data_2105915 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 6.8730 _cell_length_b 11.0291 _cell_length_c 11.8479 _exptl_crystal_F_000 976.00 _reflns_d_resolution_high 0.7040 _cod_data_source_file xk5015cmpd_4_88.8_kbarsup43.hkl _cod_data_source_block cmpd_4_88.8_kbar #BEGIN Tags that were not found in dictionaries: _shelx_title ' s3ptbr8 in P2(1)2(1)2(1) pressure = 88.8' _shelx_refln_list_code 4 _shelx_f_calc_maximum 247.27 _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 4 0 0 11275.84 10855.25 350.23 o 6 0 0 16067.69 16050.74 603.81 o 8 0 0 4576.83 4870.13 436.86 o 2 1 0 9930.69 9547.97 178.47 o 3 1 0 14714.80 14874.29 274.91 o 4 1 0 36815.31 35540.70 640.55 o 5 1 0 2685.93 2522.72 111.18 o 6 1 0 4923.03 4803.03 190.15 o 7 1 0 12914.43 12863.25 382.02 o 8 1 0 5887.47 5612.44 299.65 o 9 1 0 5331.92 4788.65 327.14 o 2 2 0 21409.41 22057.30 412.64 o 3 2 0 12569.09 12795.41 247.12 o 4 2 0 7886.61 7610.00 177.79 o 5 2 0 22513.18 22196.54 467.82 o 6 2 0 3491.22 3277.11 153.82 o 7 2 0 8311.70 8473.48 291.68 o 8 2 0 1983.61 1848.16 168.51 o 9 2 0 344.26 479.42 119.05 o 1 3 0 49685.95 49421.03 779.41 o 2 3 0 24389.94 25275.88 407.69 o 3 3 0 20418.18 21184.63 383.39 o 4 3 0 10147.29 10199.57 223.85 o 5 3 0 221.91 272.03 39.86 o 6 3 0 103.92 136.38 43.41 o 7 3 0 1223.98 1421.43 116.74 o 8 3 0 19418.80 18994.07 675.21 o 9 3 0 7484.53 7197.04 423.72 o 0 4 0 36561.11 37975.75 1259.44 o 1 4 0 17062.78 16630.00 391.73 o 2 4 0 22198.94 22301.32 480.41 o 3 4 0 18279.38 18518.54 326.93 o 4 4 0 36169.24 36304.88 640.67 o 5 4 0 3251.92 3363.39 126.16 o 6 4 0 7478.33 7699.16 264.60 o 7 4 0 104.29 255.47 68.90 o 8 4 0 1186.87 1107.57 141.59 o 9 4 0 2457.94 2386.58 260.63 o 1 5 0 1564.68 1489.06 60.16 o 2 5 0 57326.98 57606.91 905.23 o 3 5 0 22219.03 22112.59 388.38 o 4 5 0 1406.61 1415.67 74.45 o 5 5 0 4104.95 4139.22 153.91 o 6 5 0 308.92 279.51 57.07 o 7 5 0 8146.70 8395.06 326.38 o 8 5 0 6467.34 5684.30 393.69 o 9 5 0 3287.74 3309.84 689.14 o 0 6 0 22254.34 22521.08 718.77 o 1 6 0 14490.86 13169.53 392.94 o 2 6 0 10309.91 9863.52 216.35 o 3 6 0 2626.82 2514.08 92.93 o 4 6 0 1730.31 1747.82 87.01 o 5 6 0 15874.45 16905.12 412.39 o 6 6 0 167.01 233.37 54.52 o 7 6 0 7777.56 7759.44 344.09 o 8 6 0 37.30 249.42 121.55 o 9 6 0 5803.81 6357.36 881.98 o 1 7 0 15172.02 15400.12 329.84 o 2 7 0 36473.45 36834.66 698.52 o 3 7 0 14261.21 14705.21 385.00 o 4 7 0 6038.25 6134.27 217.84 o 5 7 0 97.68 222.03 56.10 o 6 7 0 319.34 416.33 87.36 o 7 7 0 2452.68 2570.48 280.57 o 8 7 0 1860.06 2025.28 508.71 o 0 8 0 27849.95 29408.73 948.52 o 1 8 0 1206.43 1259.47 84.90 o 2 8 0 2400.34 2405.11 129.65 o 3 8 0 1637.17 1579.44 129.41 o 4 8 0 785.65 718.78 107.98 o 5 8 0 240.81 175.34 86.90 o 6 8 0 43171.76 41622.20 1612.07 o 1 9 0 15350.52 14848.01 429.54 o 2 9 0 16323.35 15827.52 452.57 o 3 9 0 9930.61 9631.54 437.43 o 4 9 0 2126.14 2112.56 217.34 o 5 9 0 188.92 295.44 104.68 o 6 9 0 2296.44 2898.69 449.87 o 0 10 0 5174.80 5334.04 346.59 o 1 10 0 20910.11 20197.01 605.23 o 2 10 0 1137.91 1152.95 102.61 o 3 10 0 199.20 107.37 83.73 o 4 10 0 812.44 944.39 155.31 o 5 10 0 19976.02 22013.17 1145.79 o 6 10 0 1392.13 1399.82 270.98 o 1 11 0 334.36 316.74 73.09 o 2 11 0 19125.14 19761.70 757.47 o 3 11 0 8713.81 8091.46 476.62 o 4 11 0 48.53 140.52 86.07 o 5 11 0 1306.42 1585.37 390.24 o 6 11 0 178.44 301.64 254.43 o 0 12 0 12030.28 12180.65 632.92 o 1 12 0 322.07 419.19 94.41 o 2 12 0 14437.74 13208.85 682.94 o 3 12 0 1753.86 1592.11 202.03 o 4 12 0 12856.03 12227.75 795.34 o 5 12 0 294.64 855.13 309.31 o 1 13 0 6981.66 6685.64 353.26 o 2 13 0 4344.95 3733.46 393.47 o 3 13 0 4068.66 3950.04 407.15 o 4 13 0 7717.95 7590.62 857.66 o 0 14 0 3260.93 3782.80 621.52 o 1 14 0 10316.01 9933.26 756.84 o 2 14 0 309.93 499.16 244.47 o 3 14 0 245.34 260.73 214.40 o 3 0 1 4819.13 4846.75 115.77 o 4 0 1 15877.04 14925.54 295.33 o 5 0 1 18005.01 16845.69 388.28 o 6 0 1 9732.29 9733.45 300.03 o 7 0 1 23.79 126.98 47.79 o 8 0 1 9610.19 9005.86 400.03 o 9 0 1 406.99 352.69 103.66 o -9 1 1 818.27 799.49 139.85 o -8 1 1 7851.87 7439.16 356.48 o -7 1 1 15242.14 15143.59 460.06 o -6 1 1 6259.16 6322.41 242.60 o -5 1 1 30925.01 29248.52 616.11 o -4 1 1 32684.65 30912.07 713.67 o -3 1 1 1150.65 967.92 58.20 o -2 1 1 2428.37 2527.13 89.13 o 2 1 1 1305.40 1287.36 52.77 o 3 1 1 1664.71 1385.85 69.48 o 4 1 1 29841.55 29481.22 441.62 o 5 1 1 30264.20 30192.97 641.18 o 6 1 1 6823.35 6466.27 228.78 o 7 1 1 15854.88 15534.92 532.83 o 8 1 1 7121.38 7106.65 346.57 o 9 1 1 970.59 730.76 136.95 o -9 2 1 5649.23 5209.84 348.45 o -8 2 1 453.99 460.93 94.49 o -7 2 1 7273.40 7061.77 278.36 o -6 2 1 4826.72 4853.13 208.04 o -5 2 1 5198.78 5472.12 182.35 o -4 2 1 18902.58 19765.36 456.72 o -3 2 1 30165.96 30615.61 686.68 o -2 2 1 3560.63 3480.65 139.88 o 2 2 1 4038.82 3901.73 98.57 o 3 2 1 32974.46 33231.34 621.46 o 4 2 1 15999.43 15918.41 327.73 o 5 2 1 4683.63 4347.45 147.42 o 6 2 1 4313.24 4135.38 177.06 o 7 2 1 7254.83 7126.94 280.22 o 8 2 1 322.27 407.38 90.57 o 9 2 1 5710.70 5294.25 405.66 o -9 3 1 3282.07 2930.78 273.07 o -8 3 1 2308.77 2241.21 188.35 o -7 3 1 4916.51 4978.39 225.72 o -6 3 1 12013.78 11922.71 375.01 o -5 3 1 13223.49 13078.39 315.08 o -4 3 1 8055.22 8344.03 238.74 o -3 3 1 43602.96 39383.66 2842.73 o -2 3 1 26783.65 26740.10 838.37 o -1 3 1 37835.54 38061.33 980.86 o 1 3 1 31735.26 32116.68 798.69 o 2 3 1 29497.54 29862.08 568.30 o 3 3 1 41342.74 42711.99 657.64 o 4 3 1 8212.14 8310.90 203.67 o 5 3 1 13240.00 12831.68 295.53 o 6 3 1 11683.16 11266.50 338.42 o 7 3 1 6317.95 6702.07 274.77 o 8 3 1 1690.90 1353.76 150.42 o 9 3 1 4035.98 4206.18 363.39 o -9 4 1 3008.19 2630.77 254.66 o -8 4 1 6887.93 6436.35 338.78 o -7 4 1 9468.22 9591.75 348.88 o -6 4 1 3483.93 3549.25 166.77 o -5 4 1 10714.01 10600.63 275.65 o -4 4 1 20448.68 21271.29 552.14 o -3 4 1 1494.59 1334.12 73.32 o -2 4 1 24487.93 24923.34 735.61 o -1 4 1 27594.76 26207.63 702.72 o 0 4 1 7589.22 7636.74 227.10 o 1 4 1 32281.32 31996.01 582.43 o 2 4 1 26219.04 27566.39 472.92 o 3 4 1 1530.05 1665.18 64.79 o 4 4 1 20399.94 20848.07 420.24 o 5 4 1 9659.54 9769.55 248.87 o 6 4 1 3970.33 4160.19 184.88 o 7 4 1 7120.17 7265.12 293.80 o 8 4 1 6960.67 7065.52 465.72 o 9 4 1 2326.06 1813.96 274.55 o -9 5 1 3706.66 2622.19 329.06 o -8 5 1 4802.97 4743.17 328.60 o -7 5 1 2168.23 2059.96 162.78 o -6 5 1 3834.53 4077.10 196.26 o -5 5 1 12736.87 13081.80 343.08 o -4 5 1 15362.42 16084.83 404.83 o -3 5 1 33591.58 33573.82 708.12 o -2 5 1 2423.66 2511.01 88.05 o -1 5 1 6156.23 5675.45 163.55 o 0 5 1 10296.85 10195.68 298.44 o 1 5 1 6260.80 6092.18 157.18 o 2 5 1 3351.96 3379.12 98.71 o 3 5 1 33170.71 33082.52 679.75 o 4 5 1 13950.37 14170.25 313.18 o 5 5 1 10764.96 10579.50 281.67 o 6 5 1 4643.27 4721.02 215.35 o 7 5 1 2630.96 2568.58 198.84 o 8 5 1 5259.61 4991.02 392.75 o 9 5 1 3885.62 4546.64 702.13 o -8 6 1 104.16 159.90 93.85 o -7 6 1 6787.14 6764.27 317.73 o -6 6 1 17950.56 17630.79 457.03 o -5 6 1 5226.95 5477.32 197.99 o -4 6 1 4603.87 4742.09 168.12 o -3 6 1 36723.95 36216.92 724.21 o -2 6 1 11577.31 11570.62 269.37 o -1 6 1 5526.68 5653.24 203.14 o 0 6 1 7558.99 7931.89 259.54 o 1 6 1 5313.42 5465.79 180.93 o 2 6 1 11510.17 11306.79 255.07 o 3 6 1 35993.81 35890.97 642.88 o 4 6 1 4906.82 4707.81 152.70 o 5 6 1 5356.79 5487.49 199.21 o 6 6 1 18765.98 18387.61 656.29 o 7 6 1 7158.75 7302.32 792.79 o 8 6 1 97.75 139.09 145.37 o 9 6 1 2976.21 3452.21 643.78 o -8 7 1 3018.63 2124.99 345.46 o -7 7 1 7359.65 7573.06 494.81 o -6 7 1 4191.81 4220.92 215.84 o -5 7 1 6343.90 6257.70 251.80 o -4 7 1 3981.17 4098.18 181.52 o -3 7 1 1387.26 1571.84 114.47 o -2 7 1 27191.80 27107.47 770.42 o -1 7 1 32417.21 32664.11 828.19 o 0 7 1 942.73 1008.86 81.78 o 1 7 1 31565.93 30699.58 515.93 o 2 7 1 28134.06 28461.98 681.69 o 3 7 1 1596.88 1591.32 84.49 o 4 7 1 3319.99 3358.70 162.41 o 5 7 1 5262.18 5290.58 245.85 o 6 7 1 4209.16 4520.82 301.04 o 7 7 1 7588.61 6073.44 2376.92 o 8 7 1 1720.17 1359.20 418.85 o -6 8 1 267.75 317.79 141.59 o -5 8 1 23098.35 24632.37 1027.39 o -4 8 1 4871.68 4743.24 326.24 o -3 8 1 6376.97 6696.00 314.38 o -2 8 1 16770.09 16535.31 534.99 o -1 8 1 4388.60 4415.21 215.11 o 0 8 1 120.06 170.32 44.20 o 1 8 1 4856.23 4816.47 229.95 o 2 8 1 16100.83 15613.49 577.99 o 3 8 1 5609.31 5520.52 234.02 o 4 8 1 4845.73 4767.85 248.52 o 5 8 1 25477.75 27125.48 956.64 o 6 8 1 96.87 321.58 155.92 o -6 9 1 7767.77 6922.22 571.69 o -5 9 1 5789.30 6342.67 419.66 o -4 9 1 5095.37 5449.55 364.51 o -3 9 1 416.57 582.63 114.51 o -2 9 1 15083.35 15401.68 479.69 o -1 9 1 25943.19 26535.53 728.77 o 0 9 1 9259.61 8893.17 298.84 o 1 9 1 23875.68 23942.48 618.36 o 2 9 1 14115.22 13651.70 406.51 o 3 9 1 608.87 578.59 85.28 o 4 9 1 5312.01 5748.24 378.80 o 5 9 1 5868.75 5996.04 408.63 o 6 9 1 7666.93 8854.51 947.32 o -6 10 1 10288.38 9185.18 1279.72 o -5 10 1 163.00 348.76 116.60 o -4 10 1 3550.67 3228.99 280.91 o -3 10 1 12606.15 12389.83 616.81 o -2 10 1 3885.92 4015.10 208.88 o -1 10 1 2110.41 2148.75 148.01 o 0 10 1 3918.17 3920.31 188.82 o 1 10 1 2317.32 2427.65 144.77 o 2 10 1 4403.79 4438.02 204.18 o 3 10 1 11593.75 11094.43 680.83 o 4 10 1 5252.24 5101.41 531.55 o 5 10 1 278.40 57.39 110.79 o 6 10 1 9507.46 9298.04 1001.42 o -6 11 1 3573.73 3345.75 819.63 o -5 11 1 2554.82 2456.23 330.12 o -4 11 1 4812.54 4858.85 362.73 o -3 11 1 12057.12 11586.74 964.40 o -2 11 1 4205.68 4427.29 287.56 o -1 11 1 9920.93 9665.65 372.80 o 0 11 1 7968.57 8266.72 335.78 o 1 11 1 8914.63 9158.65 359.16 o 2 11 1 4648.33 4499.67 258.45 o 3 11 1 12952.14 12090.61 622.35 o 4 11 1 4602.58 4442.48 347.85 o -6 12 1 2920.52 2375.15 523.31 o -5 12 1 3487.68 2984.54 371.56 o -4 12 1 2868.67 2453.87 323.97 o -3 12 1 659.07 390.80 223.01 o -2 12 1 6548.23 6379.72 393.14 o -1 12 1 5795.31 5924.26 315.63 o 0 12 1 3603.09 3645.66 217.78 o 1 12 1 6029.94 5798.73 283.93 o 2 12 1 5611.96 5138.03 290.65 o 3 12 1 520.30 382.65 209.45 o -5 13 1 6733.41 6232.56 811.94 o -4 13 1 2260.77 2079.16 305.17 o -3 13 1 7042.58 6469.28 1009.03 o -2 13 1 4689.42 4086.22 424.33 o -1 13 1 5341.02 5488.32 410.90 o 0 13 1 4056.10 4016.85 344.70 o 1 13 1 5570.90 5324.80 404.14 o -3 14 1 8028.57 7377.22 863.77 o -2 14 1 687.96 997.92 223.17 o -1 14 1 4454.49 4476.61 460.22 o 0 14 1 9849.21 9401.80 714.73 o 1 14 1 4717.36 4304.29 466.85 o -1 15 1 3860.79 3737.52 634.52 o 0 15 1 2473.29 2023.63 504.48 o 1 15 1 4504.59 4513.95 764.64 o 2 0 2 44118.63 46466.96 1886.22 o 3 0 2 56555.59 54702.07 1741.30 o 4 0 2 1175.08 1087.99 69.30 o 5 0 2 1090.73 1140.96 81.95 o 6 0 2 492.19 451.38 63.69 o 7 0 2 7135.90 6815.81 339.61 o 8 0 2 1242.55 1092.82 147.47 o 9 0 2 10543.38 11210.10 632.84 o -9 1 2 913.63 1080.86 186.30 o -8 1 2 515.31 370.37 101.45 o -7 1 2 5615.04 5971.40 253.22 o -6 1 2 8001.29 8128.02 289.58 o -5 1 2 20409.33 20105.96 568.25 o -4 1 2 9830.02 9792.52 307.34 o -3 1 2 3598.33 3436.93 153.07 o -2 1 2 3437.29 3283.42 152.42 o 2 1 2 3510.08 3616.45 347.86 o 3 1 2 2898.49 2450.55 180.96 o 4 1 2 9200.62 8747.86 254.10 o 5 1 2 16473.04 15994.86 435.52 o 6 1 2 7728.36 7793.97 281.76 o 7 1 2 6214.09 6097.10 257.41 o 8 1 2 421.48 465.84 106.30 o 9 1 2 930.74 1004.17 221.82 o -9 2 2 393.45 341.40 129.06 o -8 2 2 14125.37 13403.48 565.13 o -7 2 2 813.01 827.99 100.59 o -6 2 2 10337.48 9947.01 330.88 o -5 2 2 3406.90 3512.07 157.66 o -4 2 2 26057.86 25725.67 724.67 o -3 2 2 8140.70 8316.67 257.85 o -2 2 2 61140.60 62689.79 1571.48 o 3 2 2 7877.29 7584.70 349.80 o 4 2 2 30593.65 29855.70 703.56 o 5 2 2 3325.98 3182.61 131.47 o 6 2 2 12384.05 12249.29 385.10 o 7 2 2 665.75 606.49 88.83 o 8 2 2 13568.30 13222.86 644.84 o 9 2 2 349.66 314.35 158.02 o -9 3 2 1396.67 1286.62 206.89 o -8 3 2 2928.86 2877.48 216.93 o -7 3 2 3896.83 4046.49 222.75 o -6 3 2 11232.07 11685.74 404.10 o -5 3 2 10343.42 11034.77 336.94 o -4 3 2 14965.31 15631.34 525.67 o -3 3 2 3327.86 3509.94 146.10 o -2 3 2 14938.20 15427.38 443.61 o -1 3 2 21821.51 21633.94 758.55 o 0 3 2 47625.21 48354.70 1942.69 o 1 3 2 24691.32 26409.19 1548.92 o 2 3 2 13953.56 15309.13 688.76 o 3 3 2 3434.95 3478.83 188.71 o 4 3 2 13314.43 13202.22 275.22 o 5 3 2 9748.96 9980.14 319.01 o 6 3 2 11179.08 11032.47 361.38 o 7 3 2 3303.26 3296.26 199.02 o 8 3 2 2879.49 3117.99 290.33 o 9 3 2 944.72 1083.19 233.16 o -9 4 2 9085.67 8600.36 695.70 o -8 4 2 827.13 934.94 169.13 o -7 4 2 9594.52 9658.80 382.08 o -6 4 2 1940.65 1955.47 132.79 o -5 4 2 1705.13 1945.90 119.27 o -4 4 2 3324.09 3203.56 153.56 o -3 4 2 41568.43 43195.30 1036.85 o -2 4 2 7433.02 7515.32 283.31 o -1 4 2 25679.88 23254.41 720.41 o 0 4 2 12320.30 12361.73 484.03 o 1 4 2 28537.28 28227.49 977.10 o 2 4 2 6969.06 7598.61 512.66 o 3 4 2 41213.89 42470.87 1021.95 o 4 4 2 2977.48 2877.73 120.74 o 5 4 2 1557.72 1654.01 103.96 o 6 4 2 1608.32 1536.19 117.58 o 7 4 2 11806.77 12648.82 492.01 o 8 4 2 842.42 672.12 155.61 o 9 4 2 10067.27 10588.68 1109.19 o -9 5 2 711.43 854.21 341.27 o -8 5 2 880.01 910.14 169.71 o -7 5 2 3582.26 3273.97 226.24 o -6 5 2 8172.54 8596.46 390.93 o -5 5 2 15356.97 16480.64 574.12 o -4 5 2 24038.11 24614.40 659.98 o -3 5 2 530.37 547.25 50.73 o -2 5 2 6176.46 6593.29 353.47 o -1 5 2 22769.02 21160.16 998.53 o 0 5 2 47007.98 45325.99 1521.82 o 1 5 2 24541.91 25247.57 902.00 o 2 5 2 5219.57 5349.30 229.19 o 3 5 2 670.46 741.55 60.26 o 4 5 2 20932.26 21366.62 513.25 o 5 5 2 16014.06 15407.12 539.79 o 6 5 2 8512.91 9080.83 326.52 o 7 5 2 3323.16 3346.97 258.61 o 8 5 2 798.67 771.80 206.29 o 9 5 2 581.37 513.72 303.99 o -8 6 2 12945.20 11489.04 654.16 o -7 6 2 657.77 687.68 129.93 o -6 6 2 1848.77 1968.20 140.53 o -5 6 2 831.09 933.55 84.08 o -4 6 2 14037.56 14424.57 442.16 o -3 6 2 8159.82 8477.78 256.91 o -2 6 2 55733.64 57611.84 1403.63 o -1 6 2 289.44 238.34 29.30 o 0 6 2 29548.79 28944.34 898.34 o 1 6 2 628.12 589.16 44.57 o 2 6 2 60258.11 60564.39 1407.82 o 3 6 2 8601.56 8723.01 285.90 o 4 6 2 13854.58 14358.98 410.29 o 5 6 2 895.02 1000.23 86.90 o 6 6 2 1927.50 1972.19 184.67 o 7 6 2 674.83 765.37 156.86 o 8 6 2 11685.73 13414.95 1294.84 o -8 7 2 1240.71 949.13 340.12 o -7 7 2 6199.27 5685.73 516.88 o -6 7 2 10226.79 10582.75 496.89 o -5 7 2 10012.83 11522.59 548.60 o -4 7 2 6920.82 7575.61 355.36 o -3 7 2 2216.09 2262.79 158.95 o -2 7 2 8103.48 7573.85 391.44 o -1 7 2 28064.99 27903.95 795.62 o 0 7 2 18211.59 19450.91 660.36 o 1 7 2 25885.46 26378.34 850.63 o 2 7 2 6543.39 6720.33 273.65 o 3 7 2 2374.58 2291.84 142.08 o 4 7 2 6792.94 7262.01 348.35 o 5 7 2 9147.72 9887.28 449.25 o 6 7 2 12379.18 13317.77 2040.40 o 7 7 2 6751.37 8610.38 967.38 o -6 8 2 2170.39 1849.28 276.97 o -5 8 2 1095.37 1358.68 222.90 o -4 8 2 6430.09 6460.81 486.19 o -3 8 2 29513.45 31772.26 1380.19 o -2 8 2 2920.39 3077.45 200.61 o -1 8 2 13178.46 13361.69 456.07 o 0 8 2 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