data_2105875 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 7.3362 _cell_length_b 11.9411 _cell_length_c 11.8640 _exptl_crystal_F_000 704.00 _reflns_d_resolution_high 0.9326 _[local]_cod_data_source_file xk5015cmpd_1_12.6_kbarsup3.hkl _[local]_cod_data_source_block cmpd_1_12.6_kbar _shelx_title ' S3PDC2 in P 21 21 21 - 12.6 kbar' _shelx_refln_list_code 4 _shelx_f_calc_maximum 189.03 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' 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 0 114.22 99.75 12.89 o 4 0 0 438.10 498.55 64.53 o 1 1 0 11338.24 11163.50 290.22 o 2 1 0 26.41 22.01 5.02 o 3 1 0 511.37 541.72 28.62 o 4 1 0 7728.41 6860.25 181.86 o 5 1 0 4.52 16.92 21.55 o 0 2 0 14247.31 12535.64 329.12 o 1 2 0 5889.31 5906.87 137.42 o 2 2 0 7172.16 7028.09 161.34 o 3 2 0 10165.35 9685.62 223.78 o 4 2 0 11.03 11.03 13.81 o 5 2 0 10936.93 10901.44 372.85 o 6 2 0 6829.18 6772.94 279.01 o 1 3 0 4021.70 3646.20 87.52 o 2 3 0 16428.27 14752.83 299.06 o 3 3 0 15362.77 13524.80 339.09 o 4 3 0 8640.48 9149.88 256.27 o 5 3 0 6513.95 7085.03 265.02 o 6 3 0 3167.57 3607.58 204.57 o 7 3 0 783.62 510.17 225.28 o 0 4 0 1403.51 1501.05 53.26 o 1 4 0 5738.76 5436.25 114.43 o 2 4 0 13890.89 13459.80 248.08 o 3 4 0 2060.32 2089.71 83.13 o 4 4 0 23.80 36.47 16.97 o 5 4 0 810.32 754.76 85.50 o 6 4 0 1017.20 870.72 105.18 o 7 4 0 156.79 151.53 73.45 o 1 5 0 252.59 227.66 18.60 o 2 5 0 14893.78 13918.89 293.80 o 3 5 0 4242.57 3919.66 125.55 o 4 5 0 12407.05 12785.99 329.40 o 5 5 0 4033.77 3942.55 170.43 o 6 5 0 3715.04 3771.87 226.77 o 7 5 0 644.36 649.61 115.68 o 0 6 0 2648.45 2601.41 92.69 o 1 6 0 3252.64 2805.79 83.35 o 2 6 0 1264.27 1246.99 61.05 o 3 6 0 1623.20 1514.41 80.98 o 4 6 0 129.96 177.71 34.90 o 5 6 0 4231.48 4584.97 183.51 o 6 6 0 424.47 513.47 91.66 o 1 7 0 17095.87 15957.89 332.02 o 2 7 0 854.17 787.50 57.87 o 3 7 0 85.69 168.70 33.30 o 4 7 0 64.63 58.60 27.23 o 5 7 0 1739.62 1806.81 123.15 o 6 7 0 27.38 82.92 60.01 o 0 8 0 35732.66 31142.87 1492.36 o 1 8 0 1795.10 1892.84 80.01 o 2 8 0 190.69 184.40 33.48 o 3 8 0 3.59 30.04 22.93 o 4 8 0 159.65 103.47 34.42 o 5 8 0 4002.69 3986.50 183.01 o 1 9 0 112.51 77.37 21.29 o 2 9 0 723.11 801.54 68.37 o 3 9 0 1445.27 1331.74 94.59 o 4 9 0 8356.13 8882.49 269.41 o 5 9 0 1940.22 2265.25 241.54 o 0 10 0 3775.91 3110.89 208.37 o 1 10 0 4.95 -31.33 29.74 o 2 10 0 1036.47 955.65 79.36 o 3 10 0 8132.03 8143.21 253.47 o 4 10 0 635.53 682.07 83.19 o 1 11 0 3499.09 3670.65 255.58 o 2 11 0 29.29 11.61 47.63 o 3 11 0 1493.10 1337.25 124.49 o 0 12 0 229.69 201.05 76.35 o 1 12 0 1660.78 1526.15 180.18 o 1 0 1 6102.29 6447.78 215.90 o 2 0 1 6642.24 6512.78 161.02 o 3 0 1 847.33 867.63 32.92 o 4 0 1 4291.12 4214.52 139.28 o 5 0 1 10411.99 9736.55 584.36 o -5 1 1 8863.97 8499.52 423.46 o -4 1 1 9222.79 9252.88 234.62 o -3 1 1 2379.83 2108.37 60.77 o -2 1 1 1104.82 1151.81 39.28 o -1 1 1 14773.77 15401.50 387.74 o 1 1 1 14935.02 15188.37 531.32 o 2 1 1 990.22 983.78 38.65 o 3 1 1 2370.93 2273.72 65.44 o 4 1 1 9033.21 9142.75 220.42 o 5 1 1 8678.66 8652.42 328.84 o -6 2 1 1799.55 1507.34 184.66 o -5 2 1 143.97 240.91 54.37 o -4 2 1 1122.29 1063.92 73.32 o -3 2 1 2006.45 1927.10 63.51 o -2 2 1 952.15 897.81 41.89 o -1 2 1 11870.32 11744.59 299.44 o 0 2 1 11820.72 12041.26 283.77 o 1 2 1 11507.47 11311.69 340.77 o 2 2 1 832.86 845.58 45.72 o 3 2 1 2092.15 1977.77 60.73 o 4 2 1 1094.55 1131.72 63.16 o 5 2 1 127.34 132.56 37.03 o 6 2 1 1898.57 1783.36 148.94 o -6 3 1 314.21 351.14 76.59 o -5 3 1 1302.01 1216.69 117.58 o -4 3 1 6967.65 7194.97 247.98 o -3 3 1 14532.27 14636.43 388.55 o -2 3 1 13893.15 12707.13 288.47 o -1 3 1 4816.67 4873.72 113.65 o 0 3 1 3491.04 3370.71 79.45 o 1 3 1 4617.74 4589.52 113.68 o 2 3 1 13963.88 12683.21 297.57 o 3 3 1 14511.85 14617.06 370.92 o 4 3 1 6743.36 7027.06 194.44 o 5 3 1 1157.50 1069.43 95.93 o 6 3 1 332.31 342.42 64.22 o 7 3 1 811.88 692.00 175.07 o -7 4 1 907.29 945.28 145.64 o -6 4 1 2082.91 2075.94 156.76 o -5 4 1 2031.30 2143.68 160.37 o -4 4 1 3840.98 4012.63 154.45 o -3 4 1 9858.52 9262.07 253.40 o -2 4 1 9594.44 10240.46 261.28 o -1 4 1 9629.29 9907.79 182.73 o 0 4 1 453.36 478.90 24.82 o 1 4 1 9730.19 9787.25 184.85 o 2 4 1 9471.17 9876.24 244.22 o 3 4 1 9934.16 9448.17 257.73 o 4 4 1 3967.76 4198.70 135.42 o 5 4 1 1948.69 2001.32 132.81 o 6 4 1 2126.92 2160.10 159.03 o 7 4 1 905.42 760.40 129.13 o -7 5 1 609.58 626.47 118.88 o -6 5 1 691.45 791.39 103.50 o -5 5 1 537.21 526.90 65.87 o -4 5 1 1887.70 1821.79 111.60 o -3 5 1 4155.27 4191.72 143.21 o -2 5 1 13421.81 13491.10 293.46 o -1 5 1 2579.77 2434.03 62.76 o 0 5 1 404.95 392.97 23.95 o 1 5 1 2681.73 2613.12 60.14 o 2 5 1 13119.93 13138.09 296.17 o 3 5 1 4228.95 4522.05 148.75 o 4 5 1 1986.50 2052.21 99.04 o 5 5 1 534.73 599.34 67.40 o 6 5 1 692.58 772.17 102.22 o 7 5 1 610.50 518.36 141.09 o -6 6 1 7556.03 7819.70 467.47 o -5 6 1 3337.14 3369.90 160.00 o -4 6 1 7.33 -8.75 21.15 o -3 6 1 1931.15 1987.18 99.23 o -2 6 1 5852.80 5593.66 157.01 o -1 6 1 5121.29 4892.50 114.34 o 0 6 1 10359.88 9679.99 185.41 o 1 6 1 5201.57 5062.69 124.83 o 2 6 1 5897.04 5730.58 151.77 o 3 6 1 2006.89 1998.98 96.37 o 4 6 1 13.17 -5.73 15.92 o 5 6 1 3286.95 3331.37 168.62 o 6 6 1 7499.59 7422.90 373.10 o -6 7 1 957.12 922.17 123.28 o -5 7 1 4147.69 4396.72 188.46 o -4 7 1 4542.34 4443.25 175.29 o -3 7 1 1612.68 1668.99 92.82 o -2 7 1 222.90 232.60 32.62 o -1 7 1 3268.74 3153.19 89.05 o 0 7 1 2341.33 2311.25 66.84 o 1 7 1 3258.65 3149.70 94.81 o 2 7 1 164.55 161.50 29.14 o 3 7 1 1604.86 1658.24 87.02 o 4 7 1 4687.73 4780.57 167.94 o 5 7 1 4228.34 4737.09 199.05 o 6 7 1 932.22 1157.63 140.90 o -5 8 1 3471.26 3842.11 196.06 o -4 8 1 2185.87 2250.33 136.58 o -3 8 1 1393.43 1213.32 88.55 o -2 8 1 1485.54 1404.31 87.18 o -1 8 1 3755.70 3610.72 104.59 o 0 8 1 16294.84 15127.45 402.41 o 1 8 1 3725.85 3552.29 110.66 o 2 8 1 1449.28 1491.24 92.41 o 3 8 1 1463.86 1609.16 94.22 o 4 8 1 2195.37 2305.36 144.02 o 5 8 1 3443.84 3837.56 208.83 o -5 9 1 801.57 845.43 130.44 o -4 9 1 659.33 770.40 87.43 o -3 9 1 129.79 135.56 39.29 o -2 9 1 823.10 710.66 66.22 o -1 9 1 3686.61 3652.77 114.90 o 0 9 1 7127.24 6719.90 239.76 o 1 9 1 3624.28 3574.84 140.13 o 2 9 1 906.16 906.82 68.68 o 3 9 1 147.17 130.02 37.06 o 4 9 1 641.17 763.05 93.13 o 5 9 1 820.53 812.13 132.84 o -4 10 1 2325.63 2396.50 161.77 o -3 10 1 364.33 308.12 58.65 o -2 10 1 582.30 612.98 67.99 o -1 10 1 3153.58 2566.12 175.17 o 0 10 1 464.16 505.53 64.44 o 1 10 1 3038.21 2968.90 193.17 o 2 10 1 572.64 669.39 64.94 o 3 10 1 364.53 361.70 66.84 o 4 10 1 2324.66 2286.74 166.57 o -3 11 1 6096.72 6316.59 274.83 o -2 11 1 5041.30 4567.65 375.96 o -1 11 1 413.43 351.76 93.34 o 0 11 1 262.14 286.58 61.32 o 1 11 1 381.08 309.24 77.52 o 2 11 1 5038.46 4586.81 320.55 o 3 11 1 6184.01 6069.26 273.68 o -1 12 1 963.39 943.88 194.35 o 0 12 1 278.07 212.74 70.73 o 1 12 1 891.54 717.35 204.22 o 2 0 2 9101.19 9182.15 585.02 o 3 0 2 43.18 54.41 14.21 o 4 0 2 2060.24 2161.72 114.34 o -5 1 2 5721.61 5979.06 310.46 o -4 1 2 1643.57 1927.44 126.39 o -3 1 2 6076.63 6235.39 186.97 o -2 1 2 6508.60 7239.54 236.58 o 2 1 2 6800.26 7622.98 334.10 o 3 1 2 6131.66 6276.45 208.65 o 4 1 2 1623.53 1704.90 100.20 o 5 1 2 5760.69 5434.60 308.97 o -6 2 2 5320.27 6060.95 370.70 o -5 2 2 1254.71 1251.73 144.36 o -4 2 2 9784.66 10115.53 319.93 o -3 2 2 1850.12 2047.97 87.49 o -2 2 2 10698.78 10678.46 328.65 o -1 2 2 968.82 1091.54 98.14 o 1 2 2 1016.19 1284.99 141.53 o 2 2 2 10939.58 10549.74 385.68 o 3 2 2 1812.29 1950.95 89.76 o 4 2 2 9752.46 9491.89 332.33 o 5 2 2 1268.64 1426.61 155.11 o -6 3 2 2683.26 3523.02 282.84 o -5 3 2 822.08 612.70 106.49 o -4 3 2 4007.87 4318.36 160.40 o -3 3 2 11271.85 10958.25 309.68 o -2 3 2 21798.02 21903.94 570.06 o -1 3 2 380.13 348.62 44.41 o 0 3 2 102.17 90.25 24.95 o 1 3 2 356.41 397.52 47.44 o 2 3 2 22148.01 22329.33 646.03 o 3 3 2 11282.77 11331.47 358.18 o 4 3 2 3977.17 4323.59 187.81 o 5 3 2 881.95 1012.96 101.79 o 6 3 2 2732.09 2616.20 255.96 o -7 4 2 6886.38 6499.14 428.57 o -6 4 2 1652.46 1590.47 202.92 o -5 4 2 508.23 392.78 72.17 o -4 4 2 2816.94 3026.11 124.15 o -3 4 2 1749.58 1802.08 86.52 o -2 4 2 8660.33 9122.53 235.31 o -1 4 2 19758.26 20421.49 469.03 o 0 4 2 473.32 532.94 48.93 o 1 4 2 19566.42 20054.75 544.00 o 2 4 2 8785.89 9230.86 275.27 o 3 4 2 1746.79 1956.96 102.91 o 4 4 2 2694.93 2843.50 129.82 o 5 4 2 553.25 586.79 73.10 o 6 4 2 1660.34 1847.86 214.91 o -7 5 2 1509.84 1211.36 307.10 o -6 5 2 2652.16 2250.24 241.88 o -5 5 2 1264.89 1360.55 107.36 o -4 5 2 1032.84 1081.79 83.19 o -3 5 2 19044.77 20542.08 543.93 o -2 5 2 3189.28 3241.67 117.83 o -1 5 2 208.60 230.13 23.93 o 0 5 2 952.92 1066.35 54.69 o 1 5 2 165.04 215.03 28.86 o 2 5 2 3095.52 2963.91 116.61 o 3 5 2 19190.15 20073.90 571.22 o 4 5 2 1040.91 1011.28 87.33 o 5 5 2 1253.89 1386.74 119.07 o 6 5 2 2626.22 2107.06 175.13 o 7 5 2 1564.18 1507.78 308.81 o -6 6 2 2081.56 1794.76 192.08 o -5 6 2 863.60 1102.51 103.56 o -4 6 2 4204.66 4322.81 171.80 o -3 6 2 965.93 922.51 72.94 o -2 6 2 5533.30 6058.24 194.97 o -1 6 2 4670.40 4808.10 152.65 o 0 6 2 233.44 257.35 29.93 o 1 6 2 4679.58 4580.17 162.27 o 2 6 2 5311.31 5885.66 186.13 o 3 6 2 945.25 901.27 76.06 o 4 6 2 4228.29 4242.71 179.09 o 5 6 2 868.32 718.41 79.64 o 6 6 2 2156.85 2126.93 163.61 o -6 7 2 2640.74 2794.73 304.27 o -5 7 2 1787.63 2062.39 148.01 o -4 7 2 1281.93 1340.43 104.84 o -3 7 2 22.26 19.80 21.18 o -2 7 2 5159.56 5568.12 194.85 o -1 7 2 5311.19 5239.97 169.09 o 0 7 2 18752.22 20460.39 515.43 o 1 7 2 5318.14 5214.27 188.53 o 2 7 2 5141.47 5751.23 214.63 o 3 7 2 26.62 34.61 24.81 o 4 7 2 1286.00 1506.41 117.83 o 5 7 2 1757.76 1846.80 131.84 o 6 7 2 2542.97 2849.98 311.80 o -5 8 2 768.94 757.94 87.77 o -4 8 2 2145.51 2247.96 132.06 o -3 8 2 201.79 280.68 49.78 o -2 8 2 2777.97 2893.18 154.11 o -1 8 2 5810.67 6348.86 179.15 o 0 8 2 351.24 381.35 51.30 o 1 8 2 5945.76 6291.55 226.12 o 2 8 2 2673.54 2786.51 141.56 o 3 8 2 205.84 208.08 46.84 o 4 8 2 2255.95 2203.17 133.80 o 5 8 2 784.28 765.01 88.80 o -5 9 2 5581.97 4348.35 397.45 o -4 9 2 37.56 30.45 37.88 o -3 9 2 5442.06 5040.29 202.67 o -2 9 2 543.89 567.36 65.81 o -1 9 2 1003.47 1029.25 86.34 o 0 9 2 257.78 253.40 58.33 o 1 9 2 1067.37 792.45 99.60 o 2 9 2 542.89 437.85 70.27 o 3 9 2 5415.39 5238.41 228.99 o 4 9 2 41.12 4.10 36.51 o 5 9 2 5527.56 6059.67 386.90 o -4 10 2 5268.55 5070.75 262.75 o -3 10 2 1021.65 1066.91 101.07 o -2 10 2 1336.25 1340.74 119.23 o -1 10 2 948.57 986.18 119.91 o 0 10 2 83.03 79.55 48.62 o 1 10 2 950.88 919.09 184.38 o 2 10 2 1294.94 1410.17 237.11 o 3 10 2 1042.54 1161.71 123.18 o 4 10 2 5305.74 5172.94 256.30 o -3 11 2 56.90 54.20 52.15 o -2 11 2 3942.65 4274.69 368.92 o -1 11 2 97.84 142.44 82.31 o 0 11 2 1949.47 2088.37 200.49 o 1 11 2 99.67 227.25 118.59 o 2 11 2 3908.93 3807.19 289.25 o 3 11 2 54.75 45.55 53.31 o -1 12 2 2780.82 2551.32 300.34 o 0 12 2 513.76 463.45 104.90 o 1 12 2 2680.08 1506.62 274.15 o 3 0 3 2055.12 1994.31 134.46 o 4 0 3 8896.82 8793.48 591.77 o -5 1 3 2826.84 2620.28 190.49 o -4 1 3 2923.62 2727.83 168.72 o -3 1 3 11201.15 10314.65 490.30 o 3 1 3 11305.95 10352.99 664.47 o 4 1 3 2867.87 2564.69 258.26 o 5 1 3 2905.80 3078.13 293.86 o -5 2 3 1180.19 1164.02 131.16 o -4 2 3 3710.57 3248.31 159.56 o -3 2 3 192.85 273.81 43.98 o -2 2 3 10442.63 9611.87 660.11 o 3 2 3 212.95 208.08 40.26 o 4 2 3 3693.85 3201.28 292.62 o 5 2 3 1101.44 1279.91 212.23 o -6 3 3 736.30 854.68 144.17 o -5 3 3 934.65 918.62 120.32 o -4 3 3 4603.47 4616.64 197.84 o -3 3 3 5911.96 6839.60 241.32 o -2 3 3 925.69 1104.25 117.95 o 2 3 3 900.08 1161.00 187.16 o 3 3 3 5771.33 6601.64 366.21 o 4 3 3 4590.92 4863.69 280.66 o 5 3 3 996.19 1095.96 201.58 o 6 3 3 734.70 757.38 131.09 o -6 4 3 4088.93 3965.66 307.01 o -5 4 3 731.48 820.82 116.36 o -4 4 3 1057.40 1019.13 86.15 o -3 4 3 6019.99 6053.07 228.42 o -2 4 3 15376.78 15308.91 694.09 o -1 4 3 633.77 630.99 90.29 o 1 4 3 694.71 410.50 114.87 o 2 4 3 15457.55 16128.01 1041.09 o 3 4 3 6033.97 6539.72 343.63 o 4 4 3 1134.97 920.52 122.87 o 5 4 3 808.46 627.53 159.12 o 6 4 3 4077.61 4617.27 306.57 o -6 5 3 1510.75 1723.81 218.58 o -5 5 3 130.09 114.53 55.89 o -4 5 3 3714.59 3845.07 169.28 o -3 5 3 541.78 437.60 53.32 o -2 5 3 5698.86 6685.14 347.90 o -1 5 3 9371.38 9791.92 480.96 o 0 5 3 1195.75 1173.30 87.40 o 1 5 3 9577.81 10702.85 472.30 o 2 5 3 5718.20 6354.43 507.80 o 3 5 3 473.25 491.67 85.93 o 4 5 3 3688.46 3636.23 228.33 o 5 5 3 149.63 307.38 120.21 o 6 5 3 1498.41 1424.90 187.44 o 7 5 3 3260.59 2946.41 399.29 o -6 6 3 579.95 669.14 151.24 o -5 6 3 1577.22 1615.95 140.19 o -4 6 3 2877.89 3143.00 163.14 o -3 6 3 1672.61 1688.64 100.29 o -2 6 3 528.94 514.63 71.82 o -1 6 3 5852.04 6398.26 335.69 o 0 6 3 3062.05 3031.66 134.24 o 1 6 3 5732.52 5888.37 256.52 o 2 6 3 570.14 754.76 85.25 o 3 6 3 1679.85 1596.61 114.18 o 4 6 3 2964.26 3190.63 215.97 o 5 6 3 1604.21 2044.61 199.33 o 6 6 3 578.50 651.82 138.72 o -5 7 3 1536.29 1759.47 175.45 o -4 7 3 4899.38 5360.69 236.71 o -3 7 3 5899.67 6854.11 240.17 o -2 7 3 4143.55 4215.39 214.69 o -1 7 3 2979.03 3343.33 224.28 o 0 7 3 616.45 752.39 93.41 o 1 7 3 3055.76 3513.98 176.72 o 2 7 3 4140.55 4207.23 213.88 o 3 7 3 5843.59 6939.73 253.43 o 4 7 3 4841.53 5227.60 300.90 o 5 7 3 1502.05 1527.52 149.25 o 6 7 3 898.86 859.38 217.59 o -5 8 3 2046.38 2052.05 172.58 o -4 8 3 5422.41 6097.36 236.09 o -3 8 3 739.78 757.81 90.82 o -2 8 3 292.19 238.97 57.70 o -1 8 3 7888.95 9346.91 468.62 o 0 8 3 709.53 766.94 101.04 o 1 8 3 7851.80 8122.03 307.88 o 2 8 3 361.00 361.39 61.48 o 3 8 3 663.70 772.30 97.36 o 4 8 3 5310.54 5769.17 342.86 o 5 8 3 2086.79 1959.86 187.62 o -5 9 3 1822.25 2428.95 444.73 o -4 9 3 609.95 678.14 100.20 o -3 9 3 1450.01 1455.86 157.41 o -2 9 3 2440.05 2871.19 202.29 o -1 9 3 3078.72 3107.31 232.75 o 0 9 3 2470.26 2526.78 187.06 o 1 9 3 3082.50 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