data_2105910 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 7.0791 _cell_length_b 11.3948 _cell_length_c 12.2005 _exptl_crystal_F_000 976.00 _reflns_d_resolution_high 0.7015 _[local]_cod_data_source_file xk5015cmpd_4_42.5_kbarsup38.hkl _[local]_cod_data_source_block cmpd_4_42.5_kbar _shelx_title ' s3ptbr4 in P2(1)2(1)2(1) pressure = 42.5 kbar' _shelx_refln_list_code 4 _shelx_f_calc_maximum 244.50 _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 6760.72 6884.40 227.05 o 6 0 0 20395.49 20609.69 703.55 o 8 0 0 5744.15 5752.80 269.35 o 3 1 0 12672.55 12865.27 244.46 o 4 1 0 30003.00 30534.67 586.09 o 5 1 0 5670.68 5995.55 172.00 o 6 1 0 591.10 594.73 45.02 o 7 1 0 8578.64 8750.96 250.19 o 8 1 0 7842.03 7548.74 231.40 o 9 1 0 6852.74 6533.85 313.33 o 2 2 0 24490.82 24345.75 482.21 o 3 2 0 9902.41 10100.16 198.02 o 4 2 0 9114.84 8826.70 192.95 o 5 2 0 21509.33 21723.53 452.52 o 6 2 0 4238.85 4164.76 138.42 o 7 2 0 9797.05 10102.23 281.74 o 8 2 0 2260.85 2357.95 108.50 o 9 2 0 109.23 143.90 58.91 o 2 3 0 14465.89 14540.40 269.54 o 3 3 0 19815.49 19808.25 370.41 o 4 3 0 18046.40 18393.96 353.24 o 5 3 0 1704.21 1732.07 62.19 o 6 3 0 141.09 172.62 29.52 o 7 3 0 1041.74 943.29 62.35 o 8 3 0 14258.05 14099.41 409.02 o 9 3 0 7501.13 7807.71 361.71 o 0 4 0 46426.07 47758.34 2424.16 o 1 4 0 15339.09 15551.70 322.95 o 2 4 0 21715.37 22501.81 428.49 o 3 4 0 16454.83 16529.20 287.71 o 4 4 0 33294.24 33962.00 630.31 o 5 4 0 2776.69 2725.05 82.05 o 6 4 0 5140.96 5328.07 158.98 o 7 4 0 111.79 115.26 31.80 o 8 4 0 4463.44 4470.41 178.39 o 9 4 0 1672.40 1721.92 149.25 o 1 5 0 479.29 465.29 20.40 o 2 5 0 46248.19 47400.42 891.31 o 3 5 0 21902.94 22263.39 386.13 o 4 5 0 7099.27 7291.90 161.19 o 5 5 0 6412.00 6673.95 157.31 o 6 5 0 10.11 59.14 25.17 o 7 5 0 4942.31 5298.53 192.56 o 8 5 0 3083.24 2907.86 151.07 o 9 5 0 4253.97 4075.73 248.25 o 0 6 0 20551.19 20406.65 670.10 o 1 6 0 16184.01 15015.82 426.92 o 2 6 0 10311.96 10350.96 205.83 o 3 6 0 2216.31 2202.45 62.91 o 4 6 0 1559.25 1542.07 58.77 o 5 6 0 11832.03 12374.90 275.10 o 6 6 0 236.81 279.13 36.33 o 7 6 0 10649.81 10220.32 399.48 o 8 6 0 332.53 315.81 64.66 o 9 6 0 2823.57 2466.46 193.66 o 1 7 0 16051.93 15500.08 347.93 o 2 7 0 31953.01 32238.35 585.88 o 3 7 0 17663.35 18019.06 382.77 o 4 7 0 5219.82 5060.02 150.08 o 5 7 0 128.23 148.54 26.54 o 6 7 0 567.46 559.95 48.57 o 7 7 0 1033.62 1066.40 97.67 o 8 7 0 4074.74 3966.49 276.90 o 9 7 0 3279.94 3742.86 518.15 o 0 8 0 31386.12 32571.89 1057.07 o 1 8 0 826.03 827.19 48.56 o 2 8 0 2618.02 2437.92 88.70 o 3 8 0 3978.40 3988.64 141.86 o 4 8 0 209.24 299.79 45.90 o 5 8 0 928.41 1049.16 93.70 o 6 8 0 40602.90 37767.50 1854.03 o 1 9 0 10439.73 10142.50 270.82 o 2 9 0 22331.73 22388.91 674.00 o 3 9 0 8971.70 9473.89 332.39 o 4 9 0 1079.97 1167.12 125.41 o 5 9 0 161.53 259.12 65.41 o 6 9 0 353.77 436.60 90.42 o 0 10 0 4022.05 3988.49 194.97 o 1 10 0 20796.85 20585.10 501.66 o 2 10 0 534.99 554.92 49.71 o 3 10 0 700.72 679.36 68.11 o 4 10 0 672.27 631.97 82.97 o 5 10 0 15233.95 16590.09 1017.19 o 6 10 0 2301.39 2119.66 182.42 o 1 11 0 1525.93 1476.53 84.11 o 2 11 0 15791.79 15847.16 441.91 o 3 11 0 9007.64 8419.96 407.03 o 4 11 0 376.89 354.89 85.36 o 5 11 0 1216.27 1147.14 209.39 o 6 11 0 203.06 170.18 94.83 o 0 12 0 7341.74 7469.15 374.80 o 1 12 0 283.33 349.61 50.21 o 2 12 0 17608.59 17611.13 760.93 o 3 12 0 1084.32 1334.57 135.43 o 4 12 0 8140.27 8587.40 604.79 o 5 12 0 20.12 -25.73 95.39 o 6 12 0 11564.40 12671.95 1119.30 o 1 13 0 5884.84 5622.65 223.57 o 2 13 0 6031.75 6395.48 302.61 o 3 13 0 3838.72 4113.31 327.34 o 4 13 0 7007.41 7265.20 490.02 o 5 13 0 210.03 216.71 101.62 o 0 14 0 2281.43 2219.12 182.65 o 1 14 0 8736.51 8610.30 380.95 o 2 14 0 486.98 350.15 84.73 o 3 14 0 5.92 7.70 90.89 o 4 14 0 1584.70 1958.36 333.16 o 1 15 0 81.88 6.26 141.87 o 2 15 0 3503.04 3130.60 396.97 o 0 16 0 15097.56 12098.29 1000.57 o 3 0 1 6875.17 6960.16 158.25 o 4 0 1 19056.47 18404.09 363.77 o 5 0 1 11266.57 11199.46 243.41 o 6 0 1 7546.79 7594.34 216.24 o 7 0 1 589.57 605.98 49.75 o 8 0 1 7361.84 7100.76 259.73 o 9 0 1 341.28 318.05 68.51 o -9 1 1 404.04 450.96 101.64 o -8 1 1 7438.64 7519.60 248.55 o -7 1 1 15375.63 15386.46 422.06 o -6 1 1 6586.85 6238.08 185.64 o -5 1 1 34692.70 34848.84 746.30 o -4 1 1 30540.60 30531.48 611.17 o -3 1 1 853.03 836.58 39.73 o -2 1 1 2860.16 2791.64 77.46 o 2 1 1 1571.01 1581.47 51.04 o 3 1 1 1345.75 1241.31 40.82 o 4 1 1 27703.50 26967.40 558.11 o 5 1 1 33639.11 33323.46 716.83 o 6 1 1 6985.36 6980.36 202.66 o 7 1 1 15472.40 15432.80 396.46 o 8 1 1 6867.79 6347.11 216.59 o 9 1 1 702.89 727.46 92.89 o -9 2 1 6402.86 5779.63 360.54 o -8 2 1 979.25 1056.11 76.13 o -7 2 1 5086.30 5019.36 187.37 o -6 2 1 4674.91 4676.80 151.29 o -5 2 1 3852.38 3749.43 101.11 o -4 2 1 16733.02 16512.23 332.14 o -3 2 1 27499.04 26918.50 603.34 o -2 2 1 4477.24 4488.21 123.55 o 2 2 1 5101.97 4988.51 109.79 o 3 2 1 29509.56 29572.54 537.83 o 4 2 1 14230.02 14156.90 303.23 o 5 2 1 3554.06 3505.78 101.76 o 6 2 1 4229.70 4192.11 140.10 o 7 2 1 5418.57 5300.67 173.67 o 8 2 1 662.12 580.30 57.96 o 9 2 1 6335.57 5920.37 296.56 o -9 3 1 3563.48 3464.36 218.21 o -8 3 1 1958.58 1940.06 114.83 o -7 3 1 2449.06 2596.98 117.83 o -6 3 1 10378.67 10556.66 303.90 o -5 3 1 13534.26 13463.55 299.30 o -4 3 1 9542.23 9716.89 211.49 o -3 3 1 41205.70 40858.55 1155.68 o -2 3 1 24764.45 24587.72 587.52 o -1 3 1 42190.26 42672.00 2094.09 o 1 3 1 35756.38 36996.99 1034.99 o 2 3 1 27297.57 27135.54 495.59 o 3 3 1 39373.77 40131.48 718.16 o 4 3 1 9752.73 9920.71 204.76 o 5 3 1 13791.67 13956.79 309.75 o 6 3 1 9863.63 9842.96 252.31 o 7 3 1 3633.77 3611.56 135.48 o 8 3 1 1559.41 1420.65 89.41 o 9 3 1 4057.27 4041.95 235.41 o -9 4 1 730.18 830.59 104.74 o -8 4 1 5832.43 6179.42 231.48 o -7 4 1 6006.00 6554.20 239.19 o -6 4 1 3409.86 3382.65 123.56 o -5 4 1 13833.78 13501.73 303.87 o -4 4 1 24585.41 24960.04 376.07 o -3 4 1 256.82 242.10 17.73 o -2 4 1 23432.38 23781.25 505.42 o -1 4 1 27432.11 27082.08 840.75 o 0 4 1 5934.99 6154.89 179.93 o 1 4 1 32012.50 31686.90 695.99 o 2 4 1 24887.07 25293.76 523.57 o 3 4 1 323.78 376.29 20.61 o 4 4 1 24795.43 24854.24 469.50 o 5 4 1 12533.79 12867.98 278.44 o 6 4 1 3638.55 3721.16 124.26 o 7 4 1 4308.65 4421.33 156.92 o 8 4 1 5964.91 6060.74 219.78 o 9 4 1 511.75 590.76 104.42 o -9 5 1 3573.09 3400.52 224.08 o -8 5 1 4734.26 4743.39 226.49 o -7 5 1 3199.20 3100.89 146.95 o -6 5 1 3687.35 3995.57 149.57 o -5 5 1 10249.07 10254.39 256.97 o -4 5 1 17050.06 17005.37 397.82 o -3 5 1 35843.71 35036.96 743.67 o -2 5 1 1137.79 1178.81 41.07 o -1 5 1 5417.04 5170.47 176.06 o 0 5 1 11347.08 11632.08 299.98 o 1 5 1 5880.79 5906.68 127.02 o 2 5 1 1650.64 1731.43 51.23 o 3 5 1 35555.23 36049.68 691.14 o 4 5 1 15565.78 15985.88 317.41 o 5 5 1 8560.94 8728.05 204.00 o 6 5 1 4285.29 4538.04 144.79 o 7 5 1 3639.37 3798.87 155.52 o 8 5 1 5038.50 4487.90 219.59 o 9 5 1 3475.80 3439.49 255.52 o -9 6 1 3398.52 3099.11 220.27 o -8 6 1 258.01 333.60 66.26 o -7 6 1 3652.53 3856.18 173.43 o -6 6 1 13928.50 13858.22 342.59 o -5 6 1 6398.52 6765.99 191.36 o -4 6 1 4009.72 3893.03 128.47 o -3 6 1 39794.61 40142.39 804.22 o -2 6 1 11901.68 11681.76 275.95 o -1 6 1 6577.54 6601.64 238.48 o 0 6 1 9114.14 9297.86 250.52 o 1 6 1 6129.38 6109.62 149.11 o 2 6 1 11752.90 11809.57 255.51 o 3 6 1 39419.35 40122.06 708.23 o 4 6 1 4205.11 4235.09 119.79 o 5 6 1 6818.68 6784.71 162.97 o 6 6 1 14845.98 15092.89 352.87 o 7 6 1 3930.14 3896.80 195.18 o 8 6 1 215.57 373.58 111.64 o 9 6 1 2931.79 3149.80 312.99 o -8 7 1 1816.97 1984.19 192.84 o -7 7 1 8147.42 8141.73 323.62 o -6 7 1 3921.54 3996.89 138.96 o -5 7 1 9769.34 9781.92 253.70 o -4 7 1 3506.98 3524.80 113.27 o -3 7 1 925.60 914.57 40.59 o -2 7 1 27552.72 27994.49 682.00 o -1 7 1 26908.61 26763.98 661.31 o 0 7 1 864.42 861.10 53.22 o 1 7 1 26125.15 24702.94 1059.07 o 2 7 1 28526.31 27925.44 639.31 o 3 7 1 957.44 915.57 41.29 o 4 7 1 2932.26 2989.87 102.11 o 5 7 1 8520.35 8596.69 244.89 o 6 7 1 3819.95 3791.49 290.87 o 7 7 1 8582.04 9835.13 794.55 o 8 7 1 832.55 952.47 167.02 o 9 7 1 485.26 700.88 240.91 o -6 8 1 9.43 101.21 47.59 o -5 8 1 13443.01 13345.20 758.45 o -4 8 1 6109.12 5724.76 251.23 o -3 8 1 4654.90 4824.33 223.14 o -2 8 1 15861.71 16124.92 385.06 o -1 8 1 5573.69 5408.15 185.55 o 0 8 1 971.88 973.76 60.79 o 1 8 1 6305.62 6195.21 200.91 o 2 8 1 15419.35 15652.49 413.92 o 3 8 1 3887.44 3882.19 127.31 o 4 8 1 6204.11 6189.97 216.60 o 5 8 1 15339.50 15942.57 512.98 o 6 8 1 94.14 160.50 84.87 o -6 9 1 7348.38 6077.56 449.74 o -5 9 1 4432.10 4848.47 279.02 o -4 9 1 5692.51 5626.15 399.24 o -3 9 1 624.11 613.84 89.48 o -2 9 1 11586.74 11770.34 356.24 o -1 9 1 28081.69 27966.12 702.91 o 0 9 1 11086.55 11166.65 313.67 o 1 9 1 26161.32 25562.17 882.89 o 2 9 1 10799.79 10909.85 310.39 o 3 9 1 823.10 828.90 63.91 o 4 9 1 5900.92 5710.85 390.55 o 5 9 1 4533.14 4571.54 242.22 o 6 9 1 7531.80 7897.32 607.87 o -6 10 1 11344.01 10853.63 659.54 o -5 10 1 415.26 392.37 79.45 o -4 10 1 1410.57 1375.06 132.04 o -3 10 1 13050.17 13780.91 514.52 o -2 10 1 3895.08 3964.28 161.51 o -1 10 1 1586.42 1529.81 81.55 o 0 10 1 3127.45 3154.53 125.01 o 1 10 1 1771.56 1775.69 89.28 o 2 10 1 4255.95 4356.89 159.32 o 3 10 1 12183.06 11833.45 370.05 o 4 10 1 2269.09 2104.52 143.55 o 5 10 1 612.46 824.13 112.71 o 6 10 1 10582.86 11582.88 1379.79 o -6 11 1 3982.47 4499.98 383.26 o -5 11 1 2160.65 2115.01 199.79 o -4 11 1 3574.60 3726.50 241.99 o -3 11 1 11417.50 11960.80 664.76 o -2 11 1 6664.56 6473.04 236.04 o -1 11 1 10056.84 10138.29 327.99 o 0 11 1 5786.22 5734.84 196.26 o 1 11 1 9136.63 8734.24 268.20 o 2 11 1 7276.74 6907.73 225.28 o 3 11 1 12285.55 11983.29 468.48 o 4 11 1 3260.39 3143.18 188.06 o 5 11 1 3098.81 3232.92 287.21 o 6 11 1 4209.80 4427.71 548.15 o -6 12 1 727.82 351.69 324.52 o -5 12 1 4877.14 5606.39 417.48 o -4 12 1 2611.46 2794.89 272.40 o -3 12 1 473.43 551.31 90.36 o -2 12 1 6509.64 6399.31 292.99 o -1 12 1 3706.10 3735.49 164.81 o 0 12 1 3318.41 3191.44 147.72 o 1 12 1 3927.54 3793.31 153.82 o 2 12 1 5746.34 5829.42 207.10 o 3 12 1 518.01 429.14 70.83 o 4 12 1 2170.78 2104.13 221.32 o 5 12 1 4662.56 5660.35 611.00 o -5 13 1 4921.46 5227.43 408.32 o -4 13 1 1893.11 2042.01 243.94 o -3 13 1 6870.71 7518.16 493.50 o -2 13 1 5210.33 5327.94 265.79 o -1 13 1 4449.82 4418.28 207.76 o 0 13 1 3738.79 3554.05 164.60 o 1 13 1 4682.06 4450.25 191.41 o 2 13 1 5913.26 5616.54 328.95 o 3 13 1 8329.22 8059.43 723.00 o 4 13 1 2139.20 2199.75 341.11 o -4 14 1 1951.15 1932.60 335.11 o -3 14 1 7348.94 8226.42 535.58 o -2 14 1 1803.72 1704.69 199.75 o -1 14 1 3611.94 3157.02 323.47 o 0 14 1 5253.75 4778.51 224.14 o 1 14 1 3829.24 3420.85 204.47 o 2 14 1 2486.15 2136.70 181.55 o -2 15 1 1436.66 1576.18 281.03 o -1 15 1 4587.66 4174.63 337.14 o 0 15 1 2227.64 2076.50 223.57 o 1 15 1 5258.74 4908.71 374.64 o 0 16 1 482.41 648.30 193.34 o 1 16 1 4496.10 3367.73 437.10 o 2 0 2 43937.96 44219.71 2768.64 o 3 0 2 53613.88 54297.51 1704.78 o 4 0 2 901.22 807.94 43.19 o 5 0 2 3918.53 3816.82 116.91 o 6 0 2 632.43 568.86 48.12 o 7 0 2 4955.84 5002.12 193.06 o 8 0 2 2449.57 2331.39 124.75 o 9 0 2 10384.02 10370.56 505.06 o -9 1 2 174.24 118.52 56.39 o -8 1 2 1251.15 1175.76 87.08 o -7 1 2 6451.18 6399.99 307.49 o -6 1 2 7162.30 7107.11 221.48 o -5 1 2 18973.31 18461.44 453.01 o -4 1 2 6999.56 6849.03 179.62 o -3 1 2 1674.46 1542.91 72.87 o -2 1 2 3802.10 3615.10 203.94 o 3 1 2 1208.46 1186.67 77.35 o 4 1 2 6153.48 5931.23 171.66 o 5 1 2 15399.52 14722.48 362.27 o 6 1 2 7949.40 7790.72 237.00 o 7 1 2 7029.58 7208.36 232.57 o 8 1 2 1022.62 941.88 78.77 o 9 1 2 167.95 140.80 64.39 o -9 2 2 256.27 218.13 88.02 o -8 2 2 12251.75 12297.14 395.03 o -7 2 2 1418.80 1427.00 89.73 o -6 2 2 9220.67 9321.01 297.96 o -5 2 2 3777.78 3699.22 139.45 o -4 2 2 31051.10 29596.69 852.67 o -3 2 2 8596.26 8283.78 298.90 o -2 2 2 56404.10 52362.05 2881.01 o 3 2 2 8337.23 8467.61 273.27 o 4 2 2 35739.32 35966.29 943.75 o 5 2 2 3691.60 3554.98 133.76 o 6 2 2 10483.65 10912.67 313.88 o 7 2 2 1218.12 1262.88 78.87 o 8 2 2 11955.48 11539.31 375.56 o 9 2 2 225.92 277.18 76.80 o -9 3 2 989.09 903.67 109.38 o -8 3 2 1802.89 2022.07 131.46 o -7 3 2 5490.64 4830.37 281.19 o -6 3 2 11998.09 11933.77 365.41 o -5 3 2 8200.21 8220.75 258.80 o -4 3 2 14158.21 13691.61 385.22 o -3 3 2 2577.10 2428.36 92.76 o -2 3 2 21605.00 20484.50 856.52 o -1 3 2 22915.32 23481.89 1066.26 o 0 3 2 48001.07 47901.04 2114.63 o 1 3 2 26394.34 28143.59 1774.07 o 2 3 2 20483.15 20950.03 1326.57 o 3 3 2 2892.06 2881.18 124.70 o 4 3 2 12534.29 12823.10 356.54 o 5 3 2 7531.06 7535.60 236.54 o 6 3 2 12220.68 12011.31 317.53 o 7 3 2 4820.97 4700.58 199.58 o 8 3 2 1922.50 1896.78 123.12 o 9 3 2 760.04 721.89 208.72 o -9 4 2 9685.60 9449.73 489.66 o -8 4 2 1027.55 1111.84 99.47 o -7 4 2 7165.48 7233.28 258.58 o -6 4 2 3687.88 3707.20 140.92 o -5 4 2 2949.10 3050.30 116.76 o -4 4 2 4197.21 3783.78 130.21 o -3 4 2 43503.37 44134.09 1136.07 o -2 4 2 6631.64 6467.16 234.46 o -1 4 2 22005.51 20297.04 660.87 o 0 4 2 12940.83 12891.37 773.01 o 1 4 2 24495.89 24551.44 910.25 o 2 4 2 6165.32 6278.20 268.80 o 3 4 2 43017.84 45000.30 1410.84 o 4 4 2 3859.46 3691.10 121.98 o 5 4 2 3038.85 2938.71 106.77 o 6 4 2 3259.85 3062.21 144.21 o 7 4 2 9247.92 9288.22 341.02 o 8 4 2 1036.70 987.41 120.85 o 9 4 2 10288.18 9555.44 834.57 o -9 5 2 210.78 260.38 91.21 o -8 5 2 2509.42 2593.27 171.07 o -7 5 2 5447.78 5574.28 217.64 o -6 5 2 7787.24 7578.99 265.43 o -5 5 2 14314.83 14208.32 339.91 o -4 5 2 15961.53 15229.09 390.12 o -3 5 2 622.97 631.00 42.52 o -2 5 2 4272.33 4286.67 169.48 o 0 5 2 46186.65 41967.46 1884.07 o 1 5 2 26637.89 27178.16 981.24 o 2 5 2 3595.77 3405.56 223.85 o 3 5 2 744.29 754.83 40.57 o 4 5 2 13641.79 14584.00 417.32 o 5 5 2 14501.15 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