data_2105916 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 6.8725 _cell_length_b 11.0015 _cell_length_c 11.8585 _exptl_crystal_F_000 976.00 _reflns_d_resolution_high 0.7106 _cod_data_source_file xk5015cmpd_4_97.1_kbarsup44.hkl _cod_data_source_block cmpd_4_97.1_kbar #BEGIN Tags that were not found in dictionaries: _shelx_title ' s3ptbr9 in P2(1)2(1)2(1) pressure = 97.1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 201.16 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' 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 4030.52 3996.72 114.87 o 4 0 0 11679.37 11976.25 546.93 o 6 0 0 14578.36 15043.45 827.01 o 8 0 0 4237.24 4658.23 428.45 o 2 1 0 9473.73 9356.34 579.24 o 5 1 0 2424.86 2458.30 104.97 o 6 1 0 5269.76 5270.92 212.58 o 7 1 0 12652.06 13212.14 521.90 o 8 1 0 5346.92 5355.81 333.83 o 0 2 0 119.77 149.83 14.53 o 3 2 0 12440.84 13504.66 419.67 o 4 2 0 7343.12 7465.77 169.30 o 5 2 0 21715.84 21970.59 479.60 o 6 2 0 3157.20 3137.83 148.24 o 7 2 0 7735.87 7775.90 470.59 o 8 2 0 1675.18 1440.42 210.51 o 4 3 0 9343.79 9765.65 215.61 o 5 3 0 147.92 159.35 19.50 o 6 3 0 87.93 69.89 24.24 o 7 3 0 1199.36 1201.47 87.75 o 8 3 0 17928.41 16838.38 1161.89 o 3 4 0 17954.01 17222.57 748.06 o 5 4 0 3225.52 3272.02 103.00 o 6 4 0 7637.71 7979.12 264.83 o 7 4 0 90.05 49.89 39.92 o 8 4 0 894.35 688.60 149.25 o 1 5 0 1556.37 1489.03 48.79 o 3 5 0 21643.12 21543.29 770.22 o 4 5 0 1066.87 1070.42 48.35 o 5 5 0 3544.06 3689.44 133.17 o 6 5 0 316.64 288.96 41.96 o 7 5 0 8065.64 7734.48 425.90 o 0 6 0 21760.59 20939.16 908.55 o 1 6 0 14090.78 13708.38 549.57 o 2 6 0 9822.77 9669.05 205.59 o 3 6 0 2608.91 2482.64 72.89 o 4 6 0 1620.19 1646.85 75.28 o 5 6 0 15647.76 16374.54 405.57 o 6 6 0 169.21 109.04 37.59 o 7 6 0 6943.94 6734.88 320.63 o 1 7 0 14614.44 15039.87 339.85 o 3 7 0 13687.75 13222.70 418.34 o 4 7 0 5804.04 5960.83 188.20 o 5 7 0 59.21 73.15 27.34 o 6 7 0 400.52 405.66 52.80 o 7 7 0 2168.09 1945.35 248.73 o 8 7 0 1549.40 1428.11 227.77 o 0 8 0 26455.97 27907.34 1214.67 o 1 8 0 1237.65 1166.14 56.72 o 2 8 0 2257.59 2373.21 96.06 o 3 8 0 1391.66 1372.09 77.66 o 4 8 0 921.45 1005.78 77.65 o 5 8 0 206.45 191.59 37.70 o 6 8 0 39421.13 39562.64 1367.71 o 7 8 0 234.17 215.18 91.71 o 1 9 0 15316.52 15616.41 362.60 o 2 9 0 14969.45 14999.33 377.25 o 3 9 0 9683.08 9892.05 357.57 o 4 9 0 2041.95 2005.76 119.31 o 5 9 0 221.95 237.74 49.99 o 6 9 0 2270.98 2163.88 252.40 o 0 10 0 5060.94 5138.63 214.28 o 1 10 0 19913.35 20269.30 495.86 o 2 10 0 1102.48 1113.67 62.13 o 3 10 0 130.05 62.77 37.10 o 4 10 0 795.85 838.94 88.11 o 5 10 0 18273.57 20316.02 906.65 o 6 10 0 1102.80 728.69 314.66 o 1 11 0 265.36 249.75 31.36 o 2 11 0 18047.85 17282.45 517.50 o 3 11 0 7848.77 7843.88 356.43 o 4 11 0 37.93 21.64 29.78 o 5 11 0 1167.98 1208.11 140.25 o 6 11 0 96.80 127.09 83.96 o 0 12 0 11812.26 11687.57 489.86 o 1 12 0 307.56 346.21 41.67 o 2 12 0 13116.50 13215.25 471.47 o 3 12 0 1675.95 1688.30 132.73 o 4 12 0 12252.73 12493.19 924.29 o 5 12 0 324.14 258.72 72.34 o 6 12 0 7821.43 7541.68 649.10 o 1 13 0 6205.69 5878.29 231.39 o 2 13 0 3714.64 3872.76 274.67 o 3 13 0 3729.89 3699.76 269.13 o 4 13 0 6499.35 6229.39 388.37 o 5 13 0 283.80 275.40 109.08 o 0 14 0 3129.80 2768.52 329.12 o 1 14 0 9457.31 8753.75 502.66 o 2 14 0 259.71 120.02 127.68 o 3 14 0 252.30 122.93 83.24 o 1 15 0 140.37 187.56 97.93 o 3 0 1 4838.40 5055.01 138.35 o 4 0 1 15636.66 14977.32 423.46 o 5 0 1 18256.94 17867.46 447.14 o 6 0 1 9001.34 9099.92 326.90 o 7 0 1 26.78 11.48 26.03 o 8 0 1 8913.64 9182.07 704.22 o -8 1 1 7346.27 7259.20 734.39 o -7 1 1 14202.50 14806.05 713.48 o -6 1 1 5979.33 6273.99 281.78 o -3 1 1 1229.89 1209.72 56.24 o -2 1 1 2424.88 2500.59 91.54 o 2 1 1 1332.06 1356.11 54.25 o 3 1 1 1737.59 1616.01 54.99 o 6 1 1 6535.07 6839.08 233.33 o 7 1 1 14843.30 15665.53 611.03 o 8 1 1 6644.53 6697.66 551.27 o -8 2 1 354.33 405.97 79.17 o -7 2 1 7188.03 6403.92 820.45 o -6 2 1 4583.54 5024.65 238.95 o -5 2 1 5286.09 5522.75 156.82 o -4 2 1 18394.53 18689.56 582.39 o -2 2 1 3478.32 3449.36 109.52 o 2 2 1 3915.66 3630.45 123.37 o 4 2 1 15557.40 15884.08 404.79 o 5 2 1 4742.13 4679.07 148.91 o 6 2 1 4107.73 4233.39 183.02 o 7 2 1 7166.32 7226.96 326.87 o -8 3 1 2148.65 2220.83 271.53 o -7 3 1 5111.63 5524.12 233.38 o -6 3 1 11791.29 12002.89 826.04 o -5 3 1 12699.72 13370.80 331.98 o -4 3 1 7693.04 7609.60 214.57 o 2 3 1 29601.65 27575.54 1821.92 o 4 3 1 7847.88 7787.44 218.03 o 5 3 1 12686.03 12591.00 314.21 o 6 3 1 11528.12 11790.64 331.76 o 7 3 1 6482.57 6761.43 383.51 o 8 3 1 1605.99 1193.57 185.31 o -7 4 1 9244.90 9802.12 419.32 o -6 4 1 3470.87 3447.68 184.84 o -5 4 1 10131.86 10453.37 270.16 o -4 4 1 19572.85 19062.87 503.33 o -3 4 1 1646.73 1515.04 106.20 o 0 4 1 7652.33 7425.46 317.39 o 2 4 1 26122.73 22715.20 1550.63 o 3 4 1 1669.19 1667.34 56.82 o 4 4 1 19482.09 19250.76 596.80 o 5 4 1 9144.44 9230.31 242.92 o 6 4 1 3944.45 3939.98 143.50 o 7 4 1 6998.81 7591.66 421.05 o 8 4 1 6272.80 5623.49 349.10 o -7 5 1 1795.42 1849.93 165.09 o -6 5 1 3681.47 3780.09 173.19 o -5 5 1 12259.44 13183.84 422.08 o -4 5 1 14865.49 15343.01 490.46 o -2 5 1 2543.93 2555.06 84.23 o -1 5 1 6380.60 6533.10 168.84 o 0 5 1 10185.33 10449.41 355.70 o 1 5 1 6510.30 6151.97 249.11 o 2 5 1 3501.15 3258.75 90.65 o 4 5 1 13425.36 13224.72 332.14 o 5 5 1 10331.24 10516.05 274.39 o 6 5 1 4458.20 4661.76 195.50 o 7 5 1 2221.16 1971.94 170.38 o 8 5 1 4723.02 4382.21 691.36 o -7 6 1 6762.79 7027.49 404.73 o -6 6 1 17325.47 18344.76 604.52 o -5 6 1 4936.59 5208.38 173.11 o -4 6 1 4490.09 4529.29 165.83 o -2 6 1 11686.78 11904.25 385.99 o -1 6 1 5220.26 5635.98 168.60 o 0 6 1 7323.58 7564.93 236.77 o 1 6 1 5092.10 4755.49 251.47 o 2 6 1 11595.98 10979.36 318.08 o 4 6 1 4752.37 4316.24 116.69 o 5 6 1 5038.25 5117.06 147.35 o 6 6 1 18087.87 17689.49 504.21 o 7 6 1 7075.41 6781.61 323.42 o 8 6 1 123.67 43.03 43.19 o -7 7 1 6506.53 6009.54 515.18 o -6 7 1 3927.49 3758.66 162.71 o -5 7 1 5732.97 5737.26 210.01 o -4 7 1 3819.29 3873.34 186.85 o -3 7 1 1420.70 1323.86 73.33 o 0 7 1 896.61 941.17 62.98 o 2 7 1 27150.30 23993.58 1038.45 o 3 7 1 1681.67 1673.46 127.26 o 4 7 1 3172.16 3060.26 122.28 o 5 7 1 4782.31 4547.78 383.98 o 6 7 1 3930.75 3827.73 184.09 o -6 8 1 303.01 332.44 62.42 o -5 8 1 22752.84 24587.76 914.80 o -4 8 1 4631.58 4777.95 238.50 o -3 8 1 6384.52 6794.74 257.62 o -2 8 1 16442.69 16636.96 479.88 o -1 8 1 4217.43 4140.65 139.70 o 0 8 1 108.64 134.70 21.40 o 1 8 1 4646.00 4449.49 152.12 o 2 8 1 15726.57 15211.79 442.86 o 3 8 1 5649.03 5762.79 184.45 o 4 8 1 4525.17 4261.77 188.64 o 5 8 1 24768.26 24720.56 1229.16 o 6 8 1 109.78 66.41 32.86 o -6 9 1 7309.00 7902.56 372.20 o -5 9 1 5484.53 5607.53 280.56 o -4 9 1 4673.24 4713.43 241.33 o -3 9 1 407.72 490.66 62.86 o -2 9 1 14516.28 14999.09 444.72 o -1 9 1 24451.81 25649.58 713.29 o 0 9 1 8477.31 8491.14 247.72 o 1 9 1 22406.85 23014.89 549.50 o 2 9 1 13592.87 13506.48 375.29 o 3 9 1 576.62 556.03 50.00 o 4 9 1 4880.16 5103.59 255.30 o 5 9 1 5598.25 5806.11 285.51 o 6 9 1 7184.84 6852.13 582.28 o -6 10 1 9456.38 9907.39 548.30 o -5 10 1 151.85 184.99 47.81 o -4 10 1 3565.09 3494.08 201.32 o -3 10 1 11929.76 12296.29 501.71 o -2 10 1 3503.30 3731.96 141.49 o -1 10 1 1928.62 1956.21 92.52 o 0 10 1 3906.05 4097.64 138.29 o 1 10 1 2125.67 1948.51 85.35 o 2 10 1 3993.85 4196.14 148.67 o 3 10 1 10981.95 10695.17 446.70 o 4 10 1 5259.24 5202.36 228.30 o 5 10 1 256.76 306.32 57.72 o -6 11 1 3091.77 2698.06 571.98 o -5 11 1 2257.26 2355.07 203.93 o -4 11 1 4822.12 4754.99 253.34 o -3 11 1 11051.99 11060.88 467.20 o -2 11 1 3707.66 3831.78 183.17 o -1 11 1 9272.36 9428.52 286.54 o 0 11 1 7502.14 7523.04 238.58 o 1 11 1 8316.62 8532.75 245.39 o 2 11 1 4089.39 4050.97 155.12 o 3 11 1 11916.55 12207.21 436.63 o 4 11 1 4576.98 4442.75 239.70 o 5 11 1 2994.29 2734.62 315.11 o -6 12 1 2654.02 2945.02 353.98 o -5 12 1 3079.21 3241.55 299.25 o -4 12 1 2584.92 2677.24 218.76 o -3 12 1 710.84 662.78 81.58 o -2 12 1 5903.97 5870.44 251.90 o -1 12 1 5576.42 5435.60 193.55 o 0 12 1 3374.24 3139.87 133.55 o 1 12 1 5765.52 5614.62 197.58 o 2 12 1 4979.33 4500.18 188.22 o 3 12 1 570.69 606.95 95.49 o 4 12 1 2084.58 2252.76 279.51 o -4 13 1 2097.92 2118.75 195.30 o -3 13 1 6314.61 6495.12 394.90 o -2 13 1 4216.15 4226.43 291.47 o -1 13 1 4841.69 4590.59 194.83 o 0 13 1 3805.78 3697.29 168.56 o 1 13 1 5066.57 4971.57 205.87 o 2 13 1 5057.99 5049.12 465.81 o -3 14 1 7126.66 7541.55 638.14 o -2 14 1 569.91 632.07 103.90 o -1 14 1 3958.09 4083.52 293.01 o 0 14 1 8991.20 8532.91 492.69 o 1 14 1 4208.50 4259.92 309.52 o -1 15 1 3285.16 2349.48 308.37 o 0 15 1 2370.71 2366.78 219.71 o 1 15 1 3838.73 3464.74 403.89 o 4 0 2 1202.28 1116.29 59.77 o 5 0 2 898.04 939.10 69.68 o 6 0 2 469.39 506.38 73.48 o 7 0 2 6992.71 7177.09 399.45 o 8 0 2 936.02 915.99 163.15 o 9 0 2 9772.96 10263.34 1002.52 o -9 1 2 967.53 878.92 245.49 o -7 1 2 5473.29 5852.10 280.36 o -6 1 2 7928.01 8591.86 444.80 o -5 1 2 20116.71 20148.44 900.69 o -4 1 2 9894.00 10087.05 460.00 o -3 1 2 3979.49 3766.97 271.38 o -2 1 2 3643.27 3588.72 221.58 o 3 1 2 3245.36 3188.66 181.49 o 4 1 2 9333.92 8872.19 331.10 o 5 1 2 16239.76 16078.84 494.73 o 6 1 2 7534.40 8030.97 343.59 o 7 1 2 6051.01 6057.65 248.18 o 8 1 2 386.53 376.98 75.75 o 9 1 2 1001.24 990.88 129.84 o -9 2 2 398.96 424.71 87.49 o -7 2 2 689.74 702.20 77.11 o -6 2 2 9938.19 10928.36 768.91 o -5 2 2 3297.95 3647.04 284.26 o -3 2 2 8284.23 8281.25 315.67 o -1 2 2 3209.41 2835.68 211.26 o 3 2 2 8021.79 7922.78 286.17 o 5 2 2 3202.35 3076.26 110.50 o 6 2 2 12017.86 11857.03 409.44 o 7 2 2 563.00 554.45 59.35 o 8 2 2 12794.39 11756.46 631.68 o 9 2 2 359.98 240.12 99.68 o -9 3 2 1388.25 1492.48 231.98 o -7 3 2 3592.41 3798.40 208.68 o -6 3 2 10831.02 12032.53 590.15 o -5 3 2 10623.46 11233.42 541.69 o -4 3 2 15034.82 16263.13 1101.22 o -3 3 2 3418.10 3524.25 159.91 o -2 3 2 14454.07 13922.86 1014.77 o 3 3 2 3514.46 3417.99 180.30 o 4 3 2 13403.36 13397.74 411.65 o 5 3 2 10092.05 10499.69 342.46 o 6 3 2 10753.85 10394.04 445.07 o 7 3 2 3035.57 3109.36 182.62 o 8 3 2 2924.34 2881.78 260.46 o -9 4 2 8326.38 7400.08 635.75 o -8 4 2 668.81 489.90 126.22 o -7 4 2 9220.55 9140.20 687.05 o -6 4 2 1739.37 1689.27 118.83 o -5 4 2 1557.56 1626.74 135.85 o -4 4 2 3101.40 3419.01 169.29 o -2 4 2 7807.78 7621.35 293.84 o 0 4 2 12357.55 12349.98 548.18 o 2 4 2 7300.53 7293.11 413.05 o 3 4 2 40465.07 38304.30 2588.55 o 4 4 2 2804.73 2727.54 100.21 o 5 4 2 1393.52 1397.25 87.19 o 6 4 2 1423.58 1242.64 76.43 o 7 4 2 11224.74 10202.04 375.19 o 8 4 2 686.47 687.99 102.32 o -8 5 2 665.88 722.11 108.35 o -7 5 2 3243.28 3093.22 318.92 o -6 5 2 8136.00 8426.70 449.43 o -5 5 2 15013.08 15136.81 445.93 o -4 5 2 24103.28 24507.59 1528.76 o -3 5 2 446.72 482.09 31.86 o -2 5 2 6497.79 6555.17 261.70 o 1 5 2 24868.58 22109.29 1344.13 o 2 5 2 5571.78 5570.33 190.83 o 3 5 2 563.53 568.24 34.55 o 4 5 2 20916.94 20763.70 527.30 o 5 5 2 15697.79 15532.31 487.80 o 6 5 2 8571.92 8236.94 320.49 o 7 5 2 2911.45 2621.09 165.47 o 8 5 2 606.77 177.41 82.46 o -7 6 2 620.45 659.97 80.90 o -6 6 2 1986.35 2025.03 108.69 o -5 6 2 878.55 935.99 72.10 o -4 6 2 13344.85 13895.68 527.38 o -3 6 2 8308.71 8416.85 256.88 o -1 6 2 299.32 268.67 25.14 o 0 6 2 28709.98 28463.67 1731.70 o 1 6 2 632.62 588.09 32.72 o 3 6 2 8794.09 8520.31 245.11 o 4 6 2 13117.47 12493.20 391.39 o 5 6 2 943.44 874.02 62.23 o 6 6 2 2087.94 1934.36 114.66 o 7 6 2 633.55 619.29 133.66 o -6 7 2 9602.19 9673.86 341.53 o -5 7 2 10074.71 10792.46 391.59 o -4 7 2 7006.16 7019.82 373.70 o -3 7 2 2279.05 2186.61 157.21 o -2 7 2 7649.69 7920.24 282.07 o 0 7 2 18134.55 17247.32 563.66 o 2 7 2 6132.10 5848.08 235.10 o 3 7 2 2418.40 2097.27 93.33 o 4 7 2 6892.83 7163.09 359.28 o 5 7 2 9085.46 8973.46 472.15 o -6 8 2 1950.60 2017.29 184.05 o -5 8 2 944.22 1173.22 182.66 o -4 8 2 5933.74 6172.87 410.96 o -3 8 2 28233.57 29417.75 1280.53 o -2 8 2 2681.83 2708.19 189.21 o -1 8 2 12627.81 12184.99 484.34 o 0 8 2 768.64 783.98 55.75 o 1 8 2 10633.26 10713.12 383.30 o 2 8 2 2970.11 2799.14 183.57 o 3 8 2 26105.91 30995.88 3072.55 o 4 8 2 6837.77 7091.41 318.96 o 5 8 2 920.07 809.96 144.92 o 6 8 2 2196.68 2071.89 258.31 o -6 9 2 5964.77 6141.54 382.31 o -5 9 2 9339.21 10509.60 555.44 o -4 9 2 4705.68 5445.25 335.08 o -3 9 2 186.97 202.89 100.61 o -2 9 2 1118.68 1202.41 94.78 o -1 9 2 9771.79 9599.72 342.00 o 0 9 2 23779.34 23811.63 752.02 o 1 9 2 11309.59 11615.37 401.99 o 2 9 2 1254.02 1364.79 104.28 o 3 9 2 239.46 291.47 58.99 o 4 9 2 6471.34 6326.99 364.20 o 5 9 2 9971.95 9305.46 707.15 o 6 9 2 5698.10 5127.11 470.18 o -6 10 2 1176.80 1435.16 159.31 o -5 10 2 822.40 754.25 108.73 o -4 10 2 9935.27 11675.53 600.84 o -3 10 2 2552.63 2585.90 204.29 o -2 10 2 31520.44 33563.67 1201.65 o -1 10 2 3862.47 3787.64 175.21 o 0 10 2 11174.39 11134.33 352.72 o 1 10 2 4243.75 4122.85 189.12 o 2 10 2 27581.23 28010.05 946.31 o 3 10 2 2779.20 2688.21 207.18 o 4 10 2 10243.32 10201.40 533.47 o 5 10 2 750.73 672.38 139.25 o -6 11 2 6220.72 5899.92 721.60 o -5 11 2 3998.87 4539.85 310.16 o -4 11 2 5704.31 6409.21 385.51 o -3 11 2 832.65 937.53 116.84 o -2 11 2 5068.80 5377.48 466.94 o -1 11 2 8573.50 9230.85 567.53 o 0 11 2 5231.54 5117.06 255.64 o 1 11 2 6956.72 7034.07 281.22 o 2 11 2 5750.14 5962.83 249.65 o 3 11 2 987.80 932.09 112.70 o 4 11 2 6375.56 6471.30 543.78 o -6 12 2 1155.24 1270.29 223.97 o -5 12 2 1415.61 1267.37 234.97 o -4 12 2 1043.49 1098.22 133.17 o -3 12 2 12970.28 13206.25 672.19 o -2 12 2 1174.51 1237.59 137.57 o -1 12 2 5642.06 5972.57 344.78 o 0 12 2 6478.56 6797.71 323.42 o 1 12 2 5660.80 5973.64 292.28 o 2 12 2 901.71 779.18 101.76 o 3 12 2 13777.02 12046.74 877.95 o -4 13 2 2153.70 2175.44 199.75 o -3 13 2 356.48 335.05 96.32 o -2 13 2 993.14 1061.22 130.74 o -1 13 2 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