# #_reflns_d_resolution_high .8387 # #loop_ # _symmetry_equiv_pos_as_xyz # 'x, y, z' # '-x+1/2, y, -z+1/2' # '-x, -y, -z' # 'x-1/2, -y, z-1/2' # #_cell_length_a 7.080 #_cell_length_b 6.8203 #_cell_length_c 29.473 #_cell_angle_alpha 90.000 #_cell_angle_beta 90.32 #_cell_angle_gamma 90.00 # # # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_f4br2 _shelx_title ' (hartel2) Os f4 br2 rg 13 TT abs korr ' _shelx_refln_list_code 4 _shelx_F_calc_maximum 398.90 _exptl_crystal_F_000 1096.00 _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 76397.30 83747.13 759.96 o 4 0 0 39566.17 43918.71 741.75 o 6 0 0 27444.29 30083.08 779.33 o 8 0 0 40.19 171.74 257.62 o 0 1 0 45919.05 43945.31 402.20 o 1 1 0 33134.69 33117.36 382.66 o 2 1 0 7137.76 6615.82 159.68 o 3 1 0 19759.66 19789.98 410.35 o 4 1 0 11394.64 10791.41 260.22 o 5 1 0 2448.95 2495.73 82.07 o 6 1 0 10261.77 10572.31 332.25 o 7 1 0 22684.14 23180.11 523.33 o 8 1 0 3.11 -213.62 249.23 o 0 2 0 35154.58 32020.16 439.36 o 1 2 0 27305.17 24762.90 408.84 o 2 2 0 9351.29 8767.86 192.20 o 3 2 0 52182.14 49872.14 718.18 o 4 2 0 77.98 123.59 127.78 o 5 2 0 816.84 853.68 65.02 o 6 2 0 458.13 171.86 197.01 o 7 2 0 13574.10 12801.70 429.00 o 8 2 0 29.27 157.08 251.33 o 0 3 0 120923.46 109613.24 1047.14 o 1 3 0 18118.98 16062.83 381.45 o 2 3 0 20088.24 19290.78 442.83 o 3 3 0 28188.38 25031.48 551.85 o 4 3 0 15174.85 14296.31 344.96 o 5 3 0 1877.87 1674.54 79.84 o 6 3 0 13294.12 12802.01 397.33 o 7 3 0 1417.58 1523.42 102.82 o 0 4 0 75203.66 69660.02 912.60 o 1 4 0 1525.68 1464.89 56.75 o 2 4 0 2835.26 2638.04 80.07 o 3 4 0 2329.53 2154.30 71.53 o 4 4 0 33075.29 29536.63 727.80 o 5 4 0 922.10 968.98 79.70 o 6 4 0 15060.85 14314.24 442.71 o 7 4 0 2482.00 2365.80 130.27 o 0 5 0 1825.66 1645.61 71.46 o 1 5 0 8552.13 8309.73 268.12 o 2 5 0 1.08 67.02 123.57 o 3 5 0 32805.79 31588.18 768.13 o 4 5 0 1332.87 1336.85 83.95 o 5 5 0 927.32 1015.00 90.18 o 6 5 0 1384.69 1244.21 109.10 o 0 6 0 4530.65 4356.62 116.04 o 1 6 0 8194.53 8018.37 222.79 o 2 6 0 912.41 964.76 79.70 o 3 6 0 17351.33 17007.91 446.73 o 4 6 0 2896.45 2782.03 111.45 o 5 6 0 1214.62 1201.97 104.88 o 0 7 0 18071.83 18525.49 478.92 o 1 7 0 995.19 952.16 92.28 o 2 7 0 914.04 1157.53 94.36 o 3 7 0 1014.45 1132.46 104.86 o 4 7 0 8044.17 8152.07 215.81 o 0 8 0 9899.91 10499.41 301.13 o 1 8 0 1876.06 1870.48 123.86 o -7 0 1 6731.69 7379.14 213.61 o -5 0 1 1725.84 1660.19 81.96 o -3 0 1 41912.16 45791.51 687.37 o -1 0 1 61877.31 65338.90 566.93 o 1 0 1 457.19 317.60 27.34 o 3 0 1 30906.25 31805.99 530.06 o 5 0 1 3719.64 3765.95 118.15 o 7 0 1 12768.36 14355.06 454.40 o -8 1 1 2755.80 3215.84 130.32 o -7 1 1 4041.48 4141.63 134.82 o -6 1 1 261.11 213.71 69.14 o -5 1 1 348.24 593.10 60.78 o -4 1 1 3430.36 4180.53 130.91 o -3 1 1 6462.05 6615.76 187.92 o -2 1 1 3702.93 3629.21 106.37 o -1 1 1 50819.51 51645.55 474.14 o 0 1 1 39874.24 36848.27 1299.10 o 1 1 1 806.83 600.06 35.79 o 2 1 1 3356.68 2893.20 78.60 o 3 1 1 24305.87 23381.13 449.03 o 4 1 1 21223.68 20700.03 485.69 o 5 1 1 3522.05 3641.68 111.76 o 6 1 1 28396.05 28710.89 729.60 o 7 1 1 5318.17 5307.90 154.07 o 8 1 1 1524.31 1636.82 115.42 o -8 2 1 4362.22 4062.49 145.31 o -7 2 1 1202.14 1283.91 94.41 o -6 2 1 598.15 620.51 75.47 o -5 2 1 237.69 276.57 58.67 o -4 2 1 12911.76 12359.74 288.49 o -3 2 1 3534.65 3448.12 86.68 o -2 2 1 708.15 587.81 39.89 o -1 2 1 4703.16 4396.47 140.93 o 0 2 1 99833.06 89265.95 613.46 o 1 2 1 7686.80 7458.98 168.54 o 2 2 1 5547.59 5236.83 166.38 o 3 2 1 2067.57 2089.07 63.18 o 4 2 1 27053.09 26934.65 587.03 o 5 2 1 9.18 52.36 129.85 o 6 2 1 33535.56 33454.49 789.03 o 7 2 1 193.78 377.08 83.80 o 8 2 1 1293.13 1481.04 115.38 o -7 3 1 6562.09 5865.65 196.51 o -6 3 1 1776.73 1808.06 94.50 o -5 3 1 3604.19 3367.34 96.93 o -4 3 1 8454.66 8345.15 261.85 o -3 3 1 10905.83 9744.29 255.36 o -2 3 1 2439.32 2377.61 75.88 o -1 3 1 47983.73 45820.33 646.09 o 0 3 1 16929.63 15913.81 267.86 o 1 3 1 1335.74 1400.36 48.36 o 2 3 1 5032.69 4825.54 140.06 o 3 3 1 28864.40 26458.06 568.15 o 4 3 1 2711.25 2450.75 77.90 o 5 3 1 4258.87 3959.62 116.03 o 6 3 1 2681.23 2563.34 103.04 o 7 3 1 8027.94 8042.97 230.77 o -7 4 1 2430.73 2092.52 121.85 o -6 4 1 361.02 375.08 85.91 o -5 4 1 341.66 406.52 73.34 o -4 4 1 1349.68 1190.28 73.47 o -3 4 1 9190.42 8662.35 274.96 o -2 4 1 756.37 776.16 54.54 o -1 4 1 18349.86 18067.72 451.53 o 0 4 1 6948.61 6205.68 144.47 o 1 4 1 9422.64 8617.59 239.62 o 2 4 1 2882.54 2781.58 67.43 o 3 4 1 51465.32 48701.52 846.72 o 4 4 1 1731.71 1604.89 77.72 o 5 4 1 7132.95 6640.92 188.47 o 6 4 1 3744.69 3541.34 120.01 o 7 4 1 5732.03 5878.05 168.79 o -6 5 1 1297.99 237.07 283.22 o -5 5 1 34.22 209.44 73.30 o -4 5 1 11922.15 11253.13 302.87 o -3 5 1 1184.82 1131.09 73.45 o -2 5 1 1760.19 1653.46 71.43 o -1 5 1 547.04 593.31 60.80 o 0 5 1 13717.72 12381.87 222.51 o 1 5 1 6124.97 5944.37 190.66 o 2 5 1 6742.22 6799.87 211.97 o 3 5 1 8842.59 8922.13 244.41 o 4 5 1 5624.45 5537.12 164.78 o 5 5 1 1151.82 1071.97 90.20 o 6 5 1 10188.14 9673.98 290.77 o -5 6 1 648.17 509.35 100.61 o -4 6 1 10755.05 10513.75 312.48 o -3 6 1 1298.46 1225.44 90.23 o -2 6 1 242.83 287.03 71.23 o -1 6 1 3748.22 3554.40 103.24 o 0 6 1 15791.79 15293.03 314.62 o 1 6 1 15.46 77.49 152.89 o 2 6 1 7819.75 7749.74 226.81 o 3 6 1 4512.67 4737.43 139.15 o 4 6 1 3736.26 3368.44 117.90 o 5 6 1 2214.95 2272.66 109.22 o -4 7 1 1.29 228.28 253.41 o -3 7 1 3676.72 3779.83 130.48 o -2 7 1 169.49 257.66 83.79 o -1 7 1 9590.17 9324.33 258.95 o 0 7 1 538.16 517.98 270.37 o 1 7 1 586.65 653.97 92.23 o 2 7 1 5.46 -117.28 203.15 o 3 7 1 20975.05 20790.16 561.72 o 4 7 1 266.04 634.80 108.94 o -1 8 1 2624.57 2565.68 134.48 o 0 8 1 2159.24 2301.71 93.55 o 1 8 1 741.72 138.36 257.84 o -8 0 2 15295.15 15990.49 431.48 o -6 0 2 19445.84 20162.79 488.56 o -4 0 2 806.09 1309.43 67.15 o -2 0 2 46577.25 49700.90 625.79 o 2 0 2 28269.69 27148.31 400.66 o 4 0 2 1626.74 1646.36 58.87 o 6 0 2 17901.91 20138.99 448.54 o 8 0 2 4548.89 4689.76 164.33 o -8 1 2 2340.26 2472.54 123.94 o -7 1 2 576.85 702.19 90.13 o -6 1 2 3498.77 3511.46 96.90 o -5 1 2 2745.79 2804.52 92.64 o -4 1 2 1251.86 1625.81 58.81 o -3 1 2 263.58 368.90 41.92 o -2 1 2 11055.04 11796.89 273.74 o -1 1 2 72206.82 76364.84 595.08 o 0 1 2 238.12 192.09 28.33 o 1 1 2 38104.02 37125.86 408.34 o 2 1 2 123.96 102.68 108.96 o 3 1 2 19971.76 18963.71 414.76 o 4 1 2 10.70 60.74 39.79 o 5 1 2 15230.08 14864.41 340.57 o 6 1 2 3227.95 3385.66 107.38 o 7 1 2 13.96 73.30 175.93 o 8 1 2 957.25 897.49 104.85 o -8 2 2 1946.79 1700.63 132.27 o -7 2 2 337.58 303.82 253.53 o -6 2 2 1604.01 1784.74 86.09 o -5 2 2 3755.62 3797.94 107.55 o -4 2 2 351.29 370.98 50.30 o -3 2 2 2165.18 2114.82 63.19 o -2 2 2 1542.36 1700.91 52.63 o -1 2 2 8371.84 8757.45 253.37 o 0 2 2 16315.39 15115.21 222.99 o 1 2 2 5048.92 4892.77 143.21 o 2 2 2 2128.68 2083.83 63.27 o 3 2 2 5750.19 5498.35 150.96 o 4 2 2 1442.97 1464.34 58.83 o 5 2 2 11608.31 11234.62 322.94 o 6 2 2 2537.84 2489.72 96.73 o 7 2 2 365.52 113.15 217.92 o 8 2 2 544.04 557.48 111.08 o -7 3 2 1.19 261.79 251.32 o -6 3 2 6763.11 6651.66 173.48 o -5 3 2 8284.03 7577.69 239.99 o -4 3 2 3362.03 3122.07 96.97 o -3 3 2 18203.89 17159.80 453.29 o -2 3 2 17079.18 16022.65 402.32 o -1 3 2 856.18 907.04 46.19 o 0 3 2 755.96 893.22 31.17 o 1 3 2 306.61 282.99 39.83 o 2 3 2 8002.67 7686.02 218.07 o 3 3 2 3414.24 3172.09 92.86 o 4 3 2 2.83 144.51 152.89 o 5 3 2 152.62 87.98 161.30 o 6 3 2 6842.58 6576.23 224.29 o 7 3 2 2229.71 2130.08 113.44 o -7 4 2 25.65 -261.80 265.99 o -6 4 2 4488.87 4244.75 143.32 o -5 4 2 695.70 645.75 79.67 o -4 4 2 3118.99 2745.81 96.86 o -3 4 2 383.24 197.01 178.15 o -2 4 2 14773.86 14609.58 315.30 o -1 4 2 10876.31 10133.77 251.09 o 0 4 2 3865.40 3828.34 80.70 o 1 4 2 7689.47 7285.99 228.02 o 2 4 2 19953.09 19155.44 504.03 o 3 4 2 2624.29 2673.30 79.99 o 4 4 2 1831.75 1880.39 79.84 o 5 4 2 5633.12 5640.97 179.58 o 6 4 2 4528.08 4297.66 120.14 o 7 4 2 84.41 178.04 255.54 o -6 5 2 11.78 217.81 232.47 o -5 5 2 13076.54 11760.52 319.99 o -4 5 2 24.14 -33.51 127.76 o -3 5 2 4839.48 4389.43 122.46 o -2 5 2 31.36 -146.61 150.80 o -1 5 2 5935.29 5920.93 169.41 o 0 5 2 540.26 452.27 285.12 o 1 5 2 4118.43 3984.68 122.41 o 2 5 2 1165.37 1019.97 67.16 o 3 5 2 4480.79 4289.74 120.27 o 4 5 2 711.71 717.05 77.58 o 5 5 2 6495.02 6260.87 188.12 o 6 5 2 47.04 37.70 64.93 o -5 6 2 4620.60 4460.58 134.85 o -4 6 2 1938.38 2001.30 102.90 o -3 6 2 4928.00 4797.23 151.89 o -2 6 2 1158.01 1292.43 81.83 o -1 6 2 81.19 94.26 152.91 o 0 6 2 537.15 547.79 53.30 o 1 6 2 320.41 402.32 71.24 o 2 6 2 6089.16 6541.02 238.89 o 3 6 2 2008.49 2241.30 100.83 o 4 6 2 2670.61 2661.32 113.52 o 5 6 2 739.35 618.43 98.53 o -4 7 2 2981.15 2863.31 136.65 o -3 7 2 7.51 -276.45 276.45 o -2 7 2 6738.76 6415.15 192.35 o -1 7 2 1.54 192.68 215.72 o 0 7 2 733.96 1015.38 105.87 o 1 7 2 13.63 .00 20.94 o 2 7 2 10876.86 11205.88 331.59 o 3 7 2 71.92 272.29 247.15 o 4 7 2 725.54 637.26 111.10 o -1 8 2 2154.95 2175.64 128.10 o 0 8 2 15.13 20.11 182.08 o 1 8 2 1720.68 1742.08 125.93 o -7 0 3 12922.74 13949.79 469.40 o -5 0 3 10510.27 11306.77 344.12 o -3 0 3 107469.26 111547.37 1184.05 o -1 0 3 3933.64 4296.88 140.28 o 1 0 3 59219.20 57877.09 543.62 o 3 0 3 1688.89 1627.53 52.64 o 5 0 3 21417.77 21930.52 567.07 o 7 0 3 9170.75 10104.16 305.61 o -8 1 3 3170.71 2952.57 134.59 o -7 1 3 1990.17 2241.09 109.22 o -6 1 3 13287.03 13761.62 391.60 o -5 1 3 8657.81 9832.58 293.83 o -4 1 3 90.84 67.03 123.59 o -3 1 3 35061.31 37448.71 576.17 o -2 1 3 87751.55 96319.27 846.50 o -1 1 3 1508.73 1749.77 46.49 o 0 1 3 59271.37 59959.18 2711.54 o 1 1 3 38376.03 36183.34 420.15 o 2 1 3 5668.16 5981.79 158.54 o 3 1 3 3223.90 2920.11 88.81 o 4 1 3 7778.96 6642.07 217.49 o 5 1 3 2551.98 2788.65 82.08 o 6 1 3 730.97 612.28 79.68 o 7 1 3 3573.12 3585.08 119.99 o 8 1 3 1135.47 1061.29 111.16 o -8 2 3 4890.20 4516.14 153.84 o -7 2 3 944.92 956.29 96.47 o -6 2 3 27959.60 28279.29 771.57 o -5 2 3 200.43 272.36 58.66 o -4 2 3 2831.05 3110.19 103.25 o -3 2 3 12.24 -115.19 115.19 o -2 2 3 64699.73 65521.64 742.63 o -1 2 3 1755.59 1896.07 56.95 o 0 2 3 93995.51 87643.90 1985.00 o 1 2 3 219.20 287.17 37.73 o 2 2 3 314.89 368.98 37.74 o 3 2 3 3740.26 3646.08 105.74 o 4 2 3 21192.24 20922.59 527.44 o 5 2 3 5088.64 5064.67 150.08 o 6 2 3 1191.76 1269.47 83.93 o 7 2 3 1473.10 1689.44 100.74 o 8 2 3 3255.67 3234.45 140.90 o -7 3 3 4980.93 5370.25 153.92 o -6 3 3 8400.45 8273.00 267.21 o -5 3 3 13395.40 13065.95 349.08 o -4 3 3 4729.83 4377.19 122.59 o -3 3 3 40961.73 40120.62 688.51 o -2 3 3 1876.07 1801.49 54.72 o -1 3 3 486.39 861.99 46.14 o 0 3 3 563.63 511.37 77.62 o 1 3 3 36736.67 36968.74 590.91 o 2 3 3 6411.27 6446.66 200.13 o 3 3 3 2302.22 2159.90 63.16 o 4 3 3 7489.45 7287.64 212.47 o 5 3 3 10359.96 9631.88 253.58 o 6 3 3 21.55 -152.89 203.16 o 7 3 3 4560.63 4665.48 155.94 o -7 4 3 1134.46 1050.80 115.36 o -6 4 3 1558.94 1366.41 98.65 o -5 4 3 18142.67 15892.69 421.97 o -4 4 3 624.94 543.02 67.09 o -3 4 3 45306.01 42704.78 787.80 o -2 4 3 8894.03 8722.19 258.17 o -1 4 3 212.30 234.68 46.10 o 0 4 3 8672.84 8666.01 170.69 o 1 4 3 52598.98 49952.01 797.63 o 2 4 3 978.53 984.28 56.66 o 3 4 3 12694.29 12100.22 315.32 o 4 4 3 3785.92 3712.26 122.27 o 5 4 3 1288.87 1231.84 86.04 o 6 4 3 14.09 247.13 219.91 o 7 4 3 1375.12 1409.89 119.59 o -6 5 3 12194.42 11911.54 312.79 o -5 5 3 1957.76 2028.77 98.71 o -4 5 3 219.33 .00 20.95 o -3 5 3 6209.98 5886.79 154.47 o -2 5 3 11185.30 10263.13 318.25 o -1 5 3 60.81 -39.80 43.99 o 0 5 3 10699.17 10376.57 461.52 o 1 5 3 5448.91 5477.39 150.21 o 2 5 3 2644.58 2773.37 86.27 o 3 5 3 4071.80 4185.51 130.73 o 4 5 3 9635.50 9107.29 280.55 o 5 5 3 93.39 -203.18 224.12 o 6 5 3 19.63 148.70 211.53 o -5 6 3 2708.24 2793.25 121.90 o -4 6 3 2334.82 2204.11 102.96 o -3 6 3 2241.88 2185.32 98.76 o -2 6 3 7907.51 7500.21 216.23 o -1 6 3 465.43 410.79 73.36 o 0 6 3 5198.90 5170.17 104.41 o 1 6 3 7241.29 7274.93 243.63 o 2 6 3 2683.09 2689.78 100.95 o 3 6 3 139.64 146.63 73.32 o 4 6 3 8890.46 9191.07 265.03 o 5 6 3 1788.81 1553.44 115.46 o -4 7 3 833.38 601.71 111.12 o -3 7 3 15579.28 16070.61 480.90 o -2 7 3 239.50 259.78 226.26 o -1 7 3 1050.45 943.84 92.29 o 0 7 3 718.56 829.28 62.99 o 1 7 3 19273.23 20031.54 511.81 o 2 7 3 37.27 -18.85 125.67 o 3 7 3 3872.73 4027.04 134.73 o 4 7 3 11.91 46.08 180.11 o -1 8 3 53.11 -159.18 247.15 o 0 8 3 1005.28 978.96 204.46 o 1 8 3 5371.99 5623.46 200.31 o -8 0 4 .87 293.21 104.72 o -6 0 4 17493.67 19005.77 474.01 o -4 0 4 5348.01 5690.75 173.93 o -2 0 4 101458.76 98200.84 976.08 o 0 0 4 159123.38 156021.17 725.40 o 2 0 4 27661.48 28277.17 455.07 o 4 0 4 145875.69 147302.58 1403.04 o 6 0 4 38746.33 39575.19 863.47 o 8 0 4 1049.57 1243.64 102.76 o -8 1 4 447.88 257.75 287.09 o -7 1 4 7960.95 7947.99 254.20 o -6 1 4 7611.18 7890.09 229.01 o -5 1 4 8883.26 8907.02 234.28 o -4 1 4 3331.61 3366.28 107.64 o -3 1 4 92761.51 96110.49 982.45 o -2 1 4 28996.68 31190.60 460.02 o -1 1 4 30276.99 32591.31 409.60 o 0 1 4 50287.73 51221.20 2183.61 o 1 1 4 17217.92 16819.40 297.28 o 2 1 4 4890.90 5082.32 151.55 o 3 1 4 12253.82 11352.79 338.31 o 4 1 4 22203.00 21113.75 503.76 o 5 1 4 3764.51 3586.02 99.14 o 6 1 4 9522.04 10219.64 325.41 o 7 1 4 8884.44 9080.30 254.53 o 8 1 4 952.01 872.32 104.85 o -8 2 4 508.25 616.13 113.17 o -7 2 4 7956.64 7460.68 254.12 o -6 2 4 154.63 -173.87 201.10 o -5 2 4 8789.44 8810.80 234.05 o -4 2 4 2754.73 2932.55 88.48 o -3 2 4 78632.14 81002.52 937.61 o -2 2 4 3144.42 2970.03 84.62 o -1 2 4 155.86 224.23 37.72 o 0 2 4 103.87 103.02 33.32 o 1 2 4 50846.04 47622.55 586.44 o 2 2 4 233.56 -6.29 48.21 o 3 2 4 27149.47 26168.81 521.32 o 4 2 4 9129.57 8886.08 260.48 o 5 2 4 1815.86 1762.95 77.75 o 6 2 4 2764.54 2753.46 100.97 o 7 2 4 17826.80 18312.28 502.24 o 8 2 4 209.88 -270.24 303.76 o -7 3 4 1987.67 1862.66 111.30 o -6 3 4 10063.53 9963.70 295.49 o -5 3 4 227.37 314.27 62.85 o -4 3 4 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