# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' 6frm12_0m in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 661.23 _exptl_crystal_F_000 2728.00 _reflns_d_resolution_high 0.8410 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 31.3651 _cell_length_b 8.7024 _cell_length_c 19.1498 _cell_angle_alpha 90.000 _cell_angle_beta 93.695 _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 6850.05 -44.12 22.06 o 4 0 0 106657.41 111664.95 1240.20 o 6 0 0 52434.37 50687.12 948.03 o 8 0 0 56573.18 57863.80 1132.87 o 10 0 0 160802.08 171608.08 2002.28 o 12 0 0 2485.80 3024.80 218.53 o 14 0 0 4772.48 5078.43 282.16 o 16 0 0 4460.09 4342.98 287.50 o 18 0 0 29682.76 29448.23 736.35 o 20 0 0 121105.98 114634.19 1718.50 o 22 0 0 53912.60 53545.14 1094.95 o 24 0 0 65883.88 64908.33 1324.72 o 26 0 0 3800.52 4331.87 386.04 o 28 0 0 44892.95 43246.75 1081.50 o 30 0 0 10971.13 10529.20 576.41 o 32 0 0 1275.38 1235.80 329.81 o 34 0 0 323.31 97.09 429.44 o 36 0 0 10.90 767.85 476.58 o 1 1 0 155.42 -85.48 66.63 o 3 1 0 54307.26 56548.91 1031.12 o 5 1 0 7652.33 8003.69 146.69 o 7 1 0 213570.80 219384.27 2313.79 o 9 1 0 140567.50 145124.78 1377.18 o 11 1 0 2241.80 2229.84 130.55 o 13 1 0 18273.65 18512.86 340.02 o 15 1 0 1826.51 1486.01 134.59 o 17 1 0 1783.30 2309.66 168.70 o 19 1 0 73569.35 76139.45 1197.70 o 21 1 0 24012.71 23345.35 534.54 o 23 1 0 1145.55 734.37 180.73 o 25 1 0 12122.59 12071.26 385.76 o 27 1 0 4445.65 5081.29 285.23 o 29 1 0 65.07 107.91 237.40 o 31 1 0 2396.19 2453.46 312.07 o 33 1 0 6874.53 6684.31 443.37 o 35 1 0 8.23 -141.63 219.88 o 37 1 0 779.59 410.58 404.23 o 0 2 0 4344.21 5131.74 204.85 o 2 2 0 99029.84 103551.16 874.59 o 4 2 0 5238.24 5415.92 197.24 o 6 2 0 2736.94 2948.00 161.80 o 8 2 0 38848.03 37424.06 515.48 o 10 2 0 367.70 195.15 101.65 o 12 2 0 7552.75 6824.78 261.60 o 14 2 0 35112.36 35393.05 528.01 o 16 2 0 31761.61 31918.11 470.19 o 18 2 0 6423.54 6810.14 240.02 o 20 2 0 19874.87 20313.26 414.88 o 22 2 0 11033.62 11035.96 334.91 o 24 2 0 19132.58 21030.68 1123.88 o 26 2 0 10473.74 10474.49 540.76 o 28 2 0 147.47 252.22 200.42 o 30 2 0 4250.12 3886.56 606.58 o 32 2 0 3234.41 2751.95 344.00 o 34 2 0 54.53 197.36 253.67 o 36 2 0 3.56 -248.70 250.16 o 1 3 0 5959.54 5206.21 177.87 o 3 3 0 37768.75 35756.75 694.56 o 5 3 0 6377.17 6351.74 197.09 o 7 3 0 31049.81 29106.46 437.99 o 9 3 0 29922.55 32223.14 494.18 o 11 3 0 53758.82 52205.54 716.75 o 13 3 0 4695.55 4981.79 240.03 o 15 3 0 26883.89 26256.34 539.92 o 17 3 0 50123.23 48646.73 1346.23 o 19 3 0 7529.30 8470.45 363.25 o 21 3 0 52062.92 51365.18 915.64 o 23 3 0 6364.79 6115.16 376.90 o 25 3 0 12237.99 13303.10 517.61 o 27 3 0 11857.63 12388.98 513.95 o 29 3 0 1007.61 912.30 249.55 o 31 3 0 12898.73 13331.89 584.81 o 33 3 0 2916.64 3417.97 394.81 o 35 3 0 11848.92 12994.30 944.11 o 0 4 0 20430.04 19794.69 507.68 o 2 4 0 18595.60 20676.18 503.96 o 4 4 0 6803.11 5326.84 198.68 o 6 4 0 13.43 110.29 86.95 o 8 4 0 18599.99 18883.30 382.55 o 10 4 0 1431.39 1000.93 129.49 o 12 4 0 4982.03 5138.98 242.10 o 14 4 0 12452.27 12723.14 495.94 o 16 4 0 5369.63 5680.83 293.72 o 18 4 0 2362.85 2283.79 220.68 o 20 4 0 10378.25 10670.60 423.12 o 22 4 0 48.69 87.16 172.36 o 24 4 0 9508.61 9453.09 823.54 o 26 4 0 1803.61 1741.79 283.71 o 28 4 0 14578.57 14775.25 796.93 o 30 4 0 507.66 -49.18 296.15 o 32 4 0 1835.37 1269.38 426.72 o 34 4 0 929.59 651.30 385.26 o 1 5 0 3307.44 2940.02 183.09 o 3 5 0 45197.61 44974.54 628.49 o 5 5 0 439.40 607.91 119.64 o 7 5 0 6894.49 6347.83 372.07 o 9 5 0 216.14 88.33 109.00 o 11 5 0 5609.21 5767.73 263.57 o 13 5 0 9.11 -86.04 113.74 o 15 5 0 10055.41 9058.78 423.14 o 17 5 0 3536.36 3562.95 261.23 o 19 5 0 1907.97 1790.10 463.05 o 21 5 0 4114.43 3554.99 590.94 o 23 5 0 208.98 101.82 320.91 o 25 5 0 15471.77 14738.40 775.63 o 27 5 0 6763.58 7937.09 702.74 o 29 5 0 972.69 1170.35 401.89 o 31 5 0 2657.85 2496.67 502.75 o 0 6 0 87368.72 83873.90 1425.97 o 2 6 0 207.13 164.46 132.52 o 4 6 0 93645.94 93290.52 1075.99 o 6 6 0 12318.90 12271.00 352.99 o 8 6 0 39.53 51.09 130.31 o 10 6 0 3437.69 3718.70 241.51 o 12 6 0 306.62 167.84 212.07 o 14 6 0 10089.20 9545.54 1169.98 o 16 6 0 3435.78 3397.80 407.50 o 18 6 0 42986.25 40856.95 1208.96 o 20 6 0 28023.48 29947.26 1806.67 o 22 6 0 48811.69 49847.79 1347.70 o 24 6 0 50512.06 50863.25 1415.77 o 26 6 0 117.39 -227.72 293.84 o 28 6 0 2729.99 2883.76 695.50 o 30 6 0 178.08 353.82 503.19 o 1 7 0 407.27 332.05 152.64 o 3 7 0 22905.80 22399.97 519.42 o 5 7 0 271.66 759.01 196.13 o 7 7 0 9844.69 9359.62 544.66 o 9 7 0 260.81 310.94 238.17 o 11 7 0 2484.69 3232.10 388.94 o 13 7 0 1612.77 1840.83 346.73 o 15 7 0 12520.02 12316.85 910.45 o 17 7 0 10136.14 10223.98 640.88 o 19 7 0 1851.73 1706.50 376.29 o 21 7 0 2389.23 2546.16 498.75 o 23 7 0 3661.12 3707.99 517.04 o 25 7 0 12394.70 11666.31 773.26 o 27 7 0 10010.51 10450.01 774.15 o 0 8 0 32557.71 31417.54 937.74 o 2 8 0 2121.11 2090.81 228.97 o 4 8 0 10631.04 11830.82 517.96 o 6 8 0 608.29 212.48 237.34 o 8 8 0 3438.42 3009.84 402.46 o 10 8 0 876.82 478.39 260.11 o 12 8 0 1690.93 1662.14 351.80 o 14 8 0 1025.73 630.51 302.60 o 16 8 0 2362.42 2547.96 592.11 o 18 8 0 1279.63 1408.41 379.35 o 20 8 0 5598.72 4591.71 770.89 o 22 8 0 3027.04 2851.91 501.93 o 1 9 0 15198.49 15560.05 624.75 o 3 9 0 21270.24 22312.40 739.98 o 5 9 0 319.46 278.89 271.17 o 7 9 0 20520.63 20609.89 1016.18 o 9 9 0 1365.52 1720.25 377.80 o 11 9 0 2422.27 3233.72 783.02 o 13 9 0 3906.10 4531.76 751.75 o 15 9 0 8114.79 7967.20 650.36 o 17 9 0 4483.64 4442.90 554.45 o 0 10 0 10014.68 12072.31 1155.28 o 2 10 0 2719.84 2183.80 737.04 o 4 10 0 571.63 547.71 341.80 o 6 10 0 21803.61 22200.21 962.80 o 8 10 0 106.04 168.01 299.91 o -37 1 1 3214.97 3748.70 517.69 o -35 1 1 35.85 27.12 235.25 o -33 1 1 2797.03 2819.28 337.70 o -31 1 1 85.80 76.24 198.63 o -29 1 1 13.51 -135.47 180.85 o -27 1 1 20551.50 21188.22 533.13 o -25 1 1 28665.74 28248.25 725.63 o -23 1 1 39566.34 39616.50 649.18 o -21 1 1 9891.70 8562.99 303.00 o -19 1 1 102951.68 101891.60 1085.74 o -17 1 1 6386.68 6945.02 273.32 o -15 1 1 14827.00 14180.31 311.58 o -13 1 1 25977.34 26496.83 403.46 o -11 1 1 430.15 472.39 92.00 o -9 1 1 1926.92 2224.27 110.68 o -7 1 1 6330.94 6382.02 139.32 o -5 1 1 70331.26 68696.63 864.94 o -3 1 1 1406.31 1740.04 119.47 o -1 1 1 289568.94 299244.91 5012.04 o 1 1 1 39828.13 40364.15 1292.04 o 3 1 1 152329.25 157397.06 1386.12 o 5 1 1 74508.58 74822.05 680.97 o 7 1 1 76.26 24.04 69.95 o 9 1 1 47256.12 46313.55 524.30 o 11 1 1 2010.68 2109.81 132.64 o 13 1 1 5066.76 5886.42 212.22 o 15 1 1 47949.35 45824.72 609.31 o 17 1 1 12667.63 12558.66 362.34 o 19 1 1 50601.02 49401.64 699.43 o 21 1 1 2592.85 2448.52 196.50 o 23 1 1 125375.20 120173.60 1322.14 o 25 1 1 60.81 54.24 144.21 o 27 1 1 16726.65 16363.69 470.57 o 29 1 1 11.36 3.21 153.75 o 31 1 1 3658.48 3936.65 456.30 o 33 1 1 70.42 155.72 233.31 o 35 1 1 1319.22 1085.53 426.16 o -36 2 1 6435.68 7059.87 497.61 o -34 2 1 5076.90 3945.74 492.36 o -32 2 1 5153.64 5308.06 411.42 o -30 2 1 4728.97 4793.11 383.41 o -28 2 1 3501.48 3738.66 367.19 o -26 2 1 9047.16 9828.48 451.21 o -24 2 1 474.97 316.09 187.43 o -22 2 1 37393.50 36762.52 600.08 o -20 2 1 46490.06 47375.88 834.05 o -18 2 1 28949.41 30125.13 620.64 o -16 2 1 47316.28 46545.78 1223.33 o -14 2 1 2125.68 1871.55 169.37 o -12 2 1 32807.66 31002.35 520.47 o -10 2 1 915.61 880.59 114.75 o -8 2 1 27664.58 26857.43 516.41 o -6 2 1 17006.04 17777.29 637.62 o -4 2 1 13166.31 13729.75 293.76 o -2 2 1 125902.84 127057.62 1232.30 o 0 2 1 18589.78 17954.50 253.92 o 2 2 1 135469.03 132424.22 1085.06 o 4 2 1 46914.67 45978.14 556.57 o 6 2 1 241398.30 247228.81 2206.49 o 8 2 1 47743.25 46971.13 495.84 o 10 2 1 56387.51 57500.68 616.88 o 12 2 1 76678.15 76031.82 777.11 o 14 2 1 19922.59 20095.24 358.97 o 16 2 1 1294.71 874.51 176.05 o 18 2 1 17508.49 18292.40 387.39 o 20 2 1 7722.12 7678.37 281.74 o 22 2 1 400.51 107.58 153.82 o 24 2 1 3046.79 3231.65 338.01 o 26 2 1 50877.29 52909.12 1198.09 o 28 2 1 610.12 820.09 256.34 o 30 2 1 38982.46 39755.69 1137.26 o 32 2 1 3219.12 3567.89 364.57 o 34 2 1 7493.24 6696.26 482.50 o 36 2 1 23.22 204.64 266.66 o -35 3 1 76.11 114.50 281.90 o -33 3 1 79.04 -69.52 302.66 o -31 3 1 970.51 604.43 248.51 o -29 3 1 75.83 -33.70 198.90 o -27 3 1 2679.99 2049.33 278.72 o -25 3 1 2143.65 1770.95 251.83 o -23 3 1 601.08 286.75 179.36 o -21 3 1 270.71 -102.13 151.62 o -19 3 1 129.79 212.65 152.99 o -17 3 1 2287.77 2194.56 206.12 o -15 3 1 4131.88 4539.39 288.91 o -13 3 1 48.15 -68.10 97.00 o -11 3 1 1782.19 2044.96 140.36 o -9 3 1 3700.92 4474.55 409.83 o -7 3 1 504.01 358.32 153.80 o -5 3 1 8521.85 9666.33 298.30 o -3 3 1 4851.37 5039.92 257.50 o -1 3 1 8325.43 8808.84 214.63 o 1 3 1 2250.24 2233.07 126.75 o 3 3 1 916.75 895.67 104.89 o 5 3 1 25002.94 25618.97 436.07 o 7 3 1 3409.83 3510.07 155.02 o 9 3 1 6955.97 6175.98 237.43 o 11 3 1 17963.24 18605.48 410.82 o 13 3 1 5916.04 6875.73 281.73 o 15 3 1 2088.76 2496.84 286.61 o 17 3 1 2134.21 2094.19 231.76 o 19 3 1 373.41 354.12 280.95 o 21 3 1 2953.83 2815.64 264.08 o 23 3 1 4322.22 4520.50 322.39 o 25 3 1 2986.03 2319.97 289.37 o 27 3 1 2173.71 2229.64 295.69 o 29 3 1 7034.42 7138.80 451.58 o 31 3 1 7.00 76.70 323.50 o 33 3 1 824.26 661.75 283.17 o 35 3 1 132.70 -63.69 252.36 o -34 4 1 1169.76 889.10 397.49 o -32 4 1 3296.26 3013.30 505.29 o -30 4 1 741.93 226.51 318.58 o -28 4 1 5438.03 6060.55 557.16 o -26 4 1 9947.39 10039.94 533.06 o -24 4 1 4715.68 4964.93 344.88 o -22 4 1 31266.50 31851.01 726.39 o -20 4 1 42765.98 43637.23 1090.17 o -18 4 1 8172.24 8644.80 358.06 o -16 4 1 57411.25 55562.43 1158.78 o -14 4 1 1304.28 1344.94 176.31 o -12 4 1 21381.01 21167.74 508.02 o -10 4 1 26584.88 27799.12 510.48 o -8 4 1 31016.79 30563.38 737.39 o -6 4 1 2928.06 3190.89 155.97 o -4 4 1 17429.85 15809.16 305.19 o -2 4 1 64520.50 64632.20 720.28 o 0 4 1 1699.99 2040.58 143.53 o 2 4 1 129358.31 127334.96 1186.11 o 4 4 1 50436.13 48860.34 613.81 o 6 4 1 35225.52 35084.34 566.88 o 8 4 1 12803.95 11801.77 418.01 o 10 4 1 4466.74 4426.49 410.16 o 12 4 1 86.73 141.01 103.10 o 14 4 1 36028.01 36659.79 664.78 o 16 4 1 1746.02 2214.29 333.67 o 18 4 1 5896.96 5877.62 312.76 o 20 4 1 40010.97 39023.95 789.26 o 22 4 1 28213.76 28359.55 699.89 o 24 4 1 4163.90 3987.02 329.60 o 26 4 1 36080.60 35287.35 850.25 o 28 4 1 2628.02 2339.56 310.75 o 30 4 1 23258.91 23179.65 748.15 o 32 4 1 704.15 1301.55 315.00 o 34 4 1 2412.47 1874.05 482.01 o -31 5 1 125.86 65.35 442.04 o -29 5 1 10771.03 12288.90 1055.39 o -27 5 1 4476.75 4523.56 740.78 o -25 5 1 5378.47 5735.32 748.25 o -23 5 1 32538.81 32433.23 1496.03 o -21 5 1 1764.67 1572.58 476.58 o -19 5 1 32248.38 31864.69 1396.14 o -17 5 1 6695.38 6177.57 948.73 o -15 5 1 21475.06 20500.31 479.40 o -13 5 1 6744.83 7291.08 314.33 o -11 5 1 6250.19 6120.95 244.67 o -9 5 1 18204.00 17938.89 390.65 o -7 5 1 416.14 305.20 100.42 o -5 5 1 79329.28 78932.48 1115.10 o -3 5 1 846.93 969.69 134.70 o -1 5 1 121922.90 121970.53 1216.34 o 1 5 1 39317.77 37784.36 570.78 o 3 5 1 31470.74 29892.62 504.58 o 5 5 1 16944.47 15789.18 705.88 o 7 5 1 1857.65 2270.95 185.78 o 9 5 1 125.97 120.93 116.13 o 11 5 1 2075.16 2813.93 211.22 o 13 5 1 232.29 207.37 134.69 o 15 5 1 2991.45 3218.28 243.51 o 17 5 1 13184.35 12161.75 435.54 o 19 5 1 25155.98 26446.76 848.16 o 21 5 1 9898.90 10266.02 447.52 o 23 5 1 68741.60 69300.09 1605.64 o 25 5 1 1514.65 1540.34 388.81 o 27 5 1 28117.88 27130.69 1050.76 o 29 5 1 14987.34 16590.76 876.81 o 31 5 1 14.40 74.48 482.18 o -30 6 1 480.09 933.56 560.60 o -28 6 1 167.26 -257.38 402.13 o -26 6 1 7309.91 6924.74 1922.20 o -24 6 1 609.23 798.88 471.91 o -22 6 1 1906.27 1341.83 351.48 o -20 6 1 461.23 674.41 307.30 o -18 6 1 281.75 429.44 266.66 o -16 6 1 6.12 -133.21 221.94 o -14 6 1 1889.61 1931.27 546.83 o -12 6 1 4526.27 4174.02 396.07 o -10 6 1 14.15 173.49 257.43 o -8 6 1 4555.48 4406.11 242.64 o -6 6 1 90.36 -15.83 116.30 o -4 6 1 16013.12 16555.63 403.37 o -2 6 1 5040.84 4884.95 245.00 o 0 6 1 596.53 467.14 134.78 o 2 6 1 2232.72 2556.54 199.35 o 4 6 1 14089.06 13966.66 381.05 o 6 6 1 3848.89 3371.09 307.40 o 8 6 1 235.57 259.05 142.18 o 10 6 1 1883.58 1694.88 198.84 o 12 6 1 2649.18 2639.86 229.56 o 14 6 1 4388.84 4130.44 407.87 o 16 6 1 725.87 1000.30 302.28 o 18 6 1 13654.23 12984.40 681.49 o 20 6 1 2063.75 2461.04 391.63 o 22 6 1 1370.72 1151.88 326.69 o 24 6 1 54.58 155.96 287.69 o 26 6 1 273.68 143.64 276.51 o 28 6 1 2881.93 3291.26 739.38 o 30 6 1 18.89 133.03 460.71 o -27 7 1 7728.53 8086.42 1135.67 o -25 7 1 3994.15 3974.80 527.30 o -23 7 1 20356.00 21655.53 950.42 o -21 7 1 17746.03 18060.37 841.12 o -19 7 1 35587.54 34643.85 1677.37 o -17 7 1 2533.52 2846.53 525.59 o -15 7 1 35282.43 36024.45 1933.87 o -13 7 1 1176.51 856.97 439.24 o -11 7 1 2839.49 3091.20 388.30 o -9 7 1 139.56 113.46 219.58 o -7 7 1 7329.75 6830.89 648.82 o -5 7 1 6556.40 6856.46 353.24 o -3 7 1 6695.20 6372.94 297.97 o -1 7 1 40845.27 39852.49 697.11 o 1 7 1 21032.03 19647.25 489.01 o 3 7 1 21212.95 20399.40 494.89 o 5 7 1 41865.39 41662.84 801.03 o 7 7 1 14722.38 14652.79 545.35 o 9 7 1 3047.37 2773.16 370.36 o 11 7 1 3079.29 3124.99 386.47 o 13 7 1 10953.60 11252.93 635.19 o 15 7 1 9101.60 8939.52 587.39 o 17 7 1 705.33 462.70 264.38 o 19 7 1 24211.55 22931.71 927.34 o 21 7 1 426.73 656.18 376.46 o 23 7 1 16053.04 17549.32 1910.99 o 25 7 1 6.52 -281.25 262.25 o 27 7 1 7614.13 7627.09 1400.10 o -22 8 1 9336.73 8242.52 673.74 o -20 8 1 3482.62 3550.57 511.59 o -18 8 1 3163.80 4446.60 512.28 o -16 8 1 14441.45 15379.99 771.78 o -14 8 1 375.15 396.57 298.04 o -12 8 1 23472.46 22661.43 1329.85 o -10 8 1 7631.48 8016.67 563.15 o -8 8 1 34683.87 32857.29 1026.14 o -6 8 1 9408.61 9150.25 722.06 o -4 8 1 3640.35 4170.58 354.24 o -2 8 1 3236.25 3288.80 272.32 o 0 8 1 6975.73 6221.57 327.30 o 2 8 1 5207.75 5373.12 314.12 o 4 8 1 1.78 -152.25 149.92 o 6 8 1 35166.29 34449.14 1035.08 o 8 8 1 18441.93 19518.41 1591.95 o 10 8 1 1382.28 1378.60 339.64 o 12 8 1 26631.63 26116.42 960.62 o 14 8 1 19.79 402.00 272.92 o 16 8 1 6737.52 7066.62 590.55 o 18 8 1 2159.04 1466.11 627.82 o 20 8 1 5213.98 4116.85 537.20 o 22 8 1 7505.18 7822.46 676.16 o -17 9 1 843.82 326.07 334.76 o -15 9 1 7309.28 6934.38 617.21 o -13 9 1 6896.44 6888.08 601.21 o -11 9 1 353.11 435.20 290.08 o -9 9 1 3.01 -175.00 250.80 o -7 9 1 1.58 236.48 448.34 o -5 9 1 306.14 380.61 240.30 o -3 9 1 7127.07 8061.81 516.86 o -1 9 1 3251.15 2905.40 575.12 o 1 9 1 581.12 312.82 197.67 o 3 9 1 2763.50 2876.13 710.70 o 5 9 1 1467.43 1701.60 369.26 o 7 9 1 2544.92 2640.78 422.16 o 9 9 1 4860.30 4743.95 805.66 o 11 9 1 115.74 516.35 319.94 o 13 9 1 5876.30 6319.10 581.57 o 15 9 1 682.95 315.91 311.73 o 17 9 1 4759.71 4960.64 573.24 o -8 10 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