# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' 03302m in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 312.55 _exptl_crystal_F_000 1048.00 _reflns_d_resolution_high 0.7806 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 7.5550 _cell_length_b 14.9383 _cell_length_c 17.7628 _cell_angle_alpha 90.000 _cell_angle_beta 95.201 _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 1 0 0 20964.25 23286.42 544.50 o 2 0 0 55103.30 60854.65 1383.30 o 3 0 0 0.21 -0.44 50.28 o 4 0 0 6564.60 7271.10 260.17 o 5 0 0 1126.04 1063.91 81.42 o 6 0 0 1713.40 1626.88 102.77 o 7 0 0 1238.17 1445.88 143.26 o 9 0 0 70.59 -24.70 173.78 o 1 1 0 3508.48 3424.29 71.31 o 2 1 0 27941.69 32512.40 673.70 o 3 1 0 674.72 765.48 55.59 o 4 1 0 10418.22 9944.31 224.21 o 5 1 0 12394.22 11606.59 179.01 o 6 1 0 3530.53 3234.75 97.97 o 7 1 0 694.78 842.94 77.72 o 8 1 0 130.53 214.68 92.00 o 9 1 0 664.53 818.17 217.69 o 0 2 0 13289.33 14177.53 338.33 o 1 2 0 9932.92 9586.76 162.11 o 2 2 0 97688.93 109136.77 1661.08 o 3 2 0 688.27 811.61 77.28 o 4 2 0 653.53 733.25 42.11 o 5 2 0 1986.89 1862.92 56.84 o 6 2 0 5771.11 5283.47 101.58 o 7 2 0 1247.16 1547.51 120.52 o 8 2 0 50.97 60.87 90.62 o 9 2 0 209.10 372.04 181.68 o 1 3 0 22.66 17.90 22.33 o 2 3 0 29073.93 31140.79 355.61 o 3 3 0 6839.30 6988.78 104.49 o 4 3 0 139.41 215.55 38.25 o 5 3 0 385.47 415.67 39.21 o 6 3 0 1502.34 1429.83 81.70 o 7 3 0 1243.00 1352.74 201.65 o 8 3 0 146.96 195.75 96.49 o 9 3 0 133.61 109.84 112.18 o 0 4 0 19.37 -28.10 36.45 o 1 4 0 964.77 822.84 47.29 o 2 4 0 1373.67 1246.65 55.29 o 3 4 0 8812.28 8532.56 121.84 o 4 4 0 17548.20 18029.88 234.06 o 5 4 0 1100.74 1120.47 53.01 o 6 4 0 28.51 -41.45 41.45 o 7 4 0 58.94 96.20 68.28 o 8 4 0 93.58 54.28 92.23 o 9 4 0 20.77 -1.91 182.50 o 1 5 0 13432.36 14174.99 205.13 o 2 5 0 4605.02 4555.82 96.23 o 3 5 0 141.34 208.00 37.76 o 4 5 0 935.61 986.24 42.29 o 5 5 0 9.26 13.30 38.65 o 6 5 0 142.81 111.31 48.76 o 7 5 0 489.04 605.01 86.05 o 8 5 0 1650.54 2010.70 196.39 o 9 5 0 699.17 700.41 139.80 o 0 6 0 2880.00 2813.95 82.53 o 1 6 0 219.32 201.89 25.24 o 2 6 0 7402.07 8025.40 185.60 o 3 6 0 4905.93 4601.56 107.12 o 4 6 0 1471.45 1273.45 66.38 o 5 6 0 9.92 -39.66 40.27 o 6 6 0 248.08 240.68 77.82 o 7 6 0 319.17 281.26 152.19 o 8 6 0 241.34 125.92 104.43 o 9 6 0 86.30 168.50 129.50 o 1 7 0 417.65 300.86 49.97 o 2 7 0 1635.20 1567.84 92.21 o 3 7 0 897.03 968.29 59.02 o 4 7 0 1318.93 1239.97 77.85 o 5 7 0 3208.51 3264.41 94.94 o 6 7 0 29.82 -10.52 68.99 o 7 7 0 1833.53 1719.02 127.00 o 8 7 0 254.20 114.50 111.14 o 0 8 0 45.24 108.96 39.59 o 1 8 0 1792.37 1770.88 98.09 o 2 8 0 19.44 2.18 37.29 o 3 8 0 1092.19 1051.23 71.29 o 4 8 0 1022.90 1128.91 77.18 o 5 8 0 41.83 60.26 48.57 o 6 8 0 372.81 529.51 112.75 o 7 8 0 435.47 343.45 89.74 o 8 8 0 21.99 -100.17 100.17 o 1 9 0 422.81 412.71 40.61 o 2 9 0 116.49 104.38 51.38 o 3 9 0 166.35 133.37 51.39 o 4 9 0 717.52 918.31 133.55 o 5 9 0 209.82 197.12 62.20 o 6 9 0 581.67 436.04 81.98 o 7 9 0 636.40 462.70 133.28 o 8 9 0 1.77 -106.18 106.18 o 0 10 0 30.02 -16.97 45.23 o 1 10 0 898.60 1021.82 71.68 o 2 10 0 1002.65 907.09 87.17 o 3 10 0 2944.83 2788.13 105.39 o 4 10 0 320.87 360.74 69.29 o 5 10 0 47.75 -33.54 64.85 o 6 10 0 1.17 -0.47 73.41 o 7 10 0 440.16 333.63 100.43 o 8 10 0 4.16 4.18 110.04 o 1 11 0 3065.29 3078.05 131.88 o 2 11 0 4747.21 4648.93 132.80 o 3 11 0 155.84 100.88 62.64 o 4 11 0 19.23 92.29 65.30 o 5 11 0 185.36 166.90 73.89 o 6 11 0 4.19 -0.29 138.87 o 7 11 0 519.59 438.41 138.36 o 0 12 0 363.87 409.14 115.71 o 1 12 0 325.13 244.07 59.72 o 2 12 0 2191.71 2272.32 137.53 o 3 12 0 4879.60 5053.54 151.45 o 4 12 0 7554.30 7353.72 192.39 o 5 12 0 437.87 490.81 113.30 o 6 12 0 1087.23 1217.10 192.00 o 7 12 0 117.45 6.43 142.46 o 1 13 0 2464.17 2209.18 101.08 o 2 13 0 3906.82 3417.75 207.30 o 3 13 0 633.80 594.33 94.99 o 4 13 0 0.26 -38.80 72.03 o 5 13 0 85.75 184.83 127.90 o 6 13 0 7.07 -19.66 128.96 o 7 13 0 335.91 564.74 169.64 o 0 14 0 984.63 940.90 165.87 o 1 14 0 485.85 311.34 85.91 o 2 14 0 3114.04 2984.90 162.06 o 3 14 0 3589.05 3443.95 155.67 o 4 14 0 861.79 936.08 106.45 o 5 14 0 107.45 139.74 116.23 o 6 14 0 305.27 290.92 165.21 o 1 15 0 2.12 31.12 91.09 o 2 15 0 61.97 28.74 81.01 o 3 15 0 756.51 826.11 164.57 o 4 15 0 102.48 -34.50 89.24 o 5 15 0 446.61 431.40 140.39 o 0 16 0 3800.44 3313.08 254.46 o 1 16 0 2096.00 2183.22 176.47 o 2 16 0 1599.48 1706.36 162.33 o 3 16 0 214.23 207.66 98.15 o 4 16 0 3.94 -60.42 97.07 o 5 16 0 288.30 111.61 154.59 o 1 17 0 313.17 361.12 119.69 o 2 17 0 447.35 327.88 126.71 o 3 17 0 51.55 -105.40 118.69 o 4 17 0 1032.86 1102.48 264.12 o 0 18 0 5702.55 5100.81 339.10 o 1 18 0 2045.16 2494.98 204.85 o 2 18 0 6.23 51.21 125.82 o 3 18 0 25.62 58.01 134.85 o 1 19 0 463.37 371.93 214.12 o -9 1 1 227.11 490.16 189.26 o -8 1 1 956.75 1123.50 118.54 o -7 1 1 33.24 -12.23 48.74 o -6 1 1 2892.94 2772.13 102.46 o -5 1 1 509.59 197.23 83.38 o -3 1 1 639.10 580.50 73.99 o -1 1 1 135.12 109.60 14.94 o 0 1 1 2692.34 2881.79 56.90 o 1 1 1 4239.90 4381.00 52.37 o 2 1 1 1000.24 1009.19 31.07 o 3 1 1 1358.79 1364.57 47.02 o 4 1 1 4813.23 5131.99 94.58 o 5 1 1 2272.87 2130.44 67.92 o 6 1 1 1805.77 1798.50 80.15 o 7 1 1 2315.46 2222.36 117.83 o 8 1 1 21.05 59.26 92.34 o 9 1 1 6.36 -137.00 168.40 o -9 2 1 187.95 300.68 175.75 o -8 2 1 44.79 149.80 86.89 o -7 2 1 18.60 -60.69 60.69 o -6 2 1 78.51 34.49 42.83 o -5 2 1 1418.93 1331.12 138.76 o -4 2 1 3331.20 3119.61 99.70 o -3 2 1 9237.74 8913.09 163.90 o -2 2 1 8.63 21.96 21.62 o -1 2 1 2246.82 2422.93 49.38 o 0 2 1 29.03 27.61 12.87 o 1 2 1 936.48 1028.64 23.86 o 2 2 1 40005.52 44727.61 775.95 o 3 2 1 7808.96 8002.53 103.91 o 4 2 1 438.93 501.04 33.68 o 5 2 1 2091.34 2137.35 59.19 o 6 2 1 2241.71 2155.62 75.78 o 7 2 1 1323.88 1495.14 121.03 o 8 2 1 34.06 45.89 109.39 o 9 2 1 261.21 162.80 183.66 o -9 3 1 767.75 1070.93 139.79 o -8 3 1 118.83 116.53 94.48 o -7 3 1 198.30 123.77 95.26 o -6 3 1 13.32 15.49 48.59 o -5 3 1 4078.16 3828.82 134.09 o -4 3 1 6385.47 6530.45 167.85 o -3 3 1 4947.34 4644.63 98.22 o -2 3 1 3043.99 3108.88 70.72 o -1 3 1 100.45 112.91 16.25 o 0 3 1 8456.67 9675.98 141.43 o 1 3 1 26200.05 27359.19 357.02 o 2 3 1 30623.78 31706.07 356.58 o 3 3 1 215.71 209.56 22.35 o 4 3 1 3420.61 3493.78 67.21 o 5 3 1 368.09 405.05 72.32 o 6 3 1 352.04 414.38 66.33 o 7 3 1 1216.72 1675.73 172.24 o 8 3 1 2044.92 2107.74 132.75 o 9 3 1 491.76 579.18 124.01 o -9 4 1 813.63 1110.89 335.15 o -8 4 1 171.67 279.21 95.56 o -7 4 1 13.64 28.23 64.84 o -6 4 1 136.96 58.82 77.52 o -5 4 1 3644.14 3345.08 80.76 o -4 4 1 20665.48 21272.04 420.53 o -3 4 1 14168.82 14098.21 222.31 o -2 4 1 3486.84 3700.53 81.36 o -1 4 1 86.42 140.08 19.42 o 0 4 1 544.64 571.73 31.70 o 1 4 1 1285.85 1446.07 47.73 o 2 4 1 2007.27 2132.26 51.94 o 3 4 1 2774.44 2397.14 51.24 o 4 4 1 6015.15 5898.01 91.94 o 5 4 1 200.39 199.07 51.04 o 6 4 1 2799.55 2583.54 102.68 o 7 4 1 963.79 1398.26 124.54 o 8 4 1 182.39 169.94 97.82 o 9 4 1 4.36 -39.09 116.90 o -9 5 1 39.30 95.29 173.45 o -8 5 1 1249.40 1652.58 144.77 o -7 5 1 458.05 449.54 167.00 o -6 5 1 1996.75 2002.61 80.96 o -5 5 1 957.47 1013.69 72.17 o -4 5 1 357.26 358.74 34.20 o -3 5 1 326.23 332.84 75.94 o -2 5 1 1427.18 1503.66 72.37 o -1 5 1 7.21 22.70 19.82 o 0 5 1 9894.98 10405.06 189.50 o 1 5 1 8743.67 8565.11 144.14 o 2 5 1 12021.45 12765.55 173.18 o 3 5 1 10349.41 10637.02 174.64 o 4 5 1 5521.46 5451.72 93.52 o 5 5 1 864.51 853.19 89.38 o 6 5 1 214.67 174.75 62.91 o 7 5 1 1320.57 1559.74 134.50 o 8 5 1 1068.44 1302.50 140.62 o 9 5 1 54.77 14.19 116.12 o -9 6 1 7.60 -98.14 176.63 o -8 6 1 481.84 773.17 193.54 o -7 6 1 2140.08 1998.74 111.12 o -6 6 1 2847.61 2961.50 99.43 o -5 6 1 1374.45 1274.21 107.66 o -4 6 1 5015.71 5011.56 120.86 o -3 6 1 5597.81 5421.32 119.23 o -2 6 1 9302.97 9473.98 211.83 o -1 6 1 3024.60 2842.88 65.83 o 0 6 1 104.97 78.19 26.31 o 1 6 1 2873.36 2812.80 74.69 o 2 6 1 2270.42 2482.52 74.12 o 3 6 1 144.14 104.66 32.15 o 4 6 1 343.18 339.81 55.19 o 5 6 1 230.88 218.14 55.85 o 6 6 1 46.36 72.04 60.68 o 7 6 1 9.15 -9.82 82.03 o 8 6 1 205.82 158.26 170.81 o 9 6 1 695.82 1024.61 156.81 o -8 7 1 310.79 181.45 106.06 o -7 7 1 6.75 164.91 78.27 o -6 7 1 2239.33 2133.72 85.40 o -5 7 1 1488.39 1587.27 80.46 o -4 7 1 761.10 865.56 67.30 o -3 7 1 4213.55 4213.10 139.62 o -2 7 1 2034.25 1809.94 89.53 o -1 7 1 7937.02 7602.02 134.29 o 0 7 1 8767.82 9297.88 159.88 o 1 7 1 4341.35 4579.36 80.81 o 2 7 1 925.43 841.53 53.97 o 3 7 1 1605.77 1387.61 56.61 o 4 7 1 7286.95 7543.54 139.95 o 5 7 1 6155.89 6026.42 128.28 o 6 7 1 5483.76 5759.55 189.77 o 7 7 1 367.31 385.65 203.03 o 8 7 1 4.30 -65.45 107.92 o -8 8 1 2344.84 2349.41 344.21 o -7 8 1 1231.20 1713.87 119.87 o -6 8 1 5002.75 5156.30 130.46 o -5 8 1 2933.50 2872.39 91.14 o -4 8 1 15.65 -60.60 60.60 o -3 8 1 128.78 174.21 58.19 o -2 8 1 3342.84 3474.38 126.40 o -1 8 1 14308.05 14385.19 226.38 o 0 8 1 25479.26 26774.10 571.07 o 1 8 1 5359.61 5078.74 104.98 o 2 8 1 745.84 730.00 59.32 o 3 8 1 542.73 521.20 56.64 o 4 8 1 545.81 577.99 56.00 o 5 8 1 12.10 34.85 63.87 o 6 8 1 218.81 190.97 75.19 o 7 8 1 224.10 121.10 98.09 o 8 8 1 74.90 -10.20 108.06 o -8 9 1 29.95 4.74 110.75 o -7 9 1 210.22 72.34 84.80 o -6 9 1 81.56 82.95 68.93 o -5 9 1 1101.59 1319.81 133.16 o -4 9 1 1499.94 1480.24 106.84 o -3 9 1 3012.12 2877.95 127.41 o -2 9 1 25994.30 26253.57 834.31 o -1 9 1 10991.40 11147.91 191.97 o 0 9 1 46.02 -28.01 28.01 o 1 9 1 337.51 347.12 47.61 o 2 9 1 44.12 56.81 42.25 o 3 9 1 7607.49 7535.80 167.72 o 4 9 1 14085.21 14214.33 264.56 o 5 9 1 2415.79 2482.12 91.07 o 6 9 1 727.02 801.92 98.29 o 7 9 1 716.88 642.99 104.96 o 8 9 1 81.75 55.54 109.16 o -8 10 1 242.48 565.33 128.49 o -7 10 1 1997.49 2129.89 140.19 o -6 10 1 3390.81 3762.19 187.58 o -5 10 1 820.65 936.67 129.00 o -4 10 1 7.87 -54.70 54.70 o -3 10 1 200.22 249.82 74.86 o -2 10 1 6355.25 6591.53 194.65 o -1 10 1 7118.99 6832.53 121.39 o 0 10 1 10757.86 10445.05 161.52 o 1 10 1 1751.70 1725.98 79.04 o 2 10 1 765.78 760.75 66.88 o 3 10 1 2348.39 2274.97 96.26 o 4 10 1 245.84 187.89 62.35 o 5 10 1 109.30 129.52 68.90 o 6 10 1 249.07 88.49 79.57 o 7 10 1 6.21 -50.80 88.59 o 8 10 1 420.71 426.44 126.43 o -7 11 1 14.21 -11.73 128.87 o -6 11 1 157.24 31.49 112.14 o -5 11 1 248.79 221.44 121.97 o -4 11 1 871.50 912.85 90.00 o -3 11 1 301.25 250.88 63.69 o -2 11 1 2716.51 2862.19 106.72 o -1 11 1 2171.77 1799.81 136.49 o 0 11 1 33.22 -6.39 37.28 o 1 11 1 94.26 33.97 45.40 o 2 11 1 4783.78 4785.59 136.04 o 3 11 1 1634.63 1789.16 98.22 o 4 11 1 1512.48 1462.49 183.33 o 5 11 1 5499.13 5546.08 221.27 o 6 11 1 546.30 756.75 308.91 o 7 11 1 6.06 6.71 130.19 o -7 12 1 1091.75 1340.39 185.43 o -6 12 1 102.26 167.21 123.19 o -5 12 1 274.01 415.54 104.32 o -4 12 1 2705.86 2588.49 116.52 o -3 12 1 1638.27 1690.29 101.19 o -2 12 1 984.34 944.69 83.99 o -1 12 1 293.62 230.42 59.83 o 0 12 1 261.03 249.91 56.08 o 1 12 1 45.38 -37.79 49.57 o 2 12 1 2378.86 2115.56 98.78 o 3 12 1 238.99 201.23 65.27 o 4 12 1 10.38 -33.61 65.91 o 5 12 1 52.24 90.35 103.96 o 6 12 1 55.72 46.67 125.34 o 7 12 1 92.34 -6.09 152.43 o -7 13 1 12.58 -62.63 152.07 o -6 13 1 287.75 319.61 136.26 o -5 13 1 174.92 200.80 99.73 o -4 13 1 274.88 345.89 80.68 o -3 13 1 74.42 19.21 65.97 o -2 13 1 416.49 161.95 66.39 o -1 13 1 110.87 41.23 59.79 o 0 13 1 4585.74 4352.70 176.05 o 1 13 1 2453.56 2357.32 102.11 o 2 13 1 344.43 280.78 67.66 o 3 13 1 519.31 487.77 83.07 o 4 13 1 105.66 142.62 78.03 o 5 13 1 108.21 11.21 106.27 o 6 13 1 107.77 94.49 133.84 o -6 14 1 5.88 51.00 136.70 o -5 14 1 750.77 886.22 116.96 o -4 14 1 2197.15 2404.70 160.09 o -3 14 1 597.29 767.87 122.50 o -2 14 1 32.03 1.61 58.61 o -1 14 1 169.02 238.34 84.94 o 0 14 1 33.03 53.46 77.72 o 1 14 1 678.22 570.98 105.30 o 2 14 1 1250.00 1555.12 237.56 o 3 14 1 2921.01 3126.31 134.72 o 4 14 1 301.71 246.45 105.49 o 5 14 1 711.34 595.27 141.89 o 6 14 1 383.68 394.37 162.42 o -5 15 1 903.05 1067.16 146.84 o -4 15 1 172.72 74.96 87.47 o -3 15 1 568.38 520.83 93.53 o -2 15 1 703.05 738.48 120.43 o -1 15 1 281.71 216.11 96.22 o 0 15 1 268.79 321.74 97.16 o 1 15 1 2188.22 2053.82 146.26 o 2 15 1 1469.68 1603.93 162.14 o 3 15 1 11.89 144.43 79.44 o 4 15 1 779.63 966.99 113.74 o 5 15 1 544.16 337.79 137.58 o -5 16 1 97.89 -10.10 146.85 o -4 16 1 135.50 125.78 103.21 o -3 16 1 623.71 722.63 108.34 o -2 16 1 146.87 -35.22 102.05 o -1 16 1 1687.20 1458.36 153.15 o 0 16 1 1611.23 1633.53 157.23 o 1 16 1 23.29 29.10 98.14 o 2 16 1 671.37 565.09 125.43 o 3 16 1 473.63 533.32 111.57 o 4 16 1 202.15 61.13 100.02 o 5 16 1 64.07 -98.59 192.60 o -4 17 1 1.65 175.21 138.33 o -3 17 1 16.55 37.07 126.64 o -2 17 1 266.91 317.35 124.10 o -1 17 1 321.91 273.05 229.93 o 0 17 1 27.91 -27.60 104.81 o 1 17 1 21.18 -80.12 116.11 o 2 17 1 31.41 18.45 110.30 o 3 17 1 127.00 -92.52 126.07 o 4 17 1 358.89 343.78 149.46 o -3 18 1 631.59 813.20 168.61 o -2 18 1 60.14 187.34 128.86 o -1 18 1 24.91 14.82 167.36 o 0 18 1 9.62 7.40 120.06 o 1 18 1 11.72 2.31 120.56 o 2 18 1 150.26 93.42 139.14 o 3 18 1 119.32 203.52 142.02 o -1 19 1 7.15 0.43 138.08 o 0 19 1 221.41 300.71 151.42 o 1 19 1 1442.38 1629.75 191.25 o -9 0 2 550.45 1170.78 221.53 o -8 0 2 1231.59 1827.02 210.88 o -7 0 2 4392.05 3994.58 470.51 o -6 0 2 3934.70 3696.31 223.51 o -5 0 2 834.97 -58.40 85.30 o -4 0 2 4724.54 4939.32 217.36 o -3 0 2 1409.60 1660.93 113.95 o -2 0 2 4133.35 4442.36 165.21 o -1 0 2 8608.29 8728.73 237.34 o 0 0 2 1970.87 2104.48 85.24 o 1 0 2 6310.36 6984.59 174.99 o 2 0 2 1836.30 1616.91 57.58 o 3 0 2 24538.54 25401.23 657.46 o 4 0 2 3732.69 3182.10 152.97 o 5 0 2 1.11 16.77 46.31 o 6 0 2 169.04 119.44 82.99 o 7 0 2 5270.41 4758.41 217.69 o 8 0 2 1615.36 1989.50 228.12 o 9 0 2 525.72 777.33 228.34 o -8 1 2 971.88 1056.53 118.75 o -7 1 2 79.17 150.65 64.68 o -6 1 2 4.52 -72.23 72.23 o 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