.000 0.000 REF05 CH -2 9 1 30.000 312.517 0.000 54.762 221.91 30.19 305.90 73.30 -0.794762 -0.433436 0.541518 0.000 0.000 0.000 0.000 REF05 CH -1 10 0 30.000 312.531 0.000 54.762 182.57 121.12 1705.44 173 -0.906201 -0.169204 0.492402 0.000 0.000 0.000 0.000 REF05 H -1 4 2 30.000 312.250 0.000 54.762 377.50 138.93 1278.19 150 -0.305515 -0.206609 0.338442 0.000 0.000 0.000 0.000 REF05 CH -1 3 2 30.000 312.501 0.000 54.762 410.72 143.29 2118.27 192 -0.216110 -0.215664 0.290129 0.000 0.000 0.000 0.000 REF05 CH 2 7 -5 30.000 312.702 0.000 54.762 228.69 402.70 1405.77 157 -0.763606 0.546650 -0.046828 0.000 0.000 0.000 0.000 REF05 CH 2 1 -5 30.000 313.260 0.000 54.762 427.27 456.79 1079.10 137 -0.225885 0.489708 -0.321008 0.000 0.000 0.000 0.000 REF05 H -1 2 0 30.000 317.750 90.000 54.762 384.78 277.85 3436.73 245 -0.186573 -0.245628 0.127240 0.000 0.000 0.000 0.000 REF05 H -1 3 -4 30.000 317.750 90.000 54.762 384.13 366.43 187.66 57.62 -0.393352 -0.272567 -0.061091 0.000 0.000 0.000 0.000 REF05 H -2 4 -4 30.000 317.750 90.000 54.762 293.05 375.42 853.76 122 -0.498478 -0.531195 0.020217 0.000 0.000 0.000 0.000 REF05 CH -1 -2 7 30.000 317.738 90.000 54.762 423.06 77.55 1186.89 144 0.387608 -0.212674 0.353194 0.000 0.000 0.000 0.000 REF05 CH -2 1 5 30.000 317.742 90.000 54.762 309.49 169.62 310.40 73.58 0.049744 -0.469216 0.413003 0.000 0.000 0.000 0.000 REF05 CH -2 2 3 30.000 317.637 90.000 54.762 303.12 220.26 2413.95 205 -0.102519 -0.479981 0.341254 0.000 0.000 0.000 0.000 REF05 ACH -3 2 4 30.000 316.925 90.000 54.762 225.89 198.25 2197.67 196 -0.079747 -0.734129 0.436327 0.000 0.000 0.000 0.000 REF05 AH -2 3 0 30.000 316.750 90.000 54.762 298.43 286.81 65.73 34.17 -0.285283 -0.500096 0.210681 0.000 0.000 0.000 0.000 REF05 ACH -3 4 -2 30.000 317.152 90.000 54.762 213.46 333.90 95.50 40.93 -0.447509 -0.776030 0.175140 0.000 0.000 0.000 0.000 REF05 ACH -4 3 1 30.000 316.369 90.000 54.762 138.04 261.71 90.77 40.11 -0.271746 -1.019393 0.341772 0.000 0.000 0.000 0.000 REF05 AH -1 3 -5 30.000 316.250 90.000 54.762 384.85 389.71 37.91 26.03 -0.434092 -0.285980 -0.119962 0.000 0.000 0.000 0.000 REF05 ACH -2 4 -5 30.000 316.865 90.000 54.762 293.54 396.41 580.87 101 -0.533111 -0.541583 -0.037268 0.000 0.000 0.000 0.000 REF05 AH -3 3 1 30.000 315.750 90.000 54.762 221.48 265.29 128.74 47.73 -0.263114 -0.754875 0.306017 0.000 0.000 0.000 0.000 REF05 ACH -3 4 -3 30.000 315.901 90.000 54.762 213.79 352.68 325.35 75.62 -0.478675 -0.785682 0.116801 0.000 0.000 0.000 0.000 REF05 ACH -4 4 -4 30.000 315.892 90.000 54.762 125.21 373.49 363.20 79.92 -0.519809 -1.060831 0.094706 0.000 0.000 0.000 0.000 REF05 ACH -2 4 -6 30.000 315.838 90.000 54.762 294.54 417.46 62.38 33.28 -0.563182 -0.551187 -0.096608 0.000 0.000 0.000 0.000 REF05 AH -2 0 6 30.000 314.750 90.000 54.762 317.92 135.25 185.06 57.16 0.170240 -0.468664 0.425726 0.000 0.000 0.000 0.000 REF05 AH -3 4 -4 30.000 314.750 90.000 54.762 213.79 372.03 33.24 24.39 -0.509022 -0.795292 0.057426 0.000 0.000 0.000 0.000 REF05 AH -4 4 -6 30.000 314.750 90.000 54.762 120.39 417.18 101.39 42.46 -0.582390 -1.079724 -0.023285 0.000 0.000 0.000 0.000 REF05 ACH -2 4 -8 30.000 315.028 90.000 54.762 295.02 464.23 1393.37 156 -0.627125 -0.571625 -0.213895 0.000 0.000 0.000 0.000 REF05 ACH -2 4 -9 30.000 315.061 90.000 54.762 295.38 489.95 507.12 94.27 -0.658348 -0.581441 -0.272676 0.000 0.000 0.000 0.000 REF05 ACH -1 1 2 30.000 314.635 90.000 54.762 392.96 227.05 81715 1194 -0.035601 -0.234973 0.199925 0.000 0.000 0.000 0.000 REF05 AH -2 2 2 30.000 314.250 90.000 54.762 305.58 238.12 64.40 33.85 -0.135269 -0.490223 0.283300 0.000 0.000 0.000 0.000 REF05 ACH -2 3 -1 30.000 314.279 90.000 54.762 300.32 304.84 405.38 84.40 -0.317225 -0.510335 0.151777 0.000 0.000 0.000 0.000 REF05 ACH -3 1 5 30.000 314.034 90.000 54.762 232.93 165.67 97.81 41.51 0.041019 -0.733380 0.448737 0.000 0.000 0.000 0.000 REF05 ACH -3 2 3 30.000 314.205 90.000 54.762 228.08 216.28 1873.19 181 -0.111332 -0.744143 0.377420 0.000 0.000 0.000 0.000 REF05 AH -3 3 0 30.000 313.750 90.000 54.762 222.84 282.86 16.85 17.41 -0.294051 -0.764423 0.247342 0.000 0.000 0.000 0.000 REF05 ACH -3 4 -5 30.000 313.984 90.000 54.762 212.67 392.68 889.94 125 -0.541932 -0.805821 -0.000854 0.000 0.000 0.000 0.000 REF05 ACH -1 3 -6 30.000 314.422 90.000 54.762 386.78 411.48 4335.10 275 -0.465849 -0.296485 -0.178494 0.000 0.000 0.000 0.000 REF05 AH -2 1 4 30.000 313.250 90.000 54.762 312.45 188.19 238.21 64.80 0.018549 -0.479135 0.353124 0.000 0.000 0.000 0.000 REF05 AH -4 2 2 30.000 313.250 90.000 54.762 145.05 229.50 17.20 17.58 -0.153272 -1.019645 0.355525 0.000 0.000 0.000 0.000 REF05 ACH -1 2 -1 30.000 313.277 90.000 54.762 387.75 296.45 10772 433 -0.219146 -0.255824 0.069420 0.000 0.000 0.000 0.000 REF05 ACH -3 4 -6 30.000 313.359 90.000 54.762 211.37 414.08 516.87 94.96 -0.573790 -0.815816 -0.059549 0.000 0.000 0.000 0.000 REF05 ACH -3 4 -7 30.000 312.779 90.000 54.762 209.95 436.04 93.25 40.70 -0.603210 -0.825512 -0.118911 0.000 0.000 0.000 0.000 REF05 AH -3 4 -9 30.000 312.750 90.000 54.762 205.12 486.16 22.27 20.01 -0.667929 -0.845778 -0.235691 0.000 0.000 0.000 0.000 REF05 H -4 -1 7 30.000 312.250 90.000 54.762 152.35 83.68 7.50 11.64 0.270890 -0.998811 0.516088 0.000 0.000 0.000 0.000 REF05 CH -2 -1 7 30.000 312.431 90.000 54.762 325.28 98.33 66.65 34.36 0.291277 -0.468651 0.437803 0.000 0.000 0.000 0.000 REF05 H -3 3 -1 30.000 312.250 90.000 54.762 222.96 301.33 22.39 20.03 -0.329481 -0.774261 0.190761 0.000 0.000 0.000 0.000 REF05 H -4 3 -2 30.000 312.250 90.000 54.762 136.85 317.44 18.35 18.10 -0.366003 -1.050834 0.166093 0.000 0.000 0.000 0.000 REF05 CH -1 3 -7 30.000 313.097 90.000 54.762 388.63 434.41 2106.21 192 -0.497477 -0.306526 -0.237261 0.000 0.000 0.000 0.000 REF05 CH -1 3 -8 30.000 312.406 90.000 54.762 390.41 459.01 782.66 117 -0.529744 -0.316731 -0.296219 0.000 0.000 0.000 0.000 REF05 CH -3 4 -8 30.000 312.674 90.000 54.762 207.42 460.48 631.13 105 -0.636237 -0.836386 -0.177534 0.000 0.000 0.000 0.000 REF05 CH -1 3 -9 30.000 312.351 90.000 54.762 392.56 485.38 391.59 82.95 -0.561871 -0.326907 -0.355071 0.000 0.000 0.000 0.000 REF05 H -3 -3 10 30.000 317.750 120.001 54.762 174.04 121.36 100.00 42.16 0.553001 -0.721065 0.560437 0.000 0.000 0.000 0.000 REF05 H -2 -1 7 30.000 317.750 120.001 54.762 282.51 173.99 27.18 22.05 0.291148 -0.467937 0.435825 0.000 0.000 0.000 0.000 REF05 H -4 -2 6 30.000 317.750 120.001 54.762 126.01 237.69 45.01 28.39 0.330194 -1.016537 0.406131 0.000 0.000 0.000 0.000 REF05 H -1 1 -3 30.000 317.750 120.001 54.762 432.72 352.88 294.65 71.99 -0.190488 -0.284349 -0.095081 0.000 0.000 0.000 0.000 REF05 CH -2 0 4 30.000 317.475 120.001 54.762 303.88 237.85 420.91 85.95 0.107498 -0.489045 0.307796 0.000 0.000 0.000 0.000 REF05 AH -2 1 -2 30.000 316.750 120.001 54.762 343.00 359.00 2.37 6.54 -0.169862 -0.541289 0.000089 0.000 0.000 0.000 0.000 REF05 CH -2 1 -7 30.000 317.302 120.001 54.762 378.85 473.94 92.56 40.24 -0.326781 -0.590415 -0.294694 0.000 0.000 0.000 0.000 REF05 ACH -1 -3 10 30.000 316.673 120.001 54.762 333.21 53.22 2480.37 208 0.572141 -0.192961 0.487952 0.000 0.000 0.000 0.000 REF05 CH -1 1 -4 30.000 317.234 120.001 54.762 441.09 375.15 2635.60 214 -0.223674 -0.295314 -0.153733 0.000 0.000 0.000 0.000 REF05 CH -1 1 -5 30.000 317.223 120.001 54.762 450.26 398.06 8179.81 378 -0.254793 -0.305153 -0.212806 0.000 0.000 0.000 0.000 REF05 ACH -1 0 3 30.000 315.928 120.001 54.762 387.16 226.99 6164.66 328 0.084924 -0.234871 0.212636 0.000 0.000 0.000 0.000 REF05 ACH -4 -2 5 30.000 316.102 120.001 54.762 132.42 256.37 117.55 45.45 0.298724 -1.026951 0.347926 0.000 0.000 0.000 0.000 REF05 AH -5 -3 2 30.000 315.750 120.001 54.762 41.34 339.20 67.40 34.70 0.284653 -1.330514 0.160799 0.000 0.000 0.000 0.000 REF05 ACH -2 1 -3 30.000 315.957 120.001 54.762 349.87 379.33 813.08 119 -0.201339 -0.549989 -0.058752 0.000 0.000 0.000 0.000 REF05 AH -4 -5 10 30.000 315.250 120.001 54.762 64.15 120.23 130.36 48.13 0.724193 -1.005218 0.504497 0.000 0.000 0.000 0.000 REF05 ACH -1 -1 6 30.000 315.799 120.001 54.762 365.42 160.70 3507.59 247 0.268143 -0.214228 0.343564 0.000 0.000 0.000 0.000 REF05 ACH -4 -3 7 30.000 315.542 120.001 54.762 111.15 207.85 517.68 95.27 0.451826 -1.016796 0.419466 0.000 0.000 0.000 0.000 REF05 ACH -3 -1 5 30.000 315.544 120.001 54.762 220.10 238.18 121.82 46.30 0.218470 -0.752367 0.356834 0.000 0.000 0.000 0.000 REF05 ACH -2 -3 10 30.000 315.245 120.001 54.762 252.90 91.35 243.23 65.13 0.563073 -0.457142 0.524482 0.000 0.000 0.000 0.000 REF05 ACH 0 -1 4 30.000 314.936 120.001 54.762 464.95 162.53 263.31 68.01 0.214490 0.030377 0.189833 0.000 0.000 0.000 0.000 REF05 ACH -2 1 -4 30.000 315.514 120.001 54.762 356.46 400.75 7272.61 356 -0.232701 -0.559877 -0.117605 0.000 0.000 0.000 0.000 REF05 ACH -2 1 -5 30.000 315.466 120.001 54.762 363.28 423.42 534.18 96.53 -0.263842 -0.569855 -0.176755 0.000 0.000 0.000 0.000 REF05 ACH -1 -2 8 30.000 314.809 120.001 54.762 349.64 109.93 7063.43 351 0.420160 -0.203583 0.415506 0.000 0.000 0.000 0.000 REF05 ACH -2 -1 6 30.000 314.748 120.001 54.762 289.01 192.19 496.16 93.01 0.259157 -0.479062 0.379924 0.000 0.000 0.000 0.000 REF05 ACH -2 -2 8 30.000 314.107 120.001 54.762 271.81 144.20 61.75 32.95 0.411136 -0.468738 0.452200 0.000 0.000 0.000 0.000 REF05 ACH -4 -4 8 30.000 313.881 120.001 54.762 94.04 176.87 216.69 61.80 0.572258 -1.015593 0.431290 0.000 0.000 0.000 0.000 REF05 AH -4 -1 -1 30.000 313.750 120.001 54.762 168.52 381.02 65.61 34.18 0.021878 -1.077142 0.039039 0.000 0.000 0.000 0.000 REF05 ACH -2 -4 11 30.000 313.557 120.001 54.762 238.31 55.61 784.57 117 0.684148 -0.456800 0.536735 0.000 0.000 0.000 0.000 REF05 ACH -4 -3 6 30.000 313.666 120.001 54.762 118.11 227.26 424.37 86.18 0.419941 -1.026775 0.360450 0.000 0.000 0.000 0.000 REF05 ACH -2 -5 12 30.000 312.847 120.001 54.762 221.28 15.08 725.36 113 0.805395 -0.456347 0.549772 0.000 0.000 0.000 0.000 REF05 CH -3 -5 11 30.000 312.594 120.001 54.762 145.82 72.36 368.68 80.40 0.764936 -0.731152 0.527032 0.000 0.000 0.000 0.000 REF05 H -3 -2 6 30.000 312.250 120.001 54.762 208.46 210.27 328.06 76.02 0.338186 -0.753501 0.372155 0.000 0.000 0.000 0.000 REF05 CH -2 0 2 30.000 312.372 120.001 54.762 317.32 273.58 889.02 125 0.044720 -0.509206 0.189890 0.000 0.000 0.000 0.000 REF05 CH -4 -1 -6 30.000 312.670 120.001 54.762 183.26 497.95 312.48 73.96 -0.134110 -1.127428 -0.255393 0.000 0.000 0.000 0.000