# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' 903 in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 906.29 _exptl_crystal_F_000 2696.00 _reflns_d_resolution_high 0.7700 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 24.4930 _cell_length_b 12.3549 _cell_length_c 19.5389 _cell_angle_alpha 90.000 _cell_angle_beta 102.435 _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 6.69 58.16 73.72 o 6 0 0 2486.52 2257.78 170.85 o 8 0 0 6865.48 7356.28 304.10 o 10 0 0 5573.75 4990.97 148.80 o 12 0 0 60365.85 60167.46 963.91 o 14 0 0 11939.33 12337.52 292.85 o 16 0 0 321.38 400.52 109.05 o 18 0 0 28.46 -19.76 107.05 o 20 0 0 8207.59 8558.68 219.79 o 22 0 0 16332.71 16785.53 597.32 o 24 0 0 111.81 162.34 105.20 o 26 0 0 214.09 222.49 134.98 o 28 0 0 18.52 -184.07 323.96 o 30 0 0 16.57 -12.27 321.51 o 3 1 0 7922.85 6372.30 212.43 o 5 1 0 60978.10 59031.35 775.13 o 7 1 0 2880.07 2856.78 148.90 o 9 1 0 4196.11 4195.30 137.72 o 11 1 0 0.11 35.91 59.47 o 13 1 0 5269.00 5547.19 126.91 o 15 1 0 5202.42 5315.82 97.23 o 17 1 0 131.00 119.78 67.41 o 19 1 0 1065.08 1408.84 202.26 o 21 1 0 707.88 620.50 86.80 o 23 1 0 797.62 897.72 73.64 o 25 1 0 14.83 -30.69 71.15 o 27 1 0 767.35 491.31 102.29 o 29 1 0 0.04 -264.73 413.93 o 2 2 0 27969.58 26719.48 528.30 o 4 2 0 2178.53 2179.99 91.02 o 6 2 0 17353.85 16575.84 302.08 o 8 2 0 27.84 56.49 89.00 o 10 2 0 1927.90 1793.52 117.99 o 12 2 0 2203.14 2205.56 134.15 o 14 2 0 1632.12 1403.10 147.84 o 16 2 0 1758.84 1602.25 154.65 o 18 2 0 9767.45 8250.66 681.66 o 20 2 0 3020.68 3080.25 177.00 o 22 2 0 517.26 690.71 163.61 o 24 2 0 8.68 233.13 199.31 o 26 2 0 818.09 604.07 294.79 o 28 2 0 361.05 499.33 165.07 o 30 2 0 651.77 255.61 288.34 o 1 3 0 50028.49 47587.45 1057.22 o 3 3 0 22101.55 22741.87 441.93 o 5 3 0 24697.22 25135.44 332.55 o 7 3 0 778.94 685.73 47.40 o 9 3 0 3357.30 3308.25 162.13 o 11 3 0 9608.28 10053.53 266.26 o 13 3 0 172.38 198.57 130.01 o 15 3 0 1627.19 1770.50 113.20 o 17 3 0 196.03 152.25 91.05 o 19 3 0 3007.74 3058.22 214.94 o 21 3 0 1791.80 1834.98 173.65 o 23 3 0 290.96 392.68 228.24 o 25 3 0 1198.28 1007.98 220.50 o 27 3 0 101.65 -8.76 129.04 o 29 3 0 24.73 -7.59 114.92 o 0 4 0 1929.17 2562.22 323.96 o 2 4 0 11038.82 11010.95 339.09 o 4 4 0 24149.42 22639.04 521.58 o 6 4 0 2911.79 2740.58 92.37 o 8 4 0 24030.40 23353.83 333.22 o 10 4 0 20100.30 20497.24 402.17 o 12 4 0 11406.83 11084.02 302.27 o 14 4 0 13085.66 13229.94 366.75 o 16 4 0 1798.11 1756.09 177.50 o 18 4 0 779.53 1140.71 161.19 o 20 4 0 650.54 572.83 275.67 o 22 4 0 75.04 458.53 128.56 o 24 4 0 354.31 269.97 213.52 o 26 4 0 104.93 135.85 184.36 o 28 4 0 7.39 42.92 130.10 o 30 4 0 404.59 314.49 168.06 o 1 5 0 1493.30 1453.77 147.05 o 3 5 0 22991.07 22140.51 472.67 o 5 5 0 13899.73 14726.54 309.78 o 7 5 0 7564.65 7188.48 136.98 o 9 5 0 12416.04 12271.75 210.90 o 11 5 0 1.05 138.95 101.55 o 13 5 0 1175.84 1376.48 485.94 o 15 5 0 12.12 48.74 86.90 o 17 5 0 94.42 97.78 219.65 o 19 5 0 1844.90 2080.92 241.00 o 21 5 0 215.25 292.05 385.32 o 23 5 0 25.80 98.45 270.57 o 25 5 0 30.58 -130.07 704.37 o 27 5 0 86.62 -277.33 458.94 o 29 5 0 193.90 183.63 197.93 o 0 6 0 20587.74 19003.27 1013.60 o 2 6 0 1885.08 1403.05 128.01 o 4 6 0 230.70 62.33 107.69 o 6 6 0 7232.37 7227.55 215.68 o 8 6 0 2185.49 2252.56 82.69 o 10 6 0 20348.83 20271.22 323.39 o 12 6 0 9092.63 9266.29 236.54 o 14 6 0 323.10 353.84 150.91 o 16 6 0 2222.05 2241.91 150.68 o 18 6 0 68.26 29.45 319.05 o 20 6 0 803.04 831.99 768.18 o 22 6 0 2071.60 3980.77 613.56 o 24 6 0 132.30 -395.13 473.67 o 26 6 0 171.41 -196.34 471.21 o 28 6 0 225.83 188.98 495.76 o 1 7 0 7631.87 7822.34 312.24 o 3 7 0 77.12 54.41 124.46 o 5 7 0 3958.60 3998.12 180.35 o 7 7 0 47.45 73.15 65.08 o 9 7 0 5533.50 5428.91 260.68 o 11 7 0 3193.06 3066.32 160.12 o 13 7 0 21.65 15.92 55.42 o 15 7 0 617.27 713.02 87.44 o 17 7 0 11.30 -125.17 346.05 o 19 7 0 76.53 257.57 307.78 o 21 7 0 266.28 255.24 704.37 o 23 7 0 1141.06 1882.64 433.26 o 25 7 0 56.27 301.87 822.17 o 27 7 0 17.82 802.54 569.38 o 0 8 0 12835.28 13189.25 413.54 o 2 8 0 27631.19 27475.38 524.27 o 4 8 0 1994.36 1868.88 113.91 o 6 8 0 148.76 333.49 117.18 o 8 8 0 2015.23 2136.04 122.67 o 10 8 0 4479.80 4594.48 186.88 o 12 8 0 906.38 775.58 98.45 o 14 8 0 4035.39 3177.59 637.11 o 16 8 0 64.44 -373.04 625.83 o 18 8 0 836.77 787.81 446.67 o 20 8 0 1161.18 1568.26 898.25 o 22 8 0 1838.18 3416.30 647.92 o 24 8 0 934.66 1882.40 608.65 o 26 8 0 103.44 890.89 569.38 o 1 9 0 1820.56 2003.69 180.15 o 3 9 0 2.29 109.87 139.22 o 5 9 0 1844.95 1743.77 141.48 o 7 9 0 31.42 38.80 29.01 o 9 9 0 27.44 18.37 95.21 o 11 9 0 56.04 40.59 96.34 o 13 9 0 2116.34 1945.46 127.15 o 15 9 0 15.47 -29.45 530.12 o 17 9 0 1243.86 1617.34 478.58 o 19 9 0 191.15 265.06 419.67 o 21 9 0 185.80 -211.06 441.76 o 23 9 0 344.79 652.83 530.12 o 0 10 0 799.05 611.11 230.70 o 2 10 0 8310.76 8470.50 322.80 o 4 10 0 6554.53 6099.84 199.67 o 6 10 0 994.26 901.78 101.71 o 8 10 0 2743.20 2646.23 185.56 o 10 10 0 3071.55 3325.21 191.43 o 12 10 0 234.62 327.96 105.77 o 14 10 0 941.63 696.56 166.13 o 16 10 0 333.56 95.72 346.05 o 18 10 0 135.09 -208.61 400.04 o 20 10 0 731.01 903.16 478.58 o 22 10 0 166.34 -353.41 476.12 o 1 11 0 7.99 151.40 123.82 o 3 11 0 946.51 1023.93 145.69 o 5 11 0 109.80 7.88 111.19 o 7 11 0 102.20 311.69 203.70 o 9 11 0 220.73 97.75 130.64 o 11 11 0 590.51 581.34 209.33 o 13 11 0 125.70 56.76 100.27 o 15 11 0 82.33 45.11 120.26 o 17 11 0 220.66 206.16 385.32 o 19 11 0 518.15 471.21 439.31 o 0 12 0 871.07 926.53 244.20 o 2 12 0 30.35 80.73 138.77 o 4 12 0 699.74 828.34 175.00 o 6 12 0 576.93 377.95 201.25 o 8 12 0 623.04 459.64 226.14 o 10 12 0 3384.91 3208.46 236.93 o 12 12 0 1333.15 1401.73 380.14 o 14 12 0 46.63 12.27 296.96 o 16 12 0 305.20 697.00 692.10 o 1 13 0 556.88 970.86 350.96 o 3 13 0 3.94 59.08 73.02 o 5 13 0 171.92 53.99 306.78 o 7 13 0 309.22 158.52 144.81 o 9 13 0 23.77 52.51 115.19 o 11 13 0 922.64 842.66 128.05 o 0 14 0 2208.20 2326.62 191.43 o 2 14 0 1863.95 1956.03 348.50 o 4 14 0 248.61 152.16 301.87 o 6 14 0 263.73 149.61 232.53 o 8 14 0 841.95 803.91 206.38 o 10 14 0 1273.02 1480.05 645.46 o 3 15 0 89.13 211.06 296.96 o 7 15 0 1.86 132.53 220.88 o 9 15 0 1.21 39.14 162.10 o -31 1 1 191.87 147.02 251.01 o -29 1 1 1027.41 552.73 271.83 o -27 1 1 785.31 1031.25 260.37 o -25 1 1 517.75 367.04 84.04 o -23 1 1 343.84 372.97 49.88 o -21 1 1 2865.72 2889.83 110.67 o -19 1 1 2859.86 3092.26 111.07 o -17 1 1 17731.95 17564.17 253.47 o -15 1 1 13795.54 14495.80 213.98 o -13 1 1 7.78 6.93 39.55 o -11 1 1 950.15 928.66 60.47 o -9 1 1 3717.37 4139.53 138.00 o -7 1 1 3670.49 3509.05 118.24 o -5 1 1 35331.02 35761.09 411.81 o -3 1 1 8584.56 8891.49 277.67 o 3 1 1 20882.23 20732.90 263.41 o 5 1 1 49924.92 49925.89 637.96 o 7 1 1 35.69 89.55 92.05 o 9 1 1 2988.03 3086.52 165.36 o 11 1 1 2395.59 2458.51 83.09 o 13 1 1 147.35 167.91 62.09 o 15 1 1 10866.60 10918.76 203.85 o 17 1 1 664.70 666.12 76.48 o 19 1 1 714.76 845.76 106.17 o 21 1 1 1081.76 1038.89 67.13 o 23 1 1 899.98 1078.38 122.34 o 25 1 1 3336.54 3188.88 324.37 o 27 1 1 13.72 76.23 92.68 o 29 1 1 97.20 128.46 235.03 o -30 2 1 0.03 -245.56 250.74 o -28 2 1 85.90 203.09 127.84 o -26 2 1 44.65 -27.72 178.23 o -24 2 1 55.72 354.66 240.36 o -22 2 1 15.16 -33.19 156.80 o -20 2 1 28.58 113.68 102.51 o -18 2 1 257.13 260.71 53.85 o -16 2 1 371.59 239.41 52.29 o -14 2 1 501.26 380.90 55.74 o -12 2 1 3409.08 3890.91 139.80 o -10 2 1 87.95 40.58 93.78 o -8 2 1 56.50 342.81 88.79 o -6 2 1 346.12 353.19 64.40 o -4 2 1 942.80 1253.55 148.64 o -2 2 1 49127.71 45121.26 589.86 o 0 2 1 9599.34 8379.62 183.91 o 2 2 1 918.07 995.33 91.11 o 4 2 1 11564.30 12206.17 207.99 o 6 2 1 18533.16 18404.52 226.52 o 8 2 1 2394.86 2178.72 94.06 o 10 2 1 168.18 184.40 22.91 o 12 2 1 2329.17 2229.00 145.26 o 14 2 1 355.12 250.79 52.13 o 16 2 1 77.97 36.63 71.92 o 18 2 1 2814.61 2579.06 195.32 o 20 2 1 33.51 22.30 100.22 o 22 2 1 56.80 65.99 103.68 o 24 2 1 261.46 273.42 136.56 o 26 2 1 455.29 597.67 145.26 o 28 2 1 179.31 161.13 116.95 o 30 2 1 43.43 -84.84 227.86 o -29 3 1 79.45 56.19 118.42 o -27 3 1 34.90 30.57 114.06 o -25 3 1 1468.55 1767.49 271.40 o -23 3 1 2879.66 3352.66 533.80 o -21 3 1 2031.69 2016.00 144.89 o -19 3 1 5222.14 5345.09 211.17 o -17 3 1 1253.68 1317.27 288.31 o -15 3 1 9324.99 9036.62 206.44 o -13 3 1 2867.10 2454.45 132.75 o -11 3 1 1075.52 881.15 96.80 o -9 3 1 2682.16 2540.97 164.37 o -7 3 1 6002.86 5292.82 139.68 o -5 3 1 718.82 721.03 163.56 o -3 3 1 181225.25 178978.52 3074.04 o -1 3 1 529.58 670.87 173.47 o 1 3 1 96302.20 94645.52 1594.11 o 3 3 1 63.21 111.77 149.64 o 5 3 1 34.86 129.97 49.35 o 7 3 1 68.69 24.21 43.06 o 9 3 1 7416.13 7511.32 222.08 o 11 3 1 23054.53 21753.75 341.70 o 13 3 1 61964.16 60126.97 1554.22 o 15 3 1 49189.38 50026.11 1381.18 o 17 3 1 11105.82 11546.66 344.98 o 19 3 1 6903.34 7304.60 712.86 o 21 3 1 271.11 322.35 153.39 o 23 3 1 1101.37 1124.78 151.61 o 25 3 1 1434.16 1878.76 482.26 o 27 3 1 300.12 246.60 147.87 o 29 3 1 240.34 255.77 153.20 o -30 4 1 48.36 1.01 191.96 o -28 4 1 8.39 -314.14 314.14 o -26 4 1 511.16 530.07 220.14 o -24 4 1 9.23 202.54 161.28 o -22 4 1 1230.78 1530.48 170.30 o -20 4 1 514.00 629.84 130.13 o -18 4 1 72.62 70.62 156.63 o -16 4 1 37.27 12.84 84.31 o -14 4 1 1166.48 1266.00 124.47 o -12 4 1 16484.85 16903.97 396.38 o -10 4 1 28398.99 28957.31 512.55 o -8 4 1 2208.37 2097.36 77.25 o -6 4 1 2989.51 3063.92 199.28 o -4 4 1 207.78 433.76 174.78 o -2 4 1 679.73 688.00 214.63 o 0 4 1 74722.59 76500.39 1465.87 o 2 4 1 29021.53 26730.80 536.06 o 4 4 1 2625.76 1738.73 1110.54 o 6 4 1 8389.80 8169.69 217.86 o 8 4 1 8199.57 8059.74 201.91 o 10 4 1 4314.66 4388.27 121.67 o 12 4 1 2923.44 2784.01 109.05 o 14 4 1 1549.03 1583.22 127.28 o 16 4 1 846.39 1122.74 310.91 o 18 4 1 2023.38 1905.27 162.47 o 20 4 1 14.62 -49.45 136.60 o 22 4 1 296.60 312.52 161.27 o 24 4 1 937.15 1083.37 258.82 o 26 4 1 4.92 285.65 175.12 o 28 4 1 63.69 61.86 140.46 o -29 5 1 327.60 660.77 438.70 o -27 5 1 429.79 1040.60 912.98 o -25 5 1 1030.45 1336.63 501.89 o -21 5 1 173.83 83.90 233.15 o -19 5 1 7602.12 7258.07 498.27 o -17 5 1 18399.36 18232.24 1499.54 o -15 5 1 10410.18 10669.12 331.80 o -13 5 1 2603.15 2569.41 237.11 o -11 5 1 348.53 383.72 33.46 o -9 5 1 3927.84 3684.95 108.87 o -7 5 1 14590.45 14211.72 232.22 o -5 5 1 67931.09 68063.51 1104.95 o -3 5 1 9363.64 9586.87 334.25 o -1 5 1 1607.31 1554.64 139.18 o 1 5 1 66.91 132.73 124.81 o 3 5 1 17040.16 15820.46 932.02 o 5 5 1 2866.08 2436.15 225.97 o 7 5 1 1497.38 1291.19 61.75 o 9 5 1 8.28 12.37 46.97 o 11 5 1 1129.68 1063.96 263.48 o 13 5 1 108.02 154.92 260.15 o 15 5 1 7159.60 7488.83 620.44 o 17 5 1 4143.99 2222.48 1650.47 o 19 5 1 265.67 167.69 120.96 o 21 5 1 33.29 161.19 136.97 o 23 5 1 386.52 167.67 156.37 o 25 5 1 460.92 633.19 481.03 o 27 5 1 105.12 -68.78 297.23 o 29 5 1 49.37 648.49 272.59 o -28 6 1 229.98 726.45 949.79 o -26 6 1 0.93 841.80 532.57 o -24 6 1 0.02 -481.03 481.03 o -22 6 1 3.63 -151.70 291.75 o -20 6 1 814.33 1226.96 164.67 o -18 6 1 2635.21 2584.12 469.76 o -16 6 1 1865.92 2183.38 267.04 o -14 6 1 185.88 217.20 164.43 o -12 6 1 112.67 103.10 36.69 o -10 6 1 2006.28 2107.46 76.11 o -8 6 1 6140.60 6443.77 179.79 o -6 6 1 218.10 320.90 88.32 o -4 6 1 33869.62 33153.04 551.49 o -2 6 1 21776.50 21291.31 437.52 o 0 6 1 1919.17 2065.15 309.79 o 2 6 1 4763.06 4518.83 131.18 o 4 6 1 1615.88 1542.12 161.65 o 6 6 1 5458.74 6112.12 222.15 o 8 6 1 913.74 972.75 80.09 o 10 6 1 932.10 833.93 65.89 o 12 6 1 3609.79 4101.03 458.94 o 14 6 1 2200.37 2149.91 436.85 o 16 6 1 572.79 864.65 322.33 o 18 6 1 87.16 36.81 581.65 o 20 6 1 26.01 -161.35 296.66 o 22 6 1 1.27 625.83 797.63 o 24 6 1 433.87 989.97 360.09 o 26 6 1 175.85 692.10 530.12 o 28 6 1 212.39 136.91 203.08 o -27 7 1 655.73 665.10 569.38 o -25 7 1 243.81 625.83 517.84 o -23 7 1 364.39 -51.54 699.46 o -21 7 1 6.67 -71.17 382.86 o -19 7 1 733.00 854.36 182.84 o -17 7 1 1148.20 1137.02 126.57 o -15 7 1 2844.06 3073.47 525.43 o -13 7 1 115.03 92.38 65.08 o -11 7 1 127.94 140.22 60.93 o -9 7 1 3914.89 4221.73 152.70 o -7 7 1 15549.61 15731.09 382.41 o -5 7 1 2224.78 2431.84 139.85 o -3 7 1 9292.98 9460.92 252.46 o -1 7 1 285.27 200.33 120.05 o 1 7 1 7599.11 7364.49 256.82 o 3 7 1 33265.79 32562.01 491.87 o 5 7 1 15907.03 15456.31 382.42 o 7 7 1 1450.80 1548.05 158.64 o 9 7 1 10950.27 11359.65 312.73 o 11 7 1 14665.58 14844.71 658.10 o 13 7 1 10820.20 10661.25 801.75 o 15 7 1 11569.26 12984.02 695.29 o 17 7 1 2148.98 2712.46 485.94 o 19 7 1 85.43 -215.97 395.13 o 21 7 1 1.97 -373.04 446.67 o 23 7 1 1604.58 1575.62 944.88 o 25 7 1 2179.34 4049.49 741.18 o 27 7 1 1336.67 3539.01 1153.49 o -26 8 1 0.74 250.33 498.21 o -24 8 1 242.64 589.02 522.75 o -22 8 1 268.75 19.63 404.95 o -20 8 1 5.65 -395.13 417.22 o -18 8 1 1939.29 2235.81 140.15 o -16 8 1 187.11 287.70 89.58 o -14 8 1 65.80 66.39 41.07 o -12 8 1 0.59 3.80 44.28 o -10 8 1 132.57 167.29 64.71 o -8 8 1 5334.03 5333.83 119.37 o -6 8 1 5780.10 6001.04 285.87 o -4 8 1 3976.69 3836.09 206.81 o -2 8 1 281.42 219.24 104.00 o 0 8 1 7878.65 7189.69 453.81 o 2 8 1 2436.57 2454.62 372.30 o 4 8 1 529.87 477.08 93.52 o 6 8 1 8464.35 8115.55 294.61 o 8 8 1 204.43 246.79 89.72 o 10 8 1 2.34 4.03 90.33 o 12 8 1 343.48 231.03 90.15 o 14 8 1 506.46 1005.47 461.37 o 16 8 1 22.55 -382.86 382.86 o 18 8 1 2633.58 4005.32 998.87 o 20 8 1 103.05 88.02 324.31 o 22 8 1 101.80 903.16 922.79 o 24 8 1 207.61 495.76 535.02 o 26 8 1 11.86 731.36 581.65 o -25 9 1 472.40 1219.76 603.74 o -23 9 1 0.63 -539.93 841.80 o -21 9 1 1867.45 2087.82 456.73 o -19 9 1 2513.88 3951.32 598.83 o -17 9 1 237.85 -198.79 623.38 o -15 9 1 8557.32 6934.38 263.48 o -13 9 1 9377.44 8170.25 375.98 o -11 9 1 27.65 -23.79 62.70 o -9 9 1 12485.95 12429.12 377.72 o -7 9 1 10408.87 10330.01 364.77 o -5 9 1 324.94 290.30 110.58 o -3 9 1 5546.41 5243.42 495.76 o -1 9 1 11086.32 10619.34 232.86 o 1 9 1 1229.75 1261.60 122.89 o 3 9 1 7111.18 6867.20 268.87 o 5 9 1 927.74 893.66 146.24 o 7 9 1 5088.25 5051.23 309.23 o 9 9 1 9696.89 10023.10 419.97 o 11 9 1 384.47 668.50 150.05 o 13 9 1 85.38 97.12 108.75 o 15 9 1 12.22 252.79 350.96 o 17 9 1 824.30 1681.15 831.99 o 19 9 1 56.54 316.60 427.04 o 21 9 1 571.09 422.13 490.85 o 23 9 1 101.21 -525.21 525.21 o 25 9 1 432.39 134.98 505.57 o -24 10 1 224.89 763.27 544.84 o -22 10 1 105.76 -78.54 726.45 o -20 10 1 12.05 -80.99 387.77 o -18 10 1 38.53 161.98 365.68 o -16 10 1 719.84 623.38 660.19 o -14 10 1 22.27 -80.86 95.29 o -12 10 1 0.53 66.00 150.47 o -10 10 1 1768.75 2096.78 230.96 o -8 10 1 20.10 31.25 28.84 o -6 10 1 2480.57 2625.89 181.37 o -4 10 1 713.92 823.18 114.47 o -2 10 1 31.48 102.06 72.82 o 0 10 1 2491.76 2264.45 125.03 o 2 10 1 5803.46 5834.63 277.11 o 4 10 1 212.49 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