data_2105922 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 7.1644 _cell_length_b 11.7053 _cell_length_c 12.5005 _exptl_crystal_F_000 496.00 _reflns_d_resolution_high 0.7046 _[local]_cod_data_source_file xk5015cmpd_5_41.9_kbarsup50.hkl _[local]_cod_data_source_block cmpd_5_41.9_kbar _shelx_title ' s3pdi10 in P2(1)2(1)2(1) I19 41.9 kbar' _shelx_refln_list_code 4 _shelx_f_calc_maximum 300.53 _shelx_f_squared_multiplier 1.000 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 0 326.11 470.41 96.96 o 6 0 0 29.42 134.10 48.46 o 8 0 0 106.45 150.10 59.91 o 3 1 0 896.15 584.91 179.29 o 4 1 0 15104.47 15713.92 396.62 o 5 1 0 1233.57 1226.61 117.32 o 6 1 0 915.35 967.44 113.52 o 7 1 0 1733.22 2094.23 154.07 o 8 1 0 290.93 273.88 62.47 o 9 1 0 106.13 -5.65 26.28 o 3 2 0 15786.51 15241.17 488.67 o 4 2 0 8473.21 8590.71 338.23 o 5 2 0 987.26 960.40 103.77 o 6 2 0 2923.19 3001.79 184.18 o 7 2 0 62.57 37.75 29.07 o 8 2 0 270.59 250.62 55.63 o 9 2 0 0.62 -6.83 25.63 o 10 2 0 3.96 -174.01 135.84 o 2 3 0 844.90 667.54 163.90 o 3 3 0 4565.79 4979.86 454.29 o 4 3 0 2832.48 2487.90 171.81 o 5 3 0 39.10 24.20 35.55 o 6 3 0 246.02 207.72 49.05 o 7 3 0 8.14 -0.94 14.72 o 8 3 0 1515.34 1603.06 353.46 o 9 3 0 70.60 63.41 48.56 o 10 3 0 38.67 185.32 158.40 o 3 4 0 21258.50 23462.06 1043.18 o 4 4 0 16979.17 16875.54 1191.37 o 5 4 0 2257.62 2332.30 281.03 o 6 4 0 144.62 275.45 75.35 o 7 4 0 77.13 40.74 31.53 o 8 4 0 82.31 388.42 120.92 o 9 4 0 235.09 1157.10 406.38 o 4 5 0 113.96 109.72 104.84 o 5 5 0 3252.32 3399.43 575.78 o 6 5 0 96.51 129.74 86.91 o 7 5 0 847.38 1778.71 341.52 o 8 5 0 47.76 294.64 206.75 o 1 0 1 16561.82 19799.95 512.82 o 2 0 1 800.29 630.95 72.26 o 3 0 1 9762.04 10692.67 345.46 o 4 0 1 3062.12 3384.97 184.53 o 5 0 1 1350.94 1405.59 136.84 o 6 0 1 2662.23 2896.48 195.01 o 7 0 1 762.79 838.73 96.90 o 8 0 1 439.78 399.54 77.18 o 9 0 1 170.54 55.46 45.93 o 10 0 1 0.15 -77.69 77.03 o -9 1 1 1.66 -3.57 34.23 o -8 1 1 476.86 542.55 75.78 o -7 1 1 1957.51 2413.95 178.74 o -6 1 1 380.86 387.35 66.36 o -5 1 1 10136.94 10179.88 343.39 o -4 1 1 13873.25 13291.55 423.56 o -3 1 1 3475.52 3742.43 205.49 o -2 1 1 8377.10 9063.56 332.86 o -1 1 1 22325.96 24841.70 534.37 o 0 1 1 16825.57 18827.60 567.67 o 2 1 1 8343.26 9630.91 224.13 o 3 1 1 3602.08 4170.36 179.41 o 4 1 1 13835.90 12594.13 316.86 o 5 1 1 10671.05 10207.07 361.23 o 6 1 1 373.16 375.53 60.22 o 7 1 1 1904.33 2175.16 167.07 o 8 1 1 481.13 492.36 85.62 o 9 1 1 2.29 -33.96 28.48 o 10 1 1 35.50 215.70 136.32 o -9 2 1 50.99 23.48 33.08 o -8 2 1 39.85 28.36 18.49 o -7 2 1 492.86 568.73 85.49 o -6 2 1 434.70 435.67 70.58 o -5 2 1 1782.01 1560.23 144.61 o -4 2 1 7666.32 6439.22 346.57 o -3 2 1 15462.20 13700.61 381.75 o -2 2 1 468.16 363.23 60.98 o -1 2 1 6191.10 6649.03 251.30 o 0 2 1 29117.32 37109.99 1024.69 o 1 2 1 5758.60 6635.65 300.43 o 2 2 1 583.44 666.13 87.61 o 3 2 1 16066.96 14136.94 352.34 o 4 2 1 7951.43 7024.56 299.97 o 5 2 1 1771.35 1576.28 131.85 o 6 2 1 369.31 353.97 72.57 o 7 2 1 486.53 474.42 72.18 o 8 2 1 46.95 60.64 26.20 o 9 2 1 48.96 -56.76 43.61 o 10 2 1 0.67 -101.98 102.24 o -9 3 1 117.25 -17.10 60.44 o -8 3 1 34.75 84.11 31.29 o -7 3 1 365.95 471.15 77.26 o -6 3 1 651.97 845.97 116.02 o -5 3 1 1999.76 2207.14 204.68 o -4 3 1 1290.70 1103.53 99.75 o -3 3 1 23644.07 23752.16 577.62 o -2 3 1 10731.70 11018.42 440.38 o -1 3 1 90320.51 118980.58 2201.50 o 0 3 1 4285.04 5741.97 1220.69 o 2 3 1 10524.55 12758.42 2613.96 o 3 3 1 23848.43 24893.24 866.43 o 4 3 1 1253.80 1001.74 110.43 o 5 3 1 1974.38 1797.22 132.67 o 6 3 1 656.74 744.13 94.80 o 7 3 1 351.08 400.41 78.57 o 8 3 1 37.81 60.18 48.76 o 9 3 1 109.03 351.32 195.44 o -9 4 1 29.09 34.72 35.10 o -8 4 1 150.16 323.25 81.29 o -7 4 1 376.35 624.62 160.95 o -6 4 1 1457.49 1467.19 176.56 o -5 4 1 160.82 102.51 53.22 o -4 4 1 4973.94 4726.89 257.35 o -3 4 1 3289.87 3381.63 302.89 o -2 4 1 10612.64 12357.88 588.28 o 0 4 1 17819.47 27689.25 1857.66 o 2 4 1 10881.23 16770.53 1309.36 o 3 4 1 3251.10 3934.82 529.71 o 4 4 1 5207.18 5842.10 425.53 o 5 4 1 164.86 216.37 60.58 o 6 4 1 1466.26 1616.29 214.52 o 7 4 1 409.73 798.50 150.94 o 8 4 1 143.52 363.45 202.53 o -8 5 1 229.75 949.03 233.97 o -7 5 1 434.11 921.95 273.25 o -6 5 1 312.33 431.45 141.20 o -5 5 1 7033.92 7691.24 587.52 o -4 5 1 5959.04 6709.23 452.49 o -3 5 1 16378.81 18345.04 768.42 o 2 5 1 1759.07 3243.77 778.20 o 3 5 1 16451.08 27824.54 1860.25 o 4 5 1 5935.79 8589.68 835.25 o 5 5 1 6895.30 9159.40 992.10 o 6 5 1 293.72 402.90 138.17 o 7 5 1 447.07 586.63 212.25 o -6 6 1 1080.98 2340.37 523.29 o -5 6 1 717.60 1064.48 325.80 o -4 6 1 325.91 526.93 222.20 o 3 6 1 8560.96 30001.92 2874.37 o 4 6 1 346.68 896.55 368.29 o 5 6 1 700.04 1121.90 403.32 o 6 6 1 1065.47 329.89 178.93 o 2 0 2 75145.10 88321.19 1574.20 o 3 0 2 8248.05 8500.21 328.17 o 4 0 2 831.13 272.46 118.80 o 5 0 2 459.63 537.78 78.04 o 6 0 2 180.53 194.74 46.08 o 7 0 2 365.32 391.37 76.94 o 8 0 2 111.67 58.26 29.72 o 9 0 2 93.50 71.72 38.64 o -9 1 2 20.80 -83.27 41.64 o -8 1 2 34.95 58.81 31.57 o -7 1 2 427.61 462.02 75.95 o -6 1 2 218.28 227.97 49.50 o -5 1 2 6061.41 6362.37 292.63 o -4 1 2 2378.16 2015.72 223.12 o -3 1 2 1427.66 1138.82 117.05 o -2 1 2 5575.33 5799.11 238.46 o -1 1 2 35176.10 44041.45 911.14 o 0 1 2 13214.12 18645.04 617.23 o 2 1 2 5501.17 5281.19 395.03 o 3 1 2 1514.11 1423.27 108.17 o 4 1 2 2639.25 1800.98 288.89 o 5 1 2 6072.68 6112.08 281.59 o 6 1 2 209.69 207.33 50.23 o 7 1 2 453.59 443.48 75.03 o 8 1 2 35.56 7.10 12.68 o 9 1 2 19.92 -0.81 23.45 o -9 2 2 123.79 41.91 50.17 o -8 2 2 502.48 529.63 80.05 o -7 2 2 457.25 530.73 79.72 o -6 2 2 4209.67 4802.90 277.95 o -5 2 2 2415.97 2649.30 226.99 o -4 2 2 17005.14 16586.89 448.28 o -3 2 2 11974.45 10642.96 352.30 o -2 2 2 16919.71 18933.87 413.22 o -1 2 2 4701.06 5476.84 228.02 o 0 2 2 9988.53 11303.93 421.30 o 1 2 2 4829.09 5755.63 233.19 o 2 2 2 15509.91 17002.10 366.65 o 3 2 2 12145.18 11481.20 323.64 o 4 2 2 16994.43 15071.32 411.34 o 5 2 2 2467.00 2350.14 185.29 o 6 2 2 4153.23 4337.49 250.11 o 7 2 2 479.66 377.61 70.16 o 8 2 2 481.33 392.35 133.80 o 9 2 2 127.35 335.43 170.79 o -9 3 2 20.77 21.35 34.92 o -8 3 2 389.99 489.86 140.59 o -7 3 2 116.36 109.41 47.89 o -6 3 2 988.16 1324.73 166.68 o -5 3 2 394.09 521.09 98.79 o -4 3 2 4593.23 4173.30 295.61 o -3 3 2 3266.26 3171.74 172.90 o -2 3 2 18972.09 21298.28 426.18 o -1 3 2 9683.27 10691.61 369.11 o 0 3 2 13041.67 14131.86 896.78 o 1 3 2 9254.24 9748.54 475.86 o 2 3 2 18563.56 20845.71 578.65 o 3 3 2 3288.74 3152.65 158.55 o 4 3 2 4445.36 4315.53 246.54 o 5 3 2 382.84 467.72 74.14 o 6 3 2 943.52 1263.60 189.67 o 7 3 2 134.58 193.70 90.36 o 8 3 2 392.88 667.00 247.29 o -9 4 2 135.21 83.69 53.36 o -8 4 2 110.96 -61.03 45.74 o -7 4 2 667.03 822.64 141.29 o -6 4 2 1756.47 1831.80 184.94 o -5 4 2 140.74 85.31 77.96 o -4 4 2 3315.64 2900.32 176.44 o -3 4 2 11659.41 12154.13 384.09 o -2 4 2 11281.92 10199.34 395.26 o -1 4 2 4845.33 4871.87 351.32 o 0 4 2 19685.75 24986.81 740.31 o 1 4 2 4368.31 4371.35 420.67 o 2 4 2 11445.33 11475.80 564.00 o 3 4 2 12407.44 14385.59 641.78 o 4 4 2 3402.26 2812.24 209.47 o 5 4 2 176.07 292.25 106.16 o 6 4 2 1837.77 2241.65 448.85 o -8 5 2 70.43 75.28 53.27 o -7 5 2 159.90 362.59 135.72 o -6 5 2 302.22 423.85 143.16 o -5 5 2 2200.11 2350.12 269.81 o -4 5 2 11347.79 11083.95 450.62 o -3 5 2 1176.87 1042.95 159.85 o -2 5 2 5404.01 5518.61 323.06 o -1 5 2 7618.20 8426.26 637.07 o 0 5 2 18213.39 16331.79 912.59 o 1 5 2 7121.05 7625.64 617.29 o 2 5 2 5402.52 6398.04 554.32 o 3 5 2 1171.97 1529.55 350.94 o 4 5 2 11284.41 13538.65 690.33 o 5 5 2 2031.89 2065.23 223.39 o 6 5 2 314.53 414.44 187.12 o -8 6 2 184.49 246.65 151.62 o -7 6 2 9.41 287.00 171.17 o -6 6 2 462.98 527.73 238.91 o -5 6 2 19.00 22.97 87.32 o -4 6 2 952.65 1464.19 204.12 o -3 6 2 4863.07 5302.12 488.65 o -2 6 2 27545.97 33025.63 3554.44 o -1 6 2 1036.55 870.99 221.29 o 0 6 2 57972.09 55459.91 2404.64 o 1 6 2 898.60 785.89 216.49 o 2 6 2 28304.55 39385.63 2273.66 o 3 6 2 4826.99 7035.85 898.32 o 4 6 2 889.29 1088.60 220.90 o 5 6 2 20.55 -5.68 36.39 o 6 6 2 476.73 448.31 208.37 o 7 6 2 7.51 176.08 126.30 o -5 7 2 1236.59 1729.13 481.56 o -4 7 2 1110.62 1822.86 495.43 o -3 7 2 606.69 722.23 241.44 o 1 7 2 12256.65 16891.38 1714.02 o 2 7 2 6163.59 11469.85 1537.52 o 3 7 2 572.38 1415.86 520.08 o 4 7 2 1065.18 2102.00 570.44 o 6 7 2 917.09 514.16 251.64 o 2 0 3 5329.16 4723.45 658.02 o 3 0 3 4990.82 5133.75 322.96 o 4 0 3 2789.63 2045.54 161.25 o 5 0 3 4600.38 4516.19 267.45 o 6 0 3 31.31 30.99 24.72 o 7 0 3 1098.81 1242.20 163.95 o 8 0 3 6.78 26.62 26.38 o 9 0 3 496.95 175.54 120.54 o -9 1 3 82.05 16.48 19.89 o -8 1 3 108.49 126.15 47.12 o -7 1 3 100.05 129.83 44.53 o -6 1 3 573.02 541.91 91.41 o -5 1 3 3753.65 3514.52 302.57 o -4 1 3 115.21 113.10 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42.19 48.10 o -4 3 3 2270.59 2273.37 162.72 o -3 3 3 410.17 400.10 60.26 o -2 3 3 2467.82 6035.81 1595.36 o -1 3 3 79313.56 82908.77 4226.42 o 0 3 3 1018.07 934.92 81.95 o 1 3 3 78839.38 85257.69 2511.63 o 2 3 3 2404.92 3353.47 235.22 o 3 3 3 289.48 314.81 62.69 o 4 3 3 2207.69 2085.86 199.69 o 5 3 3 20.51 109.99 83.63 o 6 3 3 327.60 352.39 119.47 o 7 3 3 138.57 143.27 71.07 o -9 4 3 5.90 21.46 39.13 o -8 4 3 145.44 137.70 72.12 o -7 4 3 17.51 33.78 25.66 o -6 4 3 1121.65 1452.04 167.36 o -5 4 3 6328.91 6627.53 401.35 o -4 4 3 940.03 837.58 85.16 o -3 4 3 2619.68 2543.51 144.66 o -2 4 3 3917.38 3534.23 181.20 o -1 4 3 4861.39 5120.34 242.55 o 0 4 3 27728.71 24854.30 631.84 o 1 4 3 4724.72 4479.40 453.51 o 2 4 3 3922.96 3350.46 198.40 o 3 4 3 2529.06 2217.39 151.93 o 4 4 3 939.06 811.92 93.91 o 5 4 3 6331.03 5648.80 358.92 o 6 4 3 1164.95 1156.02 303.20 o -9 5 3 5.85 -42.08 53.52 o -8 5 3 0.74 117.26 101.18 o -7 5 3 1784.04 1847.28 402.39 o -6 5 3 611.14 544.42 113.80 o -5 5 3 4809.44 5615.96 463.75 o -4 5 3 74.28 68.53 33.82 o -3 5 3 1496.34 1587.16 130.21 o -2 5 3 9033.32 7864.31 576.84 o -1 5 3 6028.54 5467.63 320.87 o 0 5 3 31.56 22.99 17.10 o 1 5 3 6064.38 5535.63 401.08 o 2 5 3 8846.30 8916.42 423.19 o 3 5 3 1324.89 1456.25 131.55 o 4 5 3 41.78 4.61 23.77 o 5 5 3 4614.52 4189.42 512.14 o 7 5 3 1772.07 1994.88 404.36 o -8 6 3 20.81 141.22 119.06 o -7 6 3 402.96 386.02 130.09 o -6 6 3 248.43 380.84 204.51 o -5 6 3 374.04 586.33 250.42 o -4 6 3 3678.50 3844.00 328.50 o -3 6 3 5717.71 4891.10 251.81 o -2 6 3 2856.64 2587.83 279.61 o -1 6 3 2726.58 2510.00 231.66 o 0 6 3 14464.09 12623.61 731.09 o 1 6 3 2698.62 2400.29 283.28 o 2 6 3 2826.28 2376.06 332.02 o 3 6 3 5478.18 5186.06 394.88 o 4 6 3 3712.51 3527.42 314.48 o 5 6 3 375.65 474.89 132.07 o -7 7 3 7.02 337.27 209.72 o -6 7 3 76.88 346.41 212.01 o -5 7 3 1599.81 2064.20 504.51 o -4 7 3 3630.24 4544.13 393.78 o -3 7 3 8963.58 10354.03 604.02 o -2 7 3 155.79 167.98 77.34 o -1 7 3 4017.50 3590.37 327.01 o 0 7 3 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