# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' P21, 3046 Friedel pairs' _shelx_refln_list_code 4 _shelx_F_calc_maximum 354.40 _exptl_crystal_F_000 992.00 _reflns_d_resolution_high 0.7696 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 7.5602 _cell_length_b 14.0125 _cell_length_c 13.5609 _cell_angle_alpha 90.000 _cell_angle_beta 95.172 _cell_angle_gamma 90.000 _shelx_F_squared_multiplier 1.000 loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 0 -18 0 397.08 399.24 106.61 o 1 -18 0 78.62 119.44 71.39 o 1 -17 0 814.51 838.77 80.26 o 2 -17 0 175.15 173.27 83.88 o 3 -17 0 85.85 91.63 83.79 o 0 -16 0 95.06 84.22 82.67 o 1 -16 0 545.15 487.85 68.89 o 2 -16 0 2695.35 2506.85 189.89 o 3 -16 0 220.23 237.68 91.37 o 4 -16 0 199.53 322.08 97.57 o 1 -15 0 4389.03 4107.58 184.12 o 2 -15 0 274.10 360.14 58.21 o 3 -15 0 4591.19 4308.67 269.72 o 4 -15 0 111.62 186.36 89.56 o 5 -15 0 1522.51 1682.46 149.33 o 0 -14 0 6032.41 4880.74 296.67 o 1 -14 0 566.82 480.53 57.70 o 2 -14 0 18193.54 17272.98 764.97 o 3 -14 0 1450.50 1439.01 136.67 o 4 -14 0 2109.95 2103.74 166.81 o 5 -14 0 802.25 948.49 130.12 o 6 -14 0 3719.58 4595.35 302.27 o 1 -13 0 2365.13 2059.65 106.10 o 2 -13 0 206.80 242.16 50.46 o 3 -13 0 3689.11 3716.61 165.26 o 4 -13 0 2487.11 2700.87 192.04 o 5 -13 0 22.47 98.95 87.32 o 6 -13 0 806.45 1233.19 152.51 o 0 -12 0 8491.93 6578.95 381.32 o 1 -12 0 299.43 187.65 42.20 o 2 -12 0 843.18 766.61 62.61 o 3 -12 0 1210.07 1246.11 81.47 o 4 -12 0 3221.55 3711.79 240.01 o 5 -12 0 82.21 196.17 86.12 o 6 -12 0 817.07 1137.08 145.02 o 7 -12 0 399.39 830.68 132.36 o 1 -11 0 2816.51 2223.61 105.49 o 2 -11 0 93.28 57.87 39.53 o 3 -11 0 3422.78 3310.75 145.80 o 4 -11 0 1882.48 2098.83 159.57 o 5 -11 0 373.38 514.72 90.59 o 6 -11 0 736.58 1190.30 144.07 o 7 -11 0 1019.35 1582.91 171.03 o 0 -10 0 14630.07 12157.66 680.75 o 1 -10 0 1285.44 1034.43 63.98 o 2 -10 0 8695.63 8125.43 326.73 o 3 -10 0 961.41 1004.20 68.55 o 4 -10 0 4880.25 5636.32 232.77 o 5 -10 0 205.04 275.83 72.60 o 6 -10 0 2069.34 2759.43 194.80 o 7 -10 0 65.93 99.21 103.43 o 8 -10 0 32.86 155.27 120.30 o 1 -9 0 14360.45 12291.83 486.21 o 2 -9 0 840.67 774.62 56.75 o 3 -9 0 6895.66 7053.71 284.79 o 4 -9 0 1186.46 1347.64 76.30 o 5 -9 0 8612.61 10928.44 623.22 o 6 -9 0 2806.52 3822.80 249.91 o 7 -9 0 850.98 1406.80 151.56 o 8 -9 0 1104.29 1573.43 185.67 o 0 -8 0 62529.59 54715.56 3016.92 o 1 -8 0 1353.64 1133.46 62.52 o 2 -8 0 19843.49 19587.36 769.02 o 3 -8 0 956.58 946.94 57.96 o 4 -8 0 16380.50 19234.37 756.02 o 5 -8 0 2071.85 2588.14 178.00 o 6 -8 0 2547.15 3045.85 369.27 o 7 -8 0 533.32 707.96 110.40 o 8 -8 0 1582.66 2014.01 108.16 o 1 -7 0 31784.75 29007.73 1134.58 o 2 -7 0 2906.88 2649.63 113.50 o 3 -7 0 15853.19 18487.91 1122.79 o 4 -7 0 4746.09 5743.71 361.43 o 5 -7 0 11335.36 12710.88 940.91 o 6 -7 0 11575.30 13237.31 995.25 o 7 -7 0 591.59 803.81 101.10 o 8 -7 0 2736.24 3328.57 176.88 o 9 -7 0 514.87 975.18 145.28 o 0 -6 0 6216.93 5292.03 299.94 o 1 -6 0 1644.54 1457.18 67.86 o 2 -6 0 88316.52 86836.66 2769.07 o 3 -6 0 2175.08 2675.55 203.58 o 4 -6 0 4255.11 4899.94 214.09 o 5 -6 0 2989.11 3291.72 103.43 o 6 -6 0 18960.41 22050.38 943.23 o 7 -6 0 1088.31 1504.28 82.76 o 8 -6 0 1243.66 1415.41 109.37 o 9 -6 0 383.21 709.00 125.30 o 1 -5 0 20995.09 20096.91 786.33 o 2 -5 0 895.53 875.46 36.00 o 3 -5 0 15181.98 17100.75 689.36 o 4 -5 0 1007.28 1165.84 45.56 o 5 -5 0 4693.51 5397.87 222.27 o 6 -5 0 1311.80 1452.78 70.70 o 7 -5 0 1349.46 1418.77 75.35 o 8 -5 0 566.09 754.81 75.95 o 9 -5 0 775.99 1302.77 173.52 o 0 -4 0 16199.77 16952.89 941.68 o 1 -4 0 1037.77 1139.75 52.96 o 2 -4 0 30234.46 29482.75 747.84 o 3 -4 0 65.12 53.48 13.61 o 4 -4 0 5036.79 6088.61 304.51 o 5 -4 0 986.43 1098.50 65.45 o 6 -4 0 2721.47 3036.81 144.93 o 7 -4 0 122.20 191.26 49.69 o 8 -4 0 470.15 575.34 67.43 o 9 -4 0 205.55 246.90 108.08 o 1 -3 0 31119.13 30336.59 972.86 o 2 -3 0 7987.35 8219.47 405.44 o 3 -3 0 15382.73 16218.74 847.56 o 4 -3 0 5697.69 5940.49 334.48 o 5 -3 0 4117.09 4466.00 210.04 o 6 -3 0 13190.98 13808.86 454.61 o 7 -3 0 2933.71 3190.79 119.01 o 8 -3 0 5297.67 5943.16 269.11 o 9 -3 0 396.41 531.68 115.31 o 0 -2 0 35707.40 37034.47 2053.53 o 1 -2 0 16.04 206.51 14.47 o 2 -2 0 6621.27 6109.19 308.56 o 3 -2 0 1422.36 1395.09 59.33 o 4 -2 0 20091.43 20873.60 717.09 o 5 -2 0 821.68 786.07 32.64 o 6 -2 0 3483.43 3428.04 121.08 o 7 -2 0 694.85 877.10 54.17 o 8 -2 0 1491.01 1492.14 90.59 o 9 -2 0 168.73 233.72 104.80 o 1 -1 0 26057.05 23810.34 1191.59 o 2 -1 0 1433.50 1565.68 42.02 o 3 -1 0 26681.01 26283.00 657.84 o 4 -1 0 6004.15 6476.56 187.48 o 5 -1 0 10118.40 10554.00 480.27 o 6 -1 0 5689.75 5814.58 195.57 o 7 -1 0 2773.45 2833.23 105.66 o 8 -1 0 2448.21 2392.14 86.72 o 9 -1 0 541.40 708.31 124.27 o 1 0 0 581.67 985.86 30.92 o 2 0 0 48718.26 47573.83 1342.81 o 3 0 0 4354.52 4315.21 167.41 o 4 0 0 123709.75 121608.67 3424.59 o 5 0 0 2703.72 2635.77 81.72 o 6 0 0 4569.47 4260.18 146.40 o 7 0 0 1871.20 1866.75 77.94 o 8 0 0 5960.88 5759.21 174.56 o 9 0 0 960.33 1021.00 134.26 o 1 1 0 27331.10 26279.13 995.85 o 2 1 0 1728.71 1813.96 73.37 o 3 1 0 25610.88 24894.12 697.80 o 4 1 0 6162.56 6449.78 333.36 o 5 1 0 9928.64 9760.78 321.47 o 6 1 0 5883.70 5723.99 193.42 o 7 1 0 2742.29 2784.66 87.49 o 8 1 0 2371.71 2233.77 82.41 o 9 1 0 528.05 639.50 109.88 o 0 2 0 34469.57 31954.38 2302.84 o 1 2 0 17.07 232.08 30.92 o 2 2 0 6274.68 6193.07 209.26 o 3 2 0 1455.34 1424.71 70.18 o 4 2 0 20221.86 20753.21 1076.71 o 5 2 0 870.17 765.32 40.30 o 6 2 0 3253.18 3163.92 93.01 o 7 2 0 748.84 785.47 42.20 o 8 2 0 1450.02 1359.61 63.04 o 9 2 0 183.68 296.15 105.66 o 1 3 0 31276.27 32790.65 1001.71 o 2 3 0 8070.09 8274.84 291.33 o 3 3 0 15569.98 15960.48 537.54 o 4 3 0 5459.61 5548.48 192.21 o 5 3 0 4006.58 4130.23 114.79 o 6 3 0 13503.70 13126.99 497.75 o 7 3 0 2794.61 2860.36 88.87 o 8 3 0 5326.58 5259.91 152.86 o 9 3 0 356.33 390.37 99.38 o 0 4 0 16099.02 16295.65 1176.52 o 1 4 0 993.25 1143.80 47.97 o 2 4 0 29879.37 28945.90 975.18 o 3 4 0 80.23 134.17 16.62 o 4 4 0 5390.40 6134.68 361.52 o 5 4 0 975.83 980.09 49.09 o 6 4 0 2778.40 2927.70 87.49 o 7 4 0 129.00 181.96 28.94 o 8 4 0 533.65 543.14 52.70 o 9 4 0 200.62 314.67 102.91 o 1 5 0 20275.70 19824.79 719.59 o 2 5 0 959.12 1017.29 42.37 o 3 5 0 14931.91 16183.78 587.23 o 4 5 0 1003.09 1033.48 65.28 o 5 5 0 4616.26 4763.53 168.10 o 6 5 0 1328.86 1345.23 79.83 o 7 5 0 1358.69 1377.17 57.01 o 8 5 0 522.48 618.49 40.91 o 0 6 0 6190.52 5304.60 389.25 o 1 6 0 1658.18 1563.44 91.46 o 2 6 0 88497.98 89428.41 3021.74 o 3 6 0 2309.95 2412.47 88.36 o 4 6 0 4072.54 4253.64 151.48 o 5 6 0 2948.93 3088.31 115.22 o 6 6 0 18188.85 18695.80 636.92 o 7 6 0 1115.94 1374.76 63.12 o 8 6 0 1200.47 1281.67 72.51 o 1 7 0 31947.59 30780.35 1563.70 o 2 7 0 2833.84 2831.08 130.21 o 3 7 0 16085.22 16825.87 575.69 o 4 7 0 4894.91 4793.33 170.77 o 5 7 0 11803.13 11948.92 410.86 o 6 7 0 11484.93 11324.75 485.01 o 7 7 0 666.07 770.23 113.85 o 8 7 0 2859.15 2734.71 146.40 o 9 7 0 467.47 715.37 141.58 o 0 8 0 61936.40 56781.58 4089.67 o 1 8 0 1409.27 1381.05 89.65 o 2 8 0 18959.17 19504.95 709.17 o 3 8 0 977.30 1071.29 62.09 o 4 8 0 16284.77 17662.92 753.61 o 5 8 0 2318.55 2448.55 129.69 o 6 8 0 2627.88 2710.43 176.02 o 7 8 0 633.33 726.74 84.48 o 8 8 0 1513.95 1520.90 81.04 o 1 9 0 14914.80 13838.05 708.48 o 2 9 0 871.38 910.25 52.44 o 3 9 0 6996.65 7298.03 328.79 o 4 9 0 1234.73 1787.86 194.45 o 5 9 0 8281.36 8292.15 504.90 o 6 9 0 2848.83 2949.57 177.14 o 7 9 0 789.32 921.70 141.75 o 8 9 0 1185.78 1283.14 99.72 o 0 10 0 14606.88 13358.64 969.76 o 1 10 0 1302.90 1247.40 91.54 o 2 10 0 8804.78 8475.15 317.86 o 3 10 0 901.31 1055.96 77.85 o 4 10 0 4972.59 5359.46 242.93 o 5 10 0 255.46 275.31 48.23 o 6 10 0 1925.26 1945.03 112.73 o 7 10 0 44.77 129.86 57.61 o 8 10 0 31.45 164.05 85.17 o 1 11 0 2424.14 2114.68 130.55 o 2 11 0 99.58 121.85 34.19 o 3 11 0 2979.97 2979.97 284.87 o 4 11 0 1877.02 1916.69 212.28 o 5 11 0 326.53 347.31 54.77 o 6 11 0 721.12 618.40 185.15 o 7 11 0 940.41 1097.21 98.26 o 0 12 0 8604.59 8054.99 598.94 o 1 12 0 290.66 370.04 40.99 o 2 12 0 992.14 986.55 66.48 o 3 12 0 1274.25 1336.18 250.94 o 4 12 0 3286.97 3983.66 190.23 o 5 12 0 84.10 154.06 59.08 o 6 12 0 856.16 898.19 88.18 o 7 12 0 458.52 637.43 78.62 o 1 13 0 2246.46 2328.24 103.51 o 2 13 0 211.35 274.37 58.04 o 3 13 0 3592.12 3956.45 501.89 o 4 13 0 2587.24 2465.34 374.52 o 5 13 0 16.39 24.28 67.34 o 6 13 0 817.98 955.03 209.18 o 0 14 0 6072.20 6360.56 486.64 o 1 14 0 548.24 631.49 56.41 o 2 14 0 18205.66 18236.54 1044.25 o 3 14 0 1556.06 1633.63 259.81 o 4 14 0 1932.29 1850.81 143.04 o 5 14 0 836.19 858.06 247.76 o 6 14 0 3610.95 3499.77 477.43 o 1 15 0 4209.95 4519.91 183.43 o 2 15 0 304.05 458.91 65.36 o 3 15 0 4694.19 5034.71 489.06 o 4 15 0 139.91 137.96 141.49 o 5 15 0 1543.74 1185.57 134.43 o 0 16 0 56.87 162.59 100.93 o 1 16 0 553.55 554.68 57.78 o 2 16 0 2775.56 2994.87 162.16 o 3 16 0 210.63 294.09 150.53 o 4 16 0 178.89 202.80 147.86 o 1 17 0 841.67 958.13 81.38 o 2 17 0 178.40 298.82 73.89 o 3 17 0 75.55 94.81 76.13 o 0 18 0 369.96 383.22 78.62 o 1 18 0 92.36 110.57 67.26 o -1 -18 1 311.38 357.56 118.32 o 0 -18 1 138.73 183.43 71.56 o 1 -18 1 644.44 716.06 84.39 o -3 -17 1 41.26 57.96 96.79 o -2 -17 1 51.58 51.93 98.60 o -1 -17 1 364.63 393.12 70.01 o 0 -17 1 112.00 99.38 65.53 o 1 -17 1 208.67 162.24 66.14 o 2 -17 1 10.49 -1.81 86.81 o 3 -17 1 829.05 826.63 114.71 o -4 -16 1 588.63 656.38 109.45 o -3 -16 1 107.85 149.15 94.04 o -2 -16 1 666.10 600.66 105.49 o -1 -16 1 957.59 840.84 106.18 o 0 -16 1 2264.70 2004.02 116.00 o 1 -16 1 591.74 597.05 70.79 o 2 -16 1 205.13 275.49 63.73 o 3 -16 1 407.80 370.90 93.44 o 4 -16 1 1060.04 1219.50 141.14 o -5 -15 1 258.21 253.70 88.18 o -4 -15 1 314.08 349.81 85.69 o -3 -15 1 1881.50 1625.79 149.84 o -2 -15 1 755.67 765.49 70.70 o -1 -15 1 8.67 -42.71 55.80 o 0 -15 1 65.77 34.27 55.46 o 1 -15 1 67.13 22.48 54.34 o 2 -15 1 221.59 230.02 58.56 o 3 -15 1 695.89 734.49 99.29 o 4 -15 1 598.16 770.83 98.86 o 5 -15 1 242.46 318.63 103.86 o -6 -14 1 335.31 501.28 111.95 o -5 -14 1 593.43 665.42 96.62 o -4 -14 1 1788.26 1698.91 151.56 o -3 -14 1 917.30 797.44 104.46 o -2 -14 1 225.21 187.91 51.58 o -1 -14 1 1316.67 977.42 77.94 o 0 -14 1 5135.21 4330.02 190.23 o 1 -14 1 550.85 519.80 59.08 o 2 -14 1 71.63 79.92 51.50 o 3 -14 1 489.58 621.50 64.85 o 4 -14 1 1299.55 1392.16 138.65 o 5 -14 1 529.05 737.67 113.67 o 6 -14 1 504.31 768.59 87.92 o -6 -13 1 467.43 617.02 111.26 o -5 -13 1 2569.38 2847.10 203.23 o -4 -13 1 450.76 535.64 92.75 o -3 -13 1 3632.81 3543.52 231.48 o -2 -13 1 41.14 57.61 44.35 o -1 -13 1 5197.75 4513.71 193.33 o 0 -13 1 2163.88 1757.55 96.28 o 1 -13 1 3201.92 2966.45 136.41 o 2 -13 1 875.50 836.54 76.30 o 3 -13 1 3134.78 3479.79 159.23 o 4 -13 1 1332.02 1544.84 143.47 o 5 -13 1 1222.57 1552.25 154.75 o 6 -13 1 672.99 1023.58 136.58 o -7 -12 1 328.42 584.30 119.70 o -6 -12 1 269.22 451.51 103.08 o -5 -12 1 1113.84 1251.01 122.37 o -4 -12 1 11356.98 11372.28 649.06 o -3 -12 1 441.36 406.13 50.64 o -2 -12 1 108.08 45.90 42.37 o -1 -12 1 1198.25 1030.81 67.95 o 0 -12 1 29706.19 24842.27 976.30 o 1 -12 1 1267.57 1037.70 72.68 o 2 -12 1 844.33 725.01 63.64 o 3 -12 1 1714.81 1866.40 102.13 o 4 -12 1 9966.01 11616.51 662.92 o 5 -12 1 1302.76 1787.61 159.40 o 6 -12 1 393.18 621.76 117.29 o 7 -12 1 621.07 961.06 97.23 o -7 -11 1 180.71 407.42 109.28 o -6 -11 1 1749.48 2318.08 181.71 o -5 -11 1 1754.61 2062.75 154.75 o -4 -11 1 2772.64 2959.91 200.05 o -3 -11 1 855.41 801.31 66.22 o -2 -11 1 1408.00 1218.12 72.25 o -1 -11 1 1862.02 1517.63 81.12 o 0 -11 1 288.52 252.06 39.27 o 1 -11 1 1167.33 981.56 67.60 o 2 -11 1 1308.28 1230.86 76.13 o 3 -11 1 1829.02 2049.06 101.70 o 4 -11 1 813.71 1094.63 84.05 o 5 -11 1 1076.99 1481.46 145.62 o 6 -11 1 3037.18 4341.82 286.68 o 7 -11 1 837.65 1205.54 164.74 o -8 -10 1 771.23 1197.62 150.70 o -7 -10 1 68.41 203.75 102.13 o -6 -10 1 500.18 721.31 100.24 o -5 -10 1 50.74 140.97 76.30 o -4 -10 1 2016.99 2105.89 156.90 o -3 -10 1 714.77 672.05 57.01 o -2 -10 1 3.05 -49.43 32.98 o -1 -10 1 983.24 760.41 56.41 o 0 -10 1 691.68 568.97 47.62 o 1 -10 1 1364.18 1227.07 52.96 o 2 -10 1 290.88 298.74 41.42 o 3 -10 1 1940.60 2163.59 105.66 o 4 -10 1 425.30 568.97 53.22 o 5 -10 1 727.29 875.98 119.96 o 6 -10 1 1331.76 1794.15 165.60 o 7 -10 1 319.94 523.93 116.52 o 8 -10 1 620.82 945.04 98.43 o -8 -9 1 5666.99 7412.47 681.01 o -7 -9 1 582.31 890.27 114.71 o -6 -9 1 445.72 604.11 92.06 o -5 -9 1 15.71 87.67 70.79 o -4 -9 1 7752.48 8495.56 486.99 o -3 -9 1 2870.49 2663.67 118.07 o -2 -9 1 963.42 895.70 58.47 o -1 -9 1 524.82 453.66 36.51 o 0 -9 1 1011.64 910.16 57.70 o 1 -9 1 1216.14 1056.65 47.02 o 2 -9 1 2110.88 2221.89 80.61 o 3 -9 1 4176.42 4690.25 194.54 o 4 -9 1 1152.22 1298.55 75.44 o 5 -9 1 2112.67 2647.05 188.94 o 6 -9 1 4089.87 5507.66 334.30 o 7 -9 1 1091.78 1542.35 164.57 o 8 -9 1 862.66 1204.17 110.14 o -8 -8 1 669.31 963.04 81.55 o -7 -8 1 1161.40 1460.02 168.19 o -6 -8 1 614.58 772.12 60.28 o -5 -8 1 1042.75 1071.03 106.96 o -4 -8 1 10622.73 11739.48 464.77 o -3 -8 1 2089.40 2026.23 93.26 o -2 -8 1 5716.34 5190.24 211.42 o -1 -8 1 2891.79 2686.14 115.40 o 0 -8 1 30890.10 27188.95 1063.19 o 1 -8 1 1634.92 1690.98 63.21 o 2 -8 1 7090.62 7259.36 236.22 o 3 -8 1 4851.75 5664.74 186.70 o 4 -8 1 10431.74 12231.38 394.67 o 5 -8 1 1067.07 1347.55 152.94 o 6 -8 1 1420.12 2059.73 164.57 o 7 -8 1 907.70 1194.69 143.81 o 8 -8 1 1345.71 1727.84 177.31 o -9 -7 1 281.94 287.03 89.65 o -8 -7 1 66.17 158.37 55.11 o -7 -7 1 2512.47 3243.58 219.94 o -6 -7 1 3310.39 3807.73 349.37 o -5 -7 1 1307.11 1478.79 130.21 o -4 -7 1 82.90 118.15 20.07 o -3 -7 1 9466.68 9312.81 370.04 o -2 -7 1 1074.04 958.91 54.17 o -1 -7 1 1180.45 942.54 52.19 o 0 -7 1 463.06 380.46 32.29 o 1 -7 1 2555.17 2436.67 84.48 o 2 -7 1 3557.58 3418.48 115.40 o 3 -7 1 1571.85 1659.12 70.01 o 4 -7 1 201.93 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