# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' nk10_0m in C 2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 863.06 _exptl_crystal_F_000 2880.00 _reflns_d_resolution_high 0.7697 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 31.2513 _cell_length_b 10.0063 _cell_length_c 17.6534 _cell_angle_alpha 90.000 _cell_angle_beta 103.952 _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 2 0 0 357.08 292.07 63.28 o 4 0 0 7025.13 7623.13 883.45 o 6 0 0 299042.16 277402.00 28990.84 o 8 0 0 41643.42 38647.38 2475.64 o 10 0 0 23510.31 21119.72 1000.94 o 12 0 0 1798.19 1680.96 210.04 o 14 0 0 127152.10 124378.20 6400.77 o 16 0 0 174214.23 165601.92 8556.50 o 18 0 0 796.59 958.16 206.39 o 20 0 0 13603.43 14185.55 756.01 o 22 0 0 20827.27 18366.16 1087.65 o 24 0 0 684.92 962.65 322.18 o 26 0 0 7744.81 7672.14 614.42 o 28 0 0 3644.73 2848.28 490.13 o 30 0 0 5697.67 6112.18 827.82 o 32 0 0 10798.51 11836.74 1097.77 o 34 0 0 460.35 710.71 612.69 o 36 0 0 3034.32 4035.44 1231.56 o 38 0 0 3965.77 4493.02 1314.32 o 1 1 0 25824.42 21857.36 2045.97 o 3 1 0 3228.52 3053.84 238.46 o 5 1 0 1115.73 1285.86 132.46 o 7 1 0 154796.95 153284.86 9042.76 o 9 1 0 22915.13 24326.17 1501.40 o 11 1 0 107592.61 98428.91 6092.67 o 13 1 0 23687.36 21017.45 1261.34 o 15 1 0 5296.06 5668.13 254.92 o 17 1 0 19750.79 17651.12 581.66 o 19 1 0 89.36 12.47 142.06 o 21 1 0 32981.15 30671.74 1040.69 o 23 1 0 4666.20 3881.07 342.74 o 25 1 0 9425.29 9739.18 676.01 o 27 1 0 6725.70 6575.53 443.09 o 29 1 0 4411.75 3358.40 457.76 o 31 1 0 44.11 107.94 357.03 o 33 1 0 2874.42 2952.30 567.36 o 35 1 0 2924.13 2661.86 605.26 o 37 1 0 3449.10 3573.39 704.36 o 39 1 0 108.01 312.78 712.29 o 0 2 0 87203.86 86654.32 5048.75 o 2 2 0 6505.52 5482.14 650.44 o 4 2 0 3332.48 3021.18 244.24 o 6 2 0 43407.36 37589.37 2652.20 o 8 2 0 403.54 429.81 143.75 o 10 2 0 28583.46 29989.95 2062.42 o 12 2 0 12067.95 13022.61 901.15 o 14 2 0 1776.24 2205.89 235.40 o 16 2 0 31414.30 29545.28 2749.63 o 18 2 0 26791.22 22314.97 964.56 o 20 2 0 6909.88 6705.90 628.29 o 22 2 0 12205.96 10830.25 469.69 o 24 2 0 41.61 64.81 205.48 o 26 2 0 968.59 918.79 285.66 o 28 2 0 1690.37 1939.78 386.82 o 30 2 0 12740.08 12016.50 758.16 o 32 2 0 3343.32 3483.31 538.08 o 34 2 0 778.67 1064.48 450.64 o 36 2 0 5509.15 5048.25 691.05 o 38 2 0 812.21 1294.57 581.07 o 1 3 0 3526.21 3602.91 169.21 o 3 3 0 15603.29 12579.58 1166.35 o 5 3 0 14872.99 13917.74 812.02 o 7 3 0 35516.16 28009.04 2600.75 o 9 3 0 751.35 913.87 135.19 o 11 3 0 9367.46 8499.11 778.35 o 13 3 0 8580.75 8349.73 732.47 o 15 3 0 4924.67 5045.53 448.57 o 17 3 0 86.06 66.93 195.66 o 19 3 0 12166.29 11115.59 813.92 o 21 3 0 7388.04 6172.82 691.89 o 23 3 0 33262.88 29143.79 2278.15 o 25 3 0 1434.20 1143.94 822.67 o 27 3 0 289.47 374.82 730.18 o 29 3 0 9879.22 8763.64 567.37 o 31 3 0 1196.98 1113.30 367.57 o 33 3 0 320.71 112.89 356.65 o 35 3 0 18.42 -95.10 385.02 o 37 3 0 22.26 103.74 422.19 o 0 4 0 46421.88 45306.59 3234.35 o 2 4 0 48693.14 44361.65 2216.65 o 4 4 0 42513.27 33882.47 3132.97 o 6 4 0 504.29 382.12 133.88 o 8 4 0 12964.71 13236.94 534.05 o 10 4 0 3162.08 2651.22 203.22 o 12 4 0 100491.76 94491.64 3042.46 o 14 4 0 33095.70 32444.22 1968.71 o 16 4 0 161.47 233.42 234.78 o 18 4 0 53793.93 55225.86 3240.05 o 20 4 0 14701.47 15137.31 1164.18 o 22 4 0 1535.24 875.60 538.76 o 24 4 0 16223.16 16536.07 1966.61 o 26 4 0 2197.83 1421.41 1007.64 o 28 4 0 6403.39 5461.72 1474.96 o 30 4 0 3126.29 4600.11 1465.22 o 32 4 0 3401.48 3563.26 1450.62 o 1 5 0 33753.93 30984.82 1469.83 o 3 5 0 21545.28 20070.36 950.79 o 5 5 0 250.51 232.60 139.63 o 7 5 0 125253.80 113585.43 5308.87 o 9 5 0 25816.33 21855.43 973.49 o 11 5 0 6542.32 6168.13 608.55 o 13 5 0 15341.86 13340.30 526.21 o 15 5 0 20514.28 18640.73 848.67 o 17 5 0 11098.97 10699.51 721.67 o 19 5 0 686.40 698.69 219.51 o 21 5 0 2545.37 2409.97 540.18 o 23 5 0 39871.00 43743.20 3335.56 o 25 5 0 2384.24 2852.56 1265.64 o 0 6 0 42763.07 40643.06 3444.63 o 2 6 0 20477.75 17326.72 1013.39 o 4 6 0 58349.49 53323.89 2461.34 o 6 6 0 1553.71 1636.74 234.58 o 8 6 0 4365.68 4373.14 297.68 o 10 6 0 6932.90 6460.09 351.86 o 12 6 0 24848.67 24194.65 842.43 o 14 6 0 9530.48 9681.65 592.41 o 16 6 0 4850.12 5218.93 332.48 o 18 6 0 36997.89 34976.21 2846.79 o 20 6 0 5320.79 4764.12 439.56 o 22 6 0 757.74 786.11 284.54 o 24 6 0 9268.19 8364.82 776.06 o 26 6 0 102.45 -92.49 618.22 o 1 7 0 18163.13 16341.45 915.00 o 3 7 0 1335.14 916.58 243.84 o 5 7 0 439.12 595.03 228.33 o 7 7 0 30381.95 28735.85 1701.74 o 9 7 0 7424.79 6515.44 473.43 o 11 7 0 12194.60 12416.28 651.89 o 13 7 0 9638.36 9390.51 518.66 o 15 7 0 395.67 388.40 241.86 o 17 7 0 1196.85 991.18 254.24 o 19 7 0 2560.50 2116.85 394.17 o 21 7 0 1875.58 1728.23 407.70 o 23 7 0 5230.87 5189.66 561.39 o 25 7 0 2410.62 2322.95 687.50 o 27 7 0 1073.30 1135.82 363.60 o 0 8 0 60970.63 59073.02 6298.22 o 2 8 0 9596.73 9923.82 576.52 o 4 8 0 3710.16 3028.84 392.98 o 6 8 0 10432.41 10049.75 624.36 o 8 8 0 7762.19 7344.92 558.39 o 10 8 0 12798.86 11887.02 657.55 o 12 8 0 702.04 662.67 295.70 o 14 8 0 5403.99 5532.38 484.47 o 16 8 0 7875.60 7682.30 531.64 o 18 8 0 779.58 564.70 331.29 o 20 8 0 8585.57 8125.92 792.80 o 22 8 0 3112.72 3890.44 570.84 o 24 8 0 476.29 486.71 398.71 o 26 8 0 1434.04 1215.82 478.10 o 28 8 0 639.50 923.46 440.53 o 30 8 0 1083.12 992.71 397.99 o 1 9 0 1342.96 1320.42 361.09 o 3 9 0 858.05 652.38 338.70 o 5 9 0 2366.03 1774.43 407.45 o 7 9 0 6466.96 5557.93 750.99 o 9 9 0 2906.38 2485.90 501.69 o 11 9 0 12360.58 13398.45 829.83 o 13 9 0 1369.06 1237.74 417.66 o 15 9 0 211.40 254.66 356.97 o 17 9 0 5288.83 5732.82 534.31 o 19 9 0 1629.56 1927.96 478.71 o 21 9 0 2817.22 2866.56 659.05 o 23 9 0 1698.32 1545.51 587.71 o 25 9 0 1400.72 1913.14 844.57 o 27 9 0 7660.34 7967.13 1677.81 o 0 10 0 73676.39 74278.95 3254.16 o 2 10 0 298.32 5.07 341.83 o 4 10 0 315.22 595.14 377.58 o 6 10 0 14357.10 15938.97 1266.51 o 8 10 0 1520.16 1363.92 486.81 o 10 10 0 2140.27 2160.38 533.15 o 12 10 0 1716.76 1208.29 491.60 o 14 10 0 12069.29 13117.92 963.38 o 16 10 0 25345.77 29561.22 2020.76 o 18 10 0 183.75 -44.32 505.31 o 20 10 0 2137.38 1497.20 676.85 o 22 10 0 7342.64 7538.74 1256.33 o 24 10 0 1.20 -179.72 665.49 o 1 11 0 2167.67 1532.19 613.03 o 3 11 0 4603.81 4528.28 794.08 o 5 11 0 9256.87 11520.88 908.30 o 7 11 0 3050.44 2638.11 614.73 o 9 11 0 1379.67 1708.09 566.16 o 11 11 0 9703.88 11328.52 943.06 o 13 11 0 110.46 -28.35 424.33 o 15 11 0 218.66 42.39 458.23 o 17 11 0 1532.89 1101.11 625.07 o 19 11 0 2537.34 2877.19 868.92 o 21 11 0 4405.65 3964.94 1577.18 o 0 12 0 11641.49 13439.04 1769.07 o 2 12 0 197.19 171.19 559.75 o 4 12 0 2028.84 1892.82 708.59 o 6 12 0 1736.11 1821.15 589.27 o 8 12 0 63.41 -431.95 504.16 o 10 12 0 215.93 449.15 577.41 o 12 12 0 1120.90 669.99 545.43 o 14 12 0 1212.87 1398.44 624.04 o -39 1 1 102.00 -46.00 749.65 o -37 1 1 807.15 701.40 534.39 o -35 1 1 180.61 440.31 475.85 o -33 1 1 552.32 530.04 430.71 o -31 1 1 524.32 507.18 396.76 o -29 1 1 2201.03 1534.62 383.40 o -27 1 1 28.67 11.86 226.56 o -25 1 1 11383.70 10801.31 740.27 o -23 1 1 6850.03 5752.19 433.78 o -21 1 1 1152.27 1058.27 224.25 o -19 1 1 258.16 207.31 135.55 o -17 1 1 7646.94 6455.82 380.97 o -15 1 1 3770.66 3447.74 239.83 o -13 1 1 59881.83 54247.82 3261.10 o -11 1 1 16320.13 15239.81 1170.29 o -9 1 1 5217.02 4927.68 343.81 o -7 1 1 161312.30 165440.52 6612.61 o -5 1 1 448.12 478.09 62.92 o -3 1 1 135.74 183.05 47.74 o -1 1 1 18046.44 19538.94 464.72 o 1 1 1 70472.82 77356.69 1288.04 o 3 1 1 16359.51 17338.58 415.88 o 5 1 1 26016.03 27165.45 846.11 o 7 1 1 122921.96 125217.19 5614.76 o 9 1 1 182.15 442.62 220.52 o 11 1 1 5217.75 4961.32 418.05 o 13 1 1 12339.00 12610.09 961.89 o 15 1 1 426.11 420.33 138.10 o 17 1 1 20.38 41.51 132.81 o 19 1 1 6820.75 6668.96 333.75 o 21 1 1 8876.49 8809.64 437.94 o 23 1 1 4691.90 4516.47 370.17 o 25 1 1 1400.74 1589.12 257.30 o 27 1 1 6293.93 5878.80 495.88 o 29 1 1 1225.16 723.74 331.21 o 31 1 1 23.78 -12.16 368.54 o 33 1 1 224.57 181.77 419.99 o 35 1 1 437.34 263.60 474.96 o 37 1 1 324.98 724.05 550.33 o -38 2 1 1370.47 1267.13 593.81 o -36 2 1 1280.81 1231.85 507.94 o -34 2 1 2521.75 2199.82 515.87 o -32 2 1 5219.11 5179.84 602.36 o -30 2 1 149.23 -60.02 307.65 o -28 2 1 5178.27 4376.02 486.42 o -26 2 1 13504.31 12556.04 612.29 o -24 2 1 1367.39 738.95 251.18 o -22 2 1 10619.05 9839.97 435.34 o -20 2 1 24443.15 22017.14 1099.63 o -18 2 1 407.55 132.15 262.04 o -16 2 1 718.78 419.97 262.75 o -14 2 1 12121.59 11953.37 804.94 o -12 2 1 22228.91 22197.51 1410.69 o -10 2 1 3599.79 3173.07 196.97 o -8 2 1 6789.09 6253.36 284.00 o -6 2 1 2742.86 2373.75 206.29 o -4 2 1 38881.32 38844.05 1905.29 o -2 2 1 50514.96 51404.11 1986.10 o 0 2 1 52.48 276.28 72.27 o 2 2 1 325.47 303.48 81.18 o 4 2 1 159.35 175.51 73.40 o 6 2 1 1001.93 924.58 122.75 o 8 2 1 1473.84 1329.92 177.73 o 10 2 1 1848.85 2233.86 249.26 o 12 2 1 69532.13 71912.55 3702.30 o 14 2 1 4537.62 4291.25 408.68 o 16 2 1 3078.95 2559.87 350.90 o 18 2 1 39607.72 35561.65 1792.96 o 20 2 1 19.85 -135.88 233.93 o 22 2 1 17424.03 16731.81 847.11 o 24 2 1 6678.72 6270.63 510.34 o 26 2 1 856.25 728.72 272.77 o 28 2 1 12759.03 12192.23 713.77 o 30 2 1 2954.42 3070.13 481.00 o 32 2 1 288.14 341.82 388.47 o 34 2 1 10405.77 10092.46 814.51 o 36 2 1 367.04 245.30 474.95 o 38 2 1 618.47 512.45 527.11 o -37 3 1 403.12 215.57 579.61 o -35 3 1 43.46 -64.20 393.86 o -33 3 1 4763.81 4380.09 542.93 o -31 3 1 4451.57 4421.90 505.75 o -29 3 1 3473.51 2872.49 409.56 o -27 3 1 16285.61 15487.73 669.41 o -25 3 1 1058.80 1007.64 832.40 o -23 3 1 3055.88 2511.81 939.49 o -21 3 1 11870.17 11227.15 854.94 o -19 3 1 2246.46 2624.17 328.42 o -17 3 1 1266.94 1200.94 258.15 o -15 3 1 594.59 534.50 223.00 o -13 3 1 1779.67 1451.84 274.62 o -11 3 1 42558.57 38311.62 2611.20 o -9 3 1 599.54 573.06 123.52 o -7 3 1 4516.91 4217.67 231.24 o -5 3 1 11908.93 10624.04 561.85 o -3 3 1 2106.94 1924.07 141.87 o -1 3 1 10651.63 10685.39 457.06 o 1 3 1 4605.67 4245.43 182.22 o 3 3 1 5753.80 6002.22 234.62 o 5 3 1 2670.93 2517.05 152.51 o 7 3 1 4575.43 4101.88 296.75 o 9 3 1 729.58 538.97 125.84 o 11 3 1 48265.97 46538.97 2651.29 o 13 3 1 2460.85 2051.74 296.70 o 15 3 1 3201.86 2923.32 322.88 o 17 3 1 37936.84 39475.15 2291.96 o 19 3 1 5156.08 5117.76 619.91 o 21 3 1 623.15 760.29 383.97 o 23 3 1 14850.58 13620.23 1694.01 o 25 3 1 9581.12 9609.13 1562.58 o 27 3 1 8054.35 7350.45 1484.69 o 29 3 1 2369.78 2575.53 385.11 o 31 3 1 1102.34 724.56 344.32 o 33 3 1 1052.99 1136.95 401.12 o 35 3 1 1411.42 1241.54 463.20 o 37 3 1 377.69 460.18 440.88 o -36 4 1 24.09 82.75 535.46 o -34 4 1 171.77 -81.71 426.04 o -32 4 1 3812.80 4176.61 1440.88 o -30 4 1 1476.40 326.15 842.14 o -28 4 1 2558.82 1577.18 1109.87 o -26 4 1 7707.52 6483.97 1470.09 o -24 4 1 1099.19 662.03 793.46 o -22 4 1 7304.21 7251.26 604.39 o -20 4 1 275.93 475.46 348.92 o -18 4 1 13.77 -93.94 226.48 o -16 4 1 11466.76 9839.05 573.99 o -14 4 1 822.77 489.89 131.26 o -12 4 1 519.06 477.67 139.43 o -10 4 1 78953.30 67333.55 3169.34 o -8 4 1 1077.81 1188.65 160.19 o -6 4 1 3249.64 2727.26 208.78 o -4 4 1 12089.64 12145.44 724.76 o -2 4 1 14676.26 13049.96 788.97 o 0 4 1 30.49 188.90 109.80 o 2 4 1 830.78 836.64 128.39 o 4 4 1 8646.97 8371.87 358.84 o 6 4 1 11043.74 9999.35 385.29 o 8 4 1 6719.01 7117.05 511.33 o 10 4 1 4116.79 4353.86 246.95 o 12 4 1 1393.78 1413.41 160.97 o 14 4 1 279.85 441.69 252.85 o 16 4 1 3812.61 3664.22 406.12 o 18 4 1 624.49 463.06 305.48 o 20 4 1 3025.20 3359.65 500.23 o 22 4 1 8380.31 9216.62 1084.94 o 24 4 1 9137.14 8567.41 1567.45 o 26 4 1 73.70 -29.21 817.80 o 28 4 1 5910.19 4794.83 1411.67 o 30 4 1 5.02 -632.82 827.53 o 32 4 1 543.43 -438.11 885.95 o 34 4 1 11.89 262.86 1051.45 o -25 5 1 280.80 15.89 376.65 o -23 5 1 3223.33 3067.96 594.14 o -21 5 1 972.33 985.27 307.51 o -19 5 1 2474.85 2919.89 365.49 o -17 5 1 153.39 -67.83 178.37 o -15 5 1 842.89 1064.74 196.21 o -13 5 1 12985.15 12053.66 778.58 o -11 5 1 860.41 487.81 151.06 o -9 5 1 3050.67 3572.38 250.52 o -7 5 1 112.88 176.11 144.38 o -5 5 1 232.70 190.93 133.85 o -3 5 1 73.45 -40.48 127.75 o -1 5 1 48151.18 46972.13 2493.80 o 1 5 1 1172.83 1053.66 171.22 o 3 5 1 17857.80 16974.64 802.79 o 5 5 1 1612.13 1560.14 197.24 o 7 5 1 957.78 864.34 168.19 o 9 5 1 164.20 192.92 136.65 o 11 5 1 211.92 134.80 132.90 o 13 5 1 3887.20 3725.80 277.60 o 15 5 1 575.78 686.25 167.97 o 17 5 1 2326.03 2308.16 261.29 o 19 5 1 311.73 52.17 223.29 o 21 5 1 184.16 255.63 403.65 o 23 5 1 12.14 -158.85 415.55 o 25 5 1 233.24 331.01 842.14 o -26 6 1 4.12 90.64 277.93 o -24 6 1 36.81 45.27 265.51 o -22 6 1 5583.13 6061.09 489.44 o -20 6 1 26.19 -169.76 255.86 o -18 6 1 333.68 237.62 194.16 o -16 6 1 5651.03 5698.30 344.29 o -14 6 1 9216.04 9967.89 506.28 o -12 6 1 540.69 409.86 188.90 o -10 6 1 13438.91 13736.44 686.20 o -8 6 1 14293.43 13270.84 581.76 o -6 6 1 4574.99 4084.49 323.26 o -4 6 1 10149.26 9775.55 593.03 o -2 6 1 13655.54 11573.35 646.07 o 0 6 1 14062.10 12701.42 615.78 o 2 6 1 2088.30 1844.81 236.57 o 4 6 1 137.42 3.68 150.92 o 6 6 1 14581.19 11521.09 1069.58 o 8 6 1 7058.74 7061.14 350.58 o 10 6 1 11115.98 10843.58 605.32 o 12 6 1 1669.71 1651.99 236.31 o 14 6 1 332.35 186.72 179.55 o 16 6 1 5147.27 4574.36 467.68 o 18 6 1 84.52 34.03 232.02 o 20 6 1 31.65 -13.49 230.18 o 22 6 1 3762.09 3459.24 375.86 o 24 6 1 5499.86 5369.85 1565.01 o 26 6 1 108.30 87.62 515.99 o -29 7 1 95.50 -106.79 302.97 o -27 7 1 2637.14 2442.48 461.70 o -25 7 1 881.13 808.41 397.32 o -23 7 1 1321.88 1562.64 397.33 o -21 7 1 2853.00 2349.38 452.38 o -19 7 1 823.40 782.96 348.60 o -17 7 1 4421.89 3901.95 370.25 o -15 7 1 7763.64 7525.85 474.00 o -13 7 1 5.92 -68.77 217.40 o -11 7 1 10724.60 10077.03 670.51 o -9 7 1 4647.09 4162.34 414.26 o -7 7 1 531.22 272.78 209.95 o -5 7 1 8453.05 8471.88 525.34 o -3 7 1 664.78 810.72 227.01 o -1 7 1 840.13 587.83 204.47 o 1 7 1 5761.92 5546.64 372.57 o 3 7 1 1248.53 1051.83 241.69 o 5 7 1 17500.95 15398.36 756.88 o 7 7 1 7150.16 7378.03 489.35 o 9 7 1 2384.63 2157.66 335.05 o 11 7 1 7739.36 7695.92 491.65 o 13 7 1 9712.14 9444.41 741.87 o 15 7 1 796.89 350.42 226.01 o 17 7 1 245.67 108.68 211.26 o 19 7 1 4666.52 4748.25 526.77 o 21 7 1 3021.84 3183.71 458.83 o 23 7 1 3771.02 3606.58 462.49 o 25 7 1 2283.75 2066.67 422.41 o 27 7 1 1266.40 1393.59 368.81 o -30 8 1 621.50 696.20 422.26 o -28 8 1 1334.33 1367.75 490.92 o -26 8 1 5618.27 5815.82 671.12 o -24 8 1 1304.02 907.21 432.70 o -22 8 1 1122.47 1179.98 491.26 o -20 8 1 60.06 -163.72 371.51 o -18 8 1 296.42 17.23 269.57 o -16 8 1 4361.03 4502.92 447.58 o -14 8 1 2564.12 2509.39 397.52 o -12 8 1 1036.60 873.48 314.50 o -10 8 1 8154.23 7871.62 565.57 o -8 8 1 2637.47 2332.71 394.22 o -6 8 1 3246.11 3135.67 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