data_2105906 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 7.4940 _cell_length_b 12.1427 _cell_length_c 12.9317 _exptl_crystal_F_000 976.00 _reflns_d_resolution_high 0.7017 _cod_data_source_file xk5015cmpd_4_0.001_kbarsup34.hkl _cod_data_source_block cmpd_4_0.001_kbar #BEGIN Tags that were not found in dictionaries: _shelx_title ' s3ptbr1 in P2(1)2(1)2(1) pressure = ambient (I19 DAC)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 212.99 _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 1460.48 1374.26 54.74 o 6 0 0 19788.67 19728.77 469.70 o 8 0 0 10261.87 10287.83 297.93 o 10 0 0 2.36 18.63 79.98 o 3 1 0 9614.73 9583.92 128.96 o 4 1 0 17878.98 17692.25 239.09 o 5 1 0 14815.60 14335.38 214.56 o 6 1 0 2043.59 1961.98 65.22 o 7 1 0 1684.24 1635.14 65.00 o 8 1 0 4059.44 4044.63 113.60 o 9 1 0 3044.51 2948.95 126.69 o 10 1 0 1456.51 1378.84 106.15 o 2 2 0 24112.53 23772.70 305.59 o 3 2 0 4621.20 4727.06 72.21 o 4 2 0 6768.42 6788.58 101.99 o 5 2 0 11602.88 11607.61 172.79 o 6 2 0 1047.70 1063.81 49.08 o 7 2 0 10655.58 10343.70 204.33 o 8 2 0 1185.10 1221.45 62.76 o 9 2 0 2207.29 2213.47 112.12 o 10 2 0 165.78 175.79 64.80 o 2 3 0 4090.02 4043.39 57.44 o 3 3 0 12618.54 12448.70 150.31 o 4 3 0 31222.04 31364.94 395.10 o 5 3 0 9027.05 8927.37 140.90 o 6 3 0 617.77 661.96 46.91 o 7 3 0 546.98 530.50 42.88 o 8 3 0 4290.04 4488.14 131.51 o 9 3 0 3199.46 3124.91 145.01 o 10 3 0 1121.89 969.39 116.46 o 1 4 0 11878.07 11702.44 155.59 o 2 4 0 19685.14 19503.88 218.36 o 3 4 0 8988.28 9069.71 115.72 o 4 4 0 13400.02 13846.09 189.89 o 5 4 0 633.77 612.14 28.06 o 6 4 0 5273.26 5313.94 114.67 o 7 4 0 256.74 278.14 37.44 o 8 4 0 5134.55 5201.35 145.44 o 9 4 0 273.19 339.03 67.35 o 10 4 0 286.23 121.89 102.64 o 1 5 0 66.37 60.65 7.45 o 2 5 0 22894.26 22948.52 256.91 o 3 5 0 25740.02 25538.77 298.52 o 4 5 0 18598.77 18735.72 236.65 o 5 5 0 8738.91 8831.98 138.00 o 6 5 0 21.87 151.71 47.87 o 7 5 0 260.54 322.20 43.12 o 8 5 0 167.91 171.87 48.53 o 9 5 0 3241.69 3021.18 151.41 o 10 5 0 2647.44 2153.11 202.16 o 0 6 0 18729.84 19004.68 428.05 o 1 6 0 17736.79 16884.47 213.34 o 2 6 0 4797.06 4762.75 71.97 o 3 6 0 52.22 69.68 12.22 o 4 6 0 118.16 115.81 16.56 o 5 6 0 6653.77 6550.84 116.92 o 6 6 0 669.18 658.74 36.32 o 7 6 0 6928.11 6822.88 168.70 o 8 6 0 19.82 -93.15 46.57 o 9 6 0 23.75 -1.29 66.87 o 10 6 0 109.97 180.32 117.53 o 1 7 0 6949.26 6851.85 118.03 o 2 7 0 23079.30 23214.27 295.48 o 3 7 0 19578.00 19588.48 269.16 o 4 7 0 5924.90 5975.52 110.59 o 5 7 0 15.07 38.27 21.16 o 6 7 0 4833.80 4728.96 106.10 o 7 7 0 1.28 71.52 46.98 o 8 7 0 4308.19 4150.35 206.81 o 9 7 0 1836.11 1754.99 145.05 o 0 8 0 32426.07 32341.16 714.86 o 1 8 0 19.53 43.08 14.92 o 2 8 0 4582.45 4570.41 91.88 o 3 8 0 6297.12 6184.66 124.26 o 4 8 0 249.88 278.55 30.22 o 5 8 0 2100.36 2084.59 70.35 o 6 8 0 14410.86 14185.60 279.16 o 7 8 0 65.49 133.94 90.02 o 8 8 0 2209.86 2085.51 263.93 o 1 9 0 6846.83 6791.54 137.69 o 2 9 0 15879.76 15673.72 270.78 o 3 9 0 5410.22 5562.70 141.05 o 4 9 0 1021.97 1048.85 69.41 o 5 9 0 3454.44 3524.64 139.92 o 6 9 0 273.82 219.07 46.22 o 0 10 0 454.37 466.81 45.67 o 1 10 0 19591.67 19895.75 336.40 o 2 10 0 84.67 111.55 23.04 o 3 10 0 847.21 870.84 50.67 o 4 10 0 68.47 92.67 35.51 o 5 10 0 5054.81 5348.07 187.17 o 6 10 0 351.63 347.70 53.14 o 1 11 0 3818.04 3771.00 98.85 o 2 11 0 8010.67 8023.20 178.34 o 3 11 0 4742.27 4925.54 152.93 o 4 11 0 2687.20 2649.07 121.35 o 5 11 0 973.97 960.98 76.17 o 6 11 0 153.50 173.29 54.71 o 7 11 0 325.16 481.44 135.59 o 0 12 0 5229.59 5204.72 178.01 o 1 12 0 17.75 39.42 24.41 o 2 12 0 12337.17 12487.25 300.42 o 3 12 0 117.69 147.00 37.02 o 4 12 0 1576.13 1717.05 115.24 o 5 12 0 15.90 78.46 41.21 o 6 12 0 7432.94 7239.13 350.95 o 7 12 0 14.75 72.10 71.05 o 1 13 0 607.42 587.11 45.38 o 2 13 0 4000.01 3981.56 118.93 o 3 13 0 4811.16 4601.44 207.94 o 4 13 0 3443.48 3272.36 168.70 o 5 13 0 141.99 186.12 73.75 o 6 13 0 35.43 44.56 116.24 o 7 13 0 5.62 47.11 103.98 o 0 14 0 1414.36 1378.63 104.91 o 1 14 0 5694.29 5666.96 164.33 o 2 14 0 30.49 -28.82 39.17 o 3 14 0 326.51 280.68 77.91 o 4 14 0 314.27 340.93 84.20 o 5 14 0 3142.97 3180.86 215.38 o 6 14 0 274.51 241.39 122.27 o 1 15 0 28.22 62.84 49.67 o 2 15 0 3234.37 3336.24 176.88 o 3 15 0 5543.91 5815.56 299.93 o 4 15 0 1810.02 1894.16 164.15 o 0 16 0 3407.25 3288.90 244.30 o 1 16 0 0.01 -5.92 53.10 o 2 16 0 886.85 847.46 96.90 o 3 16 0 134.93 122.21 103.14 o 1 17 0 1565.36 1218.80 486.21 o 3 0 1 8093.85 8106.18 124.32 o 4 0 1 19440.08 19090.17 266.29 o 5 0 1 2713.32 2703.46 64.75 o 6 0 1 1637.48 1599.27 58.81 o 7 0 1 2746.65 2722.61 84.72 o 8 0 1 1269.29 1271.00 68.17 o 9 0 1 603.89 620.29 61.84 o 10 0 1 1708.27 1399.24 143.67 o -10 1 1 346.57 268.62 82.04 o -9 1 1 1435.95 1501.19 92.73 o -8 1 1 3971.75 3966.68 120.31 o -7 1 1 6278.59 6377.86 153.69 o -6 1 1 6509.57 6204.71 189.73 o -5 1 1 26441.45 25512.80 565.66 o -4 1 1 24232.70 24692.02 389.52 o -3 1 1 1766.97 1773.80 47.45 o 3 1 1 2337.24 2225.26 51.30 o 4 1 1 21941.25 21527.43 208.25 o 5 1 1 25025.60 24554.06 362.48 o 6 1 1 6959.12 7113.13 147.71 o 7 1 1 5864.33 5935.15 136.94 o 8 1 1 3951.45 3957.37 120.12 o 9 1 1 1856.38 1936.85 103.58 o 10 1 1 387.67 553.00 92.16 o -10 2 1 134.35 50.69 91.16 o -9 2 1 2524.72 2460.85 125.12 o -8 2 1 1661.18 1682.21 77.80 o -7 2 1 1651.58 1602.75 70.06 o -6 2 1 3552.85 3605.03 93.92 o -5 2 1 9468.78 9098.49 258.55 o -4 2 1 8764.00 8909.84 148.86 o -3 2 1 24220.30 24318.07 353.31 o -2 2 1 5768.71 5878.87 103.85 o 2 2 1 7002.25 6993.37 115.72 o 3 2 1 24899.87 24916.65 360.11 o 4 2 1 7316.84 7438.97 121.10 o 5 2 1 9658.57 9629.06 156.60 o 6 2 1 3161.11 3110.94 79.06 o 7 2 1 1900.02 1791.23 68.71 o 8 2 1 1420.95 1540.50 74.38 o 9 2 1 2336.33 2096.77 108.19 o 10 2 1 131.89 56.29 76.93 o -10 3 1 518.62 382.81 91.53 o -9 3 1 1456.63 1332.47 101.00 o -8 3 1 2271.93 2309.51 91.60 o -7 3 1 1061.88 1140.58 61.20 o -6 3 1 5635.30 5630.34 125.06 o -5 3 1 11170.25 11492.93 192.14 o -4 3 1 9122.92 9281.48 93.36 o -3 3 1 32083.99 32199.44 436.02 o -2 3 1 22819.40 22913.50 347.56 o 2 3 1 25061.39 25380.80 339.74 o 3 3 1 31768.75 32194.04 437.98 o 4 3 1 9040.46 9120.15 138.22 o 5 3 1 11661.90 11766.13 177.42 o 6 3 1 5365.08 5215.16 111.58 o 7 3 1 1829.22 1746.26 76.66 o 8 3 1 2320.84 2251.15 99.14 o 9 3 1 1341.23 1256.05 115.32 o 10 3 1 618.38 544.34 217.48 o -10 4 1 2356.93 2204.33 191.57 o -9 4 1 960.69 997.24 91.05 o -8 4 1 1627.36 1605.14 84.25 o -7 4 1 1659.46 1741.29 74.86 o -6 4 1 2520.61 2562.02 77.62 o -5 4 1 12763.98 12770.55 200.84 o -4 4 1 29689.68 30952.57 347.11 o -3 4 1 1080.76 1165.15 31.05 o -2 4 1 19945.21 20250.42 278.02 o -1 4 1 26244.82 26398.75 429.02 o 0 4 1 1639.15 1638.00 45.96 o 1 4 1 30710.46 30142.96 903.01 o 2 4 1 20249.08 20025.09 263.18 o 3 4 1 995.41 1042.12 27.66 o 4 4 1 30535.16 31119.24 412.59 o 5 4 1 11479.92 11557.86 176.69 o 6 4 1 2060.67 2071.54 64.95 o 7 4 1 1471.40 1574.28 66.39 o 8 4 1 1679.80 1761.74 81.24 o 9 4 1 1230.33 1114.51 115.45 o 10 4 1 2322.68 2308.41 201.47 o -10 5 1 493.49 164.12 109.02 o -9 5 1 927.61 850.30 89.56 o -8 5 1 1899.35 1956.65 94.70 o -7 5 1 2690.90 2695.19 102.90 o -6 5 1 2954.47 2973.20 80.68 o -5 5 1 3566.09 3497.87 82.68 o -4 5 1 17839.19 18072.76 261.82 o -3 5 1 24609.59 25260.32 334.69 o -2 5 1 541.56 535.98 19.75 o -1 5 1 7070.28 6915.46 110.66 o 0 5 1 10678.46 10487.70 186.79 o 1 5 1 7994.29 7976.70 126.93 o 2 5 1 504.93 480.43 19.14 o 3 5 1 24563.05 25031.08 305.45 o 4 5 1 16395.07 16866.05 238.75 o 5 5 1 3051.36 3043.26 68.75 o 6 5 1 3308.41 3360.39 83.47 o 7 5 1 2881.62 3100.63 111.28 o 8 5 1 2027.65 2119.85 105.63 o 9 5 1 799.44 945.66 108.71 o 10 5 1 629.58 700.97 202.47 o -10 6 1 36.79 207.91 119.19 o -9 6 1 2502.36 2379.97 137.76 o -8 6 1 1908.10 1880.15 100.09 o -7 6 1 150.00 102.95 41.87 o -6 6 1 5189.40 5099.07 114.81 o -5 6 1 8094.33 8167.24 144.61 o -4 6 1 3633.62 3702.24 76.46 o -3 6 1 38512.69 38795.80 482.40 o -2 6 1 15958.40 15783.08 238.54 o -1 6 1 8044.12 8126.13 139.26 o 0 6 1 7437.79 7339.92 142.11 o 1 6 1 7573.16 7557.56 122.90 o 2 6 1 16384.85 16528.60 236.52 o 3 6 1 38613.23 38954.92 485.63 o 4 6 1 3636.25 3637.44 73.65 o 5 6 1 8252.92 8229.13 145.78 o 6 6 1 5578.85 5559.81 122.33 o 7 6 1 224.48 138.74 44.55 o 8 6 1 1567.43 1520.00 108.53 o 9 6 1 2390.46 2355.03 159.96 o 10 6 1 29.65 30.17 118.02 o -9 7 1 608.79 613.40 131.65 o -8 7 1 240.05 236.51 55.33 o -7 7 1 2730.15 2764.93 114.26 o -6 7 1 1743.26 1820.40 65.29 o -5 7 1 8557.71 8494.58 151.30 o -4 7 1 3881.42 3835.15 77.28 o -3 7 1 2222.69 2180.69 48.04 o -2 7 1 18734.17 18387.59 278.33 o -1 7 1 16276.75 16537.52 305.20 o 0 7 1 1581.73 1605.06 51.32 o 1 7 1 15555.31 14594.48 259.52 o 2 7 1 19366.63 19157.21 306.44 o 3 7 1 2153.52 2152.34 52.46 o 4 7 1 3258.79 3197.52 69.23 o 5 7 1 8127.60 8136.26 147.23 o 6 7 1 1670.66 1705.77 67.92 o 7 7 1 2987.72 2884.11 138.57 o 8 7 1 170.86 247.25 67.50 o 9 7 1 546.04 534.06 118.10 o -8 8 1 1778.04 1296.51 195.61 o -7 8 1 4865.52 4462.14 177.61 o -6 8 1 741.52 805.00 52.53 o -5 8 1 3266.93 3281.16 91.05 o -4 8 1 7658.61 7578.11 150.66 o -3 8 1 3978.60 3890.11 90.95 o -2 8 1 13543.60 13467.49 231.65 o -1 8 1 8407.58 8491.88 144.32 o 0 8 1 5632.66 5567.84 115.04 o 1 8 1 9393.85 9365.34 157.35 o 2 8 1 13668.61 13795.59 233.04 o 3 8 1 3422.38 3429.01 83.27 o 4 8 1 7738.72 7823.86 166.78 o 5 8 1 3866.50 3831.07 107.53 o 6 8 1 789.55 821.00 54.75 o 7 8 1 4899.70 4506.10 160.96 o 8 8 1 1805.43 1448.49 226.70 o -7 9 1 2217.89 2004.42 222.95 o -6 9 1 3291.50 3281.29 161.80 o -5 9 1 1708.46 1609.65 89.40 o -4 9 1 3805.05 3835.95 124.13 o -3 9 1 1442.56 1359.19 50.46 o -2 9 1 6753.24 6918.35 151.19 o -1 9 1 18845.80 18935.15 317.52 o 0 9 1 10481.87 10623.77 195.10 o 1 9 1 17497.87 17538.91 317.29 o 2 9 1 6499.43 6582.36 159.85 o 3 9 1 1619.46 1628.48 60.80 o 4 9 1 3962.12 3933.34 143.80 o 5 9 1 1770.64 1759.96 95.09 o 6 9 1 3476.68 3524.72 170.03 o 7 9 1 2329.74 2486.13 262.45 o -7 10 1 382.12 513.32 123.35 o -6 10 1 6437.01 6274.38 248.96 o -5 10 1 726.46 801.61 105.64 o -4 10 1 347.31 354.80 46.89 o -3 10 1 9703.97 9831.85 257.63 o -2 10 1 1134.97 1191.62 53.48 o -1 10 1 996.31 1016.18 45.30 o 0 10 1 7532.31 7659.41 165.70 o 1 10 1 920.41 939.91 46.72 o 2 10 1 1281.42 1308.03 56.03 o 3 10 1 9230.91 9507.81 233.41 o 4 10 1 406.41 374.03 47.47 o 5 10 1 1114.44 1102.33 78.51 o 6 10 1 6204.34 5766.46 237.19 o 7 10 1 404.92 297.84 119.13 o -6 11 1 2435.07 2330.98 142.63 o -5 11 1 684.84 770.38 79.98 o -4 11 1 1650.25 1714.25 111.26 o -3 11 1 5544.79 5592.23 166.87 o -2 11 1 7892.89 7943.90 183.46 o -1 11 1 6309.76 6261.21 148.59 o 0 11 1 3501.52 3600.27 102.42 o 1 11 1 5826.70 5866.56 141.56 o 2 11 1 8422.47 8526.60 186.46 o 3 11 1 5999.38 5987.06 159.18 o 4 11 1 1251.83 1175.93 79.83 o 5 11 1 686.46 660.68 65.64 o 6 11 1 2483.48 2421.41 146.80 o -7 12 1 1386.81 1197.39 136.94 o -6 12 1 362.33 388.94 89.14 o -5 12 1 2667.84 2786.86 154.37 o -4 12 1 1825.37 1799.15 151.20 o -3 12 1 986.26 1001.66 75.06 o -2 12 1 5415.14 5358.17 172.02 o -1 12 1 2174.98 2200.25 80.30 o 0 12 1 1322.48 1307.85 60.85 o 1 12 1 2409.89 2360.00 83.25 o 2 12 1 4812.30 4825.57 129.64 o 3 12 1 1081.45 1035.85 61.92 o 4 12 1 2207.87 2371.36 140.76 o 5 12 1 2646.18 2764.78 192.43 o 6 12 1 366.42 224.60 79.04 o 7 12 1 1215.65 1081.22 195.03 o -7 13 1 1173.03 844.42 172.40 o -6 13 1 706.10 951.22 121.48 o -5 13 1 1376.01 1591.36 146.20 o -4 13 1 1554.22 1576.41 114.12 o -3 13 1 2226.07 2254.93 115.80 o -2 13 1 3030.99 3034.08 162.60 o -1 13 1 4003.73 4119.22 130.29 o 0 13 1 2137.22 2147.94 82.30 o 1 13 1 4098.58 4133.42 120.46 o 2 13 1 3025.41 2966.79 99.83 o 3 13 1 2581.32 2626.52 124.26 o 4 13 1 1771.57 1690.10 118.57 o 5 13 1 1262.17 1227.76 130.94 o 6 13 1 749.72 787.05 168.15 o -6 14 1 1486.02 1419.13 209.27 o -5 14 1 947.54 788.10 113.15 o -4 14 1 648.99 757.26 108.85 o -3 14 1 4235.10 4308.13 243.68 o -2 14 1 2301.88 2350.24 120.39 o -1 14 1 1075.47 996.50 64.17 o 0 14 1 1061.41 1103.35 61.83 o 1 14 1 1148.20 1030.56 60.63 o 2 14 1 2851.47 2778.41 108.27 o 3 14 1 4164.10 4477.98 248.43 o 4 14 1 645.83 627.14 100.78 o 5 14 1 945.24 747.64 112.12 o 6 14 1 1010.64 934.06 180.80 o -4 15 1 898.72 709.60 104.36 o -3 15 1 764.65 767.13 148.16 o -2 15 1 942.43 914.12 113.81 o -1 15 1 1665.56 1671.10 104.97 o 0 15 1 1981.74 1803.07 99.91 o 1 15 1 1916.14 1909.29 126.53 o 2 15 1 781.88 780.06 92.53 o 3 15 1 1020.59 1042.30 153.49 o 4 15 1 919.57 838.03 165.65 o -3 16 1 17.40 18.13 84.94 o -2 16 1 2300.85 2280.28 178.34 o -1 16 1 1756.99 1839.11 159.40 o 0 16 1 11.11 81.99 54.40 o 1 16 1 1679.26 1487.46 120.86 o 2 16 1 2337.46 2334.06 186.83 o 3 16 1 26.46 -1.28 86.94 o 0 17 1 1251.01 1297.19 201.93 o 1 17 1 808.42 535.72 150.84 o 2 0 2 36654.97 34227.47 1471.73 o 3 0 2 40240.69 39662.81 982.70 o 4 0 2 8.75 13.51 16.44 o 5 0 2 13679.04 13744.93 259.72 o 6 0 2 4184.42 4105.59 117.17 o 7 0 2 1074.20 967.41 59.93 o 8 0 2 1269.76 1334.00 83.45 o 9 0 2 4862.88 4722.90 280.73 o 10 0 2 62.82 76.96 126.37 o -10 1 2 541.45 668.65 124.80 o -9 1 2 141.29 168.30 69.65 o -8 1 2 3390.02 3429.02 119.74 o -7 1 2 6898.77 6675.85 191.48 o -6 1 2 6675.42 6564.60 161.48 o -5 1 2 8663.95 8683.56 158.52 o -4 1 2 3573.33 3597.44 77.08 o -3 1 2 76.68 95.68 19.55 o -2 1 2 4074.55 3796.77 152.38 o 2 1 2 3769.95 3735.19 215.04 o 3 1 2 51.44 57.30 15.60 o 4 1 2 3053.24 3097.20 81.98 o 5 1 2 7033.40 7083.40 162.96 o 6 1 2 7847.44 7877.26 184.48 o 7 1 2 7215.48 7600.63 189.79 o 8 1 2 2826.03 2801.45 118.73 o 9 1 2 212.40 333.57 75.54 o 10 1 2 543.78 544.15 176.82 o -10 2 2 2418.85 2273.18 293.09 o -9 2 2 11.25 -20.15 64.54 o -8 2 2 4498.74 4443.04 139.97 o -7 2 2 1264.45 1307.70 68.77 o -6 2 2 5341.14 5367.69 154.54 o -5 2 2 2993.31 2912.14 78.05 o -4 2 2 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