data_2239657 _cell_angle_alpha 70.685 _cell_angle_beta 83.398 _cell_angle_gamma 63.050 _cell_length_a 10.2044 _cell_length_b 11.1242 _cell_length_c 11.3901 _exptl_crystal_F_000 558.00 _reflns_d_resolution_high 0.7800 _cod_data_source_file is5356Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' sbtppcl2 in P -1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 131.79 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -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 1240.38 996.09 157.49 o 3 0 0 379.44 467.50 14.15 o 4 0 0 6969.00 6968.50 1244.82 o 5 0 0 724.50 784.39 387.14 o 6 0 0 170.85 269.18 16.72 o 7 0 0 260.17 249.96 13.68 o 8 0 0 2331.66 2338.48 174.14 o 9 0 0 52.74 67.35 4.70 o 10 0 0 594.52 570.33 57.62 o 11 0 0 18.81 40.90 8.84 o -11 1 0 48.89 70.52 12.58 o -10 1 0 4.38 6.07 3.57 o -9 1 0 1794.08 1814.52 132.51 o -8 1 0 44.95 35.74 2.97 o -7 1 0 562.22 595.11 48.89 o -6 1 0 59.31 296.36 53.60 o -5 1 0 3177.55 2927.25 244.23 o -4 1 0 117.06 86.20 25.30 o -3 1 0 2280.49 2193.00 171.47 o -2 1 0 490.36 443.44 37.51 o 2 1 0 11.33 43.79 1.74 o 3 1 0 4523.80 4188.34 162.81 o 4 1 0 717.58 745.60 123.72 o 5 1 0 4092.53 4477.19 140.49 o 6 1 0 923.01 811.50 55.56 o 7 1 0 423.32 421.68 25.85 o 8 1 0 49.30 57.68 5.03 o 9 1 0 1953.30 1944.96 175.87 o 10 1 0 88.98 181.82 15.34 o 11 1 0 49.46 44.86 4.22 o 12 1 0 2.86 11.95 6.40 o -10 2 0 326.26 305.85 28.49 o -9 2 0 57.30 55.47 5.36 o -8 2 0 870.23 959.86 68.02 o -7 2 0 13.35 73.58 6.86 o -6 2 0 325.52 353.34 24.73 o -5 2 0 4.60 2.33 0.92 o -4 2 0 6721.05 7634.90 559.75 o -3 2 0 6.30 0.94 0.74 o -2 2 0 3016.13 2412.47 313.27 o -1 2 0 843.48 1026.32 53.19 o 0 2 0 5584.42 3960.80 474.09 o 1 2 0 410.40 445.60 29.47 o 2 2 0 260.26 252.77 10.99 o 3 2 0 3218.94 3357.42 178.89 o 4 2 0 3703.33 4287.66 143.76 o 5 2 0 10.30 16.80 2.36 o 6 2 0 2867.81 3092.14 127.22 o 7 2 0 5.62 10.28 2.08 o 8 2 0 1093.10 1163.96 85.42 o 9 2 0 246.31 395.92 54.81 o 10 2 0 1118.29 1146.82 74.96 o 11 2 0 18.22 13.46 3.73 o 12 2 0 156.29 125.37 34.25 o -10 3 0 11.50 9.54 10.59 o -9 3 0 476.35 477.59 81.76 o -8 3 0 123.18 133.35 12.61 o -7 3 0 248.13 336.00 32.41 o -6 3 0 371.49 441.45 26.75 o -5 3 0 1614.37 1617.61 78.38 o -4 3 0 18.29 5.76 1.51 o -3 3 0 2348.29 2212.93 128.32 o -2 3 0 79.26 245.81 88.39 o -1 3 0 4902.45 5230.68 312.50 o 0 3 0 3452.69 2703.55 141.56 o 1 3 0 8225.88 8308.40 740.48 o 2 3 0 419.70 453.76 13.37 o 4 3 0 50.19 79.94 131.89 o 5 3 0 9652.00 10774.42 711.43 o 6 3 0 273.82 289.07 18.24 o 7 3 0 422.86 409.69 26.18 o 8 3 0 21.62 35.13 5.80 o 9 3 0 2428.95 2609.44 188.91 o 10 3 0 310.99 276.30 17.67 o 11 3 0 512.64 429.44 32.49 o 12 3 0 8.93 7.02 4.87 o -9 4 0 52.75 47.64 9.25 o -8 4 0 299.25 354.50 13.99 o -7 4 0 25.65 32.48 11.47 o -6 4 0 189.79 193.40 26.84 o -5 4 0 1202.48 1144.63 124.46 o -4 4 0 4355.11 4407.26 505.69 o -2 4 0 439.71 400.64 38.86 o -1 4 0 3578.80 3502.31 735.27 o 0 4 0 9658.93 8850.04 419.47 o 1 4 0 12.53 26.99 4.43 o 2 4 0 4002.31 4104.39 120.60 o 3 4 0 2.66 12.40 111.04 o 4 4 0 6865.74 7509.29 203.78 o 5 4 0 700.51 661.63 23.35 o 6 4 0 1398.19 1388.10 67.86 o 7 4 0 85.47 87.21 11.04 o 8 4 0 1179.68 1148.63 68.60 o 9 4 0 8.81 11.96 2.82 o 10 4 0 843.37 776.29 48.30 o 11 4 0 34.82 38.84 4.61 o 12 4 0 160.42 154.51 19.76 o -8 5 0 27.89 36.37 9.21 o -7 5 0 338.00 384.55 61.69 o -6 5 0 296.18 222.24 14.37 o -5 5 0 1922.01 1836.58 270.37 o -4 5 0 362.19 496.61 66.44 o -3 5 0 2822.99 2841.75 222.77 o -2 5 0 271.60 215.87 22.47 o -1 5 0 749.77 697.08 115.00 o 0 5 0 280.08 194.96 11.33 o 1 5 0 8818.52 8718.20 1210.60 o 2 5 0 660.81 1113.29 142.23 o 3 5 0 4952.77 5431.08 146.72 o 4 5 0 178.40 222.40 5.98 o 5 5 0 8219.05 8729.94 301.42 o 6 5 0 688.97 647.42 19.68 o 7 5 0 128.42 202.03 7.43 o 8 5 0 4.27 10.36 5.75 o 9 5 0 1061.26 923.17 71.08 o 10 5 0 221.05 249.99 16.49 o 11 5 0 24.14 40.70 4.85 o 12 5 0 30.22 31.76 6.17 o -7 6 0 2.55 -2.93 15.49 o -6 6 0 198.51 182.31 13.33 o -5 6 0 195.93 203.18 15.77 o -4 6 0 3074.91 2930.43 257.22 o -3 6 0 335.44 302.23 39.76 o -2 6 0 19.73 93.19 24.83 o -1 6 0 268.09 235.01 16.49 o 0 6 0 3614.76 3548.05 161.93 o 1 6 0 2074.72 3298.48 428.07 o 2 6 0 1452.89 1608.16 184.46 o 3 6 0 182.23 152.54 21.78 o 4 6 0 4426.19 4769.44 124.87 o 5 6 0 43.71 45.38 3.35 o 6 6 0 1849.59 2244.83 78.11 o 7 6 0 944.69 1003.94 59.18 o 8 6 0 1030.12 1021.44 35.80 o 9 6 0 192.50 186.00 11.09 o 10 6 0 396.98 428.88 27.31 o 11 6 0 13.47 12.19 3.63 o 12 6 0 251.61 225.63 13.97 o -6 7 0 1.51 14.96 5.61 o -5 7 0 163.59 122.58 9.19 o -4 7 0 182.34 191.07 13.78 o -3 7 0 168.70 165.88 15.83 o -2 7 0 8.28 1.88 3.32 o -1 7 0 645.15 679.59 54.96 o 0 7 0 445.96 582.62 25.77 o 1 7 0 1256.56 1312.01 39.56 o 2 7 0 97.25 85.69 13.51 o 3 7 0 743.65 669.12 67.74 o 4 7 0 69.70 51.31 7.22 o 5 7 0 1558.63 1639.48 140.37 o 6 7 0 245.01 299.27 45.97 o 7 7 0 227.14 207.43 6.71 o 8 7 0 0.31 32.35 7.00 o 9 7 0 1113.19 1087.93 66.18 o 10 7 0 223.01 192.65 11.35 o 11 7 0 624.18 628.57 25.62 o 12 7 0 0.22 3.96 4.20 o -5 8 0 59.23 67.53 12.71 o -4 8 0 328.26 348.78 25.00 o -3 8 0 359.00 329.35 34.82 o -2 8 0 216.98 226.98 22.92 o -1 8 0 7.35 46.20 10.62 o 0 8 0 1060.96 1142.29 37.40 o 1 8 0 315.00 390.96 15.23 o 2 8 0 1091.09 974.46 43.98 o 3 8 0 61.99 50.37 3.96 o 4 8 0 458.94 405.57 68.74 o 5 8 0 1208.90 1516.34 192.75 o 6 8 0 1968.63 1883.92 44.44 o 7 8 0 108.78 120.96 10.58 o 8 8 0 210.86 239.10 12.96 o 9 8 0 57.47 61.62 6.73 o 10 8 0 1030.65 1013.31 62.09 o 11 8 0 139.39 121.56 11.66 o 12 8 0 72.47 72.84 7.34 o -4 9 0 123.88 95.29 13.35 o -3 9 0 549.51 499.59 41.70 o -2 9 0 363.25 417.18 30.21 o -1 9 0 264.81 252.34 9.96 o 0 9 0 277.84 301.89 10.39 o 1 9 0 2359.08 2541.43 76.43 o 2 9 0 580.16 611.77 20.28 o 3 9 0 75.43 74.80 10.97 o 4 9 0 61.84 72.76 11.77 o 5 9 0 897.68 857.17 58.40 o 6 9 0 1022.91 1038.22 27.34 o 7 9 0 413.49 411.50 16.37 o 8 9 0 80.57 90.59 7.04 o 9 9 0 660.82 693.49 45.40 o 10 9 0 835.86 841.31 39.81 o 11 9 0 403.80 390.57 25.68 o 12 9 0 29.31 27.99 6.46 o -3 10 0 351.14 388.65 42.47 o -2 10 0 191.47 177.38 7.24 o -1 10 0 66.79 69.67 6.69 o 0 10 0 276.68 307.65 10.17 o 1 10 0 522.86 489.31 18.22 o 2 10 0 1025.67 1039.01 36.50 o 3 10 0 708.55 989.84 42.65 o 4 10 0 483.34 469.41 90.28 o 5 10 0 109.01 144.25 20.17 o 6 10 0 78.54 56.88 3.84 o 7 10 0 82.19 103.73 7.47 o 8 10 0 152.88 163.36 47.11 o 9 10 0 209.83 250.48 9.95 o 10 10 0 540.33 533.99 30.37 o 11 10 0 144.74 138.92 22.93 o 12 10 0 52.01 40.65 9.43 o -2 11 0 207.29 190.82 26.76 o -1 11 0 204.66 267.56 12.95 o 0 11 0 162.69 148.92 6.32 o 1 11 0 374.52 305.32 33.95 o 2 11 0 308.26 592.14 48.14 o 3 11 0 174.00 209.33 13.42 o 4 11 0 310.75 302.00 58.40 o 5 11 0 482.49 488.12 17.90 o 6 11 0 518.15 477.17 38.61 o 7 11 0 331.20 295.13 12.16 o 8 11 0 31.79 50.11 13.56 o 9 11 0 448.57 412.34 28.46 o 10 11 0 320.37 263.47 12.62 o 11 11 0 356.56 348.14 50.82 o 0 12 0 184.12 225.31 17.98 o 1 12 0 338.46 417.45 33.59 o 2 12 0 317.73 310.17 16.86 o 3 12 0 128.38 138.54 25.67 o 4 12 0 93.28 108.21 29.99 o 5 12 0 129.86 116.71 6.86 o 6 12 0 295.17 264.30 19.75 o 7 12 0 108.58 213.87 42.33 o 8 12 0 395.58 294.89 35.59 o 9 12 0 210.33 174.88 25.79 o 10 12 0 322.16 285.29 47.76 o 3 13 0 191.42 214.06 12.64 o 4 13 0 45.29 47.33 16.62 o 5 13 0 138.11 130.16 8.02 o 6 13 0 223.44 406.54 28.84 o 7 13 0 286.49 215.72 26.58 o 8 13 0 44.35 54.29 72.25 o -7 -13 1 176.58 137.11 15.61 o -6 -13 1 182.64 181.16 9.72 o -5 -13 1 104.28 107.14 7.77 o -9 -12 1 120.71 130.57 18.27 o -8 -12 1 179.73 166.95 12.81 o -7 -12 1 125.59 104.79 8.25 o -6 -12 1 261.97 270.01 17.91 o -5 -12 1 144.75 121.42 8.95 o -4 -12 1 81.67 192.10 19.48 o -3 -12 1 129.82 100.41 12.73 o -2 -12 1 200.52 217.83 9.49 o -1 -12 1 315.97 359.39 26.02 o -10 -11 1 490.65 461.52 22.86 o -9 -11 1 197.02 167.29 31.03 o -8 -11 1 105.60 79.13 9.76 o -7 -11 1 584.03 526.15 33.96 o -6 -11 1 917.01 678.28 96.26 o -5 -11 1 221.50 441.88 31.95 o -4 -11 1 53.60 69.20 5.66 o -3 -11 1 43.41 26.20 7.73 o -2 -11 1 369.35 399.14 14.79 o -1 -11 1 247.49 288.89 13.37 o 0 -11 1 130.33 104.51 5.81 o 1 -11 1 144.72 145.27 11.30 o -11 -10 1 66.56 76.71 10.20 o -10 -10 1 94.19 108.57 6.66 o -9 -10 1 139.59 124.20 7.15 o -8 -10 1 160.39 140.34 8.26 o -7 -10 1 852.19 757.48 68.93 o -6 -10 1 438.18 768.48 139.64 o -5 -10 1 403.87 358.98 45.25 o -4 -10 1 17.21 16.10 5.79 o -3 -10 1 519.08 587.00 36.70 o -2 -10 1 826.33 1002.16 47.61 o -1 -10 1 553.46 584.91 21.44 o 0 -10 1 83.09 160.75 17.25 o 1 -10 1 69.79 74.24 5.82 o 2 -10 1 160.76 149.53 12.99 o 3 -10 1 437.40 439.04 70.28 o -12 -9 1 54.14 71.62 9.51 o -11 -9 1 59.89 61.62 5.25 o -10 -9 1 263.35 238.42 19.87 o -9 -9 1 31.50 47.96 4.45 o -8 -9 1 255.43 266.06 7.89 o -7 -9 1 354.84 477.23 69.86 o -6 -9 1 932.39 875.18 83.73 o -5 -9 1 42.96 65.11 5.91 o -4 -9 1 29.61 47.32 6.21 o -3 -9 1 1.21 2.50 3.15 o -2 -9 1 930.95 1043.11 39.47 o -1 -9 1 1396.37 1927.57 136.36 o 0 -9 1 761.56 780.14 23.18 o 1 -9 1 218.94 183.53 9.54 o 2 -9 1 169.02 174.96 8.72 o 3 -9 1 310.55 292.21 15.84 o 4 -9 1 234.88 195.10 12.50 o -12 -8 1 8.68 12.94 6.45 o -11 -8 1 174.73 165.48 15.24 o -10 -8 1 151.37 153.93 13.27 o -9 -8 1 628.53 637.94 27.33 o -8 -8 1 434.71 523.47 28.85 o -7 -8 1 813.79 949.23 112.58 o -6 -8 1 982.98 943.26 35.12 o -5 -8 1 1647.61 1562.25 101.74 o -4 -8 1 161.75 166.03 12.80 o -3 -8 1 120.08 175.50 7.10 o -2 -8 1 96.39 520.33 63.52 o -1 -8 1 902.23 1002.74 67.64 o 0 -8 1 647.89 605.05 16.37 o 1 -8 1 368.06 372.94 11.50 o 2 -8 1 236.67 250.01 16.33 o 3 -8 1 818.07 734.57 66.98 o 4 -8 1 387.14 463.03 36.35 o 5 -8 1 160.96 121.48 15.05 o -12 -7 1 71.36 72.31 5.48 o -11 -7 1 404.86 373.46 19.80 o -10 -7 1 697.72 671.12 36.00 o -9 -7 1 121.54 144.79 15.16 o -8 -7 1 402.88 542.09 24.56 o -7 -7 1 131.10 148.30 4.90 o -6 -7 1 1503.71 1540.43 49.21 o -5 -7 1 264.10 222.97 10.86 o -4 -7 1 1297.09 1255.53 63.43 o -3 -7 1 1164.39 2106.54 175.25 o -2 -7 1 761.85 816.23 102.74 o -1 -7 1 223.32 240.64 18.32 o 0 -7 1 601.34 533.12 27.27 o 1 -7 1 3.69 4.11 1.89 o 2 -7 1 836.33 792.37 59.18 o 3 -7 1 55.16 156.22 18.38 o 4 -7 1 393.95 369.07 41.25 o 5 -7 1 35.94 35.78 6.76 o 6 -7 1 58.58 53.33 15.87 o -12 -6 1 194.12 176.55 16.97 o -11 -6 1 402.93 342.49 25.65 o -10 -6 1 482.53 394.42 21.83 o -9 -6 1 1159.55 1327.46 36.97 o -8 -6 1 4.33 11.28 3.84 o -7 -6 1 1534.51 1556.09 51.16 o -6 -6 1 423.62 461.61 16.27 o -5 -6 1 2825.33 2816.62 110.76 o -4 -6 1 130.81 169.63 11.87 o -3 -6 1 107.55 150.01 34.90 o -2 -6 1 683.23 624.46 22.16 o -1 -6 1 3475.93 3494.71 132.85 o 0 -6 1 30.23 18.75 2.80 o 1 -6 1 223.80 234.71 20.51 o 2 -6 1 0.70 85.82 14.24 o 3 -6 1 1104.16 1138.56 99.42 o 4 -6 1 216.94 177.22 23.83 o 5 -6 1 100.87 109.95 15.91 o 6 -6 1 1.34 8.68 5.52 o -12 -5 1 205.21 143.34 20.94 o -11 -5 1 225.25 217.59 21.41 o -10 -5 1 1367.15 1369.22 90.03 o -9 -5 1 2.41 9.70 5.35 o -8 -5 1 270.72 295.56 12.42 o -7 -5 1 73.58 197.43 7.75 o -6 -5 1 4577.25 4850.41 205.88 o -5 -5 1 1512.01 1665.03 77.17 o -4 -5 1 3699.26 4179.75 135.99 o -3 -5 1 330.05 369.08 10.47 o -2 -5 1 6180.65 7200.41 247.30 o -1 -5 1 841.33 807.08 35.33 o 0 -5 1 2111.89 2071.53 189.18 o 1 -5 1 151.64 575.22 168.94 o 2 -5 1 983.03 1035.03 110.54 o 3 -5 1 1269.90 1048.84 136.29 o 4 -5 1 627.92 558.37 69.37 o 5 -5 1 122.87 119.57 16.77 o 6 -5 1 497.13 469.25 45.78 o 7 -5 1 364.10 413.26 23.13 o -12 -4 1 0.15 3.44 4.46 o -11 -4 1 493.02 401.35 55.05 o -10 -4 1 126.73 148.02 8.50 o -9 -4 1 622.35 693.89 44.09 o -8 -4 1 254.88 286.81 9.34 o -7 -4 1 410.98 388.70 24.10 o -6 -4 1 1020.34 1053.14 51.87 o -5 -4 1 4026.65 5725.30 148.38 o -4 -4 1 176.31 164.58 8.65 o -3 -4 1 3296.90 3205.35 78.78 o -2 -4 1 416.01 503.81 88.27 o -1 -4 1 11558.29 12553.51 585.99 o 0 -4 1 902.86 1421.12 440.26 o 1 -4 1 3464.65 2978.29 825.75 o 2 -4 1 247.82 189.14 34.85 o 3 -4 1 829.63 779.26 75.34 o 4 -4 1 1647.05 1630.33 139.68 o 5 -4 1 1534.26 1714.54 106.23 o 6 -4 1 106.89 105.10 5.42 o 7 -4 1 816.10 961.27 77.54 o 8 -4 1 226.23 189.78 13.73 o 9 -4 1 470.84 502.62 94.29 o -12 -3 1 145.01 122.50 16.85 o -11 -3 1 174.41 139.08 9.40 o -10 -3 1 751.20 783.90 56.43 o -9 -3 1 0.25 22.34 3.81 o -8 -3 1 1047.68 855.82 74.61 o -7 -3 1 0.09 2.13 2.20 o -6 -3 1 2243.35 2804.73 97.10 o -5 -3 1 34.63 70.28 60.85 o -4 -3 1 4288.22 4315.13 153.98 o -3 -3 1 173.48 598.69 52.04 o -2 -3 1 1927.45 1821.76 48.00 o -1 -3 1 568.85 583.96 76.95 o 1 -3 1 91.60 93.18 5.28 o 2 -3 1 500.62 615.34 47.44 o 3 -3 1 45.37 18.80 1.71 o 4 -3 1 2486.32 2124.50 266.45 o 5 -3 1 31.26 207.32 15.36 o 6 -3 1 660.52 648.29 40.10 o 7 -3 1 210.25 245.98 1555.71 o 8 -3 1 1149.83 1381.24 60.53 o 9 -3 1 17.14 11.25 5.39 o -12 -2 1 1.45 18.25 13.18 o -11 -2 1 129.99 127.36 24.55 o -10 -2 1 323.25 322.96 26.42 o -9 -2 1 2599.44 2404.07 171.10 o -8 -2 1 0.03 2.44 1.92 o -7 -2 1 542.36 488.29 31.42 o -6 -2 1 56.53 71.55 24.88 o -5 -2 1 10324.23 10804.05 533.31 o -4 -2 1 695.91 752.06 42.15 o -3 -2 1 3364.88 3257.99 127.31 o -2 -2 1 424.02 395.74 13.91 o 1 -2 1 2102.24 1900.56 124.39 o 2 -2 1 216.86 245.46 13.25 o 3 -2 1 2640.79 2449.21 137.15 o 5 -2 1 1477.44 1457.03 63.50 o 6 -2 1 61.43 53.24 2.83 o 7 -2 1 534.36 522.26 26.97 o 8 -2 1 97.52 104.87 5.18 o 9 -2 1 877.88 1013.22 71.85 o 10 -2 1 4.71 14.24 6.08 o -12 -1 1 198.24 192.85 29.05 o -11 -1 1 5.05 1.21 5.33 o -10 -1 1 513.35 396.95 35.50 o -9 -1 1 106.57 120.51 12.75 o -8 -1 1 1284.46 1226.57 76.97 o -7 -1 1 183.57 243.00 11.57 o -6 -1 1 1899.44 1789.92 131.08 o -5 -1 1 32.13 94.59 14.86 o -3 -1 1 9600.83 10886.11 547.45 o -1 -1 1 257.46 210.44 7.52 o 2 -1 1 858.40 718.72 39.04 o 3 -1 1 2511.65 2455.70 193.68 o 4 -1 1 3770.23 3668.21 165.05 o 5 -1 1 43.28 47.33 3.75 o 6 -1 1 725.93 776.08 45.97 o 7 -1 1 90.61 102.03 10.33 o 8 -1 1 1229.90 1445.37 148.09 o 9 -1 1 132.34 180.26 13.36 o 10 -1 1 361.82 397.82 37.69 o 11 -1 1 0.24 -7.41 7.41 o -11 0 1 454.42 389.31 46.28 o -10 0 1 211.67 187.78 13.98 o -9 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