data_2105913 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 6.9200 _cell_length_b 11.1095 _cell_length_c 11.9183 _exptl_crystal_F_000 976.00 _reflns_d_resolution_high 0.7051 _cod_data_source_file xk5015cmpd_4_74.9_kbarsup41.hkl _cod_data_source_block cmpd_4_74.9_kbar #BEGIN Tags that were not found in dictionaries: _shelx_title ' s3ptbr6 in P2(1)2(1)2(1) pressure = 74.9' _shelx_refln_list_code 4 _shelx_f_calc_maximum 244.84 _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 4 0 0 9921.10 9461.96 369.11 o 6 0 0 17797.68 16637.30 720.05 o 8 0 0 4820.04 4247.82 286.05 o 3 1 0 14122.01 14287.33 329.64 o 4 1 0 35732.03 34738.72 806.60 o 5 1 0 3370.08 3449.35 145.79 o 6 1 0 3558.68 3463.22 156.23 o 7 1 0 11917.60 12000.47 402.24 o 8 1 0 6417.67 6014.43 290.08 o 9 1 0 5799.15 4916.18 332.63 o 2 2 0 22204.98 22434.30 491.39 o 3 2 0 11783.92 12211.96 287.23 o 4 2 0 8339.42 7873.33 203.96 o 5 2 0 22120.28 21658.63 527.40 o 6 2 0 3880.26 3773.34 167.08 o 7 2 0 8943.12 8855.23 317.43 o 8 2 0 2267.59 2250.60 177.17 o 9 2 0 144.98 175.17 97.87 o 1 3 0 49004.61 48123.15 977.83 o 2 3 0 21687.05 22258.95 439.52 o 3 3 0 20560.90 20941.84 471.04 o 4 3 0 11750.05 12114.78 298.28 o 5 3 0 437.58 467.24 43.77 o 6 3 0 140.58 133.43 44.57 o 7 3 0 1236.31 1219.75 98.41 o 8 3 0 18720.39 18084.02 738.50 o 9 3 0 7564.98 7423.54 442.70 o 0 4 0 38671.77 41190.41 1794.71 o 1 4 0 16713.67 16275.73 387.34 o 2 4 0 21791.18 22548.17 463.58 o 3 4 0 17988.19 18303.65 381.76 o 4 4 0 35676.73 36762.29 821.09 o 5 4 0 3214.27 3303.46 124.40 o 6 4 0 6684.73 7069.74 249.52 o 7 4 0 102.38 163.89 59.54 o 8 4 0 2026.22 1984.05 177.15 o 9 4 0 2323.79 2407.42 237.03 o 1 5 0 1192.20 1166.59 43.51 o 2 5 0 54944.96 55289.36 1110.29 o 3 5 0 22043.04 22263.67 487.29 o 4 5 0 2395.51 2547.05 100.73 o 5 5 0 4705.18 4642.83 167.73 o 6 5 0 180.30 132.30 49.62 o 7 5 0 7547.07 8099.14 333.90 o 8 5 0 5853.40 5710.00 329.01 o 9 5 0 3595.96 3085.10 276.95 o 0 6 0 21458.84 21559.21 857.99 o 1 6 0 14823.23 13624.90 393.07 o 2 6 0 10607.96 10091.33 258.57 o 3 6 0 2538.87 2458.36 87.80 o 4 6 0 1827.50 1895.69 87.89 o 5 6 0 14601.96 15531.62 430.85 o 6 6 0 178.59 237.65 55.73 o 7 6 0 8579.65 8382.35 389.85 o 8 6 0 108.17 169.51 103.34 o 9 6 0 5121.00 5106.35 818.80 o 1 7 0 15425.48 14860.91 420.47 o 2 7 0 34962.43 34486.20 836.80 o 3 7 0 14936.06 15405.34 431.45 o 4 7 0 5820.46 6168.27 213.05 o 5 7 0 101.41 153.75 49.12 o 6 7 0 119.72 196.50 75.89 o 7 7 0 1967.26 2078.61 242.15 o 8 7 0 2251.65 1915.48 323.16 o 0 8 0 27780.16 28262.89 1131.22 o 1 8 0 1151.66 1161.74 76.72 o 2 8 0 2430.29 2480.01 129.00 o 3 8 0 2171.96 2177.38 140.03 o 4 8 0 540.73 671.43 98.78 o 5 8 0 442.23 477.36 110.91 o 6 8 0 43577.50 42158.16 2728.93 o 1 9 0 13725.77 13469.95 417.26 o 2 9 0 17906.62 17600.17 570.09 o 3 9 0 9600.97 10227.26 441.26 o 4 9 0 1769.33 1872.88 166.46 o 5 9 0 59.60 340.91 107.56 o 6 9 0 1596.54 1443.32 199.08 o 0 10 0 4973.33 5186.84 296.41 o 1 10 0 20663.04 20242.44 649.65 o 2 10 0 861.21 911.74 85.45 o 3 10 0 323.60 353.54 101.00 o 4 10 0 754.35 807.00 139.01 o 5 10 0 18623.20 18964.53 1449.91 o 6 10 0 1743.34 1735.92 293.94 o 1 11 0 525.84 468.46 77.72 o 2 11 0 17790.77 19180.64 751.14 o 3 11 0 8625.23 8805.88 530.34 o 4 11 0 64.06 373.29 109.55 o 5 11 0 1324.71 1237.28 183.12 o 6 11 0 161.85 152.26 245.58 o 0 12 0 10351.02 9447.51 555.46 o 1 12 0 345.75 385.65 77.53 o 2 12 0 15190.95 14882.57 801.72 o 3 12 0 1733.98 1763.80 199.96 o 4 12 0 11591.53 11354.19 1345.87 o 5 12 0 196.85 -32.82 203.87 o 6 12 0 10056.37 10013.28 1170.09 o 1 13 0 6781.38 6365.62 337.32 o 2 13 0 4804.23 4112.45 569.49 o 3 13 0 3783.83 3444.61 490.91 o 4 13 0 7346.10 6023.26 527.57 o 5 13 0 285.27 234.63 238.49 o 0 14 0 2736.92 2270.70 433.16 o 1 14 0 9544.15 9320.54 542.53 o 2 14 0 346.42 358.75 169.33 o 3 14 0 121.72 -58.77 179.85 o 1 15 0 130.44 154.22 201.52 o 2 15 0 2500.26 1655.78 367.05 o 3 0 1 5308.32 5200.55 152.97 o 4 0 1 16765.46 15632.80 404.39 o 5 0 1 16535.81 15830.11 413.40 o 6 0 1 9039.82 8767.72 346.32 o 7 0 1 37.40 125.00 51.01 o 8 0 1 8973.33 8639.02 410.30 o 9 0 1 440.21 416.89 106.40 o -9 1 1 603.28 541.48 121.82 o -8 1 1 7866.90 7568.18 370.79 o -7 1 1 15943.01 15615.19 532.87 o -6 1 1 6279.39 6137.64 232.63 o -5 1 1 32280.65 31420.06 827.83 o -4 1 1 32486.70 30942.28 705.92 o -3 1 1 1028.81 996.61 54.26 o -2 1 1 2515.76 2503.25 95.00 o 2 1 1 1368.44 1352.12 57.96 o 3 1 1 1529.66 1361.91 71.33 o 4 1 1 29655.59 27656.14 636.37 o 5 1 1 31482.08 31759.04 835.69 o 6 1 1 6823.10 6485.69 241.86 o 7 1 1 16468.53 16125.68 507.63 o 8 1 1 7175.68 6806.74 348.56 o 9 1 1 783.46 877.58 140.60 o -9 2 1 5888.04 5843.82 373.58 o -8 2 1 555.89 399.30 88.38 o -7 2 1 6575.74 6150.31 260.24 o -6 2 1 4742.03 4521.47 202.44 o -5 2 1 4652.73 4537.15 148.48 o -4 2 1 18401.14 18007.04 454.00 o -3 2 1 29716.21 29197.96 791.36 o -2 2 1 3784.60 3811.14 133.24 o 2 2 1 4286.93 4295.79 115.34 o 3 2 1 32371.77 32911.31 757.29 o 4 2 1 15618.96 15563.54 404.01 o 5 2 1 4161.58 3976.33 141.42 o 6 2 1 4259.96 4292.34 182.51 o 7 2 1 6671.76 6474.42 254.17 o 8 2 1 405.50 498.57 95.18 o 9 2 1 5940.69 5165.69 477.80 o -9 3 1 3455.55 3355.61 271.70 o -8 3 1 2158.65 2073.51 175.02 o -7 3 1 4177.47 4370.52 212.41 o -6 3 1 11727.77 11192.33 393.25 o -5 3 1 13231.35 13315.45 366.66 o -4 3 1 8459.04 8205.05 247.54 o -3 3 1 43246.57 41261.34 1375.14 o -2 3 1 26294.52 25877.01 945.10 o -1 3 1 39231.13 37859.75 989.52 o 1 3 1 33048.92 34825.40 1234.28 o 2 3 1 28956.78 29752.76 676.58 o 3 3 1 41042.19 43037.38 885.24 o 4 3 1 8634.69 8730.86 237.83 o 5 3 1 13328.20 13371.77 367.26 o 6 3 1 11345.58 11003.87 366.19 o 7 3 1 5530.04 5778.75 239.80 o 8 3 1 1615.84 1662.52 156.06 o 9 3 1 4200.41 4488.13 415.28 o -9 4 1 2272.77 2015.02 278.30 o -8 4 1 6688.19 6819.25 360.33 o -7 4 1 8844.09 9112.40 387.70 o -6 4 1 3522.29 3544.57 165.01 o -5 4 1 11182.09 11632.66 331.63 o -4 4 1 21431.29 22488.57 569.42 o -3 4 1 1150.18 1094.31 60.04 o -2 4 1 24423.57 24753.82 632.31 o -1 4 1 27337.43 26257.91 646.78 o 0 4 1 7004.90 7127.33 250.11 o 1 4 1 32025.66 30324.83 759.53 o 2 4 1 26116.48 26998.78 596.45 o 3 4 1 1190.29 1280.64 53.11 o 4 4 1 21445.93 21869.56 509.33 o 5 4 1 10086.78 10251.80 285.74 o 6 4 1 3956.08 4134.51 173.71 o 7 4 1 6631.05 7073.58 330.77 o 8 4 1 6816.87 6638.67 447.35 o 9 4 1 1685.30 2066.49 253.75 o -9 5 1 3858.58 3528.05 299.50 o -8 5 1 4710.03 4395.24 345.70 o -7 5 1 2375.54 2271.04 164.73 o -6 5 1 3716.63 4082.23 197.58 o -5 5 1 12305.25 12458.23 372.52 o -4 5 1 15981.17 17057.07 472.79 o -3 5 1 34357.19 35219.84 955.43 o -2 5 1 1919.54 2083.50 77.63 o -1 5 1 5938.65 5724.59 166.64 o 0 5 1 10696.27 10923.07 372.97 o 1 5 1 6136.87 6214.62 207.85 o 2 5 1 2738.29 2832.02 87.96 o 3 5 1 33910.36 34947.03 832.20 o 4 5 1 14527.41 14851.76 363.17 o 5 5 1 10368.27 10451.01 293.44 o 6 5 1 4513.36 4757.89 194.27 o 7 5 1 2859.61 2929.54 177.21 o 8 5 1 5169.95 5077.95 393.98 o 9 5 1 3987.58 3784.63 1539.62 o -9 6 1 3869.31 2992.49 424.52 o -8 6 1 11.70 237.70 108.92 o -7 6 1 6147.96 6539.76 319.30 o -6 6 1 17086.70 17276.06 510.06 o -5 6 1 5371.36 5639.73 207.58 o -4 6 1 4322.99 4359.62 163.06 o -3 6 1 37299.58 38017.62 1097.71 o -2 6 1 11651.96 11694.36 308.14 o -1 6 1 5717.91 6087.52 218.61 o 0 6 1 8031.24 8110.87 298.12 o 1 6 1 5493.51 5493.68 183.30 o 2 6 1 11471.21 11019.49 368.80 o 3 6 1 36647.14 35875.08 1073.80 o 4 6 1 4605.73 4574.54 160.99 o 5 6 1 5615.93 5813.11 203.21 o 6 6 1 17952.18 18225.78 536.47 o 7 6 1 6505.20 6218.98 339.51 o 8 6 1 20.39 49.07 131.64 o 9 6 1 3192.50 3615.03 686.17 o -8 7 1 2755.72 2797.05 405.39 o -7 7 1 7912.95 7538.32 563.43 o -6 7 1 4084.42 4374.13 219.15 o -5 7 1 7181.35 6853.81 268.37 o -4 7 1 3768.74 3765.54 159.50 o -3 7 1 1190.03 1306.76 78.05 o -2 7 1 27394.67 28078.63 995.56 o -1 7 1 30518.09 30683.87 983.33 o 0 7 1 911.57 946.47 74.37 o 1 7 1 29670.52 28571.56 1353.94 o 2 7 1 28407.59 27777.86 780.96 o 3 7 1 1346.78 1395.79 73.84 o 4 7 1 3141.88 2967.13 149.71 o 5 7 1 6026.38 6288.04 283.05 o 6 7 1 4073.19 3513.77 229.10 o 7 7 1 8185.41 9126.53 972.78 o 8 7 1 1511.60 2482.87 548.17 o -6 8 1 126.60 243.83 102.65 o -5 8 1 20627.92 22518.09 1048.52 o -4 8 1 4982.57 4742.69 278.18 o -3 8 1 6069.78 6230.31 307.81 o -2 8 1 16390.42 16164.53 503.62 o -1 8 1 4566.28 4658.74 208.83 o 0 8 1 246.25 303.75 50.20 o 1 8 1 5107.74 5230.23 240.29 o 2 8 1 15745.20 15951.49 513.43 o 3 8 1 5276.05 5432.86 293.24 o 4 8 1 4961.76 4792.28 262.88 o 5 8 1 22843.28 24940.17 1052.39 o 6 8 1 36.95 135.29 129.88 o -6 9 1 7814.93 8105.64 531.89 o -5 9 1 5383.66 5455.80 386.48 o -4 9 1 5158.27 5568.57 379.85 o -3 9 1 449.52 577.97 95.80 o -2 9 1 13878.45 14336.13 518.99 o -1 9 1 26575.41 26446.25 880.14 o 0 9 1 9400.64 9316.28 333.99 o 1 9 1 24579.86 24101.46 744.64 o 2 9 1 13021.92 12776.58 434.72 o 3 9 1 611.80 682.93 80.29 o 4 9 1 5350.57 5160.23 307.61 o 5 9 1 5485.69 6258.88 428.41 o 6 9 1 7789.87 7990.93 653.14 o -6 10 1 10667.68 9816.63 871.79 o -5 10 1 236.43 478.87 122.09 o -4 10 1 2889.03 3143.06 272.96 o -3 10 1 12373.15 12770.37 695.57 o -2 10 1 3927.30 4126.39 211.36 o -1 10 1 1851.00 1710.10 124.65 o 0 10 1 3467.47 3466.39 170.40 o 1 10 1 2044.04 1953.78 123.69 o 2 10 1 4382.55 4516.64 206.36 o 3 10 1 11417.38 11293.61 544.89 o 4 10 1 4358.69 4264.04 276.84 o 5 10 1 358.36 392.94 140.85 o 6 10 1 9870.03 9585.43 760.64 o -6 11 1 3579.14 2827.10 413.16 o -5 11 1 2493.22 2597.52 262.46 o -4 11 1 4408.27 4355.55 390.84 o -3 11 1 11639.68 11996.92 670.80 o -2 11 1 4693.32 4942.97 272.90 o -1 11 1 9977.15 10029.84 405.78 o 0 11 1 7177.15 7145.52 322.25 o 1 11 1 9000.33 8852.09 339.33 o 2 11 1 5163.26 5175.34 235.72 o 3 11 1 12576.53 12581.69 597.27 o 4 11 1 4164.63 4255.69 336.45 o 5 11 1 3405.08 3276.32 372.26 o -6 12 1 2204.74 2126.02 491.65 o -5 12 1 3856.67 4140.40 435.43 o -4 12 1 2711.00 2515.25 315.34 o -3 12 1 422.69 543.82 122.86 o -2 12 1 6350.67 6747.53 577.17 o -1 12 1 5019.10 5152.50 284.38 o 0 12 1 3585.67 3401.83 198.79 o 1 12 1 5222.31 5269.92 262.83 o 2 12 1 5475.15 5323.43 296.07 o 3 12 1 330.02 466.83 213.32 o 4 12 1 2152.38 1622.73 353.90 o -5 13 1 6221.08 5952.07 805.03 o -4 13 1 1992.81 2218.09 303.38 o -3 13 1 6809.05 6725.08 568.57 o -2 13 1 4735.69 4450.02 643.19 o -1 13 1 4831.08 4619.34 274.93 o 0 13 1 3700.49 3695.56 238.88 o 1 13 1 5071.78 4925.17 346.39 o 2 13 1 5671.98 5144.93 587.75 o -3 14 1 7710.49 6730.26 631.68 o -2 14 1 947.56 1470.56 245.29 o -1 14 1 4248.30 4246.71 368.71 o 0 14 1 8151.37 8288.00 666.66 o 1 14 1 4479.83 4019.12 430.50 o -2 15 1 1310.66 800.27 292.84 o -1 15 1 3990.97 3271.51 401.99 o 0 15 1 2378.85 2086.82 308.62 o 1 15 1 4604.81 4423.45 710.33 o 2 0 2 43999.56 47345.59 3581.29 o 3 0 2 56534.48 53594.36 1800.76 o 4 0 2 1241.71 1080.16 67.20 o 5 0 2 1603.52 1633.58 96.07 o 6 0 2 504.58 552.85 66.16 o 7 0 2 6604.22 6185.14 284.68 o 8 0 2 1563.73 1471.27 143.92 o 9 0 2 10792.57 10506.03 635.86 o -9 1 2 708.64 539.04 180.70 o -8 1 2 563.06 526.26 96.93 o -7 1 2 5956.99 5782.60 271.87 o -6 1 2 7700.12 8133.41 308.92 o -5 1 2 20092.69 19366.38 728.79 o -4 1 2 8774.94 8336.05 278.42 o -3 1 2 3032.04 2948.66 143.93 o -2 1 2 3506.84 3594.79 207.19 o 3 1 2 2393.13 2218.32 124.19 o 4 1 2 8108.48 7769.59 265.98 o 5 1 2 16238.52 15375.66 459.65 o 6 1 2 7611.51 8062.22 308.43 o 7 1 2 6542.82 6092.66 264.46 o 8 1 2 474.70 431.69 130.67 o 9 1 2 698.66 932.45 178.38 o -9 2 2 422.45 558.96 144.49 o -8 2 2 14024.84 13368.50 895.68 o -7 2 2 949.40 1006.45 104.53 o -6 2 2 10324.74 10613.09 408.75 o -5 2 2 3569.72 3229.94 162.18 o -4 2 2 27388.54 27163.09 956.07 o -3 2 2 8369.84 8292.83 322.66 o -2 2 2 59945.20 59680.90 1998.87 o 3 2 2 8112.67 8003.80 362.55 o 4 2 2 32015.61 31139.54 1360.37 o 5 2 2 3469.17 3507.05 139.93 o 6 2 2 12229.76 12113.70 423.16 o 7 2 2 791.59 875.32 90.06 o 8 2 2 13488.14 13375.67 642.59 o 9 2 2 376.19 559.18 145.24 o -9 3 2 1292.51 1043.51 184.09 o -8 3 2 2689.23 2509.77 237.25 o -7 3 2 4366.41 4281.23 229.39 o -6 3 2 11512.13 12207.00 463.72 o -5 3 2 9736.88 9496.08 359.67 o -4 3 2 14640.56 14579.23 499.67 o -3 3 2 3113.91 3079.20 139.56 o -2 3 2 16217.20 16100.62 637.86 o -1 3 2 21626.06 20488.27 2280.63 o 0 3 2 47476.21 46982.14 2491.80 o 1 3 2 24610.42 24687.21 1884.82 o 2 3 2 15243.40 17060.93 1316.40 o 3 3 2 3273.63 3302.11 158.24 o 4 3 2 13022.41 13668.88 435.94 o 5 3 2 9142.47 9807.79 334.95 o 6 3 2 11491.83 11456.34 409.22 o 7 3 2 3752.68 3833.21 211.49 o 8 3 2 2690.36 2402.64 278.38 o 9 3 2 892.22 1328.96 375.31 o -9 4 2 9444.07 8740.31 580.72 o -8 4 2 1008.93 1042.87 189.15 o -7 4 2 8880.42 9273.43 456.86 o -6 4 2 2523.96 2562.30 148.42 o -5 4 2 1986.81 2143.04 121.88 o -4 4 2 3535.37 3299.73 140.07 o -3 4 2 41698.63 42858.23 1378.76 o -2 4 2 7210.03 7231.77 316.91 o -1 4 2 24526.83 23666.61 804.25 o 0 4 2 12145.15 12431.75 716.80 o 1 4 2 27232.37 25628.17 1143.85 o 2 4 2 6727.22 6922.58 430.97 o 3 4 2 41344.99 43478.14 1253.27 o 4 4 2 3212.20 3198.55 122.48 o 5 4 2 1874.64 1953.41 109.94 o 6 4 2 2157.66 2242.52 137.86 o 7 4 2 11037.62 10997.54 576.37 o 8 4 2 1021.77 1137.62 233.53 o 9 4 2 10348.10 12744.25 1365.94 o -9 5 2 534.36 113.13 79.31 o -8 5 2 1223.06 1334.61 195.08 o -7 5 2 4136.73 4565.38 248.76 o -6 5 2 8068.46 8660.92 336.32 o -5 5 2 15117.24 15577.57 523.46 o -4 5 2 21888.28 21357.47 706.10 o -3 5 2 498.21 524.50 45.52 o -2 5 2 5567.96 5570.04 312.32 o -1 5 2 23512.36 20650.83 1041.83 o 0 5 2 45869.61 43956.23 1931.11 o 1 5 2 25250.24 25757.86 1162.34 o 2 5 2 4692.58 5032.66 217.86 o 3 5 2 636.37 672.05 51.79 o 4 5 2 18923.53 19894.16 623.58 o 5 5 2 15702.21 16148.97 533.22 o 6 5 2 8278.62 8654.39 364.65 o 7 5 2 3885.26 4015.11 282.90 o 8 5 2 1123.72 1388.21 312.13 o -9 6 2 19.68 -50.77 120.00 o -8 6 2 12436.14 10363.35 648.38 o -7 6 2 632.45 780.04 110.90 o -6 6 2 1397.82 1351.17 98.40 o -5 6 2 542.76 652.01 66.05 o -4 6 2 14360.55 13721.75 496.98 o -3 6 2 7210.35 7421.46 259.58 o -2 6 2 54659.18 53043.87 1628.54 o -1 6 2 280.12 255.65 30.93 o 0 6 2 31344.28 30640.23 1196.23 o 1 6 2 625.35 550.19 41.48 o 2 6 2 59263.25 60488.86 1723.47 o 3 6 2 7536.96 8313.07 270.19 o 4 6 2 14141.91 14714.52 487.84 o 5 6 2 618.98 804.69 87.26 o 6 6 2 1453.57 1734.83 151.67 o 7 6 2 635.11 635.20 146.66 o 8 6 2 11201.69 14511.44 1508.90 o -8 7 2 1144.84 559.19 285.21 o -7 7 2 6418.10 5406.83 693.67 o -6 7 2 10209.05 9563.09 509.73 o -5 7 2 9854.78 10755.89 423.84 o -4 7 2 6679.93 7240.15 366.88 o -3 7 2 1786.72 1598.70 120.89 o -2 7 2 8567.54 8397.29 342.22 o -1 7 2 26769.33 25616.92 909.97 o 0 7 2 18256.62 18324.94 674.40 o 1 7 2 24768.50 24685.70 884.36 o 2 7 2 6967.71 6986.43 301.39 o 3 7 2 1949.18 1817.08 155.92 o 4 7 2 6520.59 6727.54 284.65 o 5 7 2 9018.40 8913.21 458.51 o 6 7 2 12330.18 13968.71 1252.37 o 7 7 2 6901.62 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