data_2105914 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 6.8955 _cell_length_b 11.0721 _cell_length_c 11.8985 _exptl_crystal_F_000 976.00 _reflns_d_resolution_high 0.7027 _[local]_cod_data_source_file xk5015cmpd_4_82.6_kbarsup42.hkl _[local]_cod_data_source_block cmpd_4_82.6_kbar _shelx_title ' s3ptbr7 in P2(1)2(1)2(1) pressure 82.6' _shelx_refln_list_code 4 _shelx_f_calc_maximum 247.22 _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 4 0 0 10504.04 9594.36 479.32 o 6 0 0 17294.51 16551.48 624.60 o 8 0 0 4866.20 5013.02 467.88 o 2 1 0 10316.10 9904.74 146.70 o 3 1 0 14380.91 14462.39 213.30 o 4 1 0 36139.70 35980.82 422.63 o 5 1 0 3086.69 2845.41 165.73 o 6 1 0 4188.85 4078.69 219.57 o 7 1 0 12457.29 12450.91 418.12 o 8 1 0 6237.48 6130.87 399.34 o 9 1 0 5879.64 5173.94 443.44 o 2 2 0 21953.48 22372.51 383.82 o 3 2 0 12192.38 12415.27 210.85 o 4 2 0 8189.82 7869.06 192.15 o 5 2 0 22460.33 22087.09 403.86 o 6 2 0 3780.40 3713.87 211.79 o 7 2 0 8696.42 8813.44 357.57 o 8 2 0 2201.87 2045.58 232.26 o 9 2 0 213.26 171.01 77.75 o 1 3 0 49102.91 47111.75 887.47 o 2 3 0 22875.60 23374.08 329.98 o 3 3 0 20529.32 21039.97 410.27 o 4 3 0 11009.48 11311.77 241.41 o 5 3 0 321.60 356.63 49.23 o 6 3 0 136.41 185.33 45.87 o 7 3 0 1243.08 1335.75 150.81 o 8 3 0 19638.81 18444.75 715.68 o 9 3 0 7768.74 6954.64 525.99 o 0 4 0 38071.09 39969.90 848.68 o 1 4 0 17170.38 17066.19 246.34 o 2 4 0 22139.28 21900.45 340.29 o 3 4 0 17999.73 18257.64 317.41 o 4 4 0 36288.56 37585.04 460.78 o 5 4 0 3214.29 3220.14 156.52 o 6 4 0 7038.73 7218.04 306.40 o 7 4 0 124.45 188.09 58.54 o 8 4 0 1676.66 1504.97 204.98 o 9 4 0 2386.17 1849.15 422.67 o 1 5 0 1397.55 1330.13 63.99 o 2 5 0 55955.86 55913.54 700.18 o 3 5 0 22166.19 22315.28 440.49 o 4 5 0 1922.33 2051.78 116.89 o 5 5 0 4424.67 4482.18 200.97 o 6 5 0 228.03 151.78 67.15 o 7 5 0 7884.47 7732.86 378.82 o 8 5 0 6076.79 6054.26 428.55 o 9 5 0 3548.91 2344.51 374.47 o 0 6 0 22285.72 22192.32 557.04 o 1 6 0 14571.95 12800.73 387.84 o 2 6 0 10314.90 9853.73 206.08 o 3 6 0 2651.07 2542.55 116.66 o 4 6 0 1743.34 1833.75 115.92 o 5 6 0 15184.03 15956.57 396.49 o 6 6 0 168.58 139.35 41.06 o 7 6 0 8362.86 7834.05 490.49 o 8 6 0 72.82 399.98 148.30 o 9 6 0 5563.77 5423.99 1027.71 o 1 7 0 15063.13 13846.12 581.72 o 2 7 0 35573.76 34874.62 687.66 o 3 7 0 14482.01 15018.86 336.66 o 4 7 0 5920.54 5988.79 238.01 o 5 7 0 103.64 93.65 40.22 o 6 7 0 185.23 200.73 63.96 o 7 7 0 2208.01 2337.04 343.49 o 8 7 0 2163.80 2019.24 436.00 o 0 8 0 27448.92 28164.42 891.17 o 1 8 0 1070.01 1025.58 98.83 o 2 8 0 2366.69 2485.37 168.27 o 3 8 0 1952.75 2075.08 193.27 o 4 8 0 656.01 791.68 140.36 o 5 8 0 309.32 405.89 125.06 o 6 8 0 43204.90 44589.75 1777.49 o 1 9 0 14328.07 14338.37 425.75 o 2 9 0 16892.39 16161.38 556.45 o 3 9 0 9825.63 10088.83 452.84 o 4 9 0 1944.53 1961.93 270.27 o 5 9 0 117.35 183.86 86.39 o 6 9 0 1909.19 1913.96 381.75 o 0 10 0 4859.88 4905.27 399.62 o 1 10 0 20063.64 20172.02 534.96 o 2 10 0 948.20 880.34 113.19 o 3 10 0 271.72 199.11 99.51 o 4 10 0 764.45 788.48 178.74 o 5 10 0 19075.99 20723.06 1337.95 o 6 10 0 1569.84 1495.63 352.19 o 1 11 0 396.69 382.55 79.73 o 2 11 0 18275.48 18768.96 665.69 o 3 11 0 8667.74 8218.94 577.41 o 4 11 0 62.94 97.81 57.66 o 5 11 0 1189.38 768.77 216.23 o 6 11 0 154.65 234.98 201.62 o 0 12 0 10784.55 10779.05 659.81 o 1 12 0 341.90 437.53 94.13 o 2 12 0 14598.46 14253.10 671.11 o 3 12 0 1601.96 1456.55 250.41 o 4 12 0 12000.18 11597.71 889.67 o 5 12 0 215.84 246.78 196.36 o 1 13 0 6884.45 6732.99 427.26 o 2 13 0 4418.50 4599.52 462.14 o 3 13 0 3823.97 3733.65 497.20 o 4 13 0 7381.26 6659.65 979.03 o 0 14 0 2918.02 2297.56 580.33 o 1 14 0 9849.59 9583.31 1291.55 o 2 14 0 344.58 567.86 276.27 o 3 14 0 168.07 278.07 195.79 o 3 0 1 5198.17 5060.26 134.56 o 4 0 1 16593.08 15361.79 308.08 o 5 0 1 17623.46 15881.50 522.10 o 6 0 1 9757.28 9530.76 337.67 o 7 0 1 25.42 31.08 24.00 o 8 0 1 9546.20 9294.92 493.73 o 9 0 1 425.70 408.87 118.31 o -9 1 1 670.94 653.97 157.99 o -8 1 1 8031.66 7956.85 458.08 o -7 1 1 16029.69 16006.52 511.00 o -6 1 1 6313.54 6267.80 293.58 o -5 1 1 32221.07 30534.90 636.49 o -4 1 1 32722.21 31195.45 572.69 o -3 1 1 1054.93 854.61 64.94 o -2 1 1 2474.31 2507.48 104.30 o 2 1 1 1336.81 1341.28 73.29 o 3 1 1 1555.95 1309.15 91.45 o 4 1 1 29829.33 29167.42 409.36 o 5 1 1 31437.96 32045.33 583.87 o 6 1 1 6890.23 6666.88 283.55 o 7 1 1 16623.29 16311.39 564.47 o 8 1 1 7295.80 7239.46 438.96 o 9 1 1 854.20 812.33 170.30 o -9 2 1 5997.33 5793.59 473.90 o -8 2 1 498.41 468.88 110.30 o -7 2 1 7074.95 6839.11 337.43 o -6 2 1 4864.06 4772.45 258.59 o -5 2 1 4850.91 5020.11 191.59 o -4 2 1 18850.18 19283.59 415.48 o -3 2 1 30029.91 29718.57 522.73 o -2 2 1 3793.33 3743.26 132.65 o 2 2 1 4285.58 4216.29 105.02 o 3 2 1 32784.64 33542.88 394.53 o 4 2 1 15968.97 16178.37 294.90 o 5 2 1 4355.31 4275.47 178.05 o 6 2 1 4357.94 4417.13 233.24 o 7 2 1 7135.27 6794.05 337.22 o 8 2 1 346.05 452.34 107.95 o 9 2 1 6052.65 6155.95 567.04 o -9 3 1 3477.48 3356.77 369.06 o -8 3 1 2295.68 2074.53 267.68 o -7 3 1 4527.18 4834.64 289.15 o -6 3 1 12105.87 11554.19 410.44 o -5 3 1 13510.22 13526.11 326.12 o -4 3 1 8349.38 8364.11 258.46 o -3 3 1 43492.32 35199.25 2546.47 o -2 3 1 26653.02 24971.87 362.96 o -1 3 1 38614.76 36824.53 843.48 o 1 3 1 32458.75 32861.62 396.79 o 2 3 1 29374.60 31055.37 549.87 o 3 3 1 41280.12 41151.46 838.63 o 4 3 1 8535.05 8524.75 222.91 o 5 3 1 13590.00 13315.09 313.22 o 6 3 1 11757.51 11931.38 391.28 o 7 3 1 5955.89 6399.14 334.10 o 8 3 1 1685.89 1394.94 191.42 o 9 3 1 4269.45 3968.50 464.74 o -9 4 1 2690.66 2536.16 328.51 o -8 4 1 6802.90 6864.40 448.66 o -7 4 1 9347.75 9460.07 445.30 o -6 4 1 3550.85 3863.92 224.11 o -5 4 1 11135.53 11345.71 310.05 o -4 4 1 21022.11 22101.37 490.69 o -3 4 1 1306.90 1209.38 69.60 o -2 4 1 24499.44 24054.42 324.53 o -1 4 1 27277.62 25487.04 702.58 o 0 4 1 7464.11 7563.24 219.48 o 1 4 1 31976.33 31987.00 344.68 o 2 4 1 26211.55 26831.64 332.24 o 3 4 1 1364.87 1470.88 77.62 o 4 4 1 21015.30 21642.29 370.72 o 5 4 1 10024.13 10152.21 281.67 o 6 4 1 3995.55 4247.61 239.27 o 7 4 1 6985.49 6776.08 453.86 o 8 4 1 6923.40 7548.96 610.78 o 9 4 1 2028.36 2090.59 336.96 o -9 5 1 3874.23 2654.71 337.01 o -8 5 1 4855.92 3924.99 344.93 o -7 5 1 2342.57 2375.80 229.53 o -6 5 1 3783.16 4124.12 254.26 o -5 5 1 12634.49 12719.06 357.14 o -4 5 1 15794.52 16591.01 368.41 o -3 5 1 34172.63 34221.81 457.94 o -2 5 1 2152.52 2186.74 99.22 o -1 5 1 6031.65 5462.26 222.94 o 0 5 1 10371.47 10306.78 284.48 o 1 5 1 6182.41 5968.12 159.80 o 2 5 1 3010.93 3185.86 107.84 o 3 5 1 33718.08 34760.55 552.04 o 4 5 1 14303.01 14687.42 374.04 o 5 5 1 10681.01 10984.59 318.46 o 6 5 1 4585.80 4768.48 244.39 o 7 5 1 2817.52 2646.30 268.55 o 8 5 1 5347.73 5451.66 537.08 o 9 5 1 4034.96 5089.96 967.51 o -9 6 1 3850.61 3045.86 535.30 o -8 6 1 45.34 173.52 78.20 o -7 6 1 6537.40 5935.38 371.95 o -6 6 1 17762.00 16901.72 497.25 o -5 6 1 5335.06 5739.46 249.65 o -4 6 1 4386.99 4454.11 198.54 o -3 6 1 37075.65 37240.41 490.00 o -2 6 1 11496.83 11136.42 241.75 o -1 6 1 5556.57 5889.64 233.69 o 0 6 1 7930.88 7696.95 269.31 o 1 6 1 5356.44 5255.24 162.55 o 2 6 1 11387.72 11385.42 243.29 o 3 6 1 36368.79 36173.30 696.94 o 4 6 1 4661.99 4728.97 195.90 o 5 6 1 5522.64 5622.37 236.84 o 6 6 1 18575.64 18818.61 898.01 o 7 6 1 6913.77 7287.02 461.80 o 8 6 1 46.30 129.16 151.04 o 9 6 1 3115.21 3375.61 822.77 o -8 7 1 3061.58 2578.22 488.61 o -7 7 1 7858.79 7476.13 614.95 o -6 7 1 4182.65 4118.41 272.73 o -5 7 1 6881.81 6960.37 324.31 o -4 7 1 3927.30 4023.35 224.34 o -3 7 1 1307.57 1433.76 117.11 o -2 7 1 27426.98 27662.03 610.65 o -1 7 1 31144.50 30866.55 582.73 o 0 7 1 926.97 981.05 104.23 o 1 7 1 30323.65 30171.94 553.26 o 2 7 1 28441.80 26263.10 1062.04 o 3 7 1 1500.81 1516.55 106.80 o 4 7 1 3273.03 3276.01 201.93 o 5 7 1 5727.58 5440.90 310.42 o 6 7 1 4174.85 4358.13 329.58 o 7 7 1 8121.83 6262.67 2995.07 o 8 7 1 1733.92 2124.20 624.29 o -6 8 1 156.82 29.39 51.59 o -5 8 1 21777.89 23412.89 970.43 o -4 8 1 4963.50 4968.18 348.36 o -3 8 1 6158.22 6092.08 341.17 o -2 8 1 16554.40 16526.04 513.02 o -1 8 1 4479.00 4686.37 268.57 o 0 8 1 175.92 160.15 43.16 o 1 8 1 4967.63 4982.63 254.28 o 2 8 1 15866.00 16194.28 432.20 o 3 8 1 5395.26 5144.91 273.70 o 4 8 1 4946.14 4969.78 314.17 o 5 8 1 23999.59 25829.82 871.70 o 6 8 1 41.23 60.17 88.05 o -6 9 1 7801.01 8248.71 640.98 o -5 9 1 5622.03 5939.28 509.85 o -4 9 1 5176.40 5298.66 452.93 o -3 9 1 399.83 489.05 110.67 o -2 9 1 14452.84 14687.33 475.61 o -1 9 1 26185.12 26522.19 627.52 o 0 9 1 9064.84 8749.05 330.34 o 1 9 1 24054.27 23805.58 549.34 o 2 9 1 13519.27 13408.15 420.33 o 3 9 1 578.28 528.45 91.80 o 4 9 1 5359.59 5250.73 384.82 o 5 9 1 5707.13 6292.54 525.16 o 6 9 1 7757.20 8549.59 808.69 o -6 10 1 10518.88 8791.23 828.66 o -5 10 1 210.69 306.12 176.59 o -4 10 1 3248.50 3069.18 356.94 o -3 10 1 12536.03 12203.78 679.82 o -2 10 1 3886.65 3941.61 261.83 o -1 10 1 1937.92 1828.41 174.60 o 0 10 1 3678.34 3649.24 224.95 o 1 10 1 2134.50 2134.18 174.42 o 2 10 1 4381.14 4220.53 249.47 o 3 10 1 11551.77 11176.79 567.05 o 4 10 1 4840.13 4920.97 453.71 o 5 10 1 345.43 343.26 156.29 o 6 10 1 9752.29 9811.59 1288.68 o -6 11 1 3540.66 3049.06 501.90 o -5 11 1 2496.98 2830.79 459.19 o -4 11 1 4466.83 4107.83 425.71 o -3 11 1 11922.35 12510.23 715.37 o -2 11 1 4382.35 4523.89 358.81 o -1 11 1 9827.89 9700.81 427.40 o 0 11 1 7545.00 7618.05 375.78 o 1 11 1 8841.93 8668.18 402.67 o 2 11 1 4830.92 4624.13 276.05 o 3 11 1 12829.07 13049.17 731.14 o 4 11 1 4241.51 3710.05 406.34 o -6 12 1 2524.12 1448.14 516.98 o -5 12 1 3623.97 3607.30 529.09 o -4 12 1 2808.21 2692.91 441.76 o -3 12 1 489.10 401.02 127.86 o -2 12 1 6345.46 6087.62 439.90 o -1 12 1 5293.00 5262.03 368.68 o 0 12 1 3421.62 3147.82 253.02 o 1 12 1 5490.18 5391.47 332.71 o 2 12 1 5412.16 5031.87 356.91 o 3 12 1 375.65 370.15 227.71 o -5 13 1 6403.77 5885.19 998.64 o -4 13 1 2144.90 1989.71 386.63 o -3 13 1 6669.87 6534.69 685.66 o -2 13 1 4699.73 4459.11 555.24 o -1 13 1 4895.95 4660.27 469.11 o 0 13 1 3917.04 4090.61 435.32 o 1 13 1 5123.65 4905.65 481.18 o 2 13 1 5655.32 5987.88 1008.51 o -3 14 1 7662.29 5093.44 2506.54 o -2 14 1 755.38 1083.23 280.50 o -1 14 1 4246.59 4525.16 577.85 o 0 14 1 8670.22 8312.20 792.82 o 1 14 1 4482.04 4487.87 597.10 o -2 15 1 1303.68 982.31 385.97 o -1 15 1 3850.82 1952.26 930.18 o 0 15 1 2508.35 2862.30 694.94 o 1 15 1 4420.13 3465.19 811.60 o 2 0 2 44876.16 53715.58 1621.57 o 3 0 2 57576.51 53426.80 1848.78 o 4 0 2 1194.47 1097.29 90.71 o 5 0 2 1360.41 1462.40 121.59 o 6 0 2 512.80 494.92 83.26 o 7 0 2 7066.94 7091.02 344.48 o 8 0 2 1558.64 1472.90 198.37 o 9 0 2 11013.98 11267.18 765.87 o -9 1 2 822.41 892.62 216.13 o -8 1 2 558.24 593.37 123.78 o 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4490.37 302.30 o -6 3 2 11678.77 11778.84 453.71 o -5 3 2 10274.73 10694.98 354.91 o -4 3 2 14978.63 14770.09 403.66 o -3 3 2 3277.08 3321.91 171.69 o -2 3 2 15814.89 16382.84 590.96 o -1 3 2 21974.59 21871.23 599.84 o 0 3 2 47392.02 44852.40 931.68 o 1 3 2 24913.78 26492.21 944.32 o 2 3 2 14829.99 18349.98 741.33 o 3 3 2 3416.98 3787.14 206.51 o 4 3 2 13311.54 14139.38 380.58 o 5 3 2 9634.23 10099.58 325.98 o 6 3 2 11628.80 12113.87 483.07 o 7 3 2 3703.18 3987.05 289.02 o 8 3 2 2847.49 3265.47 344.43 o 9 3 2 941.50 852.94 379.93 o -9 4 2 9744.04 9502.60 744.54 o -8 4 2 950.06 959.51 169.19 o -7 4 2 9401.48 9079.13 442.02 o -6 4 2 2336.60 2142.82 180.60 o -5 4 2 1864.58 2091.37 161.91 o -4 4 2 3513.75 3487.40 202.24 o -3 4 2 42046.71 42004.86 1444.77 o -2 4 2 7292.79 7583.67 287.51 o -1 4 2 25686.35 24323.68 1075.82 o 0 4 2 12374.77 12434.17 432.89 o 1 4 2 28556.72 29293.77 657.13 o 2 4 2 6829.81 7269.68 393.39 o 3 4 2 41765.23 43822.41 574.30 o 4 4 2 3165.88 3140.87 182.19 o 5 4 2 1748.68 1888.47 144.53 o 6 4 2 1973.30 1805.78 163.59 o 7 4 2 11698.24 12359.00 524.97 o 8 4 2 969.62 1011.89 230.72 o 9 4 2 10723.80 12322.80 1484.56 o -9 5 2 651.91 383.83 260.82 o -8 5 2 1134.85 1253.98 257.18 o -7 5 2 3916.57 3768.03 291.09 o -6 5 2 8196.72 8494.40 373.22 o -5 5 2 15556.40 16183.78 465.89 o -4 5 2 23039.93 21732.96 640.96 o -3 5 2 516.71 586.72 66.30 o -2 5 2 5810.98 5378.36 296.16 o -1 5 2 23155.65 20485.73 613.34 o 0 5 2 46907.21 46066.08 893.33 o 1 5 2 24930.78 26832.23 676.86 o 2 5 2 4889.15 5118.14 250.68 o 3 5 2 659.06 632.92 71.36 o 4 5 2 19922.63 20723.51 455.40 o 5 5 2 16157.47 16238.49 478.07 o 6 5 2 8455.59 8854.70 416.40 o 7 5 2 3670.59 4292.20 443.21 o 8 5 2 1030.05 1145.70 389.77 o -9 6 2 33.29 0.00 107.17 o -8 6 2 13070.97 12075.66 823.54 o -7 6 2 666.22 660.49 133.10 o -6 6 2 1603.40 1585.86 152.35 o -5 6 2 658.23 745.89 96.14 o -4 6 2 14318.31 13767.98 615.26 o -3 6 2 7656.53 7793.31 286.32 o -2 6 2 56036.63 54119.01 1082.74 o -1 6 2 284.16 234.77 34.07 o 0 6 2 30749.63 29985.65 673.75 o 1 6 2 627.28 511.80 53.59 o 2 6 2 60668.25 59966.82 1016.80 o 3 6 2 8069.56 8682.99 283.41 o 4 6 2 14118.75 14758.89 453.26 o 5 6 2 730.70 855.28 111.17 o 6 6 2 1657.13 1899.58 242.81 o 7 6 2 682.30 641.35 173.45 o 8 6 2 11829.95 13415.07 1543.98 o -8 7 2 1223.03 1119.63 467.17 o -7 7 2 6538.32 6210.80 714.28 o -6 7 2 10432.34 10072.72 577.27 o -5 7 2 10079.95 10820.22 512.99 o -4 7 2 6915.85 6963.82 402.73 o -3 7 2 1983.22 1784.08 157.65 o -2 7 2 8283.62 7911.60 308.71 o -1 7 2 27438.44 27184.43 614.19 o 0 7 2 18411.22 18979.44 576.70 o 1 7 2 25313.16 25143.25 666.54 o 2 7 2 6703.96 6650.42 346.54 o 3 7 2 2148.60 2150.65 163.20 o 4 7 2 6780.07 7066.81 364.44 o 5 7 2 9220.84 10807.82 547.74 o 6 7 2 12618.25 12717.48 746.73 o 7 7 2 7074.83 7769.85 1125.96 o -6 8 2 2219.39 2373.47 406.10 o -5 8 2 1244.73 1278.68 278.16 o -4 8 2 6918.96 7860.10 651.73 o -3 8 2 29095.66 30660.43 961.03 o -2 8 2 3097.59 3133.24 254.13 o -1 8 2 13361.13 12951.21 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