data_2105929 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 7.3262 _cell_length_b 11.8701 _cell_length_c 12.8211 _exptl_crystal_F_000 1120.00 _reflns_d_resolution_high 0.7522 _[local]_cod_data_source_file xk5015cmpd_6_6.0_kbarsup57.hkl _[local]_cod_data_source_block cmpd_6_6.0_kbar _shelx_title ' S3PTI2 in P2(1)2(1)2(1) Supernova P = 6.6 kbar' _shelx_refln_list_code 4 _shelx_f_calc_maximum 331.36 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_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 19409.71 22848.82 654.54 o 4 0 0 15028.70 16745.94 676.33 o 6 0 0 1307.78 1811.70 407.70 o 8 0 0 236.16 480.53 412.72 o 3 1 0 8186.22 9556.37 291.52 o 4 1 0 27629.99 28458.54 764.27 o 5 1 0 640.01 651.46 108.61 o 6 1 0 4764.06 5131.23 353.15 o 7 1 0 6006.00 6854.24 556.08 o 8 1 0 1507.04 2955.68 1292.15 o 9 1 0 1023.65 1484.11 433.86 o 0 2 0 126.98 86.65 87.91 o 2 2 0 37982.62 49094.66 897.08 o 3 2 0 31451.36 37737.84 791.70 o 4 2 0 9751.72 9332.52 335.88 o 5 2 0 15470.98 15659.37 604.14 o 6 2 0 3334.73 3591.03 356.94 o 7 2 0 4.44 433.15 208.97 o 8 2 0 98.49 108.34 278.22 o 9 2 0 458.00 501.46 272.97 o 2 3 0 11571.12 15256.14 488.53 o 3 3 0 16335.49 17929.02 431.62 o 4 3 0 4731.97 4670.53 264.91 o 5 3 0 300.82 548.96 126.99 o 6 3 0 57.11 225.03 142.37 o 7 3 0 691.95 627.13 163.99 o 8 3 0 5270.07 6175.25 660.41 o 9 3 0 202.24 115.56 386.15 o 0 4 0 38167.44 53557.14 2242.14 o 1 4 0 20504.93 26176.87 755.12 o 2 4 0 13421.92 13696.30 465.77 o 3 4 0 19581.98 19766.95 647.26 o 4 4 0 50429.12 49022.10 1064.49 o 5 4 0 1465.30 1433.04 218.29 o 6 4 0 310.03 454.83 175.20 o 7 4 0 369.99 431.20 151.25 o 8 4 0 54.44 -98.17 212.32 o 9 4 0 377.16 130.34 498.72 o 1 5 0 411.84 643.07 152.79 o 2 5 0 44762.27 47298.95 1003.77 o 3 5 0 7770.25 7434.63 472.35 o 4 5 0 238.12 84.40 119.49 o 5 5 0 3103.57 2589.72 278.14 o 6 5 0 376.02 413.58 139.64 o 7 5 0 3305.23 3607.68 427.62 o 8 5 0 759.84 543.78 168.90 o 9 5 0 190.78 404.99 383.19 o 0 6 0 42859.97 37802.70 1608.57 o 1 6 0 11075.10 10901.80 621.12 o 2 6 0 16566.07 15279.03 702.38 o 3 6 0 7331.24 6600.94 458.76 o 4 6 0 204.80 416.05 204.80 o 5 6 0 8900.78 9023.26 466.62 o 6 6 0 166.11 371.57 157.61 o 7 6 0 493.28 377.93 165.52 o 8 6 0 61.41 -14.82 192.51 o 1 7 0 24908.20 22968.56 895.31 o 2 7 0 11496.81 10270.42 486.86 o 3 7 0 7800.63 7511.69 545.97 o 4 7 0 4068.78 3805.22 440.62 o 5 7 0 1772.69 1617.91 207.50 o 6 7 0 552.85 673.16 181.78 o 7 7 0 1313.78 908.63 208.41 o 8 7 0 163.89 397.97 197.24 o 0 8 0 28851.07 25316.29 1490.71 o 1 8 0 21.27 -12.15 118.69 o 2 8 0 29.54 -103.49 120.85 o 3 8 0 7742.63 6819.12 529.85 o 4 8 0 310.39 263.15 152.18 o 5 8 0 256.08 275.66 134.74 o 6 8 0 9084.06 10102.97 820.82 o 7 8 0 150.65 260.25 180.58 o 8 8 0 473.76 327.69 519.27 o 1 9 0 2412.97 1746.23 277.12 o 2 9 0 13375.94 11554.16 694.10 o 3 9 0 5794.33 4913.01 449.37 o 4 9 0 294.31 228.57 134.80 o 5 9 0 254.72 57.31 166.34 o 6 9 0 3147.83 3500.34 336.64 o 7 9 0 776.43 925.71 205.16 o 0 10 0 1566.26 1156.51 384.94 o 1 10 0 7936.69 6271.69 565.42 o 2 10 0 946.36 482.86 126.15 o 3 10 0 49.46 96.84 167.91 o 4 10 0 1011.95 775.78 211.26 o 5 10 0 3711.42 4773.14 395.71 o 6 10 0 524.41 690.25 174.14 o 7 10 0 455.44 975.27 470.15 o 1 11 0 1182.75 1234.23 319.22 o 2 11 0 10395.08 8200.26 922.07 o 3 11 0 4542.90 3229.45 304.75 o 4 11 0 261.09 97.38 213.63 o 5 11 0 174.88 96.64 130.07 o 6 11 0 291.95 303.64 214.30 o 0 12 0 216.18 -366.31 408.60 o 1 12 0 4.00 -52.58 203.73 o 2 12 0 6069.79 4950.83 860.09 o 3 12 0 168.58 210.75 123.08 o 4 12 0 2131.19 2099.90 379.09 o 5 12 0 10.27 176.40 151.32 o 1 13 0 3099.10 2814.38 679.07 o 2 13 0 3400.46 5321.09 568.65 o 3 13 0 872.27 829.62 331.81 o 1 0 1 37233.47 45729.49 2097.84 o 2 0 1 14621.97 17820.96 551.82 o 3 0 1 13361.47 15178.79 418.49 o 4 0 1 8567.09 7848.76 269.09 o 5 0 1 13712.76 14139.06 554.49 o 6 0 1 9048.78 9492.54 721.80 o 7 0 1 1874.78 2073.96 351.33 o 8 0 1 3232.88 3821.84 538.90 o 9 0 1 10.20 65.43 179.87 o -9 1 1 341.49 528.96 320.92 o -8 1 1 1908.24 2443.74 434.52 o -7 1 1 4547.82 4849.56 527.76 o -6 1 1 1929.82 1940.95 252.75 o -5 1 1 18018.43 17872.87 716.13 o -4 1 1 19030.02 19647.14 559.70 o -3 1 1 657.55 535.41 69.40 o -2 1 1 2741.87 2775.76 229.43 o -1 1 1 42898.63 60264.71 1419.63 o 1 1 1 43715.61 59458.55 1564.10 o 2 1 1 3850.56 4647.49 247.21 o 3 1 1 1147.86 1057.71 120.53 o 4 1 1 21374.62 21480.53 560.45 o 5 1 1 15956.77 16282.79 627.52 o 6 1 1 2113.68 2370.39 282.20 o 7 1 1 4617.25 5653.94 560.41 o 8 1 1 2052.55 2754.79 543.01 o 9 1 1 352.16 232.47 242.31 o -9 2 1 375.20 579.43 268.63 o -8 2 1 396.17 313.75 165.84 o -7 2 1 4082.14 3220.98 526.08 o -6 2 1 194.55 183.11 175.81 o -5 2 1 1986.87 1749.50 195.27 o -4 2 1 22838.27 23781.74 727.92 o -3 2 1 32408.33 34948.23 845.60 o -2 2 1 1027.31 1464.69 166.75 o -1 2 1 17524.56 22688.21 514.46 o 1 2 1 18579.90 24139.89 550.32 o 2 2 1 854.48 1190.65 148.51 o 3 2 1 28084.72 28592.25 550.90 o 4 2 1 24103.79 24676.28 491.90 o 5 2 1 1911.95 2025.04 217.29 o 6 2 1 427.13 658.94 159.32 o 7 2 1 4134.70 4346.52 488.67 o 8 2 1 310.37 355.69 406.65 o 9 2 1 369.77 585.90 309.82 o -9 3 1 862.17 1754.96 699.71 o -8 3 1 655.77 644.55 237.31 o -7 3 1 1627.40 1584.56 270.11 o -6 3 1 3701.37 3644.45 372.31 o -5 3 1 8667.71 7554.39 443.39 o -4 3 1 6582.06 5745.32 409.37 o -3 3 1 30281.69 30623.41 659.91 o -2 3 1 18741.19 21801.11 749.31 o -1 3 1 71746.38 80041.57 1182.04 o 0 3 1 17889.45 23039.42 578.17 o 1 3 1 81411.27 94700.70 2447.12 o 2 3 1 17699.99 21768.04 641.01 o 3 3 1 31893.50 32878.18 734.34 o 4 3 1 6448.59 6445.27 351.57 o 5 3 1 9259.65 8874.44 519.41 o 6 3 1 3796.74 4194.63 345.71 o 7 3 1 1487.67 1602.08 246.84 o 8 3 1 739.32 400.02 469.47 o 9 3 1 886.87 1190.10 461.14 o -9 4 1 470.62 230.53 323.75 o -8 4 1 1162.92 1456.01 361.81 o -7 4 1 820.12 459.31 246.94 o -6 4 1 3023.74 2632.31 341.81 o -5 4 1 2380.11 2006.13 248.64 o -4 4 1 11592.02 10912.63 580.86 o -3 4 1 10493.95 10663.77 527.63 o -2 4 1 25470.90 26680.41 729.49 o -1 4 1 34044.00 39256.73 828.35 o 0 4 1 16014.73 18750.33 698.27 o 1 4 1 31585.18 36869.97 1550.85 o 2 4 1 22930.70 26451.44 808.00 o 3 4 1 10476.30 10287.21 349.82 o 4 4 1 10867.15 10568.87 437.03 o 5 4 1 2543.95 3048.79 318.95 o 6 4 1 2444.67 2489.52 246.49 o 7 4 1 993.08 974.61 233.52 o 8 4 1 1107.24 621.84 1047.91 o -9 5 1 316.61 5.03 237.28 o -8 5 1 1395.20 1405.35 362.63 o -7 5 1 249.89 180.72 242.58 o -6 5 1 1462.89 1025.60 326.19 o -5 5 1 10063.03 9495.50 624.25 o -4 5 1 12978.05 12105.57 685.22 o -3 5 1 33611.77 30866.49 824.89 o -2 5 1 217.16 127.65 50.32 o -1 5 1 4852.90 7142.73 790.11 o 0 5 1 10848.29 11793.37 585.09 o 1 5 1 3555.43 4179.18 463.96 o 2 5 1 254.33 265.69 66.99 o 3 5 1 32886.73 30728.48 887.60 o 4 5 1 14139.84 14211.95 606.29 o 5 5 1 11722.55 11662.96 643.50 o 6 5 1 1452.74 1504.42 234.08 o 7 5 1 134.69 151.17 194.08 o 8 5 1 1522.77 1888.40 311.64 o -8 6 1 191.14 255.56 191.41 o -7 6 1 2990.49 3177.08 421.22 o -6 6 1 3111.41 3396.60 453.39 o -5 6 1 849.26 593.27 134.50 o -4 6 1 3122.61 3585.75 446.91 o -3 6 1 19958.90 17900.85 651.81 o -2 6 1 1935.58 2020.05 171.19 o -1 6 1 8471.63 8333.57 417.40 o 0 6 1 11638.66 12642.32 582.41 o 1 6 1 9431.41 8940.65 791.50 o 2 6 1 1965.76 2018.81 200.45 o 3 6 1 18927.05 17393.19 647.14 o 4 6 1 2923.05 3236.44 423.11 o 5 6 1 917.08 1074.93 211.29 o 6 6 1 2895.04 3495.46 385.94 o 7 6 1 2348.35 2784.42 342.58 o 8 6 1 206.81 71.55 113.10 o -8 7 1 333.30 804.73 256.25 o -7 7 1 2112.49 1987.27 374.30 o -6 7 1 2795.83 2494.03 315.11 o -5 7 1 3767.59 3279.31 317.42 o -4 7 1 2862.07 2464.63 364.12 o -3 7 1 435.22 435.27 181.74 o -2 7 1 22524.03 20472.71 680.78 o -1 7 1 20518.91 18236.77 627.58 o 0 7 1 1528.94 1311.51 204.30 o 1 7 1 19955.95 20006.57 787.10 o 2 7 1 23053.05 21795.46 785.01 o 3 7 1 145.70 90.39 123.42 o 4 7 1 3688.69 3903.81 408.71 o 5 7 1 4656.25 5366.49 428.42 o 6 7 1 2768.30 2799.12 291.78 o 7 7 1 2045.35 2450.87 326.88 o 8 7 1 477.50 244.59 157.18 o -7 8 1 57.25 338.18 327.47 o -6 8 1 1358.36 1415.32 280.31 o -5 8 1 7327.07 6311.13 671.75 o -4 8 1 2118.51 1599.30 239.38 o -3 8 1 2129.55 1866.90 243.09 o -2 8 1 11528.02 10725.25 486.43 o -1 8 1 2234.59 1787.17 189.80 o 0 8 1 1606.87 1160.19 210.25 o 1 8 1 1595.70 1193.98 182.31 o 2 8 1 11678.80 10955.24 522.48 o 3 8 1 2081.95 1904.04 225.41 o 4 8 1 1618.14 2012.22 294.67 o 5 8 1 6689.61 8221.05 525.17 o 6 8 1 1146.33 950.72 228.11 o 7 8 1 45.81 134.04 135.62 o 8 8 1 754.14 865.00 453.84 o -7 9 1 253.03 91.11 323.21 o -6 9 1 1397.63 880.62 364.80 o -5 9 1 1203.08 991.90 214.83 o -4 9 1 2218.51 1706.58 262.81 o -3 9 1 217.61 198.54 135.67 o -2 9 1 3570.56 3003.32 344.00 o -1 9 1 26986.12 22688.98 833.80 o 0 9 1 8461.53 6525.63 382.46 o 1 9 1 28938.82 24324.23 1155.24 o 2 9 1 3679.01 3626.82 321.20 o 3 9 1 405.86 217.20 117.75 o 4 9 1 2310.78 2333.73 308.73 o 5 9 1 1374.22 1397.30 232.30 o 6 9 1 1353.41 1087.62 184.65 o 7 9 1 209.10 344.20 168.98 o -6 10 1 1202.57 1384.03 358.67 o -5 10 1 241.31 303.40 185.37 o -4 10 1 1042.04 681.95 166.69 o -3 10 1 4762.00 4277.85 506.46 o -2 10 1 1935.40 1537.68 267.50 o -1 10 1 1672.17 1233.06 244.65 o 0 10 1 102.38 120.22 122.98 o 1 10 1 1844.88 1374.01 213.51 o 2 10 1 1867.47 1596.99 228.48 o 3 10 1 4458.75 3970.94 439.11 o 4 10 1 829.17 1003.97 231.73 o 5 10 1 250.84 394.88 187.59 o 6 10 1 1210.94 1890.63 336.73 o 7 10 1 1639.14 2907.97 591.21 o -6 11 1 834.35 895.50 327.26 o -5 11 1 1525.04 1371.35 307.04 o -4 11 1 721.17 1014.13 271.77 o -3 11 1 5423.33 5441.37 500.95 o -2 11 1 4652.89 3896.01 546.00 o -1 11 1 2917.27 2575.09 321.95 o 0 11 1 2362.34 1829.23 244.67 o 1 11 1 3396.32 2938.00 305.83 o 2 11 1 4482.02 4062.62 442.06 o 3 11 1 5403.63 5571.23 484.17 o 4 11 1 898.23 1294.21 446.22 o 5 11 1 1102.29 1472.96 267.39 o 6 11 1 805.94 1292.70 317.52 o -6 12 1 469.00 533.48 345.42 o -5 12 1 493.56 504.47 189.43 o -4 12 1 211.13 25.47 254.72 o -3 12 1 26.64 -63.59 137.65 o -2 12 1 3568.38 3460.87 493.74 o -1 12 1 795.04 904.11 280.00 o 0 12 1 228.68 28.94 226.27 o 1 12 1 742.76 760.74 183.61 o 2 12 1 3556.23 3326.53 430.96 o 3 12 1 57.87 524.69 199.20 o 4 12 1 383.66 303.88 203.19 o 5 12 1 548.00 482.46 245.16 o -5 13 1 681.68 356.35 396.25 o -4 13 1 828.17 687.45 252.15 o -3 13 1 1937.68 1547.48 682.41 o -2 13 1 2143.82 2293.03 400.06 o -1 13 1 1446.10 1466.61 405.15 o 0 13 1 761.49 773.21 220.63 o 1 13 1 1212.11 1175.28 235.13 o 2 13 1 1950.41 2218.90 301.94 o 3 13 1 1732.12 2417.95 382.45 o 4 13 1 687.50 674.25 267.16 o 5 13 1 826.56 1452.56 549.22 o -3 14 1 1503.31 1265.95 402.29 o -2 14 1 190.49 292.79 387.24 o -1 14 1 1148.29 1311.66 349.57 o 0 14 1 1052.60 847.15 273.87 o 1 14 1 1014.66 878.10 263.81 o 2 14 1 142.77 482.43 341.99 o 3 14 1 1770.33 2758.75 778.88 o -2 15 1 238.24 1260.16 619.25 o -1 15 1 1804.75 1903.93 1537.39 o 0 15 1 473.26 761.69 300.95 o 1 15 1 1558.87 1626.65 1181.73 o 3 0 2 33151.02 31214.05 1057.91 o 4 0 2 391.59 327.23 93.42 o 5 0 2 46.95 5.24 105.85 o 6 0 2 239.25 270.46 212.00 o 7 0 2 3843.63 3886.68 516.60 o 8 0 2 212.38 509.01 319.63 o 9 0 2 418.24 427.54 222.12 o -9 1 2 365.76 407.71 247.03 o -8 1 2 148.42 217.54 262.30 o -7 1 2 140.37 19.29 181.87 o -6 1 2 1227.27 1368.69 365.59 o -5 1 2 14282.25 11992.78 738.35 o -4 1 2 12514.85 10294.87 488.43 o -3 1 2 4452.27 4220.83 409.22 o -2 1 2 12050.56 12821.29 998.74 o 2 1 2 10981.05 12126.38 967.08 o 3 1 2 5024.42 5095.78 340.23 o 4 1 2 11547.16 11079.86 394.69 o 5 1 2 17303.02 15865.22 1042.27 o 6 1 2 1384.84 1194.29 177.85 o 7 1 2 96.27 706.19 342.06 o 8 1 2 188.79 262.40 155.30 o 9 1 2 342.78 511.79 262.69 o -9 2 2 321.57 573.07 298.70 o -8 2 2 2045.42 1409.69 320.40 o -7 2 2 1006.36 900.10 382.51 o -6 2 2 7267.02 5931.05 528.27 o -5 2 2 3068.95 2709.38 371.24 o -4 2 2 27392.19 23495.94 963.96 o -3 2 2 12477.37 11809.40 656.01 o -2 2 2 57270.53 64288.76 1601.53 o -1 2 2 4260.93 4998.06 489.55 o 0 2 2 12377.35 13136.37 2863.28 o 1 2 2 4535.78 5652.58 421.16 o 2 2 2 57640.55 65260.13 1378.54 o 3 2 2 12603.59 12744.04 579.50 o 4 2 2 23267.34 21782.07 999.22 o 5 2 2 3103.29 2814.76 242.08 o 6 2 2 5868.17 5898.31 543.44 o 7 2 2 1056.92 1216.87 391.44 o 8 2 2 2263.24 2841.08 537.61 o 9 2 2 319.53 595.49 297.94 o -9 3 2 288.11 204.90 233.63 o -8 3 2 794.81 1061.07 384.18 o -7 3 2 113.25 -47.42 255.31 o -6 3 2 4699.35 4031.56 449.57 o -5 3 2 4381.73 3914.51 358.78 o -4 3 2 10422.42 8594.46 560.68 o -3 3 2 8853.20 8340.40 423.17 o -2 3 2 22205.93 24721.42 706.24 o -1 3 2 27367.38 34544.75 871.31 o 0 3 2 40868.99 47967.51 911.16 o 1 3 2 24940.90 30018.80 1035.99 o 2 3 2 23129.17 26137.05 745.99 o 3 3 2 8379.15 8417.03 360.12 o 4 3 2 11510.02 10502.53 508.38 o 5 3 2 4583.71 4408.87 300.30 o 6 3 2 5460.26 5565.56 450.65 o 7 3 2 204.62 238.71 260.23 o 8 3 2 985.49 1106.49 574.03 o 9 3 2 307.90 588.36 416.90 o -9 4 2 492.08 318.48 399.98 o -8 4 2 183.80 352.95 281.74 o -7 4 2 4886.24 4346.11 549.32 o -6 4 2 2935.90 2924.05 498.85 o -5 4 2 546.19 712.27 211.65 o -4 4 2 2777.39 2649.01 276.11 o -3 4 2 37049.92 35077.17 796.79 o -2 4 2 10678.53 10005.17 472.01 o -1 4 2 18050.04 19801.42 674.61 o 0 4 2 20986.57 25188.29 634.10 o 1 4 2 18329.04 20322.17 504.70 o 2 4 2 10891.19 10446.35 446.22 o 3 4 2 34175.65 34515.07 1501.48 o 4 4 2 2817.41 2708.58 226.74 o 5 4 2 594.68 569.98 174.38 o 6 4 2 3026.28 2782.32 350.53 o 7 4 2 4181.70 4714.57 490.89 o 8 4 2 169.62 19.96 293.81 o -9 5 2 424.04 355.69 556.91 o -8 5 2 47.49 -79.69 195.61 o -7 5 2 259.12 347.47 256.17 o -6 5 2 1434.08 1682.55 410.75 o -5 5 2 7542.99 6092.91 436.05 o -4 5 2 16692.13 15198.80 689.67 o -3 5 2 4182.56 3883.17 365.00 o -2 5 2 5278.71 4638.88 318.51 o -1 5 2 18847.30 19194.62 563.92 o 0 5 2 40835.29 44168.73 878.37 o 1 5 2 19794.96 20030.53 526.42 o 2 5 2 6287.83 6001.95 392.77 o 3 5 2 3728.74 3944.37 318.38 o 4 5 2 19158.60 19045.73 728.29 o 5 5 2 8360.87 7786.30 517.29 o 6 5 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