data_2105886 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 7.3491 _cell_length_b 11.8950 _cell_length_c 11.9500 _exptl_crystal_F_000 832.00 _reflns_d_resolution_high 0.7156 _[local]_cod_data_source_file xk5015cmpd_2_16.4_kbarsup14.hkl _[local]_cod_data_source_block cmpd_2_16.4_kbar _shelx_title ' S3PTC2_3 IN P 21 21 21 , P = 16.4 KBAR' _shelx_refln_list_code 4 _shelx_f_calc_maximum 216.02 _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 2 0 0 8993.91 8760.31 380.19 o 4 0 0 118.93 108.30 17.50 o 6 0 0 20289.60 20579.88 1785.51 o 1 1 0 12583.62 12786.41 714.45 o 2 1 0 19984.10 18628.20 797.44 o 3 1 0 9986.66 10087.25 389.69 o 4 1 0 17199.14 17573.25 668.84 o 5 1 0 19780.35 18011.86 784.90 o 6 1 0 7310.91 6949.94 496.88 o 7 1 0 768.59 747.52 198.87 o 0 2 0 1112.75 1034.24 46.44 o 2 2 0 9955.15 9835.00 334.56 o 3 2 0 726.99 802.46 52.51 o 4 2 0 1676.36 1765.18 92.36 o 5 2 0 2966.17 3338.77 172.18 o 6 2 0 7.39 40.51 27.72 o 7 2 0 16679.65 16374.98 1894.12 o 8 2 0 384.07 557.17 188.19 o 1 3 0 37485.39 34789.86 3635.72 o 2 3 0 9356.62 9014.96 415.15 o 3 3 0 13019.84 12534.06 806.90 o 4 3 0 23442.38 22813.69 917.12 o 5 3 0 16107.94 17316.31 1691.58 o 6 3 0 5504.03 4874.69 375.95 o 7 3 0 177.72 193.90 98.95 o 8 3 0 429.07 248.41 123.89 o 1 4 0 5891.92 5679.91 243.71 o 2 4 0 19488.34 21049.33 935.41 o 3 4 0 2903.41 2676.80 139.81 o 4 4 0 8.93 32.97 13.60 o 5 4 0 57.56 70.85 34.36 o 6 4 0 7252.78 7438.63 601.42 o 7 4 0 988.37 1031.26 252.12 o 8 4 0 9799.00 8993.55 1183.35 o 1 5 0 382.30 350.56 27.03 o 2 5 0 18991.66 19962.18 806.88 o 3 5 0 20871.02 22307.43 914.63 o 4 5 0 20790.48 22167.40 1200.67 o 5 5 0 10991.52 10650.83 886.69 o 6 5 0 2135.95 2358.54 232.88 o 7 5 0 734.50 742.44 212.78 o 8 5 0 11.26 -14.37 30.17 o 0 6 0 1950.41 2336.15 241.50 o 1 6 0 20920.08 21505.77 919.37 o 2 6 0 303.96 279.50 35.26 o 3 6 0 2243.31 2178.61 148.95 o 4 6 0 73.32 77.60 24.32 o 5 6 0 658.68 560.44 136.21 o 6 6 0 744.10 804.52 147.47 o 7 6 0 8701.30 7863.18 1043.97 o 1 7 0 3643.88 3671.32 190.20 o 2 7 0 22366.34 20845.48 988.43 o 3 7 0 15531.37 15540.15 1288.50 o 4 7 0 7026.17 7998.60 601.87 o 5 7 0 3505.49 3657.56 448.25 o 6 7 0 7485.27 6723.80 634.44 o 7 7 0 957.29 992.63 261.80 o 0 8 0 25427.62 26475.60 2469.61 o 1 8 0 806.22 776.02 71.06 o 2 8 0 13611.06 13092.35 590.44 o 3 8 0 2199.86 2250.32 328.21 o 4 8 0 11.91 15.26 28.95 o 5 8 0 2479.22 2666.00 280.59 o 6 8 0 6654.41 5761.04 570.02 o 7 8 0 8.78 -40.52 49.85 o 1 9 0 4100.32 3617.80 240.39 o 2 9 0 10467.48 9710.28 970.86 o 3 9 0 5858.34 6998.50 712.58 o 4 9 0 4135.01 4338.71 510.37 o 5 9 0 4951.11 5021.23 452.25 o 6 9 0 4416.44 4732.47 494.34 o 7 9 0 487.99 610.00 152.55 o 0 10 0 107.05 90.83 37.84 o 1 10 0 26117.73 28008.93 1801.51 o 2 10 0 686.82 804.61 152.26 o 3 10 0 1939.20 2123.40 373.71 o 4 10 0 485.07 447.07 106.00 o 5 10 0 1925.24 1928.36 263.75 o 6 10 0 106.97 164.95 99.60 o 7 10 0 11595.35 12682.56 1653.22 o 1 11 0 600.97 539.87 81.78 o 2 11 0 5238.44 4760.24 1175.33 o 3 11 0 7340.47 6394.49 586.30 o 4 11 0 3996.88 3558.60 778.13 o 5 11 0 2841.47 2703.69 515.66 o 6 11 0 2120.84 2102.26 419.91 o 7 11 0 707.03 716.77 256.62 o 0 12 0 14096.87 14901.04 1746.19 o 1 12 0 99.27 116.17 49.24 o 2 12 0 12071.53 9139.54 941.29 o 3 12 0 87.70 102.43 49.37 o 4 12 0 212.07 184.87 66.92 o 5 12 0 27.62 5.64 18.20 o 7 12 0 30.30 -31.39 52.30 o 1 13 0 1154.72 925.69 229.87 o 2 13 0 4047.70 3609.53 1195.53 o 3 13 0 1863.60 1505.43 442.93 o 4 13 0 6453.94 6970.09 955.96 o 5 13 0 2034.97 2155.09 427.21 o 6 13 0 1193.22 1795.01 417.10 o 2 14 0 130.83 91.22 72.73 o 3 14 0 2124.71 2444.38 453.87 o 2 0 1 4388.69 4810.13 390.21 o 3 0 1 80.35 76.58 18.31 o 4 0 1 23244.68 22813.53 1121.99 o 5 0 1 1217.85 1328.19 111.14 o 6 0 1 613.35 683.67 86.08 o 7 0 1 5443.59 5243.77 413.57 o -7 1 1 3608.74 2657.25 441.33 o -6 1 1 5392.12 5932.67 440.35 o -5 1 1 16437.48 17879.68 699.93 o -4 1 1 18526.63 17778.18 1621.46 o -3 1 1 10527.91 11302.06 893.02 o -2 1 1 6034.91 6135.78 493.20 o 2 1 1 7595.97 6730.91 564.76 o 3 1 1 10003.80 10032.88 595.98 o 4 1 1 20090.21 19769.69 947.32 o 5 1 1 18400.33 18199.94 1132.59 o 6 1 1 4674.52 5309.03 347.11 o 7 1 1 4033.72 4383.69 445.98 o -8 2 1 4691.57 4213.41 655.69 o -7 2 1 1322.76 1305.15 282.72 o -6 2 1 3863.50 3956.90 410.23 o -5 2 1 15862.42 16816.41 922.72 o -4 2 1 2030.20 2092.49 146.20 o -3 2 1 20952.72 19410.07 1512.12 o -2 2 1 18251.90 16515.33 1331.80 o -1 2 1 6928.39 6176.15 514.55 o 1 2 1 6312.32 5655.68 628.06 o 2 2 1 15201.61 13249.03 532.57 o 3 2 1 20708.86 20314.07 891.06 o 4 2 1 2200.97 2317.50 134.46 o 5 2 1 15246.61 16033.67 809.52 o 6 2 1 3621.65 3773.69 323.48 o 7 2 1 1691.72 1737.31 236.09 o 8 2 1 4472.83 4531.23 695.89 o -8 3 1 2625.26 2343.78 445.39 o -7 3 1 1114.88 1165.11 269.54 o -6 3 1 5108.43 5192.22 511.61 o -5 3 1 9540.60 9578.10 549.22 o -4 3 1 10033.87 9200.11 590.16 o -3 3 1 23700.38 25886.63 1576.41 o -2 3 1 29445.55 28491.04 1543.51 o -1 3 1 15337.28 14988.25 795.81 o 0 3 1 16879.38 15859.28 834.65 o 1 3 1 21824.23 19840.51 949.59 o 2 3 1 27103.16 26334.89 1602.97 o 3 3 1 23338.83 24446.08 1309.65 o 4 3 1 10839.93 10943.12 468.47 o 5 3 1 8895.89 9031.64 528.58 o 6 3 1 5220.39 5487.69 416.30 o 7 3 1 660.43 666.43 135.08 o 8 3 1 2560.24 2055.64 410.97 o -8 4 1 16.69 23.37 38.24 o -7 4 1 3653.84 3833.44 597.19 o -6 4 1 2539.17 2650.60 317.53 o -5 4 1 6617.19 6512.78 463.30 o -4 4 1 29399.47 28947.30 2341.73 o -3 4 1 5490.00 5118.34 312.92 o -2 4 1 16023.53 16708.07 897.38 o -1 4 1 32063.83 33492.05 1385.36 o 0 4 1 59.90 69.10 13.70 o 1 4 1 26709.56 29062.10 1328.93 o 2 4 1 15433.15 15416.93 674.40 o 3 4 1 6197.08 5829.07 363.22 o 4 4 1 27649.07 28062.44 1513.70 o 5 4 1 7275.42 7732.55 437.87 o 6 4 1 3642.38 3756.44 279.24 o 7 4 1 3207.61 3577.67 394.40 o 8 4 1 31.67 85.35 73.26 o -8 5 1 1838.73 1512.08 349.73 o -7 5 1 3517.04 3185.83 532.28 o -6 5 1 2069.05 2074.71 274.97 o -5 5 1 3980.70 3899.10 277.88 o -4 5 1 14006.58 14137.19 921.05 o -3 5 1 15012.22 15115.16 746.13 o -2 5 1 3095.40 3462.47 190.37 o -1 5 1 8028.88 8276.15 351.32 o 0 5 1 10015.94 10434.46 432.33 o 1 5 1 7289.88 7340.26 309.45 o 2 5 1 3028.15 3154.51 169.33 o 3 5 1 15478.30 15109.83 611.24 o 4 5 1 15349.73 15917.43 1029.43 o 5 5 1 4114.11 4232.10 297.42 o 6 5 1 1798.95 2010.39 184.42 o 7 5 1 3281.70 3770.58 416.16 o 8 5 1 2015.49 1890.14 397.77 o -7 6 1 348.72 292.81 134.00 o -6 6 1 5236.18 4579.33 672.93 o -5 6 1 10020.50 10235.29 615.18 o -4 6 1 377.30 341.50 67.38 o -3 6 1 39905.13 41797.45 2170.14 o -2 6 1 19367.86 19325.77 314.16 o -1 6 1 3212.78 3432.16 166.10 o 0 6 1 13357.90 12970.89 535.05 o 1 6 1 3750.57 4048.72 209.98 o 2 6 1 18858.36 19783.04 869.14 o 3 6 1 37189.09 39168.16 1860.58 o 4 6 1 356.67 340.21 66.28 o 5 6 1 11136.33 12428.83 727.98 o 6 6 1 5109.65 4924.32 329.19 o 7 6 1 382.88 321.49 136.97 o -7 7 1 3154.57 2498.10 467.76 o -6 7 1 1708.73 1705.94 349.45 o -5 7 1 4509.35 4296.81 353.08 o -4 7 1 5450.24 5522.04 427.45 o -3 7 1 6738.33 7019.12 378.80 o -2 7 1 18217.13 19332.30 872.14 o -1 7 1 13837.89 13477.70 553.49 o 0 7 1 722.83 756.30 58.45 o 1 7 1 14048.92 14391.92 647.50 o 2 7 1 17315.68 17800.27 802.65 o 3 7 1 6673.91 7045.09 386.13 o 4 7 1 6308.45 6171.85 398.44 o 5 7 1 4798.35 4988.91 396.91 o 6 7 1 1119.39 1204.65 132.95 o 7 7 1 3117.60 2975.17 514.28 o -5 8 1 2028.67 2109.77 219.58 o -4 8 1 10229.13 9708.79 786.28 o -3 8 1 4764.64 4719.00 286.26 o -2 8 1 9369.37 9277.53 591.13 o -1 8 1 13631.66 12694.69 651.51 o 0 8 1 807.56 741.25 65.90 o 1 8 1 12825.35 12405.72 571.07 o 2 8 1 8789.87 9190.17 451.48 o 3 8 1 6115.25 6475.92 406.26 o 4 8 1 10137.18 10116.78 704.00 o 5 8 1 1741.70 1663.68 188.09 o 6 8 1 4080.76 4241.92 347.36 o 7 8 1 5016.96 4963.49 550.42 o -5 9 1 2655.04 2475.74 304.51 o -4 9 1 4410.61 4434.02 364.37 o -3 9 1 5137.24 5320.74 454.02 o -2 9 1 8569.73 9315.03 557.94 o -1 9 1 7775.05 8016.77 503.50 o 0 9 1 8894.63 8365.67 434.15 o 1 9 1 9446.77 10092.22 605.07 o 2 9 1 8657.80 8944.54 536.28 o 3 9 1 4599.68 4711.16 320.67 o 4 9 1 3559.92 3563.90 286.74 o 5 9 1 2667.51 2781.17 298.98 o 6 9 1 3665.00 3570.97 308.81 o 7 9 1 1832.85 1853.27 291.72 o -4 10 1 537.51 388.03 100.45 o -3 10 1 9828.96 9281.88 923.18 o -2 10 1 4321.36 3967.83 279.15 o -1 10 1 218.22 245.12 57.10 o 0 10 1 9674.98 10512.33 613.25 o 1 10 1 172.81 161.82 38.81 o 2 10 1 4131.55 4415.03 385.34 o 3 10 1 10521.55 9164.70 856.94 o 4 10 1 486.69 345.95 86.33 o 5 10 1 2429.44 2307.02 266.49 o 6 10 1 4302.97 4274.23 452.47 o 7 10 1 507.68 382.78 132.25 o -4 11 1 1447.62 1847.46 359.36 o -3 11 1 4512.81 4029.17 590.19 o -2 11 1 7595.34 6340.17 862.45 o -1 11 1 8145.94 8287.74 647.97 o 0 11 1 3367.26 4061.61 368.82 o 1 11 1 8525.52 10070.25 957.29 o 2 11 1 7448.30 6809.56 938.61 o 3 11 1 3988.83 3787.30 514.13 o 4 11 1 1982.87 2091.46 273.37 o 5 11 1 1444.49 1592.67 299.03 o 6 11 1 2935.72 2899.60 376.31 o 7 11 1 3800.41 3433.85 442.93 o -2 12 1 2007.35 1761.44 524.11 o -1 12 1 4657.86 3925.48 860.19 o 0 12 1 821.05 778.31 182.56 o 2 12 1 2901.98 2477.25 496.97 o 3 12 1 1502.47 1373.36 421.50 o 4 12 1 3042.03 2009.01 418.78 o 5 12 1 1032.64 1109.42 279.60 o 6 12 1 2145.87 2160.48 313.18 o 7 12 1 1923.17 1763.10 295.43 o -1 13 1 4703.37 4222.00 1621.04 o 0 13 1 3241.87 2725.39 894.40 o 1 13 1 4576.78 4948.07 720.37 o 2 13 1 3145.98 2992.76 923.02 o 3 13 1 2553.68 2376.89 717.89 o 4 13 1 1821.39 1948.83 391.12 o 5 13 1 3195.11 3070.88 386.89 o 6 13 1 958.91 888.14 280.27 o 0 14 1 3177.94 3366.98 562.25 o 1 14 1 1182.93 1349.48 311.03 o 2 14 1 2750.89 2905.51 506.79 o 3 14 1 3827.09 15.61 1980.27 o 5 14 1 2650.98 2902.91 553.05 o 1 15 1 1572.52 1658.42 363.73 o 2 15 1 1261.52 1190.89 298.27 o 2 0 2 8694.61 9996.96 1127.16 o 4 0 2 20.15 26.59 8.99 o 5 0 2 27378.51 25131.11 1927.36 o 6 0 2 4814.66 4662.67 364.88 o 7 0 2 932.39 879.65 211.33 o -6 1 2 6053.07 5555.20 423.78 o -5 1 2 1453.90 1491.14 186.15 o -4 1 2 890.14 944.66 115.67 o 3 1 2 2978.56 2887.47 389.49 o 4 1 2 1069.11 1072.50 98.84 o 5 1 2 1960.89 2058.44 166.90 o 6 1 2 4856.42 4832.58 325.99 o 7 1 2 8366.62 8791.81 1094.61 o 8 1 2 6421.69 5040.88 727.26 o -7 2 2 66.87 11.80 24.51 o -6 2 2 11615.13 10782.99 1248.13 o -5 2 2 1093.67 1123.05 172.71 o -4 2 2 33366.34 36760.39 2733.93 o -3 2 2 2447.76 2333.88 316.22 o -1 2 2 1142.47 1178.37 193.20 o 2 2 2 33884.79 36077.80 3792.64 o 3 2 2 2495.15 2246.77 223.31 o 4 2 2 33035.18 30916.83 2059.38 o 5 2 2 1099.77 1148.40 118.25 o 6 2 2 13224.44 12757.73 656.81 o 7 2 2 57.54 103.08 48.53 o 8 2 2 659.43 551.34 180.92 o -7 3 2 8771.44 7955.04 1199.56 o -5 3 2 1078.09 1099.60 140.70 o -4 3 2 3467.11 3728.65 478.77 o -3 3 2 786.90 927.80 83.84 o -1 3 2 28715.25 20502.72 2193.95 o 1 3 2 25251.64 23999.85 1809.39 o 2 3 2 22416.32 21546.71 1643.88 o 3 3 2 641.49 625.10 61.56 o 4 3 2 3758.62 3586.87 254.08 o 5 3 2 1770.55 1961.30 170.31 o 6 3 2 8211.06 8248.83 515.04 o 7 3 2 7789.44 8401.04 759.56 o 8 3 2 5313.23 5212.36 541.00 o -7 4 2 2398.09 2631.97 493.92 o -6 4 2 56.90 76.93 64.73 o -5 4 2 22904.93 24803.59 1910.82 o -4 4 2 1317.13 1360.86 174.66 o -3 4 2 31966.88 32162.38 1685.91 o -2 4 2 760.65 681.47 96.90 o -1 4 2 15883.11 15042.15 1176.10 o 0 4 2 3649.36 3631.52 566.50 o 1 4 2 14650.05 13419.57 657.92 o 2 4 2 743.86 722.43 91.92 o 3 4 2 32965.01 32303.71 1555.46 o 4 4 2 1308.19 1281.68 125.86 o 5 4 2 23814.63 23857.86 1319.03 o 6 4 2 74.97 59.07 26.03 o 7 4 2 3368.56 3848.32 421.27 o 8 4 2 43.92 35.28 32.64 o -7 5 2 7931.64 9230.11 1239.81 o -6 5 2 4844.46 5453.37 729.51 o -5 5 2 3300.85 3296.84 473.62 o -4 5 2 1348.56 1473.29 181.90 o -3 5 2 3748.58 3589.80 271.10 o -2 5 2 6074.08 6539.49 448.01 o -1 5 2 28215.32 28839.54 3093.84 o 0 5 2 46666.73 44832.00 4757.40 o 1 5 2 29476.84 26851.82 1223.42 o 2 5 2 5506.88 5074.80 420.31 o 3 5 2 3745.41 3717.41 223.74 o 4 5 2 1505.80 1619.61 148.83 o 5 5 2 3719.19 3732.47 315.07 o 6 5 2 5077.88 5573.35 437.71 o 7 5 2 7038.58 7134.41 1534.83 o 8 5 2 4960.69 5055.82 540.55 o -7 6 2 25.29 6.69 22.17 o -6 6 2 9230.47 8440.68 1893.84 o -5 6 2 1809.12 1739.16 232.55 o -4 6 2 24110.86 25330.94 2240.78 o -3 6 2 962.26 1018.80 97.36 o -2 6 2 30892.08 31876.22 1319.15 o -1 6 2 805.65 757.67 84.75 o 0 6 2 6777.08 7082.95 414.84 o 1 6 2 651.82 591.48 57.25 o 2 6 2 26152.39 27236.46 1451.79 o 3 6 2 1086.32 1088.45 105.43 o 4 6 2 24343.18 25193.64 1372.56 o 5 6 2 1758.23 1717.60 165.06 o 6 6 2 9175.45 9070.55 574.63 o 7 6 2 57.46 45.99 36.66 o -6 7 2 5630.96 5943.80 597.20 o -5 7 2 930.80 1161.34 251.62 o -4 7 2 340.99 389.51 75.66 o -3 7 2 435.97 665.80 78.53 o -2 7 2 11656.65 12334.41 702.92 o -1 7 2 20859.94 21332.22 1158.16 o 0 7 2 19371.39 19291.24 927.92 o 1 7 2 21812.75 21226.39 1009.55 o 2 7 2 13679.38 13354.15 766.16 o 3 7 2 590.15 870.95 114.16 o 4 7 2 319.15 319.20 59.58 o 5 7 2 1294.63 1520.93 155.00 o 6 7 2 5350.56 5210.11 484.73 o 7 7 2 6910.96 6261.65 690.73 o -6 8 2 367.67 358.90 144.44 o -5 8 2 14908.23 16222.73 1355.33 o -4 8 2 904.71 1003.74 161.99 o -3 8 2 20352.49 21595.84 1064.86 o -2 8 2 1120.67 1251.89 122.79 o -1 8 2 8046.40 8296.47 492.10 o 0 8 2 358.69 364.92 53.90 o 1 8 2 9691.18 9569.95 560.36 o 2 8 2 983.30 1072.13 109.63 o 3 8 2 20281.15 21570.64 1369.49 o 4 8 2 965.85 1066.34 122.40 o 5 8 2 14124.22 15203.05 889.59 o 6 8 2 405.51 369.07 74.91 o 7 8 2 989.94 1034.93 195.28 o -6 9 2 2947.42 2778.46 496.45 o -5 9 2 1866.16 1790.17 263.29 o -4 9 2 181.29 168.89 53.24 o -3 9 2 2571.89 2661.47 254.76 o -2 9 2 3672.33 4101.25 338.16 o -1 9 2 12296.14 13378.07 895.97 o 0 9 2 21428.56 19829.36 1003.91 o 1 9 2 10073.52 10460.53 610.95 o 2 9 2 4804.07 5102.63 335.65 o 3 9 2 2879.31 2946.86 266.77 o 4 9 2 231.84 240.76 54.65 o 5 9 2 2096.23 2158.57 202.46 o 6 9 2 3060.78 3190.65 256.37 o 7 9 2 2793.46 2329.02 456.90 o -5 10 2 4.04 63.00 60.01 o -4 10 2 15512.42 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