# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' oka0303 in P2(1)/c 2003/06/08 8:17:29 013 KENX' _shelx_refln_list_code 4 _shelx_F_calc_maximum 528.25 _exptl_crystal_F_000 888.00 _reflns_d_resolution_high 0.7504 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 7.3136 _cell_length_b 10.1125 _cell_length_c 18.7166 _cell_angle_alpha 90.000 _cell_angle_beta 93.784 _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 7451.46 7702.87 206.43 o 2 0 0 158930.81 173390.64 1411.80 o 3 0 0 47813.70 50552.17 919.19 o 4 0 0 5652.91 5650.73 370.42 o 5 0 0 18130.41 17901.04 736.05 o 6 0 0 212.77 361.71 174.30 o 7 0 0 4562.07 4797.86 344.31 o 8 0 0 768.53 906.04 307.28 o 1 1 0 61236.26 66480.84 1509.74 o 2 1 0 17916.66 18988.08 320.61 o 3 1 0 17630.37 18658.80 394.24 o 4 1 0 12961.65 13524.96 396.70 o 5 1 0 281.44 395.80 108.80 o 6 1 0 6365.60 6761.77 292.69 o 7 1 0 403.76 345.62 143.64 o 8 1 0 1333.88 1878.16 413.97 o 9 1 0 687.02 703.19 317.62 o 0 2 0 19488.08 18146.71 251.43 o 1 2 0 8670.67 9336.54 629.40 o 2 2 0 12229.89 13365.50 625.02 o 3 2 0 10854.90 10995.33 412.87 o 4 2 0 861.12 938.83 83.59 o 5 2 0 4318.84 4137.64 173.76 o 6 2 0 3.16 22.62 77.96 o 7 2 0 1266.99 1216.54 209.62 o 8 2 0 239.59 323.61 238.56 o 9 2 0 292.44 152.98 209.68 o 1 3 0 1671.08 1738.99 68.15 o 2 3 0 1065.82 1008.24 63.21 o 3 3 0 1597.06 1615.70 74.21 o 4 3 0 819.22 813.76 62.60 o 5 3 0 171.01 220.51 98.50 o 6 3 0 3.49 53.33 80.45 o 7 3 0 0.95 30.10 101.24 o 8 3 0 31.27 182.89 196.56 o 9 3 0 0.19 156.44 206.07 o 0 4 0 8790.36 8757.76 246.36 o 1 4 0 1780.64 1867.03 80.98 o 2 4 0 5458.94 5159.91 175.10 o 3 4 0 64.40 63.22 34.19 o 4 4 0 2554.61 2251.53 155.51 o 5 4 0 1404.85 1227.20 187.72 o 6 4 0 2.36 21.42 83.35 o 7 4 0 482.21 545.77 167.07 o 8 4 0 205.27 343.47 152.82 o 1 5 0 29450.26 31239.12 570.44 o 2 5 0 3092.32 2983.04 222.86 o 3 5 0 9658.63 9342.09 310.36 o 4 5 0 8287.01 7571.68 295.46 o 5 5 0 277.31 260.75 91.90 o 6 5 0 4084.58 3660.80 414.77 o 7 5 0 480.52 578.84 175.95 o 8 5 0 506.96 415.78 162.50 o 0 6 0 8731.05 8253.55 454.97 o 1 6 0 2026.25 2012.58 109.22 o 2 6 0 10569.26 9944.00 328.86 o 3 6 0 6849.25 6320.44 478.44 o 4 6 0 1912.71 1642.03 167.92 o 5 6 0 7718.55 6850.55 317.22 o 6 6 0 141.57 212.08 134.25 o 7 6 0 2278.93 2164.80 399.04 o 8 6 0 818.14 549.39 223.11 o 1 7 0 7036.51 7196.09 283.39 o 2 7 0 1630.11 1672.23 164.53 o 3 7 0 4176.22 3932.17 245.53 o 4 7 0 6032.27 5610.41 297.70 o 5 7 0 454.95 460.23 128.54 o 6 7 0 3631.24 3354.51 447.31 o 7 7 0 279.73 220.99 140.72 o 8 7 0 834.57 1060.24 346.46 o 0 8 0 2759.61 2295.64 344.70 o 1 8 0 185.87 174.86 78.63 o 2 8 0 2308.02 2325.88 202.03 o 3 8 0 1620.92 1809.86 202.79 o 4 8 0 730.92 812.61 162.99 o 5 8 0 1800.61 1828.68 220.18 o 6 8 0 0.95 60.71 128.43 o 7 8 0 643.72 665.52 202.58 o 1 9 0 817.35 875.71 203.36 o 2 9 0 3.71 26.79 79.73 o 3 9 0 890.94 745.52 158.71 o 4 9 0 145.57 96.21 102.98 o 5 9 0 173.06 337.26 159.26 o 6 9 0 323.92 400.90 178.50 o 0 10 0 25.32 -8.38 132.58 o 1 10 0 102.50 114.36 113.55 o 2 10 0 26.52 127.55 146.41 o 3 10 0 116.56 169.67 108.36 o 4 10 0 91.70 84.50 110.07 o 5 10 0 8.09 63.27 140.13 o 6 10 0 58.02 107.27 161.50 o 1 11 0 1008.87 1168.65 257.47 o 2 11 0 375.08 647.06 205.06 o 3 11 0 104.02 89.60 114.79 o 4 11 0 482.72 784.92 239.25 o 5 11 0 26.37 129.84 229.30 o 0 12 0 1240.76 2125.91 496.92 o 1 12 0 118.39 161.14 144.42 o 2 12 0 608.11 656.97 205.93 o 3 12 0 559.26 594.86 203.55 o 1 13 0 1026.50 1643.79 475.93 o 2 13 0 232.37 116.44 211.67 o -8 1 1 412.27 504.68 264.30 o -7 1 1 440.96 365.06 202.02 o -6 1 1 471.91 609.93 152.08 o -5 1 1 3529.66 3365.32 235.36 o -4 1 1 669.16 731.37 120.48 o -3 1 1 4193.01 4017.47 276.30 o -2 1 1 762.05 807.06 84.78 o -1 1 1 2885.71 3792.09 254.29 o 0 1 1 38535.24 36995.94 1047.76 o 1 1 1 309.47 379.33 26.27 o 2 1 1 55528.25 60536.03 1921.07 o 3 1 1 378.07 454.20 65.66 o 4 1 1 6957.18 7082.57 232.82 o 5 1 1 2504.55 2600.09 166.42 o 6 1 1 44.55 53.23 70.74 o 7 1 1 1416.74 1761.43 244.96 o 8 1 1 64.20 161.11 192.11 o -9 2 1 1002.89 1294.78 377.37 o -8 2 1 298.00 288.40 142.74 o -7 2 1 2480.22 2335.23 251.32 o -6 2 1 5140.77 4737.87 252.59 o -5 2 1 1517.82 1570.26 105.83 o -4 2 1 15346.81 15075.04 494.23 o -3 2 1 2398.99 2483.08 139.80 o -2 2 1 19348.74 21907.12 963.42 o -1 2 1 15315.00 15239.35 486.81 o 0 2 1 2161.46 1830.57 61.81 o 1 2 1 22801.76 26350.85 1845.00 o 2 2 1 992.11 954.28 50.62 o 3 2 1 11798.21 11930.16 356.52 o 4 2 1 8152.19 8014.25 245.59 o 5 2 1 3513.27 3256.34 156.56 o 6 2 1 4915.06 4591.20 431.44 o 7 2 1 1.55 20.46 93.83 o 8 2 1 1691.13 1795.02 285.13 o 9 2 1 291.64 674.41 273.75 o -9 3 1 179.88 279.34 259.93 o -8 3 1 2056.14 2400.93 293.77 o -7 3 1 2595.24 2328.17 270.12 o -6 3 1 2213.93 2103.32 223.71 o -5 3 1 12409.15 12540.65 885.98 o -4 3 1 15.71 71.00 32.32 o -3 3 1 25715.04 25832.81 751.00 o -2 3 1 12386.96 12507.30 211.06 o -1 3 1 13083.64 12505.87 519.46 o 0 3 1 46676.82 48461.43 599.20 o 1 3 1 22.76 91.83 52.48 o 2 3 1 38136.82 37446.12 896.81 o 3 3 1 5171.86 5059.52 158.26 o 4 3 1 10397.84 10321.93 225.34 o 5 3 1 8206.32 7132.45 347.60 o 6 3 1 726.65 794.22 167.40 o 7 3 1 3945.21 3777.45 311.07 o 8 3 1 125.44 370.83 248.41 o 9 3 1 848.58 1212.72 274.12 o -8 4 1 484.99 773.34 208.41 o -7 4 1 1744.85 1534.24 239.80 o -6 4 1 5185.81 4678.77 332.47 o -5 4 1 449.43 476.59 136.24 o -4 4 1 18299.69 16407.88 404.37 o -3 4 1 2435.58 2447.47 114.12 o -2 4 1 21596.43 20444.36 878.47 o -1 4 1 33189.43 34441.18 983.61 o 0 4 1 9729.01 9346.68 180.79 o 1 4 1 55575.66 58898.31 1206.67 o 2 4 1 514.89 544.34 83.38 o 3 4 1 32404.68 31644.38 644.16 o 4 4 1 5844.17 5223.14 226.78 o 5 4 1 3889.26 3421.45 329.88 o 6 4 1 6245.65 5718.66 360.49 o 7 4 1 13.37 47.53 105.16 o 8 4 1 1788.48 1907.96 423.61 o -8 5 1 547.61 413.12 151.17 o -7 5 1 1010.67 1008.91 365.65 o -6 5 1 348.04 382.57 142.64 o -5 5 1 4165.48 3523.06 223.75 o -4 5 1 483.96 472.61 103.58 o -3 5 1 9777.75 8899.42 305.62 o -2 5 1 5716.53 5530.06 153.75 o -1 5 1 10140.82 10607.09 428.32 o 0 5 1 15924.97 15434.46 258.51 o 1 5 1 1387.33 1504.17 81.07 o 2 5 1 13510.67 13200.61 820.63 o 3 5 1 2406.49 2537.82 246.97 o 4 5 1 4957.32 4172.11 220.93 o 5 5 1 3523.75 3428.83 216.28 o 6 5 1 467.64 459.59 148.94 o 7 5 1 1450.36 1342.98 323.87 o 8 5 1 19.56 129.40 171.03 o -8 6 1 212.18 170.93 171.57 o -7 6 1 53.22 49.85 120.43 o -6 6 1 545.72 622.43 139.18 o -5 6 1 119.69 117.53 80.82 o -4 6 1 1178.17 1101.44 151.19 o -3 6 1 1441.24 1386.27 157.48 o -2 6 1 1072.48 1064.81 130.91 o -1 6 1 2688.34 2548.82 121.84 o 0 6 1 184.95 263.27 52.24 o 1 6 1 1869.07 1776.67 96.71 o 2 6 1 6.80 76.57 57.75 o 3 6 1 919.99 832.42 129.81 o 4 6 1 126.62 152.70 78.29 o 5 6 1 445.10 454.27 119.62 o 6 6 1 194.36 175.77 128.34 o 7 6 1 95.27 141.26 118.69 o 8 6 1 117.35 138.53 172.12 o -8 7 1 219.84 292.97 222.79 o -7 7 1 8.62 89.75 128.80 o -6 7 1 489.06 535.44 175.71 o -5 7 1 306.95 489.70 130.68 o -4 7 1 103.41 117.15 89.95 o -3 7 1 1008.89 1013.10 152.53 o -2 7 1 56.00 152.88 71.57 o -1 7 1 380.61 407.36 94.18 o 0 7 1 520.37 452.59 73.00 o 1 7 1 17.86 7.20 47.51 o 2 7 1 427.85 403.52 101.07 o 3 7 1 205.98 300.50 102.66 o 4 7 1 144.58 301.43 104.21 o 5 7 1 421.96 462.80 128.13 o 6 7 1 1.93 9.89 103.16 o 7 7 1 159.30 250.69 148.83 o 8 7 1 80.38 194.94 193.31 o -7 8 1 483.20 644.43 212.01 o -6 8 1 652.94 941.48 229.72 o -5 8 1 155.53 280.27 116.62 o -4 8 1 2702.46 2748.46 241.36 o -3 8 1 435.51 538.39 127.88 o -2 8 1 3374.08 3099.90 215.22 o -1 8 1 4141.16 3979.80 227.47 o 0 8 1 983.33 1003.18 191.59 o 1 8 1 5467.83 5499.78 270.81 o 2 8 1 174.99 188.83 91.90 o 3 8 1 3079.14 3308.39 245.09 o 4 8 1 1133.50 1268.11 187.25 o 5 8 1 401.54 475.54 169.25 o 6 8 1 1010.77 1221.23 341.16 o 7 8 1 2.61 32.77 134.85 o -6 9 1 387.78 599.51 205.95 o -5 9 1 1837.30 2194.62 254.49 o -4 9 1 8.33 64.78 91.49 o -3 9 1 4290.97 4689.33 329.13 o -2 9 1 2663.07 2687.20 219.58 o -1 9 1 3390.89 3129.85 305.70 o 0 9 1 7130.05 7239.11 447.26 o 1 9 1 177.95 256.47 124.60 o 2 9 1 6253.41 6470.10 330.49 o 3 9 1 914.43 985.03 175.18 o 4 9 1 2198.95 2534.24 260.95 o 5 9 1 1587.40 2104.54 298.95 o 6 9 1 108.49 272.71 171.49 o 7 9 1 698.39 967.75 365.15 o -6 10 1 882.87 929.71 255.95 o -5 10 1 43.01 140.12 128.79 o -4 10 1 2541.17 2531.74 324.57 o -3 10 1 739.55 628.06 194.54 o -2 10 1 2513.35 2597.95 379.85 o -1 10 1 4332.18 4343.40 379.24 o 0 10 1 546.25 951.79 227.03 o 1 10 1 6987.21 6750.94 467.61 o 2 10 1 27.20 98.54 105.57 o 3 10 1 3948.07 3834.66 346.46 o 4 10 1 772.01 1036.80 205.65 o 5 10 1 821.85 865.29 228.49 o 6 10 1 868.53 1023.83 308.75 o -5 11 1 763.36 917.94 342.69 o -4 11 1 12.36 133.61 148.42 o -3 11 1 1215.82 1236.84 260.52 o -2 11 1 664.71 626.89 207.56 o -1 11 1 688.34 540.70 192.02 o 0 11 1 1907.29 1805.39 308.02 o 1 11 1 26.29 -7.95 110.77 o 2 11 1 1935.52 1912.47 302.59 o 3 11 1 174.08 155.71 140.86 o 5 11 1 430.38 730.66 328.46 o -4 12 1 132.03 394.32 266.66 o -3 12 1 33.42 106.84 129.31 o -2 12 1 105.03 287.65 143.09 o -1 12 1 80.63 195.87 147.80 o 0 12 1 25.05 61.15 114.35 o 1 12 1 73.12 9.19 103.02 o 2 12 1 3.68 131.80 138.22 o 3 12 1 82.10 136.57 143.55 o 0 13 1 13.11 63.37 202.21 o 1 13 1 0.55 147.12 218.27 o 2 13 1 6.74 180.40 207.12 o -8 0 2 2828.80 2889.13 345.08 o -7 0 2 1344.14 1781.87 354.08 o -6 0 2 4663.77 4433.54 428.49 o -5 0 2 12026.19 11718.14 614.17 o -4 0 2 1037.05 1366.63 208.15 o -3 0 2 42080.38 43331.71 903.55 o -2 0 2 1359.81 1566.32 165.68 o -1 0 2 88541.16 106138.16 720.69 o 0 0 2 67982.57 64879.95 1021.34 o 1 0 2 27999.08 27958.89 1637.90 o 2 0 2 279043.59 309067.25 9021.67 o 3 0 2 1422.66 1542.22 144.12 o 4 0 2 79594.80 85598.27 1009.72 o 5 0 2 6276.48 6589.15 325.52 o 6 0 2 7747.36 7339.82 386.71 o 7 0 2 4637.69 5221.47 367.62 o -9 1 2 1237.11 1470.00 413.24 o -8 1 2 32.96 109.94 187.69 o -7 1 2 3664.73 3825.70 264.39 o -6 1 2 3378.82 3162.23 220.72 o -5 1 2 2555.68 2673.94 316.95 o -4 1 2 16880.36 17626.03 968.16 o -3 1 2 242.76 219.64 58.69 o -2 1 2 22574.72 25138.21 1244.62 o -1 1 2 15493.79 17403.34 628.08 o 0 1 2 36345.13 44401.75 1958.12 o 1 1 2 45283.44 46951.06 352.52 o 2 1 2 3220.07 3181.11 96.76 o 3 1 2 39892.97 41096.14 1218.84 o 4 1 2 3358.85 3238.05 137.14 o 5 1 2 10430.49 10556.96 350.08 o 6 1 2 4403.32 4556.64 296.80 o 7 1 2 622.13 708.71 185.48 o 8 1 2 1783.76 2065.91 300.31 o -8 2 2 1054.50 1228.49 236.27 o -7 2 2 915.10 1153.80 213.06 o -6 2 2 1388.86 1537.52 173.80 o -5 2 2 3093.96 3232.03 260.36 o -4 2 2 873.76 934.95 109.29 o -3 2 2 5854.24 6321.38 581.61 o -2 2 2 715.79 747.70 64.54 o -1 2 2 26931.65 28472.42 716.42 o 0 2 2 4806.83 4997.90 133.42 o 1 2 2 32388.78 36449.59 1773.47 o 2 2 2 17918.79 17687.77 365.18 o 3 2 2 39.27 46.12 28.24 o 4 2 2 9618.20 9634.71 344.37 o 5 2 2 3189.35 3144.68 155.15 o 6 2 2 1005.57 842.45 160.11 o 7 2 2 1487.10 1774.50 375.40 o 8 2 2 34.97 200.10 141.18 o 9 2 2 326.33 613.35 308.20 o -9 3 2 46.42 21.85 207.95 o -8 3 2 106.45 120.50 130.06 o -7 3 2 26.18 114.68 107.80 o -6 3 2 251.22 350.30 133.67 o -5 3 2 5.41 21.42 62.07 o -4 3 2 214.24 217.87 58.46 o -3 3 2 28.11 28.44 33.52 o -2 3 2 160.56 214.61 43.92 o -1 3 2 8128.03 8398.59 302.60 o 0 3 2 14.23 24.35 24.60 o 1 3 2 15.87 54.84 35.05 o 2 3 2 217.38 245.14 42.34 o 3 3 2 1002.17 1025.19 62.07 o 4 3 2 144.57 163.26 51.76 o 5 3 2 14.92 30.11 66.39 o 6 3 2 192.64 160.07 101.79 o 7 3 2 6.44 -5.53 145.93 o 8 3 2 18.98 62.24 131.85 o 9 3 2 0.17 133.92 154.50 o -8 4 2 204.05 133.17 137.17 o -7 4 2 35.25 44.70 113.10 o -6 4 2 1019.50 1034.93 196.30 o -5 4 2 955.06 883.35 131.85 o -4 4 2 276.54 368.68 71.88 o -3 4 2 6053.43 5188.48 197.17 o -2 4 2 3149.30 3192.57 123.67 o -1 4 2 3323.58 3127.75 115.74 o 0 4 2 9589.09 9598.98 287.13 o 1 4 2 761.45 865.40 55.68 o 2 4 2 9182.05 8758.78 465.76 o 3 4 2 8.03 49.78 36.09 o 4 4 2 2319.37 2363.26 155.03 o 5 4 2 51.18 90.37 82.61 o 6 4 2 614.67 509.13 148.42 o 7 4 2 228.67 315.35 139.48 o 8 4 2 7.87 -32.06 170.12 o 9 4 2 98.61 75.72 220.00 o -8 5 2 33.22 39.26 102.06 o -7 5 2 1771.23 1962.36 381.49 o -6 5 2 837.19 875.59 194.08 o -5 5 2 3308.66 3052.53 210.84 o -4 5 2 10274.42 9424.25 336.58 o -3 5 2 19.70 85.39 57.09 o -2 5 2 22108.06 21325.91 798.44 o -1 5 2 9130.36 8858.97 355.05 o 0 5 2 6894.88 6615.09 176.84 o 1 5 2 22755.17 24077.58 543.22 o 2 5 2 497.55 669.32 100.24 o 3 5 2 15077.91 14630.06 417.73 o 4 5 2 340.14 414.59 94.94 o 5 5 2 5263.24 4929.22 252.42 o 6 5 2 1584.51 1722.35 237.26 o 7 5 2 426.36 407.83 148.34 o -8 6 2 1662.71 1695.25 395.59 o -7 6 2 110.24 278.08 150.82 o -6 6 2 4536.45 4659.63 344.20 o -5 6 2 4819.66 4131.72 256.42 o -4 6 2 3269.82 3103.11 216.25 o -3 6 2 17839.79 17710.95 467.99 o -2 6 2 704.60 786.20 113.27 o -1 6 2 14381.56 14189.18 430.26 o 0 6 2 10943.67 10557.20 238.75 o 1 6 2 3961.49 3731.98 195.51 o 2 6 2 7586.57 7147.88 340.85 o 3 6 2 154.12 125.05 73.73 o 4 6 2 6171.63 5580.22 271.47 o 5 6 2 1689.26 1919.75 249.43 o 6 6 2 1551.15 1708.52 339.92 o 7 6 2 2061.17 2641.30 407.59 o 8 6 2 21.61 -35.41 148.23 o -8 7 2 147.20 131.77 216.63 o -7 7 2 2059.23 2031.75 418.60 o -6 7 2 1668.91 1461.78 198.96 o -5 7 2 3240.79 3260.83 248.70 o -4 7 2 7731.89 7299.83 342.92 o -3 7 2 73.52 163.80 80.16 o -2 7 2 15188.17 15398.04 521.08 o -1 7 2 2952.34 2972.85 188.15 o 0 7 2 5476.41 5461.06 238.58 o 1 7 2 7699.26 7396.56 305.32 o 2 7 2 346.28 384.22 98.48 o 3 7 2 6017.35 5798.67 612.76 o 4 7 2 363.24 418.16 117.48 o 5 7 2 2794.36 2792.52 279.63 o 6 7 2 1507.39 1847.02 374.34 o 7 7 2 483.37 315.18 144.14 o -7 8 2 122.36 128.05 146.48 o -6 8 2 624.16 726.57 163.00 o -5 8 2 1250.53 1386.69 209.21 o -4 8 2 384.10 566.53 139.00 o -3 8 2 3743.94 3877.12 257.45 o -2 8 2 211.74 152.82 85.49 o -1 8 2 3408.50 3613.06 216.93 o 0 8 2 2123.81 2086.59 233.87 o 1 8 2 731.47 804.53 132.89 o 2 8 2 2519.96 2521.14 206.26 o 3 8 2 2.19 90.75 79.61 o 4 8 2 1663.09 1788.12 214.18 o 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