# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 606.45 _exptl_crystal_F_000 1288.00 _reflns_d_resolution_high 0.8412 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 22.2508 _cell_length_b 13.4356 _cell_length_c 8.5518 _cell_angle_alpha 90.000 _cell_angle_beta 104.446 _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 3576.15 4762.33 261.58 o 6 0 0 7603.16 8175.93 730.28 o 8 0 0 53800.31 68665.58 3494.18 o 10 0 0 20462.57 26372.00 1404.38 o 12 0 0 4760.79 6178.83 393.95 o 14 0 0 8761.17 10191.60 674.09 o 16 0 0 12976.26 12515.16 894.29 o 18 0 0 32354.13 37611.00 3129.94 o 20 0 0 3205.62 3687.40 875.74 o 22 0 0 7676.82 6445.07 1138.16 o 24 0 0 561.82 1942.29 855.87 o 1 1 0 2951.90 2349.80 230.18 o 3 1 0 10397.33 12427.99 561.65 o 5 1 0 13.49 -66.51 108.80 o 7 1 0 1730.24 2164.05 248.53 o 9 1 0 4184.15 5741.78 450.58 o 11 1 0 6361.12 7971.90 364.59 o 13 1 0 1524.46 1703.04 191.57 o 15 1 0 4111.61 4033.64 273.21 o 17 1 0 856.18 342.49 420.49 o 19 1 0 3497.23 2925.04 591.20 o 21 1 0 5.16 301.85 595.51 o 23 1 0 835.33 1419.38 556.95 o 25 1 0 1021.97 715.97 571.87 o 0 2 0 26966.08 29592.42 1244.02 o 2 2 0 50555.03 58271.51 1862.71 o 4 2 0 1620.71 1627.80 155.05 o 6 2 0 15116.04 17198.58 776.82 o 8 2 0 31442.03 35789.21 1198.35 o 10 2 0 6001.34 6001.74 332.80 o 12 2 0 124.76 -77.86 160.55 o 14 2 0 1.50 82.81 229.84 o 16 2 0 3878.14 4755.07 371.58 o 18 2 0 4665.07 5109.03 666.76 o 20 2 0 9423.90 8855.47 874.63 o 22 2 0 1091.02 1891.31 563.07 o 24 2 0 201.52 474.51 534.61 o 1 3 0 1223.80 1439.46 132.78 o 3 3 0 14219.66 15275.33 727.07 o 5 3 0 20202.08 20992.52 723.18 o 7 3 0 6914.19 7542.64 375.30 o 9 3 0 1529.37 1911.92 254.91 o 11 3 0 3941.78 3583.01 313.96 o 13 3 0 18431.64 19983.06 967.06 o 15 3 0 12110.15 11835.72 681.88 o 17 3 0 1265.20 962.88 355.53 o 19 3 0 116.80 65.88 408.41 o 21 3 0 3050.26 3062.20 607.51 o 23 3 0 5574.42 5899.38 778.34 o 25 3 0 1108.13 966.00 576.94 o 0 4 0 9019.69 9340.51 646.76 o 2 4 0 3774.96 4182.31 195.33 o 4 4 0 1634.42 1929.81 144.84 o 6 4 0 601.11 752.90 150.53 o 8 4 0 2612.58 3077.16 396.81 o 10 4 0 1649.12 1894.43 224.76 o 12 4 0 278.69 182.56 201.64 o 14 4 0 682.53 630.29 360.36 o 16 4 0 110.30 -510.30 340.20 o 18 4 0 370.59 125.89 410.14 o 20 4 0 1527.49 736.12 471.57 o 22 4 0 2.01 -306.64 447.22 o 24 4 0 43.12 273.92 498.83 o 1 5 0 6426.80 6271.98 346.96 o 3 5 0 19878.62 19265.70 729.19 o 5 5 0 43734.84 45188.94 2381.73 o 7 5 0 24569.80 27021.01 1103.48 o 9 5 0 1036.57 753.75 173.07 o 11 5 0 6996.21 7325.61 370.55 o 13 5 0 14873.96 13663.46 895.29 o 15 5 0 31313.38 32234.06 1519.10 o 17 5 0 6061.46 5097.63 639.84 o 19 5 0 1429.02 1215.14 476.07 o 21 5 0 1920.34 2455.85 565.31 o 23 5 0 7644.14 6261.61 813.49 o 0 6 0 10933.90 11232.02 757.60 o 2 6 0 1830.51 2069.82 232.60 o 4 6 0 6779.86 7730.18 311.81 o 6 6 0 2004.15 2273.16 202.47 o 8 6 0 3531.64 3881.55 278.98 o 10 6 0 2934.64 3330.63 258.11 o 12 6 0 16.88 45.09 196.58 o 14 6 0 6.05 -133.20 222.99 o 16 6 0 616.23 94.39 276.04 o 18 6 0 23.75 118.70 404.20 o 20 6 0 278.96 366.95 642.37 o 22 6 0 9.42 -212.19 527.84 o 1 7 0 164.73 -99.55 179.59 o 3 7 0 19206.59 18944.98 810.49 o 5 7 0 13135.55 13243.42 618.85 o 7 7 0 3098.91 2947.42 315.01 o 9 7 0 1521.02 1714.51 179.44 o 11 7 0 5182.23 5962.43 322.54 o 13 7 0 2417.84 2510.86 273.72 o 15 7 0 734.21 815.78 241.82 o 17 7 0 10.10 -193.27 272.48 o 19 7 0 334.58 -120.74 336.54 o 21 7 0 2153.87 1959.46 458.96 o 23 7 0 2482.13 1847.00 622.08 o 0 8 0 11759.43 9579.80 721.27 o 2 8 0 23108.27 22704.56 962.61 o 4 8 0 4536.46 4684.28 350.31 o 6 8 0 280.74 123.18 146.21 o 8 8 0 8252.78 8698.95 901.72 o 10 8 0 4276.57 4762.46 261.58 o 12 8 0 187.85 140.81 174.98 o 14 8 0 13.92 161.41 204.39 o 16 8 0 2526.21 2734.48 386.68 o 18 8 0 5745.45 6431.35 698.89 o 20 8 0 9284.87 7949.75 878.07 o 22 8 0 1037.49 1554.36 778.83 o 1 9 0 1.46 -85.44 215.48 o 3 9 0 1001.06 854.96 255.61 o 5 9 0 1274.02 1328.21 317.20 o 7 9 0 1664.89 1561.15 274.33 o 9 9 0 179.84 352.01 216.94 o 11 9 0 62.79 245.54 234.68 o 13 9 0 226.24 198.27 299.31 o 15 9 0 17.96 136.98 247.84 o 17 9 0 69.10 -460.09 426.28 o 19 9 0 103.85 523.61 363.37 o 21 9 0 100.52 -234.98 430.62 o 0 10 0 37715.31 31989.72 1870.86 o 2 10 0 13896.81 13342.38 685.64 o 4 10 0 376.31 266.34 250.60 o 6 10 0 395.37 68.01 296.98 o 8 10 0 11802.04 12931.40 1223.64 o 10 10 0 10392.96 11714.96 633.59 o 12 10 0 163.50 198.59 247.08 o 14 10 0 338.01 375.42 267.46 o 16 10 0 2383.44 3027.64 427.27 o 18 10 0 7162.53 6883.10 580.04 o 1 11 0 474.79 -338.77 255.88 o 3 11 0 409.63 439.43 277.77 o 5 11 0 2508.76 2535.77 415.69 o 7 11 0 3417.85 3584.04 473.91 o 9 11 0 32.56 257.05 293.36 o 11 11 0 489.63 458.45 305.65 o 13 11 0 367.62 541.56 286.06 o 15 11 0 1912.53 2319.39 421.90 o 17 11 0 52.27 200.95 360.50 o 0 12 0 8252.42 8111.77 907.04 o 2 12 0 1362.28 1039.47 326.16 o 4 12 0 4.85 -405.09 273.56 o 6 12 0 2390.38 2423.56 440.04 o 8 12 0 646.07 674.10 377.31 o 10 12 0 1483.64 856.85 336.37 o 12 12 0 1736.26 818.26 594.67 o 14 12 0 32.50 446.98 344.66 o 16 12 0 669.48 913.67 463.45 o 1 13 0 2021.30 1456.97 358.70 o 3 13 0 7829.98 8184.19 579.46 o 5 13 0 9844.96 10054.81 772.47 o 7 13 0 1319.77 1559.28 553.26 o 9 13 0 142.37 110.49 340.94 o 11 13 0 1499.18 1427.80 485.70 o 13 13 0 9269.91 10212.88 679.75 o 0 14 0 297.47 809.14 501.55 o 2 14 0 2219.40 2515.18 416.44 o 4 14 0 185.74 100.36 336.37 o 6 14 0 225.45 112.59 422.52 o 8 14 0 260.92 40.39 450.76 o 10 14 0 250.90 210.33 360.27 o 12 14 0 235.24 -336.85 526.55 o 1 15 0 345.70 1004.64 381.39 o 3 15 0 6278.74 6008.22 564.67 o 5 15 0 10488.14 10171.89 809.56 o 7 15 0 1973.06 1908.61 506.36 o -25 1 1 27.33 372.45 934.41 o -23 1 1 1879.17 2927.43 682.86 o -21 1 1 5582.04 5915.19 1282.68 o -19 1 1 11767.16 12234.31 1012.48 o -17 1 1 4835.29 5033.52 300.56 o -15 1 1 1206.08 1491.41 214.22 o -13 1 1 15912.28 16022.83 622.02 o -11 1 1 4250.79 4032.88 233.53 o -9 1 1 9604.83 8875.28 348.76 o -7 1 1 6889.60 6943.87 333.63 o -5 1 1 916.77 893.52 125.68 o -3 1 1 32198.72 33528.10 1093.76 o -1 1 1 53836.08 59837.16 1512.80 o 1 1 1 44571.11 47645.25 3302.39 o 3 1 1 12625.77 15310.19 713.04 o 5 1 1 14770.56 19197.80 2374.54 o 7 1 1 14726.15 19017.31 1568.16 o 9 1 1 26207.48 39355.55 2121.20 o 11 1 1 3962.47 5673.16 635.94 o 13 1 1 4788.25 5852.19 525.80 o 15 1 1 19392.78 21862.31 1404.82 o 17 1 1 8430.20 8926.63 851.24 o 19 1 1 4539.73 4094.00 668.37 o 21 1 1 3054.62 3675.98 1585.40 o 23 1 1 128.14 45.52 498.57 o -24 2 1 1585.14 1472.60 649.02 o -22 2 1 2511.21 2984.34 649.90 o -20 2 1 1476.46 1765.69 889.98 o -18 2 1 6338.10 6457.48 397.31 o -16 2 1 7247.34 7827.05 413.23 o -14 2 1 4972.65 5383.54 476.60 o -12 2 1 124.50 -223.35 148.90 o -10 2 1 168.83 112.14 137.29 o -8 2 1 5490.80 5292.69 247.29 o -6 2 1 59.38 173.80 123.35 o -4 2 1 36431.95 37311.06 1229.64 o -2 2 1 6792.13 6468.54 248.30 o 0 2 1 59636.21 62977.72 1708.22 o 2 2 1 3796.65 4635.90 370.16 o 4 2 1 20598.20 21793.32 856.24 o 6 2 1 13872.69 13944.99 1506.49 o 8 2 1 3028.96 3996.34 1104.23 o 10 2 1 8371.06 8547.60 664.83 o 12 2 1 6692.94 7784.09 713.04 o 14 2 1 5861.22 5536.21 680.80 o 16 2 1 1155.68 681.09 426.63 o 18 2 1 3687.44 3522.27 619.75 o 20 2 1 2033.71 2332.95 596.50 o 22 2 1 5625.21 4734.28 754.56 o 24 2 1 1062.07 1224.32 946.97 o -25 3 1 1405.87 1171.99 746.96 o -23 3 1 23.94 503.33 627.00 o -21 3 1 1079.61 885.03 1235.63 o -19 3 1 1672.23 1946.30 411.26 o -17 3 1 432.67 499.68 218.95 o -15 3 1 519.30 632.60 227.02 o -13 3 1 841.64 606.73 194.55 o -11 3 1 22692.04 22678.74 817.25 o -9 3 1 7109.92 7159.04 338.50 o -7 3 1 3703.36 4236.35 286.89 o -5 3 1 4937.35 5225.14 217.21 o -3 3 1 808.79 792.79 134.43 o -1 3 1 659.07 599.63 110.12 o 1 3 1 7783.41 7965.62 367.46 o 3 3 1 6265.48 6280.75 314.82 o 5 3 1 7138.81 7303.66 369.66 o 7 3 1 57330.88 61844.62 2610.05 o 9 3 1 3690.55 3161.30 364.90 o 11 3 1 4235.26 4932.44 339.88 o 13 3 1 40.91 351.54 420.44 o 15 3 1 2513.91 3367.17 967.02 o 17 3 1 2129.98 1655.44 504.60 o 19 3 1 583.89 899.56 483.50 o 21 3 1 28.45 832.57 520.23 o 23 3 1 1553.19 611.24 535.10 o -24 4 1 4959.44 5255.73 814.98 o -22 4 1 1563.96 1302.30 554.13 o -20 4 1 2530.98 3150.54 595.11 o -18 4 1 19398.62 20178.62 1095.65 o -16 4 1 21465.52 21464.23 1182.98 o -14 4 1 11824.09 11861.49 583.78 o -12 4 1 10105.93 10460.22 518.12 o -10 4 1 4611.77 5349.96 336.94 o -8 4 1 9821.00 9214.77 615.19 o -6 4 1 2989.82 2606.11 170.95 o -4 4 1 7933.13 6995.02 314.41 o -2 4 1 912.04 800.32 165.28 o 0 4 1 24602.35 23450.97 903.15 o 2 4 1 44020.59 40010.03 1321.17 o 4 4 1 55099.83 52195.20 1925.14 o 6 4 1 43094.28 44181.47 1649.79 o 8 4 1 2022.40 2317.67 306.38 o 10 4 1 10570.37 10155.95 494.89 o 12 4 1 14367.61 14963.02 752.79 o 14 4 1 11645.11 9679.70 818.66 o 16 4 1 1595.40 1527.73 464.31 o 18 4 1 2530.39 2779.86 564.40 o 20 4 1 8286.54 7948.56 1364.78 o 22 4 1 6858.24 6062.15 791.84 o 24 4 1 2957.10 2810.78 663.55 o -23 5 1 1.86 -707.71 471.80 o -21 5 1 523.69 -361.56 517.35 o -19 5 1 308.15 -65.43 414.49 o -17 5 1 46.95 -9.68 252.53 o -15 5 1 211.93 -22.66 215.34 o -13 5 1 25.00 -73.17 187.47 o -11 5 1 2936.96 2723.27 243.00 o -9 5 1 2278.24 2392.15 189.87 o -7 5 1 2249.31 2565.55 184.13 o -5 5 1 423.44 610.61 172.58 o -3 5 1 3310.00 3599.25 368.22 o -1 5 1 2007.19 2161.15 336.90 o 1 5 1 6889.78 6769.48 308.98 o 3 5 1 9285.04 9210.69 386.08 o 5 5 1 6533.82 7145.57 332.65 o 7 5 1 1572.20 1598.06 194.83 o 9 5 1 883.78 1053.56 181.16 o 11 5 1 381.15 551.61 203.96 o 13 5 1 39.31 114.30 229.21 o 15 5 1 346.26 303.91 372.16 o 17 5 1 1179.99 1178.06 553.15 o 19 5 1 426.41 -190.50 425.06 o 21 5 1 0.92 101.14 459.43 o 23 5 1 20.61 550.47 502.77 o -24 6 1 3777.59 3979.98 611.25 o -22 6 1 1454.72 1424.88 454.06 o -20 6 1 1974.26 1496.48 425.41 o -18 6 1 5212.18 5447.08 542.67 o -16 6 1 8570.76 9642.56 605.41 o -14 6 1 9625.33 9937.23 488.80 o -12 6 1 4238.04 4794.08 317.06 o -10 6 1 135.33 26.40 150.86 o -8 6 1 5788.43 5745.93 370.88 o -6 6 1 14836.05 15065.59 651.53 o -4 6 1 8840.41 8469.19 435.86 o -2 6 1 329.97 424.24 183.42 o 0 6 1 16371.76 15324.64 577.41 o 2 6 1 68852.11 65079.64 1948.33 o 4 6 1 29087.68 27599.57 957.82 o 6 6 1 6149.59 5659.71 305.74 o 8 6 1 702.89 488.60 164.29 o 10 6 1 14615.50 14388.29 540.41 o 12 6 1 5591.08 6079.03 514.86 o 14 6 1 86.94 -346.99 386.18 o 16 6 1 253.00 -514.89 343.26 o 18 6 1 966.23 1282.65 624.75 o 20 6 1 5609.45 4738.55 677.11 o 22 6 1 2756.10 2702.21 622.69 o -23 7 1 596.00 -83.99 1068.99 o -21 7 1 1534.23 2086.97 571.96 o -19 7 1 5395.22 6197.58 514.30 o -17 7 1 1210.44 1162.57 271.20 o -15 7 1 1107.03 934.62 298.15 o -13 7 1 3368.71 3858.15 282.11 o -11 7 1 7232.49 8167.25 443.21 o -9 7 1 12498.71 13417.24 539.90 o -7 7 1 740.55 751.12 210.79 o -5 7 1 940.56 705.03 199.17 o -3 7 1 13005.69 13111.49 710.86 o -1 7 1 13539.78 12831.99 604.34 o 1 7 1 2968.29 2699.72 208.41 o 3 7 1 521.14 533.91 133.12 o 5 7 1 10147.33 9603.45 481.96 o 7 7 1 15673.53 16345.52 643.65 o 9 7 1 5384.22 5868.21 370.60 o 11 7 1 1863.22 2045.75 209.23 o 13 7 1 431.05 60.53 189.32 o 15 7 1 9464.36 9683.04 524.24 o 17 7 1 3177.64 2822.34 378.54 o 19 7 1 431.55 -39.67 359.71 o 21 7 1 260.43 -72.21 377.04 o -22 8 1 493.52 324.32 525.89 o -20 8 1 138.67 349.49 439.21 o -18 8 1 1406.16 1548.39 368.91 o -16 8 1 1055.62 1363.11 282.67 o -14 8 1 789.66 715.45 253.03 o -12 8 1 5418.07 6305.18 647.80 o -10 8 1 33.62 242.13 191.42 o -8 8 1 538.69 480.14 225.40 o -6 8 1 2925.36 2799.85 294.22 o -4 8 1 3659.29 2971.96 345.68 o -2 8 1 778.30 609.45 217.56 o 0 8 1 2770.94 2308.21 278.90 o 2 8 1 18208.84 17776.57 611.23 o 4 8 1 17450.75 16075.65 618.07 o 6 8 1 4345.30 4261.80 302.09 o 8 8 1 6154.37 7153.20 380.68 o 10 8 1 1687.69 1531.51 242.05 o 12 8 1 525.46 404.04 185.35 o 14 8 1 26.28 144.37 212.55 o 16 8 1 287.37 209.90 256.76 o 18 8 1 1325.62 1648.00 542.53 o 20 8 1 1969.28 1708.19 563.69 o -21 9 1 8414.42 8544.53 746.84 o -19 9 1 5547.00 5947.74 530.90 o -17 9 1 2804.62 2785.67 548.80 o -15 9 1 366.14 827.26 270.46 o -13 9 1 3821.93 4164.45 351.62 o -11 9 1 24829.33 27165.01 1451.13 o -9 9 1 3613.66 3504.34 346.55 o -7 9 1 98.23 37.65 232.20 o -5 9 1 10811.52 10461.67 653.98 o -3 9 1 19211.63 17676.53 805.93 o -1 9 1 17292.58 15987.62 752.65 o 1 9 1 18868.70 15825.56 750.98 o 3 9 1 2071.20 2270.59 190.40 o 5 9 1 4123.73 3770.16 289.78 o 7 9 1 29674.96 29286.38 1051.20 o 9 9 1 2269.07 2025.36 306.09 o 11 9 1 1021.90 899.56 252.28 o 13 9 1 2265.04 2351.45 300.82 o 15 9 1 9816.14 10290.71 650.26 o 17 9 1 11078.92 11429.79 714.20 o 19 9 1 6002.81 6476.31 750.78 o -20 10 1 0.80 229.30 369.03 o -18 10 1 56.10 219.67 341.73 o -16 10 1 323.22 476.50 333.66 o -14 10 1 1253.80 1708.83 334.09 o -12 10 1 1534.01 2290.65 554.85 o -10 10 1 1995.16 1492.11 355.45 o -8 10 1 674.60 681.41 305.02 o -6 10 1 51.28 -34.33 295.19 o -4 10 1 1104.17 934.98 270.54 o -2 10 1 77.69 46.51 244.88 o 0 10 1 4080.49 3949.64 553.17 o 2 10 1 2219.01 1945.08 307.76 o 4 10 1 177.60 126.74 295.37 o 6 10 1 2346.07 2474.57 311.26 o 8 10 1 869.78 1420.01 295.94 o 10 10 1 2412.68 3230.48 479.53 o 12 10 1 33.69 253.03 260.18 o 14 10 1 1295.39 1625.86 361.50 o 16 10 1 1322.05 964.31 366.90 o 18 10 1 19.28 -262.22 597.38 o -19 11 1 4489.40 4823.66 633.06 o -17 11 1 995.99 1620.99 456.12 o -15 11 1 3798.91 4480.66 458.57 o -13 11 1 17261.28 19409.52 930.48 o -11 11 1 618.92 564.99 301.91 o -9 11 1 2564.15 2238.15 348.64 o -7 11 1 775.39 394.08 291.19 o -5 11 1 1261.06 873.89 290.00 o -3 11 1 586.93 979.43 322.12 o -1 11 1 531.09 462.10 283.29 o 1 11 1 3985.52 3862.25 391.45 o 3 11 1 128.99 89.97 359.62 o 5 11 1 3755.42 3860.30 458.87 o 7 11 1 1782.25 2141.98 407.84 o 9 11 1 19675.74 19262.84 1358.35 o 11 11 1 4631.18 4906.59 417.71 o 13 11 1 984.64 1412.25 315.12 o 15 11 1 6018.23 6785.79 568.18 o 17 11 1 3664.54 4540.31 844.24 o -16 12 1 1051.92 1629.77 399.65 o -14 12 1 3663.11 4129.63 763.08 o -12 12 1 3447.21 4133.13 535.37 o -10 12 1 142.42 -92.84 335.83 o -8 12 1 3850.53 3529.56 409.41 o -6 12 1 5129.18 5706.56 558.50 o -4 12 1 9959.39 9393.17 882.49 o -2 12 1 907.32 712.27 314.33 o 0 12 1 7387.76 6699.22 628.38 o 2 12 1 6684.48 6842.92 510.63 o 4 12 1 3938.11 4748.11 513.04 o 6 12 1 1749.95 1578.43 419.56 o 8 12 1 6.40 -66.22 355.45 o 10 12 1 3757.04 3660.05 531.46 o 12 12 1 1976.51 2316.74 407.73 o 14 12 1 1628.16 2556.07 548.80 o 16 12 1 539.64 195.10 905.22 o -15 13 1 2.68 92.05 466.44 o -13 13 1 1230.09 1390.57 398.17 o -11 13 1 1894.66 2574.06 922.31 o -9 13 1 228.56 778.56 345.43 o -7 13 1 246.50 264.12 332.11 o -5 13 1 4.82 22.31 303.01 o -3 13 1 1564.74 1792.70 371.17 o -1 13 1 2994.45 2924.77 409.68 o 1 13 1 781.26 776.26 343.63 o 3 13 1 35.69 248.34 314.12 o 5 13 1 801.50 285.41 387.60 o 7 13 1 2986.16 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