# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' 06111m in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 844.44 _exptl_crystal_F_000 4256.00 _reflns_d_resolution_high 0.8107 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 25.8621 _cell_length_b 24.4418 _cell_length_c 18.5170 _cell_angle_alpha 90.000 _cell_angle_beta 126.229 _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 487483.66 447159.53 286.64 o 4 0 0 3612.10 4873.32 453.06 o 6 0 0 14.14 703.73 384.76 o 10 0 0 19699.78 20588.39 649.95 o 12 0 0 26056.41 23163.48 325.58 o 14 0 0 18649.82 16827.75 222.16 o 16 0 0 58150.48 56305.21 488.13 o 18 0 0 23012.26 20978.98 61.13 o 20 0 0 4706.67 5781.68 661.13 o 22 0 0 872.29 729.96 1039.24 o 24 0 0 6115.19 5913.00 661.13 o 1 1 0 708.51 701.43 35.18 o 3 1 0 26253.17 24599.63 132.13 o 5 1 0 5519.90 6141.21 554.13 o 7 1 0 20016.14 17360.48 177.52 o 9 1 0 121008.94 109781.48 1219.18 o 11 1 0 30528.02 28966.93 192.54 o 13 1 0 5327.62 4995.50 149.63 o 15 1 0 1516.19 1451.22 24.78 o 17 1 0 267.68 376.58 54.07 o 19 1 0 5426.38 4970.87 245.77 o 21 1 0 1994.14 2381.96 358.91 o 23 1 0 14763.71 14607.21 316.90 o 25 1 0 4531.67 4077.22 266.23 o 0 2 0 324717.59 294727.38 219.62 o 2 2 0 1754.59 2808.48 283.15 o 4 2 0 460.22 1064.65 122.57 o 6 2 0 33230.18 31062.52 491.37 o 8 2 0 5319.26 6375.59 235.36 o 10 2 0 65586.93 61388.62 261.18 o 12 2 0 1070.78 1050.69 105.56 o 14 2 0 166.33 365.45 77.39 o 16 2 0 3802.87 4330.70 364.16 o 18 2 0 835.43 1178.99 368.73 o 20 2 0 957.40 1005.12 128.84 o 22 2 0 57.54 209.71 330.34 o 24 2 0 1690.77 1765.99 211.49 o 1 3 0 7502.42 7088.51 319.44 o 3 3 0 4.46 310.13 976.18 o 5 3 0 242499.53 222468.22 2013.30 o 7 3 0 0.35 69.62 54.74 o 9 3 0 637.58 736.80 141.17 o 11 3 0 12938.28 12636.57 358.56 o 13 3 0 3287.82 3164.33 150.10 o 15 3 0 1458.66 2593.43 298.44 o 17 3 0 3749.34 3552.05 112.90 o 19 3 0 11811.93 10740.97 229.13 o 21 3 0 1053.02 1066.08 69.30 o 23 3 0 506.17 500.96 335.96 o 25 3 0 558.85 768.02 238.93 o 0 4 0 106980.49 101255.23 2101.57 o 2 4 0 8085.34 8472.45 170.05 o 4 4 0 88632.59 82217.79 2315.89 o 6 4 0 6474.30 6010.56 102.56 o 8 4 0 18820.35 19644.88 514.47 o 10 4 0 241.59 330.29 125.18 o 12 4 0 20149.19 18201.42 474.62 o 14 4 0 7058.45 7243.17 221.31 o 16 4 0 10973.84 10321.65 136.71 o 18 4 0 880.64 1120.30 188.38 o 20 4 0 224.86 290.66 496.61 o 22 4 0 365.85 375.46 231.81 o 24 4 0 10.18 93.70 237.83 o 1 5 0 18837.26 16928.13 818.18 o 3 5 0 376298.28 341322.38 976.47 o 5 5 0 153865.28 144149.91 2972.08 o 7 5 0 183968.73 172635.45 907.06 o 9 5 0 114643.02 109212.49 1789.13 o 11 5 0 127.88 351.41 148.01 o 13 5 0 21287.00 20217.00 286.31 o 15 5 0 5607.17 5252.25 240.06 o 17 5 0 92.16 452.73 380.82 o 19 5 0 4739.36 4751.48 349.47 o 21 5 0 16365.36 16579.46 437.81 o 23 5 0 7083.78 6885.10 575.54 o 25 5 0 1998.94 2133.81 441.96 o 0 6 0 28160.43 27470.78 389.51 o 2 6 0 67531.65 62168.45 2586.56 o 4 6 0 128717.44 114144.71 336.40 o 6 6 0 38.33 362.31 343.32 o 8 6 0 37822.19 33227.24 178.70 o 10 6 0 8427.05 8098.32 94.84 o 12 6 0 21758.01 19771.26 383.54 o 14 6 0 45393.71 43812.64 468.02 o 16 6 0 9612.73 9709.76 328.54 o 18 6 0 3881.85 3788.43 178.25 o 20 6 0 2697.66 3058.84 304.30 o 22 6 0 2616.80 2231.46 256.57 o 24 6 0 983.04 1018.86 201.17 o 1 7 0 17939.75 17659.71 489.24 o 3 7 0 98465.20 88359.95 874.36 o 5 7 0 15437.91 15628.58 309.82 o 7 7 0 43200.17 41192.31 417.52 o 9 7 0 22307.29 20591.63 283.47 o 11 7 0 35359.22 32713.28 485.04 o 13 7 0 12194.47 11511.85 100.53 o 15 7 0 1502.99 1386.95 242.65 o 17 7 0 126.62 279.08 346.41 o 19 7 0 2655.69 2435.32 192.11 o 21 7 0 11480.55 12522.43 548.09 o 23 7 0 6218.18 5902.72 91.01 o 25 7 0 219.16 317.80 72.23 o 0 8 0 156082.53 153646.03 1034.03 o 2 8 0 72922.78 68184.41 1183.05 o 4 8 0 55780.77 52354.00 591.82 o 6 8 0 16718.25 16745.52 603.12 o 8 8 0 267.04 491.55 282.45 o 10 8 0 32.30 564.56 188.21 o 12 8 0 18469.33 18272.39 617.27 o 14 8 0 2610.24 2495.57 714.67 o 16 8 0 9839.56 10206.20 471.32 o 18 8 0 1610.00 2280.53 300.54 o 20 8 0 361.30 299.50 355.77 o 22 8 0 275.82 308.71 186.87 o 24 8 0 553.41 424.75 176.68 o 1 9 0 7706.10 7482.94 281.71 o 3 9 0 745.53 1141.31 467.02 o 5 9 0 16976.99 16078.14 1021.30 o 7 9 0 5134.15 5807.86 235.90 o 9 9 0 94.92 525.50 153.06 o 11 9 0 44.55 530.90 164.11 o 13 9 0 4623.02 4496.58 86.69 o 15 9 0 835.23 924.69 193.88 o 17 9 0 720.84 820.36 419.27 o 19 9 0 1249.60 1357.44 331.33 o 21 9 0 2899.64 3328.14 538.09 o 23 9 0 383.17 478.73 524.71 o 0 10 0 1899.17 1982.80 275.88 o 2 10 0 2776.47 3660.09 364.24 o 4 10 0 1503.16 1625.70 79.61 o 6 10 0 61.24 607.62 342.79 o 8 10 0 7455.15 7374.56 509.07 o 10 10 0 24173.52 23668.40 479.85 o 12 10 0 40961.71 37891.91 427.60 o 14 10 0 33236.20 32500.66 358.00 o 16 10 0 878.07 913.88 343.90 o 18 10 0 6763.42 6748.22 724.66 o 20 10 0 9601.66 9624.05 410.46 o 22 10 0 410.53 487.47 93.44 o 24 10 0 782.15 706.41 638.48 o 1 11 0 17258.34 17444.61 118.91 o 3 11 0 106287.30 99967.96 2510.02 o 5 11 0 26450.19 26698.74 575.74 o 7 11 0 220.84 466.36 235.04 o 9 11 0 1019.93 1635.26 546.03 o 11 11 0 6001.96 6225.28 262.87 o 13 11 0 32.98 70.69 158.07 o 15 11 0 2129.65 1931.88 157.64 o 17 11 0 1969.94 1787.01 323.83 o 19 11 0 5861.35 5703.48 101.69 o 21 11 0 8397.27 8747.96 163.45 o 23 11 0 10670.93 10876.88 418.86 o 0 12 0 146749.91 138962.47 547.66 o 2 12 0 27957.82 26921.76 502.98 o 4 12 0 379.73 2571.21 493.66 o 6 12 0 261.83 245.19 252.44 o 8 12 0 28.11 93.39 179.93 o 10 12 0 10.83 13.58 257.51 o 12 12 0 5116.92 5349.27 378.07 o 14 12 0 4107.70 4985.01 204.85 o 16 12 0 33656.37 31738.76 861.18 o 18 12 0 38178.76 35101.72 352.46 o 20 12 0 7453.22 6281.01 220.33 o 22 12 0 399.46 398.49 255.85 o 1 13 0 91.17 451.37 356.85 o 3 13 0 36689.68 36011.86 400.79 o 5 13 0 27934.63 24929.87 653.95 o 7 13 0 46335.30 44144.93 448.13 o 9 13 0 44644.61 41855.19 222.21 o 11 13 0 5898.61 5627.06 291.39 o 13 13 0 1287.33 1184.62 86.55 o 15 13 0 211.12 659.45 401.27 o 17 13 0 10660.52 10993.57 630.82 o 19 13 0 8225.82 7838.54 361.34 o 21 13 0 3988.74 4299.70 427.02 o 23 13 0 4219.79 4038.30 33.96 o 0 14 0 507.05 2370.30 459.84 o 2 14 0 9826.44 9736.38 172.98 o 4 14 0 17483.84 17774.83 269.53 o 6 14 0 3269.04 2972.68 212.13 o 8 14 0 822.18 943.25 163.23 o 10 14 0 3589.92 3818.34 496.50 o 12 14 0 1768.50 1692.32 299.59 o 14 14 0 14.51 54.79 52.79 o 16 14 0 579.01 930.32 300.39 o 18 14 0 4270.89 4046.04 254.16 o 20 14 0 3996.80 3497.58 103.02 o 22 14 0 96.19 322.13 373.09 o 1 15 0 3319.88 2697.27 134.64 o 3 15 0 29.37 1748.79 462.26 o 5 15 0 13532.47 12179.40 305.96 o 7 15 0 117.84 207.19 244.00 o 9 15 0 6020.67 5550.35 306.56 o 11 15 0 221.74 339.32 126.54 o 13 15 0 7396.81 7008.21 279.60 o 15 15 0 1171.83 1488.14 462.94 o 17 15 0 1855.27 1866.51 97.13 o 19 15 0 65.77 118.71 124.02 o 21 15 0 569.36 1102.41 314.26 o 0 16 0 20278.62 19669.26 235.92 o 2 16 0 4158.98 4019.89 84.98 o 4 16 0 1447.52 1279.13 149.92 o 6 16 0 249.00 785.66 223.91 o 8 16 0 693.60 789.19 295.18 o 10 16 0 3733.78 4039.84 622.98 o 12 16 0 970.48 754.41 162.54 o 14 16 0 3.21 132.03 174.02 o 16 16 0 4113.33 4437.40 256.65 o 18 16 0 5347.73 5937.91 710.69 o 20 16 0 238.51 326.69 46.87 o 1 17 0 2438.36 2446.37 204.48 o 3 17 0 2912.87 2704.15 106.63 o 5 17 0 8166.21 7985.21 192.23 o 7 17 0 15295.38 16246.03 394.53 o 9 17 0 12477.11 13004.01 157.41 o 11 17 0 5051.98 5498.01 157.55 o 13 17 0 1232.60 1224.00 402.19 o 15 17 0 2.20 285.27 227.77 o 17 17 0 1737.43 1774.93 206.26 o 19 17 0 1343.24 1513.40 59.07 o 21 17 0 6337.58 5476.31 353.43 o 0 18 0 4961.88 7373.69 627.25 o 2 18 0 10650.09 12074.55 615.58 o 4 18 0 24599.83 23968.64 414.27 o 6 18 0 666.82 942.22 632.84 o 8 18 0 3369.77 3331.41 630.78 o 10 18 0 1805.84 1908.13 225.19 o 12 18 0 13186.57 13157.05 459.51 o 14 18 0 23776.26 22714.33 257.85 o 16 18 0 3441.84 4157.59 276.70 o 18 18 0 4846.25 5044.08 219.62 o 20 18 0 1494.90 2474.10 559.25 o 1 19 0 143.46 179.45 338.27 o 3 19 0 4352.23 4244.21 425.25 o 5 19 0 36788.79 36364.06 786.33 o 7 19 0 4001.53 4128.35 294.81 o 9 19 0 314.97 748.04 444.54 o 11 19 0 1701.80 2066.01 259.70 o 13 19 0 10304.28 10176.88 346.64 o 15 19 0 1505.22 1761.04 286.83 o 17 19 0 238.99 815.91 430.86 o 19 19 0 1506.45 2028.45 652.87 o 0 20 0 977.75 1356.46 69.52 o 2 20 0 1122.55 727.01 62.22 o 4 20 0 2349.01 3227.66 377.85 o 6 20 0 17.91 3.62 88.69 o 8 20 0 444.01 423.23 408.71 o 10 20 0 158.39 491.67 266.94 o 12 20 0 8980.00 8872.30 347.94 o 14 20 0 4919.08 6548.96 782.03 o 16 20 0 6254.69 5559.82 433.21 o 18 20 0 2095.25 2199.10 251.32 o 1 21 0 2692.15 2526.56 224.90 o 3 21 0 2979.98 3391.17 203.91 o 5 21 0 8.74 258.82 63.46 o 7 21 0 2.28 18.79 87.03 o 9 21 0 830.17 1072.54 506.33 o 11 21 0 7.80 15.40 311.25 o 13 21 0 18.33 1.81 665.07 o 15 21 0 337.59 462.99 422.05 o 17 21 0 1025.01 1113.36 198.99 o 0 22 0 166.06 1049.14 419.67 o 2 22 0 4598.27 4410.80 352.29 o 4 22 0 2062.87 2370.86 266.33 o 6 22 0 2.81 273.85 169.98 o 8 22 0 228.88 221.16 792.62 o 10 22 0 192.07 583.79 280.53 o 12 22 0 1528.25 2243.92 644.26 o 14 22 0 3031.44 3166.11 139.44 o 16 22 0 217.09 150.38 101.57 o 1 23 0 41.57 80.59 332.62 o 3 23 0 21334.02 21577.47 372.64 o 5 23 0 20937.13 20517.99 249.86 o 7 23 0 7826.78 8394.21 911.09 o 9 23 0 5077.68 5176.60 449.53 o 11 23 0 1444.64 1637.89 216.00 o 13 23 0 1857.27 2519.13 493.24 o 15 23 0 636.71 854.40 318.08 o 0 24 0 22119.41 22903.29 715.24 o 2 24 0 6611.60 6352.51 242.56 o 4 24 0 178.12 1028.38 400.29 o 6 24 0 5.90 85.78 302.02 o 8 24 0 446.15 521.74 512.90 o 10 24 0 764.57 894.70 262.04 o 12 24 0 3746.41 4306.67 379.97 o 14 24 0 3659.83 4541.31 683.18 o 1 25 0 1584.23 1601.73 115.73 o 3 25 0 1947.18 2206.61 166.82 o 5 25 0 399.84 1166.07 510.75 o 7 25 0 4723.10 5043.43 661.54 o 9 25 0 13868.05 14185.61 366.31 o 11 25 0 775.47 1022.45 386.70 o 13 25 0 314.42 313.20 40.61 o 0 26 0 3941.07 4416.82 416.93 o 2 26 0 3832.57 4372.92 462.44 o 4 26 0 1316.09 1665.43 414.59 o 6 26 0 114.67 308.70 587.37 o 8 26 0 1936.60 2167.45 576.28 o 10 26 0 494.21 600.86 291.43 o 12 26 0 83.80 829.34 523.29 o 1 27 0 93.39 50.72 98.22 o 3 27 0 19.70 173.62 175.50 o 5 27 0 190.08 66.38 402.84 o 7 27 0 1.79 10.25 116.83 o 9 27 0 0.47 4.91 69.08 o 11 27 0 44.14 38.94 782.55 o 0 28 0 13535.50 15826.73 880.75 o 2 28 0 1189.36 2098.24 532.95 o 4 28 0 1789.11 2377.95 486.37 o 6 28 0 153.75 367.91 726.71 o 8 28 0 219.74 613.29 625.28 o 1 29 0 1418.54 1321.09 210.31 o 3 29 0 20.83 187.47 766.18 o 5 29 0 2354.31 2786.24 563.77 o 7 29 0 3762.59 4721.13 318.87 o 0 30 0 7163.69 8266.79 690.56 o 2 30 0 7411.79 8163.10 828.67 o -25 1 1 4718.77 4897.50 271.03 o -23 1 1 3967.94 4252.33 661.34 o -21 1 1 89.20 730.89 464.25 o -19 1 1 1185.00 1231.58 625.13 o -17 1 1 495.05 757.83 361.47 o -15 1 1 1164.65 1089.74 100.16 o -13 1 1 18.42 227.92 387.77 o -11 1 1 31011.05 27788.82 435.95 o -9 1 1 34318.41 33388.32 648.63 o -7 1 1 11325.38 11443.29 373.95 o -5 1 1 42123.80 40140.22 387.62 o -3 1 1 481.21 788.56 179.96 o -1 1 1 36065.37 33918.49 900.22 o 1 1 1 245132.22 224461.06 899.09 o 3 1 1 89204.03 86728.66 1253.86 o 5 1 1 5299.46 5541.63 886.21 o 7 1 1 2.59 661.45 279.40 o 9 1 1 13635.36 13974.32 315.60 o 11 1 1 169.66 322.98 307.45 o 13 1 1 1831.79 2003.56 291.83 o 15 1 1 2998.82 2863.42 182.50 o 17 1 1 2770.19 3498.40 640.52 o 19 1 1 15900.78 14612.90 84.68 o 21 1 1 7174.34 7436.26 727.61 o 23 1 1 1214.88 1117.41 70.41 o -26 2 1 16.43 11.77 626.57 o -24 2 1 8106.67 8280.89 479.86 o -22 2 1 17929.87 17194.75 270.11 o -20 2 1 2489.47 2738.37 519.50 o -18 2 1 5786.27 6240.94 480.72 o -16 2 1 46702.87 42873.89 396.45 o -14 2 1 7049.72 6945.23 343.92 o -12 2 1 999.90 1229.68 413.02 o -10 2 1 2708.82 2950.38 118.05 o -8 2 1 44868.29 41690.46 364.02 o -6 2 1 248559.39 227168.38 671.33 o -4 2 1 176111.31 165704.53 1902.23 o -2 2 1 1378.82 9378.03 697.35 o 0 2 1 220560.84 203067.72 115.69 o 2 2 1 30371.44 26999.54 330.67 o 4 2 1 58970.01 55221.33 494.62 o 6 2 1 1150.83 1632.31 373.76 o 8 2 1 555.20 1210.53 308.02 o 10 2 1 41001.48 37640.82 232.01 o 12 2 1 30804.77 27369.43 123.88 o 14 2 1 2904.29 2750.90 186.57 o 16 2 1 3538.36 4800.48 299.61 o 18 2 1 261.79 676.22 221.54 o 20 2 1 2221.84 1971.92 171.20 o 22 2 1 4719.51 4526.26 210.52 o 24 2 1 1259.35 1390.85 301.81 o -25 3 1 12117.97 12249.78 384.45 o -23 3 1 5935.99 6993.15 250.14 o -21 3 1 4043.68 3822.19 116.83 o -19 3 1 30.68 181.60 186.68 o -17 3 1 2653.51 2555.02 304.20 o -15 3 1 14148.98 14859.50 326.58 o -13 3 1 46834.83 44291.95 801.87 o -11 3 1 82657.20 76187.48 3614.40 o -9 3 1 49422.40 47063.02 348.66 o -7 3 1 51290.63 46961.66 297.68 o -5 3 1 2001.63 2326.64 181.96 o -3 3 1 14509.62 14136.92 354.21 o -1 3 1 44353.03 40445.94 334.86 o 1 3 1 96208.94 93019.52 507.63 o 3 3 1 49022.37 44372.12 348.36 o 5 3 1 133773.25 121754.91 2006.05 o 7 3 1 29482.72 27230.42 637.34 o 9 3 1 61851.78 56687.88 409.96 o 11 3 1 1360.89 2075.08 314.37 o 13 3 1 2249.27 2407.41 275.59 o 15 3 1 8200.52 8371.32 796.77 o 17 3 1 14287.49 13403.26 457.46 o 19 3 1 9354.68 8786.21 555.84 o 21 3 1 8429.62 9276.61 494.84 o 23 3 1 7362.47 7631.27 623.77 o -26 4 1 18.43 99.13 117.96 o -24 4 1 4.10 259.42 648.43 o -22 4 1 1594.51 2010.58 437.55 o -20 4 1 15924.70 14930.99 239.32 o -18 4 1 10315.67 10737.78 569.12 o -16 4 1 7737.96 8740.60 555.72 o -14 4 1 29585.70 28377.54 505.46 o -12 4 1 982.72 957.89 190.28 o -10 4 1 4381.61 4530.17 378.99 o -8 4 1 7872.42 7040.34 488.95 o -6 4 1 978.82 1016.77 132.41 o -4 4 1 262460.41 250834.63 344.81 o -2 4 1 239645.25 215966.14 301.77 o 0 4 1 9806.14 14582.90 1467.44 o 2 4 1 18907.13 19205.76 284.11 o 4 4 1 57821.88 53761.73 596.82 o 6 4 1 8231.52 7793.03 546.64 o 8 4 1 52560.52 47769.43 197.33 o 10 4 1 13974.74 12568.18 532.82 o 12 4 1 26738.04 24451.88 147.94 o 14 4 1 8838.09 8316.51 866.22 o 16 4 1 12456.91 12135.65 203.69 o 18 4 1 3745.26 4258.12 158.86 o 20 4 1 6567.47 6177.00 73.58 o 22 4 1 2909.72 2548.06 263.88 o 24 4 1 11448.63 10433.19 206.72 o -25 5 1 927.03 899.66 227.91 o -23 5 1 1740.16 2009.88 282.63 o -21 5 1 1024.04 1063.14 413.23 o -19 5 1 5156.84 4705.93 210.23 o -17 5 1 4944.44 5127.05 428.19 o -15 5 1 5049.48 4683.01 167.81 o -13 5 1 7846.47 8193.30 261.37 o -11 5 1 127319.23 119136.88 498.47 o -9 5 1 50714.67 43893.84 463.91 o -7 5 1 146758.58 134840.69 1441.21 o -5 5 1 99038.44 88390.21 1135.02 o -3 5 1 12409.99 11463.11 965.65 o -1 5 1 67948.87 66688.16 369.11 o 1 5 1 21640.69 20309.27 298.11 o 3 5 1 713073.94 658203.06 5545.97 o 5 5 1 3265.84 3023.54 124.34 o 7 5 1 29027.21 27824.75 771.52 o 9 5 1 33012.11 29964.85 596.48 o 11 5 1 10477.24 11001.35 315.58 o 13 5 1 5423.45 5328.83 234.39 o 15 5 1 7560.16 8634.59 383.25 o 17 5 1 20652.78 20140.45 459.63 o 19 5 1 14.00 722.83 528.23 o 21 5 1 552.60 854.08 607.33 o 23 5 1 1950.25 1808.09 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