# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_s92 _shelx_title ' 02SRC154 in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 622.68 _exptl_crystal_F_000 2368.00 _reflns_d_resolution_high 0.9502 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 26.8598 _cell_length_b 10.0338 _cell_length_c 22.9758 _cell_angle_alpha 90.000 _cell_angle_beta 124.152 _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 4 0 0 49334.42 43235.84 1984.71 o 6 0 0 108988.72 97016.68 4568.15 o 8 0 0 7.24 0.45 214.63 o 10 0 0 38716.61 36733.56 3020.85 o 12 0 0 46379.69 45791.93 3412.34 o 14 0 0 344.22 106.64 150.10 o 16 0 0 51313.62 52399.39 5156.85 o 18 0 0 9238.53 8450.38 794.99 o 20 0 0 2212.39 2726.08 317.27 o 22 0 0 6999.76 7653.72 544.31 o 1 1 0 3872.55 4013.30 394.92 o 3 1 0 606.77 882.31 78.84 o 5 1 0 144901.16 138638.70 5335.36 o 7 1 0 3973.21 3909.66 176.29 o 9 1 0 188.78 54.38 54.57 o 11 1 0 4166.76 4284.40 232.80 o 13 1 0 15951.89 15567.35 631.81 o 15 1 0 8.11 -35.68 124.20 o 17 1 0 552.39 536.01 162.17 o 19 1 0 2757.50 2229.35 197.28 o 21 1 0 447.72 110.03 190.08 o 23 1 0 237.40 260.48 309.30 o 0 2 0 184.89 484.99 83.63 o 2 2 0 1927.16 2051.65 103.43 o 4 2 0 1746.36 1716.65 97.50 o 6 2 0 20639.42 20172.69 1353.29 o 8 2 0 57.45 1545.60 783.31 o 10 2 0 2272.76 2028.67 103.35 o 12 2 0 8600.71 7888.61 279.92 o 14 2 0 1890.34 1706.19 138.39 o 16 2 0 3652.60 3089.37 220.20 o 18 2 0 2.71 65.05 129.31 o 20 2 0 46.69 -82.57 146.30 o 22 2 0 6664.67 6214.88 343.66 o 1 3 0 25108.78 28549.45 1350.48 o 3 3 0 54296.86 57290.27 2435.31 o 5 3 0 89.24 73.70 63.58 o 7 3 0 48519.00 52382.50 1505.21 o 9 3 0 35901.22 38962.18 1496.84 o 11 3 0 1324.35 1153.48 93.61 o 13 3 0 15050.84 15435.17 1616.31 o 15 3 0 176.80 171.25 211.15 o 17 3 0 18903.04 19270.56 1061.61 o 19 3 0 5534.88 5332.04 600.33 o 21 3 0 2851.35 2550.79 201.69 o 0 4 0 2895.21 2454.65 313.65 o 2 4 0 597.40 539.42 70.67 o 4 4 0 19585.59 20869.51 777.40 o 6 4 0 11786.21 12127.69 533.09 o 8 4 0 984.82 1024.29 97.15 o 10 4 0 14731.41 14788.72 398.38 o 12 4 0 8256.50 8280.24 535.41 o 14 4 0 2032.66 1517.53 197.85 o 16 4 0 1797.60 1858.03 161.47 o 18 4 0 8583.77 7778.77 753.44 o 20 4 0 150.74 319.34 300.68 o 1 5 0 1493.37 1743.35 150.79 o 3 5 0 421.32 553.38 101.61 o 5 5 0 288.89 187.58 76.00 o 7 5 0 596.42 600.32 135.33 o 9 5 0 30.97 0.00 200.32 o 11 5 0 1720.48 1750.24 326.24 o 13 5 0 2218.32 1813.20 337.68 o 15 5 0 367.62 209.08 221.96 o 17 5 0 581.70 301.05 401.79 o 19 5 0 1189.73 953.43 834.48 o 0 6 0 14539.77 14383.47 1567.66 o 2 6 0 22818.92 25444.42 934.87 o 4 6 0 43904.69 50442.84 1718.67 o 6 6 0 31042.69 33905.68 1714.84 o 8 6 0 645.80 661.98 96.13 o 10 6 0 18523.13 18858.85 1462.92 o 12 6 0 31048.68 32337.71 1616.45 o 14 6 0 10400.43 9972.09 874.55 o 16 6 0 4463.56 4519.49 380.49 o 18 6 0 34.79 -758.93 505.96 o 1 7 0 2369.01 2785.68 136.08 o 3 7 0 2535.18 2598.39 133.46 o 5 7 0 2357.88 2349.38 163.66 o 7 7 0 7232.45 6881.29 320.20 o 13 7 0 5448.24 6933.42 666.21 o 15 7 0 237.36 -220.93 441.85 o 17 7 0 159.49 840.21 527.70 o 0 8 0 2937.06 3267.88 262.07 o 2 8 0 937.10 942.72 124.41 o 4 8 0 3989.11 4096.19 208.65 o 6 8 0 4433.22 4476.87 275.98 o 8 8 0 1073.58 906.23 152.16 o 10 8 0 3104.22 3110.27 772.10 o 12 8 0 964.60 1359.90 499.09 o 14 8 0 730.25 1433.16 600.96 o 1 9 0 1789.71 1967.17 173.97 o 3 9 0 9149.46 10198.75 473.80 o 5 9 0 71.36 -22.16 335.27 o 7 9 0 9696.34 9246.28 464.23 o 9 9 0 7042.96 7613.41 926.63 o 11 9 0 216.24 97.53 337.43 o 0 10 0 1588.27 2564.12 477.34 o 2 10 0 284.25 65.93 279.31 o 4 10 0 902.43 1104.47 207.43 o 6 10 0 92.77 133.68 197.89 o -23 1 1 60.56 286.13 199.08 o -21 1 1 4055.56 3929.82 573.68 o -19 1 1 2732.35 2507.72 220.90 o -17 1 1 6768.69 6110.83 426.11 o -15 1 1 39886.00 41898.32 2526.16 o -13 1 1 4646.99 4335.24 194.30 o -11 1 1 15152.55 13186.96 438.83 o -9 1 1 29195.63 27163.98 749.11 o -7 1 1 1403.50 1409.61 90.05 o -5 1 1 9462.31 10101.89 593.97 o -3 1 1 61803.21 58763.15 2403.49 o -1 1 1 290.16 663.98 80.93 o 1 1 1 57168.25 46361.88 17244.26 o 3 1 1 1.38 205.82 110.46 o 5 1 1 5296.01 5316.14 659.45 o 7 1 1 5710.71 4975.74 274.93 o 9 1 1 178.76 189.37 59.17 o 11 1 1 5436.87 4659.79 220.57 o 13 1 1 8037.13 7875.10 478.15 o 15 1 1 912.72 824.30 110.26 o 17 1 1 220.28 173.12 127.91 o 19 1 1 2308.18 2339.13 169.79 o 21 1 1 4770.73 4556.94 258.58 o -22 2 1 3266.37 3160.12 528.88 o -20 2 1 2212.38 2052.75 179.21 o -18 2 1 368.55 372.67 129.56 o -16 2 1 2522.92 2172.59 150.80 o -14 2 1 4244.75 3757.89 308.14 o -12 2 1 8411.63 7790.95 474.19 o -10 2 1 1185.63 1080.63 73.17 o -8 2 1 17251.54 16870.83 602.40 o -6 2 1 27010.41 28401.14 1821.23 o -4 2 1 10867.42 11952.94 462.62 o -2 2 1 3366.62 3645.90 272.52 o 0 2 1 547.82 791.48 78.32 o 2 2 1 41981.71 40524.59 1725.40 o 4 2 1 12875.00 12087.19 840.38 o 6 2 1 41853.56 42254.52 2045.69 o 8 2 1 3855.04 2487.67 571.76 o 10 2 1 470.42 1446.60 368.22 o 12 2 1 13303.87 13433.93 495.10 o 14 2 1 9697.43 9537.04 534.99 o 16 2 1 5491.06 4871.83 338.21 o 18 2 1 9826.09 9466.46 872.04 o 20 2 1 1951.81 1868.62 188.92 o 22 2 1 2624.61 2312.63 222.68 o -23 3 1 596.82 438.24 264.37 o -21 3 1 222.77 288.81 200.12 o -19 3 1 670.85 510.08 128.13 o -17 3 1 1425.12 1047.40 143.51 o -15 3 1 499.33 400.93 134.97 o -13 3 1 3895.33 3541.40 175.47 o -11 3 1 1563.94 1449.24 174.82 o -9 3 1 90.78 22.15 74.23 o -7 3 1 3763.52 3903.95 138.35 o -5 3 1 52.95 126.70 75.84 o -3 3 1 6058.65 6667.17 322.35 o -1 3 1 338.38 311.68 56.27 o 1 3 1 3693.43 3942.09 198.95 o 3 3 1 1319.42 1545.33 92.21 o 5 3 1 667.33 754.95 104.53 o 7 3 1 2718.51 2770.59 210.43 o 9 3 1 3560.03 3423.44 200.93 o 11 3 1 1584.52 1699.99 218.64 o 13 3 1 74.47 182.85 118.48 o 15 3 1 7037.61 7357.61 696.08 o 17 3 1 251.16 406.01 158.73 o 19 3 1 426.42 599.60 228.83 o 21 3 1 180.51 -33.48 229.71 o -22 4 1 355.66 578.46 184.49 o -20 4 1 1065.92 839.14 198.03 o -18 4 1 10529.28 10628.08 700.32 o -16 4 1 5281.97 4983.75 345.13 o -14 4 1 201.53 247.23 85.76 o -12 4 1 5331.25 4809.38 160.88 o -10 4 1 3989.18 4091.01 142.81 o -8 4 1 15121.59 14953.39 454.27 o -6 4 1 979.24 1100.60 92.02 o -4 4 1 2261.54 2092.41 191.27 o -2 4 1 18021.15 18688.54 878.98 o 0 4 1 445.60 554.82 85.99 o 2 4 1 27556.23 30078.14 1319.50 o 4 4 1 21863.66 23686.28 808.21 o 6 4 1 840.43 751.80 152.81 o 8 4 1 26882.85 27028.54 2255.05 o 10 4 1 1236.94 880.80 152.88 o 12 4 1 19673.57 20979.93 1437.16 o 14 4 1 15360.14 15109.07 3289.28 o 16 4 1 283.79 307.18 177.98 o 18 4 1 13795.90 14219.68 872.89 o 20 4 1 2514.37 2615.09 225.18 o -21 5 1 5594.23 5554.41 534.95 o -19 5 1 229.63 18.62 107.78 o -17 5 1 3331.40 3118.72 307.81 o -15 5 1 7623.56 7076.08 240.73 o -13 5 1 4215.60 3901.54 120.11 o -11 5 1 34566.21 37460.05 979.16 o -9 5 1 9808.83 9910.88 427.13 o -7 5 1 10408.52 11060.54 434.54 o -5 5 1 65106.26 74312.69 2514.26 o -3 5 1 3817.56 3303.05 193.48 o -1 5 1 12373.97 14145.87 861.56 o 1 5 1 18280.89 19579.32 1023.27 o 3 5 1 671.00 658.73 134.00 o 5 5 1 3154.41 3040.52 99.20 o 7 5 1 9050.60 8487.63 921.48 o 9 5 1 5338.69 4614.27 436.13 o 11 5 1 14803.62 14890.20 831.80 o 13 5 1 41.38 52.29 220.89 o 15 5 1 5056.75 4747.48 877.98 o 17 5 1 1376.42 1362.44 267.69 o 19 5 1 54.06 0.11 314.79 o -18 6 1 840.25 1058.38 331.79 o -16 6 1 1029.23 872.22 255.45 o -14 6 1 69.44 106.25 428.69 o -12 6 1 970.86 1111.50 309.07 o -10 6 1 1973.81 1591.79 120.48 o -8 6 1 898.37 736.41 74.54 o -6 6 1 4757.21 4712.35 192.52 o -4 6 1 1139.73 988.09 93.80 o -2 6 1 4207.90 4313.56 194.74 o 0 6 1 15891.40 19221.78 1075.76 o 2 6 1 5064.37 5495.36 235.90 o 4 6 1 85.85 93.18 82.78 o 6 6 1 26.94 -0.24 72.63 o 8 6 1 275.07 200.32 201.47 o 10 6 1 546.61 1103.49 309.07 o 12 6 1 9448.05 8549.22 524.84 o 14 6 1 8414.04 8429.53 817.31 o 16 6 1 278.38 401.79 401.79 o 18 6 1 22.41 21.53 358.61 o -17 7 1 439.83 1185.90 542.59 o -15 7 1 7887.51 9308.66 911.18 o -11 7 1 745.79 572.35 114.47 o -9 7 1 20998.21 20683.49 1326.70 o -7 7 1 2322.82 1955.56 184.38 o -5 7 1 21539.03 24369.90 938.24 o -3 7 1 19476.91 23203.63 925.77 o -1 7 1 5701.00 6191.95 283.19 o 1 7 1 12976.21 13404.39 454.70 o 3 7 1 9118.79 9150.07 327.24 o 5 7 1 1205.26 887.87 150.53 o 7 7 1 857.78 647.90 108.75 o 11 7 1 1459.42 2344.34 481.92 o 13 7 1 3997.43 3815.27 488.78 o 15 7 1 2955.92 3426.07 568.91 o -14 8 1 6910.66 9062.55 953.53 o -12 8 1 9873.67 12302.04 1149.27 o -8 8 1 22550.02 22597.72 978.51 o -6 8 1 2994.20 2547.63 178.35 o -4 8 1 2872.33 2815.95 199.59 o -2 8 1 14860.64 16378.48 578.17 o 0 8 1 189.49 331.39 110.90 o 2 8 1 21963.53 24288.27 1061.39 o 4 8 1 11768.85 11812.90 502.28 o 6 8 1 593.93 460.37 135.61 o 8 8 1 8400.36 7935.50 346.57 o 10 8 1 154.49 111.07 312.40 o 12 8 1 6290.67 7969.37 811.59 o 14 8 1 6811.76 7318.03 776.10 o -11 9 1 55.26 -16.49 382.21 o -9 9 1 148.42 171.44 135.80 o -7 9 1 495.11 364.43 134.33 o -5 9 1 36.64 -213.12 257.08 o -3 9 1 1469.44 1172.54 137.01 o -1 9 1 12895.99 13867.23 582.28 o 1 9 1 4499.04 4424.52 260.34 o 3 9 1 168.35 54.12 139.39 o 5 9 1 9263.97 9285.38 477.45 o 7 9 1 2291.20 2265.37 256.84 o 9 9 1 996.73 1332.88 316.52 o 11 9 1 7532.27 8306.75 2595.02 o -6 10 1 1356.57 1232.84 204.91 o -4 10 1 2520.09 2868.60 332.60 o -2 10 1 806.15 928.51 247.56 o 0 10 1 11.57 57.80 246.84 o 2 10 1 2346.05 2786.75 243.56 o 4 10 1 158.50 333.74 203.33 o 6 10 1 1768.79 1569.64 196.17 o -24 0 2 4018.94 4487.32 411.28 o -22 0 2 394.65 331.17 234.09 o -20 0 2 8624.38 8140.76 982.72 o -18 0 2 5273.71 4552.14 1075.44 o -16 0 2 237.92 -111.04 222.07 o -14 0 2 7700.66 7821.78 447.58 o -12 0 2 10022.93 10926.88 491.21 o -10 0 2 4911.31 4640.43 267.86 o -8 0 2 8052.91 7841.35 295.58 o -6 0 2 341.12 503.31 78.51 o -4 0 2 41531.90 41084.23 1615.16 o 2 0 2 71506.76 59351.38 4366.11 o 4 0 2 32841.89 31144.55 2473.69 o 6 0 2 119357.90 110265.03 9860.97 o 8 0 2 349.37 275.58 84.14 o 10 0 2 31349.45 31513.05 3119.29 o 12 0 2 2021.00 2448.30 364.01 o 14 0 2 1899.51 2243.82 175.20 o 16 0 2 18995.41 19421.46 2120.55 o 18 0 2 3795.21 3743.61 286.31 o 20 0 2 5056.92 4643.83 366.35 o 22 0 2 1873.83 2057.02 523.13 o -23 1 2 3014.95 3081.38 239.16 o -21 1 2 958.78 1024.79 210.66 o -19 1 2 3239.97 3249.48 313.26 o -17 1 2 5291.74 5017.86 454.74 o -15 1 2 162.62 191.12 109.13 o -13 1 2 22519.80 22963.46 642.94 o -11 1 2 11009.27 10776.07 399.70 o -9 1 2 12106.89 11187.58 302.69 o -7 1 2 94113.89 95740.58 2455.41 o -5 1 2 524.64 640.46 65.11 o -3 1 2 14845.41 6589.83 5187.09 o -1 1 2 5268.05 3931.82 2978.50 o 1 1 2 1261.47 1122.94 507.78 o 3 1 2 63041.10 60156.41 3069.96 o 5 1 2 8486.72 7988.01 382.32 o 7 1 2 1146.44 1324.73 155.31 o 9 1 2 16989.20 17116.13 1039.41 o 11 1 2 478.83 355.23 182.01 o 13 1 2 6928.94 6953.68 552.50 o 15 1 2 1873.31 1634.30 125.83 o 17 1 2 1218.11 1047.47 136.80 o 19 1 2 1081.57 864.93 173.07 o 21 1 2 172.82 6.44 253.62 o -24 2 2 3505.84 3403.76 278.40 o -22 2 2 5.73 -29.42 174.53 o -20 2 2 64.06 -212.56 141.71 o -18 2 2 2870.46 2713.02 151.81 o -16 2 2 2728.30 2911.61 207.87 o -14 2 2 14087.75 14108.08 529.54 o -12 2 2 158.23 167.91 71.55 o -10 2 2 2027.42 2024.16 132.27 o -8 2 2 18551.70 19106.76 894.30 o -6 2 2 144779.64 147046.17 3913.00 o -4 2 2 1324.91 1836.54 88.36 o -2 2 2 27619.25 29171.11 914.34 o 0 2 2 5746.21 6598.59 281.54 o 2 2 2 11913.19 11933.20 970.19 o 4 2 2 10148.58 10573.12 797.42 o 6 2 2 287.97 255.31 133.56 o 8 2 2 5922.60 4019.13 1490.66 o 10 2 2 5481.67 6112.23 434.55 o 12 2 2 1297.61 1567.12 177.87 o 14 2 2 1326.04 1235.33 183.29 o 16 2 2 5378.63 4510.22 366.63 o 18 2 2 1823.63 1161.78 181.74 o 20 2 2 1132.06 1119.40 175.95 o -23 3 2 3078.32 3390.23 414.78 o -21 3 2 635.93 535.62 147.85 o -19 3 2 6143.97 5754.72 456.01 o -17 3 2 4899.00 4797.08 400.33 o -15 3 2 484.16 439.56 98.39 o -13 3 2 29959.85 30635.32 962.65 o -11 3 2 2753.92 2260.25 153.91 o -9 3 2 1484.78 1089.46 71.16 o -7 3 2 22235.08 20817.06 725.02 o -5 3 2 89.33 219.58 55.06 o -3 3 2 11802.01 10922.44 417.19 o -1 3 2 66725.39 70214.85 3070.33 o 1 3 2 1384.37 1289.29 81.02 o 3 3 2 34747.70 32026.27 1767.60 o 5 3 2 16417.85 15453.20 1078.57 o 7 3 2 25658.55 24196.17 1986.62 o 9 3 2 50963.46 51800.81 5004.61 o 11 3 2 1345.44 1185.73 214.06 o 13 3 2 16482.98 18699.61 1174.46 o 15 3 2 24644.65 26468.92 2254.27 o 17 3 2 1061.35 1652.06 434.12 o 19 3 2 2411.06 2799.58 349.45 o 21 3 2 4644.59 4610.58 283.36 o -22 4 2 303.45 351.23 179.40 o -20 4 2 19382.38 20301.08 870.65 o -18 4 2 1660.60 1504.90 318.28 o -16 4 2 444.32 336.40 77.55 o -14 4 2 197.36 323.62 103.41 o -12 4 2 95.66 0.00 69.84 o -10 4 2 7867.41 7207.24 220.11 o -8 4 2 3582.04 3330.07 151.23 o -6 4 2 13205.79 14251.21 432.56 o -4 4 2 53791.13 59481.09 2095.87 o -2 4 2 2816.08 3423.11 257.09 o 0 4 2 22514.82 26038.14 1118.39 o 2 4 2 10497.04 11821.02 445.90 o 4 4 2 5080.33 4844.85 171.51 o 6 4 2 6022.59 5037.10 416.67 o 8 4 2 1740.30 2090.21 262.14 o 10 4 2 4115.35 3771.13 302.32 o 12 4 2 3087.37 2832.03 272.34 o 14 4 2 318.01 589.32 229.31 o 16 4 2 2004.08 2125.28 632.44 o 18 4 2 617.63 853.38 266.13 o 20 4 2 4651.42 4101.40 322.24 o -21 5 2 436.79 287.85 143.02 o -19 5 2 3407.63 2839.89 197.44 o -17 5 2 1013.43 984.48 108.74 o -15 5 2 16806.87 17178.57 533.50 o -13 5 2 3071.18 2731.11 137.46 o -11 5 2 581.80 388.14 176.32 o -9 5 2 947.75 588.73 134.55 o -7 5 2 904.96 549.54 73.08 o -5 5 2 1717.08 1929.24 172.49 o -3 5 2 22687.53 26063.87 1003.07 o -1 5 2 10431.72 11851.71 640.57 o 1 5 2 15324.10 18149.73 1070.73 o 3 5 2 21763.17 23085.30 806.67 o 5 5 2 2104.23 1889.52 119.46 o 7 5 2 4080.49 3811.83 416.67 o 9 5 2 4229.36 4063.67 421.25 o 11 5 2 3190.63 2914.72 291.32 o 13 5 2 2364.51 1989.98 358.29 o 15 5 2 742.47 1126.31 233.67 o 17 5 2 195.35 478.52 262.18 o 19 5 2 336.96 903.16 507.10 o -20 6 2 5663.64 6023.75 538.13 o -18 6 2 3899.53 4531.85 659.34 o -16 6 2 804.00 696.53 255.74 o -14 6 2 11021.68 11055.65 327.40 o -12 6 2 4601.78 3916.21 257.98 o -10 6 2 6521.98 6690.36 292.92 o -8 6 2 10477.28 11194.94 495.83 o -6 6 2 91.81 115.42 88.61 o -4 6 2 4480.68 4214.25 259.89 o -2 6 2 15991.56 19232.10 980.19 o 0 6 2 204.32 141.79 93.46 o 2 6 2 12216.13 13589.15 505.18 o 4 6 2 1255.63 1307.45 86.30 o 6 6 2 8918.80 8334.30 510.26 o 8 6 2 134.11 0.00 200.32 o 10 6 2 311.03 52.25 222.31 o 12 6 2 14447.14 15056.59 846.24 o 14 6 2 4034.77 3724.14 324.59 o 16 6 2 10159.21 9975.68 699.62 o -17 7 2 3214.22 3549.70 580.36 o -15 7 2 11.21 0.00 467.04 o -13 7 2 9300.85 8928.62 465.89 o -11 7 2 7660.05 6560.25 451.01 o -9 7 2 2341.05 1774.28 238.10 o -7 7 2 2412.20 2152.07 284.91 o -5 7 2 1719.58 1628.13 144.86 o -3 7 2 5465.87 5473.33 254.82 o -1 7 2 13822.01 14260.26 569.52 o 1 7 2 45.12 35.62 122.59 o 3 7 2 12274.84 12075.08 468.50 o 5 7 2 8816.46 8746.61 594.10 o 9 7 2 1237.92 1421.71 361.72 o 11 7 2 611.44 -227.79 342.26 o 13 7 2 3491.79 3705.38 580.36 o 15 7 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