# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' sy614 in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 494.37 _exptl_crystal_F_000 2480.00 _reflns_d_resolution_high 0.8362 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 31.3617 _cell_length_b 8.1014 _cell_length_c 20.4844 _cell_angle_alpha 90.000 _cell_angle_beta 100.108 _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 6 0 0 9750.64 9682.44 297.33 o 8 0 0 2615.46 3491.79 753.94 o 10 0 0 11888.22 12160.87 1523.28 o 12 0 0 2608.87 2924.25 186.86 o 14 0 0 54000.60 52598.89 835.70 o 16 0 0 2167.42 2544.50 256.76 o 18 0 0 54678.85 59374.21 3784.76 o 20 0 0 2110.17 1436.88 223.43 o 22 0 0 110064.95 121169.48 2060.00 o 24 0 0 7191.36 8115.38 391.51 o 26 0 0 9255.73 9799.20 464.16 o 28 0 0 5158.32 4357.75 580.86 o 30 0 0 24.55 -163.90 186.84 o 32 0 0 17543.53 19267.97 732.30 o 34 0 0 3181.15 2817.75 722.47 o 36 0 0 10542.40 11581.76 614.95 o 3 1 0 1648.09 1358.92 66.60 o 5 1 0 4784.84 5485.49 374.81 o 7 1 0 9175.16 11621.48 310.99 o 9 1 0 1013.62 250.37 82.44 o 11 1 0 11687.58 10944.96 490.76 o 13 1 0 0.46 117.61 149.36 o 15 1 0 14810.52 15108.80 486.92 o 17 1 0 10064.25 9978.20 320.44 o 19 1 0 961.67 886.77 101.84 o 21 1 0 1277.90 1534.62 150.23 o 23 1 0 4827.42 4974.14 192.87 o 25 1 0 1167.91 1090.20 134.85 o 27 1 0 106.09 -97.70 141.11 o 29 1 0 2395.11 2240.27 281.60 o 31 1 0 1253.30 1194.05 182.33 o 33 1 0 49.08 66.20 192.75 o 35 1 0 29.03 -24.63 108.60 o 0 2 0 212837.48 215346.58 3068.52 o 2 2 0 50814.43 52300.97 1325.52 o 4 2 0 64016.50 62589.45 533.46 o 6 2 0 62618.79 63810.67 776.03 o 8 2 0 170010.81 159164.69 2683.71 o 10 2 0 51568.02 47647.93 836.06 o 12 2 0 22487.53 19515.01 404.67 o 14 2 0 84435.05 81288.64 1729.88 o 16 2 0 1624.83 1197.50 149.43 o 18 2 0 18009.66 18539.94 231.89 o 20 2 0 4544.54 5162.02 243.10 o 22 2 0 14607.62 14293.81 246.22 o 24 2 0 19569.11 20153.65 344.91 o 26 2 0 11.31 -78.67 110.61 o 28 2 0 5875.97 5813.74 282.18 o 30 2 0 2801.35 2912.87 269.76 o 32 2 0 9830.58 10466.90 465.66 o 34 2 0 3006.86 2377.97 311.46 o 36 2 0 2993.56 2386.04 369.19 o 1 3 0 1947.06 1733.89 150.95 o 3 3 0 21702.39 21795.79 204.04 o 5 3 0 35.03 35.40 39.19 o 7 3 0 20430.92 19351.41 269.55 o 9 3 0 3940.50 3454.11 123.47 o 11 3 0 4038.59 3453.89 132.20 o 13 3 0 9719.06 10050.05 247.83 o 15 3 0 19827.34 18893.66 383.84 o 17 3 0 15147.96 14610.57 240.27 o 19 3 0 1483.26 1486.59 130.79 o 21 3 0 5925.41 6223.44 221.12 o 23 3 0 1181.14 1167.50 133.46 o 25 3 0 1680.57 1291.06 147.33 o 27 3 0 854.95 850.90 134.86 o 29 3 0 3552.80 3331.02 458.75 o 31 3 0 2155.03 2543.97 262.06 o 33 3 0 2088.84 1662.73 172.58 o 35 3 0 960.87 850.33 190.52 o 0 4 0 19278.91 16967.21 458.90 o 2 4 0 1703.36 1861.10 179.68 o 4 4 0 11073.51 10692.34 247.09 o 6 4 0 29026.68 32275.82 391.57 o 8 4 0 43256.30 43636.15 561.39 o 10 4 0 83409.85 89111.35 1383.27 o 12 4 0 33295.79 32894.23 485.68 o 14 4 0 32655.45 32067.26 417.15 o 16 4 0 410.89 281.23 72.67 o 18 4 0 10123.46 10260.25 280.44 o 20 4 0 1381.71 1276.48 136.35 o 22 4 0 8059.20 7685.67 434.69 o 24 4 0 6732.49 5903.86 464.76 o 26 4 0 1239.47 1154.03 143.16 o 28 4 0 1795.83 1520.12 171.49 o 30 4 0 2971.04 3067.54 418.17 o 32 4 0 2913.67 1943.26 297.73 o 1 5 0 19458.93 20924.61 597.84 o 3 5 0 51952.79 52016.59 637.81 o 5 5 0 1363.91 2966.69 617.10 o 7 5 0 32534.79 34913.06 473.78 o 9 5 0 24273.71 26649.51 789.12 o 11 5 0 4158.96 4651.76 301.11 o 13 5 0 9343.79 8779.84 168.11 o 15 5 0 4486.79 4779.90 203.20 o 17 5 0 7980.03 7767.30 359.97 o 19 5 0 10075.84 10389.32 287.37 o 21 5 0 9974.87 9850.25 330.22 o 23 5 0 4459.27 4044.95 491.22 o 25 5 0 15586.62 16759.16 514.39 o 27 5 0 3131.21 3521.07 469.42 o 29 5 0 4944.30 4714.27 294.89 o 31 5 0 8232.46 8108.49 406.39 o 0 6 0 37213.85 41711.10 1149.18 o 2 6 0 2408.13 4574.91 682.36 o 4 6 0 12391.72 12116.26 260.31 o 6 6 0 32.70 181.58 115.52 o 8 6 0 161.52 241.30 79.09 o 10 6 0 205.80 201.64 73.39 o 12 6 0 26.42 271.64 152.84 o 14 6 0 2895.60 2929.08 214.29 o 16 6 0 272.15 156.84 67.94 o 18 6 0 4181.94 3827.20 470.50 o 20 6 0 1713.57 2362.86 233.32 o 22 6 0 7152.17 7568.53 389.39 o 24 6 0 343.12 216.20 68.42 o 26 6 0 298.42 238.04 61.02 o 28 6 0 86.10 174.98 68.32 o 1 7 0 234.27 697.36 173.76 o 3 7 0 17965.60 19631.48 2373.26 o 5 7 0 1330.60 1427.70 479.90 o 7 7 0 33052.43 34153.05 824.41 o 9 7 0 2.04 439.38 355.90 o 11 7 0 29023.48 29651.53 717.70 o 13 7 0 1529.63 1590.13 183.69 o 15 7 0 11028.28 10884.72 406.79 o 17 7 0 9398.59 15684.04 3496.81 o 19 7 0 64.18 94.63 77.83 o 21 7 0 8677.59 9655.99 494.82 o 23 7 0 1036.20 919.94 110.49 o 25 7 0 6994.03 7251.97 374.86 o 0 8 0 2640.48 3271.43 349.43 o 2 8 0 797.29 1854.49 3022.30 o 4 8 0 550.53 550.29 215.13 o 6 8 0 120.84 557.74 889.64 o 8 8 0 33.00 -110.09 119.58 o 10 8 0 106.17 870.64 1973.34 o 12 8 0 4880.76 8345.48 2481.00 o 14 8 0 630.68 341.64 102.93 o 16 8 0 1336.73 999.31 170.64 o 18 8 0 738.78 1057.67 405.83 o 20 8 0 75.20 172.22 99.16 o 1 9 0 4224.35 3862.88 534.73 o 3 9 0 7706.20 10521.88 4074.53 o 5 9 0 2501.31 2027.37 234.67 o 7 9 0 6310.48 5701.90 390.07 o 9 9 0 844.29 801.39 460.08 o 11 9 0 13391.50 13192.85 462.12 o 13 9 0 553.60 870.03 713.30 o -35 1 1 46.79 -22.30 114.00 o -33 1 1 36517.06 41944.64 8450.52 o -31 1 1 1468.70 1538.08 233.03 o -29 1 1 9205.79 9030.89 775.57 o -27 1 1 6517.24 6794.02 827.33 o -25 1 1 7634.45 7024.60 367.87 o -23 1 1 15664.86 15484.13 301.10 o -21 1 1 2282.22 2194.45 214.06 o -19 1 1 107250.66 121942.91 4188.36 o -17 1 1 618.85 212.09 97.66 o -15 1 1 91108.55 99213.79 1373.56 o -13 1 1 5849.87 6321.13 778.75 o -11 1 1 161309.39 150438.36 788.03 o -9 1 1 20249.44 17565.13 311.66 o -7 1 1 182.43 1764.22 245.85 o -5 1 1 31234.76 32268.79 1165.09 o -3 1 1 580.49 710.23 68.28 o 1 1 1 24642.03 26470.86 445.00 o 3 1 1 118762.28 116467.98 1214.15 o 5 1 1 173944.02 174240.80 3102.67 o 7 1 1 17853.55 18870.51 476.13 o 9 1 1 8805.95 6844.63 274.00 o 11 1 1 9318.54 8837.79 243.09 o 13 1 1 50456.45 51112.42 989.01 o 15 1 1 46.25 23.62 60.71 o 17 1 1 20105.93 20129.04 261.77 o 19 1 1 2133.02 2276.53 167.93 o 21 1 1 20490.20 20842.70 288.51 o 23 1 1 725.60 586.18 84.93 o 25 1 1 3213.79 3351.81 285.00 o 27 1 1 13754.03 14483.98 674.85 o 29 1 1 3821.81 3843.10 675.92 o 31 1 1 492.51 351.73 144.53 o 33 1 1 4011.60 4314.30 344.24 o 35 1 1 4312.38 4350.66 381.55 o -36 2 1 276.87 172.92 143.83 o -34 2 1 892.57 739.80 167.28 o -32 2 1 747.30 539.51 117.07 o -30 2 1 1897.40 2048.94 227.53 o -28 2 1 92.49 56.87 115.55 o -26 2 1 2044.89 2012.81 247.06 o -24 2 1 914.72 982.42 99.48 o -22 2 1 826.91 860.84 79.65 o -20 2 1 952.30 1064.05 96.61 o -18 2 1 5780.26 6118.02 190.36 o -16 2 1 16905.04 18554.02 557.16 o -14 2 1 992.65 1304.43 138.05 o -12 2 1 56946.12 57540.88 2134.52 o -10 2 1 37016.28 36519.69 728.29 o -8 2 1 43455.22 46796.96 2462.10 o -6 2 1 18084.22 16233.17 260.04 o -4 2 1 24807.12 26736.91 740.76 o -2 2 1 3731.94 5338.78 361.08 o 0 2 1 1612.54 5297.93 660.20 o 2 2 1 19526.17 23441.90 841.18 o 4 2 1 442.43 611.02 91.21 o 6 2 1 25288.59 27855.14 1089.48 o 8 2 1 1107.64 779.74 100.50 o 10 2 1 37728.12 35936.25 909.33 o 12 2 1 2095.73 1963.93 135.71 o 14 2 1 9334.95 7939.43 304.08 o 16 2 1 5216.66 4886.52 154.32 o 18 2 1 3395.92 2828.55 155.07 o 20 2 1 4734.48 5301.27 191.13 o 22 2 1 5507.32 5549.14 219.57 o 24 2 1 690.15 453.56 80.70 o 26 2 1 250.07 -7.23 98.97 o 28 2 1 813.95 949.25 129.86 o 30 2 1 1360.49 1313.03 166.91 o 32 2 1 362.86 340.49 94.10 o 34 2 1 802.50 652.95 144.50 o -35 3 1 132.21 122.50 63.85 o -33 3 1 6200.21 6144.59 713.40 o -31 3 1 3194.58 3131.85 360.45 o -29 3 1 3011.15 2834.28 246.28 o -27 3 1 6833.44 6687.48 356.09 o -25 3 1 30297.41 30261.91 815.76 o -23 3 1 7375.28 9340.11 1133.30 o -21 3 1 34204.96 35068.57 673.42 o -19 3 1 30633.59 31050.68 340.73 o -17 3 1 3550.76 3374.62 190.61 o -15 3 1 19041.05 17903.94 278.79 o -13 3 1 20618.95 22739.54 1097.17 o -11 3 1 71302.82 71014.88 1566.72 o -9 3 1 39189.66 36295.63 299.85 o -7 3 1 12837.74 12233.97 389.29 o -5 3 1 22760.01 22513.51 1026.11 o -3 3 1 3450.88 2852.81 128.90 o -1 3 1 749.98 599.92 122.41 o 1 3 1 4450.58 3828.27 194.48 o 3 3 1 22032.33 19605.35 193.62 o 5 3 1 53755.86 56922.44 1488.01 o 7 3 1 21209.14 23064.70 218.05 o 9 3 1 11913.61 12877.86 208.71 o 11 3 1 30302.78 25895.13 284.88 o 13 3 1 32377.43 30912.67 476.45 o 15 3 1 183.59 194.01 49.01 o 17 3 1 7462.93 7182.26 182.66 o 19 3 1 11703.83 11349.73 190.18 o 21 3 1 45.21 42.07 48.03 o 23 3 1 8102.80 8859.91 419.58 o 25 3 1 928.54 609.35 90.91 o 27 3 1 7610.50 7578.99 578.16 o 29 3 1 1053.81 814.91 108.17 o 31 3 1 7.78 56.69 86.36 o 33 3 1 859.81 556.91 211.93 o -32 4 1 2395.64 2195.29 308.21 o -30 4 1 2892.50 2999.32 415.36 o -28 4 1 192.04 87.63 73.51 o -26 4 1 3009.24 2974.16 584.46 o -24 4 1 6582.06 5715.38 460.51 o -22 4 1 1221.04 1200.64 168.52 o -20 4 1 11824.80 12600.42 335.75 o -18 4 1 6370.95 5924.69 173.54 o -16 4 1 10310.31 10650.32 696.84 o -14 4 1 13828.30 15298.11 622.89 o -12 4 1 12857.82 14842.28 2589.83 o -10 4 1 152.08 160.67 46.16 o -8 4 1 24534.46 23817.12 390.33 o -6 4 1 5355.98 4923.86 245.53 o -4 4 1 29814.67 31101.21 502.12 o -2 4 1 84113.45 92798.17 3279.61 o 0 4 1 8536.38 9625.63 206.63 o 2 4 1 63468.48 72169.20 3325.04 o 4 4 1 1479.41 1916.98 222.70 o 6 4 1 9898.53 9068.07 337.47 o 8 4 1 7501.56 7721.56 258.05 o 10 4 1 169.59 145.43 57.16 o 12 4 1 21224.89 21361.18 245.95 o 14 4 1 197.21 151.81 62.50 o 16 4 1 22629.67 22802.77 375.71 o 18 4 1 5906.31 5304.47 193.35 o 20 4 1 31395.37 32988.04 671.96 o 22 4 1 651.15 484.57 105.95 o 24 4 1 9617.49 9594.32 360.74 o 26 4 1 1195.88 1030.08 137.57 o 28 4 1 2138.01 2163.10 296.14 o 30 4 1 8055.73 8237.53 465.75 o 32 4 1 410.50 216.65 86.60 o -31 5 1 907.08 655.42 241.56 o -29 5 1 559.55 350.12 83.91 o -27 5 1 1147.34 1031.71 130.73 o -25 5 1 1119.15 975.98 177.14 o -23 5 1 6225.88 12808.33 2452.07 o -21 5 1 4838.03 4381.17 585.34 o -19 5 1 11292.09 11450.55 265.15 o -17 5 1 42.73 129.50 104.75 o -15 5 1 986.31 1066.40 88.83 o -13 5 1 14.36 31.76 66.35 o -11 5 1 6387.75 6736.70 195.47 o -9 5 1 5302.56 5885.92 376.01 o -7 5 1 2274.68 3023.75 399.62 o -5 5 1 22631.36 24646.45 1527.67 o -3 5 1 4279.58 5561.17 379.05 o -1 5 1 16175.53 16010.53 246.48 o 1 5 1 3664.97 3406.45 197.45 o 3 5 1 21346.44 20773.22 1036.50 o 5 5 1 511.97 474.52 71.22 o 7 5 1 21.90 119.71 74.24 o 9 5 1 795.49 1064.64 96.45 o 11 5 1 203.12 243.10 46.62 o 13 5 1 4327.79 4041.47 204.07 o 15 5 1 926.20 748.65 79.56 o 17 5 1 8862.59 8502.66 290.42 o 19 5 1 1253.32 1106.48 166.56 o 21 5 1 24.29 -127.58 85.06 o 23 5 1 82.25 63.02 79.11 o 25 5 1 245.82 160.36 74.69 o 27 5 1 1519.39 1352.84 178.94 o 29 5 1 275.35 448.51 85.47 o 31 5 1 150.38 44.52 81.61 o -28 6 1 881.19 630.66 178.08 o -26 6 1 9305.38 9847.54 316.49 o -24 6 1 488.04 383.67 68.89 o -22 6 1 14809.33 15815.23 559.53 o -20 6 1 1216.30 1237.37 135.64 o -18 6 1 529.91 1436.61 737.43 o -16 6 1 6254.64 6618.15 392.24 o -14 6 1 2.80 57.57 89.90 o -12 6 1 23417.53 23170.24 655.87 o -10 6 1 1519.12 3025.46 462.50 o -8 6 1 26588.78 33646.11 3230.38 o -6 6 1 1364.49 2074.59 293.48 o -4 6 1 24170.48 25698.79 386.77 o -2 6 1 15972.47 16807.05 834.37 o 0 6 1 4025.32 4749.72 255.32 o 2 6 1 19809.84 19323.73 331.43 o 4 6 1 1414.61 1891.36 299.81 o 6 6 1 13187.99 13573.69 278.12 o 8 6 1 18937.46 19146.86 354.03 o 10 6 1 22343.69 22003.07 470.56 o 12 6 1 13532.25 13679.51 481.08 o 14 6 1 7837.88 7245.98 312.87 o 16 6 1 10725.69 10246.41 558.34 o 18 6 1 2482.69 2308.40 356.72 o 20 6 1 12660.26 13300.63 342.19 o 22 6 1 7225.30 6459.66 395.95 o 24 6 1 10701.95 11007.45 321.39 o 26 6 1 7883.53 7621.09 439.11 o 28 6 1 3374.25 3438.81 456.83 o -25 7 1 1.36 -25.09 78.86 o -23 7 1 2119.78 2249.50 246.59 o -21 7 1 406.39 287.08 69.17 o -19 7 1 2124.25 2181.25 236.65 o -17 7 1 434.01 394.95 260.91 o -15 7 1 1214.23 1065.47 184.63 o -13 7 1 4544.60 11744.76 6386.64 o -11 7 1 206.19 116.93 52.79 o -9 7 1 807.42 592.51 129.11 o -7 7 1 75.35 823.19 330.42 o -5 7 1 2311.13 2187.06 403.50 o -3 7 1 3585.24 3593.98 638.42 o -1 7 1 10319.16 9509.93 863.09 o 1 7 1 260.76 415.82 176.03 o 3 7 1 4621.58 4956.22 455.57 o 5 7 1 320.90 886.47 2331.96 o 7 7 1 43.85 13.59 85.52 o 9 7 1 2759.22 2806.90 337.85 o 11 7 1 3029.57 2734.30 407.74 o 13 7 1 1556.39 1369.76 169.22 o 15 7 1 650.52 466.38 113.00 o 17 7 1 553.17 235.23 94.15 o 19 7 1 1304.25 1297.51 146.93 o 21 7 1 1825.92 1363.72 151.26 o 23 7 1 1368.74 1303.40 262.40 o 25 7 1 969.77 823.70 133.35 o -20 8 1 1550.22 1359.04 162.65 o -18 8 1 4707.65 4348.61 464.18 o -16 8 1 10536.92 9943.21 626.08 o -14 8 1 51.32 43.45 45.73 o -12 8 1 12593.58 13037.33 677.52 o -10 8 1 7193.88 7774.47 436.32 o -8 8 1 17516.28 18780.09 539.73 o -6 8 1 2114.40 2783.31 669.36 o -4 8 1 17081.57 22054.96 4317.43 o -2 8 1 4520.34 4554.31 743.34 o 0 8 1 2887.57 3320.20 553.87 o 2 8 1 17196.12 24562.21 6016.08 o 4 8 1 399.21 303.67 197.60 o 6 8 1 22864.38 26208.70 1288.88 o 8 8 1 5239.90 4916.60 406.04 o 10 8 1 34262.33 36943.39 633.11 o 12 8 1 3822.26 3920.03 365.35 o 14 8 1 5239.86 5021.34 646.75 o 16 8 1 9854.75 10494.88 396.95 o 18 8 1 6.58 170.45 61.86 o 20 8 1 9039.44 9150.86 610.96 o -13 9 1 865.38 611.76 103.47 o -11 9 1 0.75 149.17 98.98 o -9 9 1 52.60 55.68 104.72 o -7 9 1 0.02 114.53 61.52 o -5 9 1 11268.35 13535.33 1385.27 o -3 9 1 2108.08 1720.62 301.14 o -1 9 1 15379.93 16389.21 595.35 o 1 9 1 1846.11 4504.63 2506.67 o 3 9 1 4879.19 4685.34 595.80 o 5 9 1 3.26 441.25 378.75 o 7 9 1 114.32 -13.02 112.78 o 9 9 1 140.46 218.87 121.43 o 11 9 1 1778.87 1846.09 258.57 o 13 9 1 28.36 3.86 96.18 o -36 0 2 352.78 318.62 119.32 o -34 0 2 13553.87 15584.18 621.51 o -32 0 2 2089.18 1683.57 312.06 o -30 0 2 7101.00 6743.46 1092.88 o -28 0 2 16800.90 16609.53 812.28 o -26 0 2 4993.92 4607.72 393.22 o -24 0 2 3743.42 4415.15 543.57 o -22 0 2 7791.10 8676.93 519.90 o -20 0 2 37708.89 39469.61 3536.94 o -16 0 2 42123.44 42607.41 582.35 o -14 0 2 5696.98 5943.33 304.02 o -12 0 2 26180.94 26934.59 323.84 o -10 0 2 6807.92 6729.15 457.95 o -8 0 2 4996.06 5771.58 732.34 o -6 0 2 123656.16 127442.31 1309.56 o -4 0 2 1724.19 1547.21 220.28 o 4 0 2 53655.96 49220.94 463.83 o 6 0 2 22200.60 23971.31 1393.80 o 8 0 2 19589.06 21097.03 522.40 o 10 0 2 1761.20 1003.55 288.79 o 12 0 2 4384.47 3887.27 283.75 o 14 0 2 487.73 53.70 86.60 o 16 0 2 74859.27 79377.66 1259.39 o 18 0 2 72599.56 74034.49 1260.63 o 20 0 2 7275.27 7659.19 316.71 o 22 0 2 23857.01 25710.56 801.98 o 24 0 2 1402.54 1654.48 148.45 o 26 0 2 16849.01 18555.34 689.69 o 28 0 2 8125.49 9484.51 1239.73 o 30 0 2 4446.58 4520.34 1137.46 o 32 0 2 12477.06 13770.80 641.83 o 34 0 2 418.03 295.02 206.51 o 36 0 2 2228.66 2824.96 452.36 o -37 1 2 1688.25 1542.09 194.21 o -35 1 2 37.48 -25.28 105.78 o 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