# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' znhmp in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 189.16 _exptl_crystal_F_000 688.00 _reflns_d_resolution_high 0.8419 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 8.7290 _cell_length_b 9.2670 _cell_length_c 16.9420 _cell_angle_alpha 90.000 _cell_angle_beta 99.520 _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 3111.08 2905.53 68.08 o 2 0 0 24690.33 31582.03 354.67 o 3 0 0 1553.63 1776.09 109.16 o 4 0 0 616.09 526.86 90.52 o 5 0 0 3811.00 4001.20 179.97 o 6 0 0 382.36 509.97 98.95 o 7 0 0 4361.65 4878.73 233.72 o 8 0 0 1077.70 867.60 152.03 o 9 0 0 764.17 827.69 150.09 o 10 0 0 2356.26 2132.66 205.74 o 1 1 0 13753.82 15501.68 222.15 o 2 1 0 7153.00 7335.12 198.32 o 3 1 0 1690.33 2011.26 113.85 o 4 1 0 46.75 -72.31 72.31 o 5 1 0 6095.37 6843.15 234.50 o 6 1 0 3337.30 3398.40 203.78 o 7 1 0 1765.97 2109.87 176.52 o 8 1 0 5.83 29.30 87.07 o 9 1 0 1284.30 1000.84 157.67 o 10 1 0 877.30 876.20 152.89 o 0 2 0 1849.96 2135.52 97.94 o 1 2 0 13928.28 17452.71 252.99 o 2 2 0 43.70 21.78 71.98 o 3 2 0 2361.79 2727.61 145.54 o 4 2 0 4274.88 4509.37 201.09 o 5 2 0 2260.22 2082.61 155.03 o 6 2 0 1696.77 1488.58 166.94 o 7 2 0 689.70 646.86 128.21 o 8 2 0 99.67 54.05 104.06 o 9 2 0 58.92 -41.42 120.82 o 10 2 0 84.81 0.00 121.73 o 1 3 0 483.88 399.12 78.34 o 2 3 0 9.22 8.43 25.56 o 3 3 0 23.48 41.28 71.12 o 4 3 0 1072.97 1192.01 122.15 o 5 3 0 3676.63 3579.67 218.44 o 6 3 0 338.15 484.97 119.40 o 7 3 0 372.22 566.64 127.80 o 8 3 0 149.19 -41.40 139.27 o 9 3 0 93.74 8.54 129.11 o 0 4 0 4349.84 4422.24 159.98 o 1 4 0 1280.15 1349.76 108.15 o 2 4 0 125.92 242.12 72.52 o 3 4 0 1805.07 1763.20 136.60 o 4 4 0 634.43 716.73 103.34 o 5 4 0 16.24 0.00 101.45 o 6 4 0 1.38 99.79 108.11 o 7 4 0 237.40 437.90 102.55 o 8 4 0 232.22 53.71 131.27 o 9 4 0 0.10 162.78 78.33 o 1 5 0 3884.16 3787.62 177.02 o 2 5 0 1979.66 2080.25 150.33 o 3 5 0 119.68 95.61 37.23 o 4 5 0 747.57 935.14 133.25 o 5 5 0 1318.58 1308.52 160.56 o 6 5 0 109.24 154.40 57.24 o 7 5 0 662.06 672.08 178.46 o 8 5 0 431.95 393.81 64.41 o 9 5 0 3.42 94.93 120.31 o 0 6 0 4415.18 4165.76 212.85 o 1 6 0 1242.78 1330.76 134.20 o 2 6 0 5120.92 5384.03 234.84 o 3 6 0 53.70 94.39 95.70 o 4 6 0 244.45 254.87 54.99 o 5 6 0 109.57 54.33 55.76 o 6 6 0 551.06 511.80 80.13 o 7 6 0 156.33 134.74 148.11 o 8 6 0 559.26 534.40 140.68 o 1 7 0 1021.61 1162.92 145.70 o 2 7 0 474.21 354.93 124.51 o 3 7 0 3600.19 4095.67 255.89 o 4 7 0 767.88 1037.45 149.64 o 5 7 0 410.75 690.51 174.71 o 6 7 0 3.56 138.73 64.29 o 7 7 0 1401.75 1284.71 205.12 o 0 8 0 25.41 -131.57 131.57 o 1 8 0 165.23 156.96 63.45 o 2 8 0 1203.80 1073.81 199.54 o 3 8 0 2632.93 2404.53 256.24 o 4 8 0 1210.78 1513.82 219.20 o 5 8 0 39.98 -49.97 156.91 o 6 8 0 479.82 279.86 149.20 o 7 8 0 20.54 -94.99 168.74 o 1 9 0 1708.76 1874.53 236.38 o 2 9 0 91.10 121.69 157.13 o 3 9 0 666.63 694.03 186.02 o 4 9 0 155.19 245.49 106.93 o 5 9 0 5.22 -15.78 184.73 o 0 10 0 374.37 67.75 251.26 o 1 10 0 24.75 -15.53 181.99 o 2 10 0 2276.10 2424.81 308.44 o 3 10 0 95.57 87.32 213.68 o 4 10 0 463.18 428.60 113.61 o -10 1 1 6.74 93.75 118.59 o -9 1 1 149.38 171.36 53.75 o -8 1 1 34.84 30.00 97.79 o -7 1 1 295.58 365.18 105.80 o -6 1 1 484.56 337.56 82.84 o -5 1 1 100.16 53.85 35.71 o -4 1 1 160.59 314.18 73.66 o -3 1 1 230.48 267.11 71.40 o -2 1 1 9787.73 11635.16 218.78 o -1 1 1 6273.19 8184.16 152.52 o 1 1 1 36.71 -52.97 72.97 o 2 1 1 2629.49 1399.93 159.37 o 3 1 1 1030.60 1491.36 114.50 o 4 1 1 111.35 354.47 73.74 o 5 1 1 52.34 48.80 79.54 o 6 1 1 2.51 -17.11 84.92 o 7 1 1 107.04 -12.99 111.20 o 8 1 1 721.04 731.36 124.23 o 9 1 1 87.17 46.00 101.41 o 10 1 1 485.12 340.97 61.06 o -10 2 1 273.43 187.01 96.25 o -9 2 1 41.19 0.00 106.50 o -8 2 1 605.88 612.37 143.86 o -7 2 1 85.10 34.43 102.36 o -6 2 1 685.92 880.61 123.59 o -5 2 1 390.60 522.39 103.25 o -4 2 1 8420.84 9545.57 253.63 o -3 2 1 1.83 -52.91 64.81 o -2 2 1 8445.46 8607.33 200.90 o -1 2 1 2915.19 3387.07 128.12 o 0 2 1 219.84 304.47 91.49 o 1 2 1 6095.49 6404.05 179.54 o 2 2 1 302.95 229.98 52.65 o 3 2 1 1058.73 1093.98 117.15 o 4 2 1 31.04 -10.51 35.02 o 5 2 1 1417.60 1441.91 154.80 o 6 2 1 520.96 719.50 124.75 o 7 2 1 1418.93 1776.26 175.07 o 8 2 1 9.69 53.25 115.13 o 9 2 1 1207.96 1220.00 160.92 o -9 3 1 919.59 914.56 159.72 o -8 3 1 62.47 -120.88 120.88 o -7 3 1 1965.69 2300.47 194.49 o -6 3 1 735.08 716.09 130.99 o -5 3 1 10042.90 10298.78 322.46 o -4 3 1 458.72 610.25 93.79 o -3 3 1 12427.64 12991.77 282.57 o -2 3 1 430.27 415.39 73.66 o -1 3 1 1384.84 1416.22 102.33 o 0 3 1 16604.52 17478.91 768.93 o 1 3 1 12.90 15.66 61.71 o 2 3 1 20960.66 18893.86 369.04 o 3 3 1 1296.55 1460.37 133.07 o 4 3 1 4034.89 4680.98 226.57 o 5 3 1 768.82 862.03 146.13 o 6 3 1 618.80 813.46 153.41 o 7 3 1 52.83 204.34 70.14 o 8 3 1 1184.36 1177.30 174.51 o 9 3 1 6.95 -82.38 95.40 o -9 4 1 53.51 120.36 53.24 o -8 4 1 1983.08 1336.76 211.89 o -7 4 1 0.39 -58.53 109.84 o -6 4 1 718.86 651.27 142.48 o -5 4 1 30.53 21.21 61.32 o -4 4 1 439.55 364.85 99.01 o -3 4 1 2754.10 3169.91 160.31 o -2 4 1 7949.15 8268.08 229.85 o -1 4 1 2890.03 2862.65 143.03 o 0 4 1 6593.94 6643.69 242.29 o 1 4 1 2921.38 3129.01 141.12 o 2 4 1 5661.30 5419.12 199.82 o 3 4 1 2319.49 2538.96 159.36 o 4 4 1 624.22 623.55 111.49 o 5 4 1 1545.57 1690.36 188.10 o 6 4 1 63.18 64.48 126.79 o 7 4 1 1791.29 1731.66 196.15 o 8 4 1 15.95 -105.31 119.64 o 9 4 1 1376.70 1258.39 171.11 o -9 5 1 621.54 547.14 135.93 o -8 5 1 225.83 -152.59 152.59 o -7 5 1 947.36 1036.32 175.05 o -6 5 1 0.35 -84.16 109.65 o -5 5 1 720.44 818.90 139.83 o -4 5 1 499.59 533.09 117.48 o -3 5 1 5690.09 5878.26 233.16 o -2 5 1 3208.93 3227.08 172.10 o -1 5 1 9567.25 9465.42 259.98 o 0 5 1 1857.85 1711.52 90.44 o 1 5 1 3402.30 2991.80 160.18 o 2 5 1 1486.55 1641.30 122.35 o 3 5 1 112.82 137.22 64.16 o 4 5 1 2998.74 3313.91 216.53 o 5 5 1 11.44 46.39 115.44 o 6 5 1 933.70 1061.26 170.76 o 7 5 1 2.73 93.74 129.10 o 8 5 1 991.52 889.52 166.62 o -8 6 1 636.28 495.37 94.84 o -7 6 1 128.82 116.50 129.21 o -6 6 1 1205.02 1203.02 189.68 o -5 6 1 14.54 30.10 51.25 o -4 6 1 2804.75 3019.95 216.48 o -3 6 1 393.72 519.27 115.61 o -2 6 1 1115.32 1231.50 143.53 o -1 6 1 25.63 55.27 43.21 o 0 6 1 303.52 289.79 52.95 o 1 6 1 151.58 231.45 69.80 o 2 6 1 376.64 274.72 92.64 o 3 6 1 3169.20 3291.09 213.56 o 4 6 1 621.87 475.99 122.88 o 5 6 1 2288.44 2463.59 216.57 o 6 6 1 1099.93 1106.66 196.07 o 7 6 1 794.78 791.93 174.00 o 8 6 1 286.77 123.63 92.72 o -7 7 1 588.77 440.29 122.44 o -6 7 1 20.90 -68.84 171.12 o -5 7 1 865.68 1280.70 186.88 o -4 7 1 1.46 -55.34 129.64 o -3 7 1 2408.80 2474.64 225.19 o -2 7 1 142.56 116.87 61.58 o -1 7 1 280.26 250.87 50.52 o 0 7 1 532.13 593.42 88.34 o 1 7 1 193.70 246.79 61.94 o 2 7 1 561.85 526.07 128.64 o 3 7 1 257.29 265.33 72.93 o 4 7 1 194.15 146.48 91.46 o 5 7 1 13.61 -15.85 60.46 o 6 7 1 381.79 729.94 144.18 o 7 7 1 240.92 144.82 161.80 o -7 8 1 118.99 174.16 177.76 o -6 8 1 38.48 55.69 189.63 o -5 8 1 36.82 -38.58 156.44 o -4 8 1 561.54 545.62 157.53 o -3 8 1 1034.56 932.85 210.94 o -2 8 1 14.23 -132.94 132.94 o -1 8 1 1317.55 1488.69 191.30 o 0 8 1 1494.69 1533.11 142.14 o 1 8 1 725.89 763.67 162.55 o 2 8 1 510.04 275.27 126.74 o 3 8 1 88.51 -152.22 152.22 o 4 8 1 0.02 100.77 151.75 o 5 8 1 4.49 -162.46 162.46 o 6 8 1 88.11 75.90 170.01 o -5 9 1 0.45 33.03 190.43 o -4 9 1 55.14 -181.81 196.19 o -3 9 1 32.90 -53.96 188.16 o -2 9 1 2.80 124.90 160.83 o -1 9 1 713.02 166.03 223.66 o 0 9 1 96.60 9.12 113.42 o 1 9 1 0.83 132.25 137.80 o 2 9 1 13.39 95.44 158.10 o 3 9 1 1.14 64.68 161.27 o 4 9 1 56.90 28.69 179.71 o 5 9 1 40.38 105.62 206.39 o -4 10 1 12.99 -238.78 276.08 o -3 10 1 173.00 225.63 167.64 o -2 10 1 188.69 565.49 172.97 o -1 10 1 846.77 582.30 226.25 o 0 10 1 934.15 1057.14 260.92 o 1 10 1 304.76 245.50 87.12 o 2 10 1 106.01 92.04 87.70 o 3 10 1 20.45 -120.03 217.54 o 4 10 1 200.87 233.13 103.33 o -10 0 2 2066.97 1974.00 209.24 o -9 0 2 482.38 630.14 145.64 o -8 0 2 611.62 750.61 121.61 o -7 0 2 128.21 49.81 91.82 o -6 0 2 4515.03 4677.33 209.76 o -5 0 2 3744.44 3686.57 167.55 o -4 0 2 289.55 422.14 68.70 o -3 0 2 20174.68 22993.75 314.23 o -2 0 2 1346.17 1766.29 102.00 o -1 0 2 4697.61 4283.20 148.40 o 0 0 2 15.58 57.25 73.90 o 1 0 2 7808.40 8085.95 328.27 o 2 0 2 2052.48 2670.44 202.78 o 3 0 2 766.43 1026.48 129.56 o 4 0 2 2331.97 3189.43 176.10 o 5 0 2 937.31 960.90 116.83 o 6 0 2 1784.01 2226.72 168.73 o 7 0 2 363.00 332.86 96.12 o 8 0 2 1850.34 1777.82 163.88 o 9 0 2 281.85 285.10 84.05 o 10 0 2 180.37 29.99 100.30 o -10 1 2 365.59 316.26 64.82 o -9 1 2 165.83 195.05 65.31 o -8 1 2 1407.53 1559.39 165.07 o -7 1 2 278.01 249.11 67.10 o -6 1 2 375.36 446.83 100.99 o -5 1 2 9183.60 9218.66 258.25 o -4 1 2 5304.00 5568.96 180.86 o -3 1 2 196.42 279.11 66.66 o -2 1 2 36.88 -72.35 72.35 o -1 1 2 67.13 -35.39 67.52 o 1 1 2 31.19 77.22 91.17 o 2 1 2 9945.57 3715.09 355.85 o 3 1 2 385.63 386.65 111.86 o 4 1 2 1731.05 2046.37 156.52 o 5 1 2 44.27 98.18 55.78 o 6 1 2 4479.99 4770.55 249.44 o 7 1 2 3366.89 3519.99 223.18 o 8 1 2 149.58 175.63 47.59 o 9 1 2 391.60 341.58 89.20 o -10 2 2 837.91 666.71 162.27 o -9 2 2 956.14 1004.31 153.99 o -8 2 2 195.65 322.49 88.36 o -7 2 2 1669.94 1507.30 154.93 o -6 2 2 4354.57 4380.50 229.75 o -5 2 2 8498.18 8676.34 261.53 o -4 2 2 5835.49 5764.19 206.73 o -3 2 2 8676.45 9809.83 227.85 o -2 2 2 706.22 755.31 84.19 o -1 2 2 4169.04 4501.64 146.95 o 0 2 2 17.25 19.68 26.43 o 1 2 2 11099.97 8344.59 252.31 o 2 2 2 19529.95 7960.98 483.90 o 3 2 2 951.72 1015.30 131.37 o 4 2 2 264.16 405.28 110.74 o 5 2 2 8812.33 10142.25 369.32 o 6 2 2 216.03 221.54 68.94 o 7 2 2 2329.01 2420.19 203.52 o 8 2 2 122.59 59.83 95.79 o 9 2 2 19.92 -45.05 99.17 o -9 3 2 178.36 218.32 57.11 o -8 3 2 342.29 291.99 79.13 o -7 3 2 2.18 22.52 101.53 o -6 3 2 367.62 366.31 104.02 o -5 3 2 581.16 633.64 104.36 o -4 3 2 3273.94 3656.50 165.36 o -3 3 2 36.63 49.05 28.84 o -2 3 2 74.29 -48.92 69.77 o -1 3 2 7080.21 7444.57 191.36 o 1 3 2 225.29 342.23 75.55 o 2 3 2 2864.22 2504.18 170.64 o 3 3 2 234.43 189.86 79.30 o 4 3 2 491.49 720.26 136.27 o 5 3 2 12.51 -9.22 46.48 o 6 3 2 1562.64 1932.78 199.01 o 7 3 2 1083.79 1198.67 156.60 o 8 3 2 27.32 88.40 107.53 o 9 3 2 0.92 -5.82 46.99 o -9 4 2 66.33 -146.26 146.26 o -8 4 2 557.31 520.24 144.63 o -7 4 2 3920.87 3601.58 261.61 o -6 4 2 2.43 -118.25 118.25 o -5 4 2 207.40 377.06 102.51 o -4 4 2 2142.28 2143.60 153.36 o -3 4 2 1427.75 1728.88 122.91 o -2 4 2 30.52 69.07 27.33 o -1 4 2 341.70 570.66 77.20 o 0 4 2 7111.10 6924.73 534.19 o 1 4 2 1300.74 1399.11 111.82 o 2 4 2 15.14 -45.20 61.93 o 3 4 2 2272.43 2163.83 165.77 o 4 4 2 794.67 1182.26 151.12 o 5 4 2 50.35 0.00 126.59 o 6 4 2 66.89 17.07 118.73 o 7 4 2 486.55 562.02 138.77 o 8 4 2 144.34 85.99 120.27 o 9 4 2 7.04 156.79 70.70 o -9 5 2 72.74 113.14 79.68 o -8 5 2 0.14 -61.54 132.95 o -7 5 2 150.00 -56.41 144.13 o -6 5 2 59.51 -16.69 126.90 o -5 5 2 903.17 895.39 155.65 o -4 5 2 50.33 -54.34 107.04 o -3 5 2 845.09 1001.85 124.68 o -2 5 2 4680.73 4618.61 196.64 o -1 5 2 2716.62 2660.19 158.61 o 0 5 2 2976.03 3245.38 119.53 o 1 5 2 448.38 546.82 85.47 o 2 5 2 13.56 27.81 63.10 o 3 5 2 139.46 236.25 82.19 o 4 5 2 1.89 48.06 109.64 o 5 5 2 119.51 33.02 124.20 o 6 5 2 219.80 243.62 77.42 o 7 5 2 12.18 112.97 128.45 o 8 5 2 505.78 678.50 135.75 o -8 6 2 483.90 368.54 88.61 o -7 6 2 208.77 -21.80 156.61 o -6 6 2 134.51 9.98 140.44 o -5 6 2 657.84 596.01 138.90 o -4 6 2 34.10 83.60 50.72 o -3 6 2 623.63 807.01 129.37 o -2 6 2 109.53 42.00 46.89 o -1 6 2 6336.42 6722.61 256.08 o 0 6 2 134.85 161.03 31.81 o 1 6 2 549.67 801.41 111.00 o 2 6 2 1020.63 1020.66 125.36 o 3 6 2 1160.43 831.91 158.55 o 4 6 2 12.38 -106.85 109.96 o 5 6 2 727.45 868.27 159.96 o 6 6 2 156.20 418.72 125.26 o 7 6 2 197.17 175.19 66.29 o 8 6 2 227.69 -103.42 136.73 o -7 7 2 480.02 393.96 82.38 o -6 7 2 1331.24 1277.25 229.85 o -5 7 2 1070.15 1296.63 197.54 o -4 7 2 158.50 -75.04 151.62 o -3 7 2 4450.13 4409.08 272.37 o -2 7 2 1907.70 1725.71 179.60 o -1 7 2 8.22 22.74 44.09 o 0 7 2 248.21 189.77 40.35 o 1 7 2 93.11 122.10 42.80 o 2 7 2 711.02 728.47 135.58 o 3 7 2 596.03 524.78 144.84 o 4 7 2 2786.39 2587.74 245.73 o 5 7 2 318.78 385.69 87.54 o 6 7 2 1216.07 1730.82 191.58 o 7 7 2 240.52 262.51 59.86 o -7 8 2 489.95 683.70 177.04 o -6 8 2 365.57 628.18 136.68 o -5 8 2 1097.17 1223.93 219.39 o -4 8 2 995.59 737.67 182.47 o -3 8 2 2257.41 1773.25 254.77 o -2 8 2 367.97 515.97 154.05 o -1 8 2 4490.94 5068.65 292.89 o 0 8 2 62.14 84.85 80.39 o 1 8 2 1526.24 1674.47 177.45 o 2 8 2 261.94 108.49 136.14 o 3 8 2 2582.72 2348.99 238.99 o 4 8 2 579.15 885.95 166.06 o 5 8 2 1847.19 2396.95 240.67 o 6 8 2 14.89 -137.90 137.90 o -5 9 2 11.89 102.49 200.92 o -4 9 2 1046.75 1136.20 244.66 o -3 9 2 169.20 248.35 122.09 o -2 9 2 5823.34 6343.14 396.81 o -1 9 2 586.96 462.85 87.73 o 0 9 2 835.24 792.03 126.63 o 1 9 2 207.00 -42.93 155.78 o 2 9 2 1736.62 1961.20 232.32 o 3 9 2 116.12 198.48 73.28 o 4 9 2 1493.85 1222.26 242.05 o 5 9 2 202.13 172.36 85.76 o -4 10 2 256.72 41.27 272.21 o -3 10 2 437.06 91.77 276.91 o -2 10 2 236.88 204.22 103.69 o -1 10 2 497.07 461.87 154.13 o 0 10 2 22.79 -141.48 141.48 o 1 10 2 151.72 225.91 133.31 o 2 10 2 10.02 -200.45 200.45 o 3 10 2 863.70 943.43 245.12 o -10 1 3 330.17 331.78 69.52 o -9 1 3 660.00 662.70 151.57 o -8 1 3 43.07 64.87 49.97 o -7 1 3 41.10 137.42 40.35 o -6 1 3 19.90 0.00 83.61 o -5 1 3 3728.86 4097.24 176.84 o -4 1 3 2102.88 2445.03 130.79 o -3 1 3 5036.92 5931.69 180.76 o -2 1 3 8362.73 10653.79 214.19 o -1 1 3 296.08 405.40 77.80 o 0 1 3 355.90 332.13 55.21 o 1 1 3 22.40 63.43 162.68 o 2 1 3 1056.06 318.97 114.27 o 3 1 3 110.56 317.09 88.67 o 4 1 3 14.59 -92.86 92.86 o 5 1 3 119.31 87.03 94.04 o 6 1 3 355.94 436.42 110.06 o 7 1 3 1027.40 1232.34 141.08 o 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