data_2105888 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 7.1844 _cell_length_b 11.6182 _cell_length_c 11.8027 _exptl_crystal_F_000 832.00 _reflns_d_resolution_high 0.8755 _cod_data_source_file xk5015cmpd_2_28.8_kbarsup16.hkl _cod_data_source_block cmpd_2_28.8_kbar #BEGIN Tags that were not found in dictionaries: _shelx_title ' S3PTC6 in P 21 21 21 P = 28.8 KBAR' _shelx_refln_list_code 4 _shelx_f_calc_maximum 284.88 _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 7770.15 7482.78 224.64 o 4 0 0 180.69 196.46 26.50 o 6 0 0 27354.37 32710.54 1421.51 o 1 1 0 12354.91 16608.23 1163.01 o 3 1 0 11388.16 11877.16 303.35 o 4 1 0 21214.12 21785.71 556.17 o 5 1 0 18213.52 17658.97 444.06 o 6 1 0 6095.50 7468.20 518.28 o 7 1 0 287.78 221.44 66.24 o 0 2 0 814.49 919.16 66.09 o 1 2 0 81156.30 52323.96 3858.47 o 2 2 0 11231.89 12054.85 329.98 o 4 2 0 2159.91 1772.23 94.28 o 5 2 0 7472.14 7911.43 295.74 o 6 2 0 20.75 9.75 41.17 o 7 2 0 24750.82 17258.80 1471.79 o 1 3 0 39667.30 35465.18 2484.28 o 2 3 0 13328.45 12922.38 383.13 o 3 3 0 16073.64 14437.76 471.77 o 4 3 0 24294.18 24709.68 736.59 o 5 3 0 14773.02 15698.01 491.71 o 6 3 0 5152.44 4701.60 185.51 o 7 3 0 25.44 9.56 57.67 o 0 4 0 76029.81 45549.07 3175.39 o 1 4 0 7676.98 7769.77 222.45 o 2 4 0 20874.62 19554.33 575.28 o 3 4 0 4243.55 4162.43 144.21 o 4 4 0 1145.38 1030.42 65.83 o 5 4 0 198.23 272.54 45.47 o 6 4 0 10511.67 10762.20 394.52 o 7 4 0 1489.88 817.83 165.51 o 1 5 0 586.02 612.40 24.87 o 2 5 0 24397.70 22951.74 809.57 o 3 5 0 25125.37 25469.20 754.97 o 4 5 0 23038.14 25624.99 838.23 o 5 5 0 10799.32 11878.04 583.89 o 6 5 0 1557.04 1783.40 107.73 o 7 5 0 226.62 141.98 57.88 o 0 6 0 2306.39 2380.16 105.93 o 1 6 0 21770.30 20356.91 439.63 o 2 6 0 458.28 483.47 35.21 o 3 6 0 734.72 723.55 56.99 o 4 6 0 217.37 157.59 38.79 o 5 6 0 2048.61 2020.84 99.96 o 6 6 0 813.06 878.85 71.92 o 1 7 0 4292.99 4025.41 196.67 o 2 7 0 30058.97 31281.76 853.76 o 3 7 0 19625.89 18081.38 600.91 o 4 7 0 7857.02 8327.13 281.57 o 5 7 0 3487.49 3499.82 136.27 o 6 7 0 8313.98 9867.46 313.23 o 0 8 0 27777.04 29813.46 1065.38 o 1 8 0 1143.04 1095.65 76.91 o 2 8 0 14059.49 14457.39 549.64 o 3 8 0 2219.39 2171.62 89.84 o 4 8 0 188.78 204.51 40.95 o 5 8 0 2421.19 2692.99 120.67 o 6 8 0 15081.45 16654.24 687.34 o 1 9 0 6099.33 5383.52 407.19 o 2 9 0 14172.32 13614.56 530.65 o 3 9 0 8481.58 8415.70 354.43 o 4 9 0 4354.68 4572.67 261.55 o 5 9 0 5898.85 6132.29 227.34 o 1 10 0 31261.56 27026.81 1846.22 o 2 10 0 648.84 557.28 78.96 o 3 10 0 1675.75 2237.85 153.75 o 4 10 0 400.22 427.23 87.64 o 2 11 0 7391.93 7404.59 382.09 o 3 11 0 8972.07 10105.28 437.90 o 4 11 0 5821.11 5961.13 442.52 o 3 12 0 273.07 237.01 85.54 o 1 0 1 33748.78 17041.45 1280.73 o 2 0 1 5148.25 4362.81 136.01 o 3 0 1 29.00 52.29 10.29 o 4 0 1 26921.71 28758.05 766.98 o 5 0 1 3137.94 1455.12 272.88 o 6 0 1 127.63 129.09 57.78 o 7 0 1 8102.92 8434.72 437.47 o 8 0 1 91.69 15.11 26.11 o -8 1 1 5267.17 6146.97 656.13 o -7 1 1 6402.56 6712.98 331.41 o -6 1 1 7193.11 7075.45 350.33 o -5 1 1 23457.98 25652.85 718.70 o -4 1 1 21138.69 22972.55 714.31 o -3 1 1 10081.44 10589.77 270.45 o -2 1 1 5749.30 5450.22 185.28 o 1 1 1 29359.10 32683.79 4328.17 o 2 1 1 7103.67 5817.59 248.43 o 3 1 1 9464.57 9810.48 250.53 o 4 1 1 22900.30 24700.70 705.24 o 5 1 1 25224.58 26303.43 729.20 o 6 1 1 6466.73 6588.58 360.51 o 7 1 1 7303.77 7287.82 376.92 o 8 1 1 4901.60 5992.02 693.59 o -7 2 1 890.02 736.24 133.85 o -6 2 1 7009.61 6824.61 306.58 o -5 2 1 15435.29 16724.55 510.31 o -4 2 1 3125.94 3471.79 122.43 o -3 2 1 22400.19 25823.75 797.09 o -2 2 1 16684.39 15345.95 543.23 o -1 2 1 7515.69 8047.10 294.64 o 1 2 1 7064.86 7638.29 285.81 o 2 2 1 14373.58 14964.74 443.38 o 3 2 1 21774.02 24219.97 625.89 o 4 2 1 3614.91 3825.03 133.16 o 5 2 1 15062.02 16598.79 479.09 o 6 2 1 6636.39 6860.05 439.13 o 7 2 1 1070.41 1036.80 161.56 o -7 3 1 1999.61 1236.47 161.64 o -6 3 1 7393.53 7146.35 324.70 o -5 3 1 12117.17 11688.98 370.89 o -4 3 1 11937.59 12174.38 334.62 o -3 3 1 26204.78 29403.64 858.66 o -1 3 1 14267.98 13879.93 446.66 o 0 3 1 17252.93 17097.87 906.95 o 3 3 1 26384.07 29398.37 852.52 o 4 3 1 12595.25 12138.97 328.30 o 5 3 1 11422.90 11449.41 377.10 o 6 3 1 7806.20 7673.81 329.09 o 7 3 1 1205.03 987.43 232.94 o -7 4 1 5539.54 6586.37 481.99 o -6 4 1 2642.35 2517.72 182.37 o -5 4 1 10349.47 10320.10 355.57 o -4 4 1 32910.11 36775.81 1733.44 o -3 4 1 4282.18 4185.75 137.79 o -2 4 1 17957.74 18350.76 565.39 o 0 4 1 168.73 169.04 13.50 o 2 4 1 17160.33 19858.12 609.95 o 3 4 1 4685.57 4553.67 166.44 o 4 4 1 31216.71 34537.95 969.35 o 5 4 1 11238.30 11810.91 367.75 o 7 4 1 5742.34 6543.77 479.36 o -7 5 1 6354.62 7530.14 407.90 o -6 5 1 2752.55 1363.50 240.65 o -5 5 1 3643.91 3726.60 171.15 o -4 5 1 15125.43 15830.46 460.71 o -3 5 1 18332.71 18747.52 534.28 o -2 5 1 3990.98 3780.42 126.19 o -1 5 1 7999.59 7865.76 234.77 o 0 5 1 9888.23 9574.00 264.97 o 1 5 1 7411.62 7406.67 230.63 o 2 5 1 3709.91 3406.84 117.17 o 3 5 1 18775.97 19457.26 536.41 o 4 5 1 16665.87 16386.63 502.73 o 5 5 1 4033.46 4162.86 165.20 o 6 5 1 2494.94 1315.99 237.99 o 7 5 1 5809.40 6859.93 497.14 o -7 6 1 6.22 80.10 108.14 o -6 6 1 9757.23 5606.19 547.15 o -5 6 1 12531.60 12832.99 542.17 o -4 6 1 977.60 978.13 63.36 o -3 6 1 46155.94 51623.02 3238.79 o -2 6 1 19505.08 19668.60 545.80 o -1 6 1 3647.73 3583.11 141.88 o 0 6 1 14337.77 12090.82 363.68 o 1 6 1 4107.20 3935.44 136.45 o 2 6 1 19295.70 19357.45 1069.41 o 3 6 1 43617.99 48054.65 1563.74 o 4 6 1 938.99 916.74 79.32 o 5 6 1 13727.10 14158.32 444.48 o 7 6 1 12.95 12.67 93.85 o -6 7 1 2361.54 2413.80 198.67 o -5 7 1 6166.48 6109.80 292.51 o -4 7 1 5896.42 6322.99 248.74 o -3 7 1 6826.55 6691.71 229.07 o -2 7 1 20891.38 21371.44 664.96 o -1 7 1 15893.00 17486.82 562.67 o 0 7 1 755.34 745.13 45.21 o 1 7 1 15673.29 15665.73 859.00 o 2 7 1 20063.50 19304.84 611.64 o 3 7 1 6849.11 6742.67 232.77 o 4 7 1 6477.67 6532.82 215.29 o 5 7 1 6792.66 7091.07 279.42 o 6 7 1 1904.54 1959.37 162.57 o -6 8 1 4703.34 4946.97 489.94 o -5 8 1 4495.55 4447.11 198.49 o -4 8 1 11676.30 12552.93 414.31 o -3 8 1 4563.83 4770.10 227.70 o -2 8 1 11858.01 12302.82 461.79 o -1 8 1 14484.42 14716.60 556.92 o 0 8 1 728.31 637.07 40.69 o 1 8 1 13858.05 14847.26 820.99 o 2 8 1 11236.44 11079.45 634.75 o 3 8 1 5568.71 5224.36 275.19 o 4 8 1 11958.10 13223.88 539.13 o 5 8 1 3832.19 3731.94 201.44 o 6 8 1 4592.62 4985.87 546.06 o -5 9 1 4101.71 4542.61 334.94 o -4 9 1 6848.36 5898.81 551.57 o -3 9 1 5699.53 5807.88 255.97 o -2 9 1 10924.04 11510.54 467.14 o -1 9 1 9396.26 8902.46 431.74 o 1 9 1 11347.68 9298.67 593.23 o 2 9 1 11126.93 12187.93 533.65 o 3 9 1 5096.86 4894.24 294.84 o 4 9 1 5621.79 5259.32 343.38 o 5 9 1 4042.02 4772.63 307.39 o 6 9 1 6205.27 8794.73 878.64 o -4 10 1 1151.05 1255.86 117.55 o -3 10 1 13211.70 13588.30 649.32 o -2 10 1 4862.94 4848.60 392.01 o -1 10 1 438.85 418.32 66.92 o 1 10 1 331.79 258.22 78.55 o 2 10 1 4749.52 5042.82 236.15 o 3 10 1 14363.48 14362.00 637.99 o 4 10 1 858.99 711.53 95.87 o -4 11 1 2615.29 1452.74 275.76 o -3 11 1 6826.14 7338.58 328.74 o -2 11 1 8618.93 8705.67 438.33 o 2 11 1 8431.83 8733.04 445.37 o 3 11 1 6131.59 6712.88 380.49 o -3 12 1 2110.48 2051.33 509.56 o 2 12 1 4243.36 4698.11 528.64 o 3 12 1 1862.11 1538.68 164.60 o 2 0 2 9785.64 11781.11 389.20 o 3 0 2 47382.25 48213.18 6385.88 o 4 0 2 11.19 31.60 16.23 o 5 0 2 26118.86 26801.96 1008.21 o 6 0 2 3673.71 3684.26 197.06 o 7 0 2 264.61 309.43 73.90 o 8 0 2 318.91 328.07 135.56 o -8 1 2 7699.86 7289.33 716.83 o -7 1 2 13766.83 14068.52 640.22 o -6 1 2 8715.25 10085.93 466.64 o -5 1 2 3528.36 3237.57 172.54 o -4 1 2 961.22 926.16 69.21 o -3 1 2 3164.00 2498.79 204.56 o -2 1 2 6544.12 6396.40 240.56 o 2 1 2 7752.25 7630.02 238.04 o 3 1 2 2260.90 2192.33 96.10 o 4 1 2 1261.31 1237.06 55.56 o 5 1 2 4609.60 4231.61 180.04 o 6 1 2 7152.81 8559.84 930.60 o 7 1 2 11744.06 12604.88 1053.51 o -7 2 2 105.21 88.31 89.83 o -6 2 2 11040.76 9551.92 519.37 o -5 2 2 1605.90 1556.46 90.50 o -4 2 2 35413.11 28890.52 2176.22 o -3 2 2 2438.71 2235.76 128.63 o -1 2 2 1305.75 1429.09 97.43 o 1 2 2 1224.56 1392.47 83.47 o 2 2 2 40090.05 35020.34 2535.66 o 3 2 2 2470.79 2378.35 96.10 o 4 2 2 33796.21 31954.24 1278.83 o 5 2 2 1611.16 1551.20 87.77 o 6 2 2 12938.96 7555.11 799.62 o 7 2 2 109.08 118.06 101.78 o -7 3 2 11860.43 13141.05 752.02 o -6 3 2 13643.77 14229.78 548.68 o -5 3 2 1993.73 1895.75 121.04 o -4 3 2 4386.96 4311.74 185.48 o -3 3 2 352.34 307.05 53.15 o -2 3 2 18505.58 20395.16 1117.00 o 1 3 2 26561.92 33904.92 2548.72 o 2 3 2 21205.56 23767.37 1191.11 o 3 3 2 165.09 163.11 24.91 o 4 3 2 5191.09 5265.31 171.41 o 5 3 2 2638.69 2234.89 202.42 o 6 3 2 12079.34 12930.36 629.87 o 7 3 2 10996.45 11805.14 1098.16 o -7 4 2 2996.89 3294.69 284.25 o -6 4 2 110.46 44.96 51.50 o -5 4 2 21921.22 23468.39 900.50 o -4 4 2 1292.28 1312.53 123.03 o -2 4 2 951.00 980.53 71.88 o -1 4 2 18564.04 20377.89 849.67 o 0 4 2 3332.76 4683.04 402.56 o 1 4 2 17269.31 19296.83 1529.44 o 2 4 2 952.31 1004.19 56.37 o 3 4 2 38493.50 43583.29 2313.58 o 4 4 2 1269.74 1298.17 91.97 o 5 4 2 22724.46 24651.87 908.54 o 6 4 2 144.48 69.00 54.12 o 7 4 2 3509.61 3374.29 475.28 o -7 5 2 11890.65 13300.02 617.44 o -6 5 2 7112.81 8725.48 446.48 o -5 5 2 5979.16 6003.77 282.30 o -4 5 2 1923.44 1859.70 116.74 o -3 5 2 2575.26 2271.48 140.21 o -2 5 2 5603.08 5728.56 229.52 o -1 5 2 28954.86 23960.79 1764.22 o 0 5 2 46429.41 42727.86 3182.77 o 1 5 2 29468.07 22596.61 1536.21 o 2 5 2 5242.07 5617.53 348.08 o 3 5 2 2574.29 2316.94 136.01 o 4 5 2 2338.97 2315.31 142.91 o 5 5 2 6428.91 6768.72 359.60 o 6 5 2 7435.14 9242.60 674.98 o 7 5 2 11079.23 11412.89 601.00 o -7 6 2 102.58 21.96 85.77 o -6 6 2 8136.05 9099.19 391.19 o -5 6 2 1971.67 2201.23 164.32 o -4 6 2 26610.90 29803.63 1096.61 o -3 6 2 1819.95 2014.25 162.50 o -2 6 2 37444.38 37558.07 1469.14 o -1 6 2 862.41 845.84 59.13 o 0 6 2 7744.27 7801.48 334.83 o 1 6 2 751.78 770.90 61.87 o 2 6 2 32488.41 36433.55 1314.45 o 3 6 2 1929.73 1610.72 138.39 o 4 6 2 26853.47 29270.27 1095.04 o 5 6 2 1927.60 2144.93 138.86 o 6 6 2 7998.98 7925.86 435.96 o 7 6 2 163.29 245.11 174.18 o -6 7 2 9639.33 10955.87 514.55 o -5 7 2 2440.03 2286.14 152.69 o -4 7 2 783.15 683.64 93.77 o -3 7 2 217.24 203.25 43.53 o -2 7 2 12198.85 13246.17 730.67 o -1 7 2 22764.07 23609.33 860.95 o 0 7 2 21415.79 23765.92 836.96 o 1 7 2 24193.46 24756.54 1209.10 o 2 7 2 14178.46 13646.70 643.17 o 3 7 2 280.69 355.72 50.28 o 4 7 2 696.21 586.74 72.10 o 5 7 2 3117.76 2906.21 304.40 o 6 7 2 9152.25 9381.81 446.79 o -6 8 2 618.46 483.39 124.45 o -5 8 2 16022.43 18259.45 709.73 o -4 8 2 1671.15 1496.62 118.65 o -3 8 2 26360.90 28183.45 933.72 o -2 8 2 1430.56 1306.72 106.30 o -1 8 2 10086.74 9686.69 570.32 o 0 8 2 643.30 609.12 58.91 o 1 8 2 11798.79 10916.22 733.28 o 2 8 2 1296.27 1159.42 124.00 o 3 8 2 26895.33 29537.99 963.61 o 4 8 2 1720.32 1764.32 174.91 o 5 8 2 15323.54 17221.74 810.58 o 6 8 2 669.87 618.38 127.78 o -5 9 2 4002.06 4041.11 231.84 o -4 9 2 130.31 120.50 72.08 o -3 9 2 2182.48 2134.31 160.17 o -2 9 2 4056.35 4229.50 241.12 o -1 9 2 14078.28 14104.27 1040.95 o 1 9 2 11827.38 12565.23 715.73 o 2 9 2 4993.49 5015.35 398.02 o 3 9 2 2457.36 2525.83 203.91 o 4 9 2 180.74 139.76 91.10 o 5 9 2 4124.85 4546.04 301.19 o -4 10 2 20621.30 18979.93 1558.91 o -3 10 2 778.89 904.63 151.95 o -2 10 2 18159.30 21758.40 1118.72 o -1 10 2 2759.12 2398.03 209.88 o 1 10 2 2551.23 2426.55 205.67 o 2 10 2 20733.01 21709.15 1143.18 o 3 10 2 878.97 909.32 133.76 o 4 10 2 18643.82 20430.93 1081.54 o -3 11 2 650.00 963.24 160.09 o -2 11 2 5650.63 5899.49 378.96 o 2 11 2 5318.94 5334.03 524.61 o 3 11 2 405.54 397.37 118.15 o -3 12 2 15368.60 17747.95 1358.34 o 2 12 2 148.68 163.23 109.66 o 3 12 2 15844.24 14862.34 1434.14 o 3 0 3 17894.77 17557.89 657.12 o 4 0 3 28057.48 31430.39 1125.02 o 5 0 3 18895.64 19232.41 741.35 o 6 0 3 8279.83 9526.41 604.07 o 7 0 3 6374.07 6534.24 317.00 o 8 0 3 2753.16 2818.91 300.19 o -7 1 3 2675.17 3026.34 222.98 o -6 1 3 3973.38 3628.34 284.56 o -5 1 3 3085.23 2950.17 122.85 o -4 1 3 15380.08 15940.10 768.37 o -3 1 3 27832.09 32915.81 1081.87 o -2 1 3 29507.73 36614.77 1858.18 o 3 1 3 27773.12 32874.97 1626.59 o 4 1 3 17178.53 19472.82 760.19 o 6 1 3 4467.91 3773.02 222.04 o 7 1 3 3067.58 3357.79 224.05 o -7 2 3 31.09 48.70 90.03 o -6 2 3 14723.88 15156.91 870.69 o -5 2 3 8628.44 7564.86 274.81 o -4 2 3 4004.97 3877.25 279.53 o -3 2 3 33652.10 37162.90 3002.83 o -2 2 3 34826.30 42672.62 3132.48 o 2 2 3 32923.30 42777.04 2098.44 o 3 2 3 33163.71 42435.98 1678.98 o 4 2 3 4757.87 4591.68 171.32 o 5 2 3 7947.77 6833.32 318.81 o 7 2 3 66.93 53.17 95.99 o -7 3 3 8465.06 8947.96 673.10 o -6 3 3 4894.73 4476.04 363.17 o -5 3 3 6621.87 6648.64 323.60 o -4 3 3 15637.67 15129.64 847.43 o -3 3 3 11735.45 12656.36 735.06 o -2 3 3 8711.77 8394.04 392.95 o 2 3 3 8816.36 9068.17 393.23 o 3 3 3 12743.20 14333.34 515.39 o 4 3 3 16115.38 16158.12 609.45 o 5 3 3 6000.27 6060.32 315.35 o 6 3 3 4390.18 3628.91 266.23 o 7 3 3 8543.00 10816.47 739.75 o -7 4 3 12162.04 12341.54 993.60 o -6 4 3 2488.91 2239.60 148.25 o -5 4 3 8702.14 8808.33 382.48 o -4 4 3 12807.83 12359.80 535.87 o -3 4 3 3466.46 3644.62 196.41 o -2 4 3 9156.08 9904.88 431.04 o 2 4 3 8425.26 9193.67 363.63 o 3 4 3 3324.89 3612.77 250.09 o 4 4 3 11690.65 10905.52 517.96 o 5 4 3 10206.04 9918.61 441.69 o 6 4 3 3029.56 2820.71 235.38 o 7 4 3 11603.50 11013.37 731.09 o -7 5 3 1499.55 1101.79 167.11 o -6 5 3 6415.33 6342.73 441.18 o -5 5 3 15653.12 17158.86 655.96 o -4 5 3 9514.71 9523.48 463.56 o -3 5 3 8133.11 8075.08 400.93 o -2 5 3 14440.75 14017.80 615.68 o -1 5 3 12017.39 14205.78 1072.00 o 1 5 3 12455.37 13396.55 707.79 o 2 5 3 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