data_2105801 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_length_a 4.0715(7) _cell_length_b 4.0715(7) _cell_length_c 21.901(4) _exptl_crystal_F_000 345 _reflns_d_resolution_high 0.7293 _cod_data_source_file bp5060IVsup5.hkl _cod_data_source_block IV #BEGIN Tags that were not found in dictionaries: _shelx_title ' ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 255.14 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'y, x, -z' 'x-y, -y, -z' '-x, -x+y, -z' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-y, -x, z' '-x+y, y, z' 'x, x-y, z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'y+2/3, x+1/3, -z+1/3' 'x-y+2/3, -y+1/3, -z+1/3' '-x+2/3, -x+y+1/3, -z+1/3' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-y+2/3, -x+1/3, z+1/3' '-x+y+2/3, y+1/3, z+1/3' 'x+2/3, x-y+1/3, z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' 'y+1/3, x+2/3, -z+2/3' 'x-y+1/3, -y+2/3, -z+2/3' '-x+1/3, -x+y+2/3, -z+2/3' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' '-y+1/3, -x+2/3, z+2/3' '-x+y+1/3, y+2/3, z+2/3' 'x+1/3, x-y+2/3, z+2/3' 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 _jana_refln_twin_domain -1 2 0 56344.70 55066.70 208.13 o 1 0 3 0 28585.20 29405.40 155.08 o 1 -2 4 0 22575.60 21710.80 184.73 o 1 -1 5 0 12560.10 12474.30 210.94 o 1 -1 1 1 12715.20 13259.70 86.73 o 1 0 2 1 9543.94 10005.10 76.96 o 1 -2 3 1 7539.65 7831.23 63.82 o 1 -4 4 1 4321.79 4278.53 147.64 o 1 -1 4 1 5106.80 5086.20 97.72 o 1 -3 5 1 3705.48 3630.53 152.75 o 1 0 1 2 18231.10 18072.40 88.48 o 1 -2 2 2 12477.60 13191.20 100.04 o 1 -1 3 2 8945.48 9110.61 73.94 o 1 -3 4 2 5444.26 5525.82 84.90 o 1 0 4 2 4479.33 4256.07 142.81 o 1 -2 5 2 3763.95 3777.88 121.86 o 1 -1 2 3 15334.80 15435.80 62.58 o 1 -3 3 3 9348.50 9350.38 110.33 o 1 0 3 3 9348.50 9499.84 125.17 o 1 -2 4 3 7691.08 7661.45 91.44 o 1 -4 5 3 4683.03 4375.94 148.00 o 1 -1 5 3 4683.03 4530.68 158.48 o 1 -1 1 4 70528.70 65098.30 245.75 o 1 0 2 4 42549.70 42001.60 189.01 o 1 -2 3 4 30553.00 31365.80 110.80 o 1 -4 4 4 15461.90 15928.10 230.70 o 1 -1 4 4 18906.60 18870.90 180.58 o 1 -3 5 4 12811.70 12691.40 211.07 o 1 0 1 5 7024.59 7067.05 67.31 o 1 -2 2 5 5857.88 6223.71 61.71 o 1 -1 3 5 4767.97 4842.07 51.55 o 1 -3 4 5 3323.14 3204.80 69.62 o 1 0 4 5 2848.76 2665.19 108.68 o 1 -2 5 5 2475.90 2387.68 102.37 o 1 0 0 6 22163.80 24154.50 327.28 o 1 -1 2 6 14781.90 15101.90 82.73 o 1 -3 3 6 8014.01 8103.54 92.85 o 1 0 3 6 8014.01 7891.71 90.46 o 1 -2 4 6 6381.43 6267.59 90.93 o 1 -4 5 6 3729.44 3571.53 177.33 o 1 -1 5 6 3729.44 3575.16 178.71 o 1 -1 1 7 21686.10 21974.80 128.32 o 1 0 2 7 15625.10 15657.20 118.16 o 1 -2 3 7 12260.30 12228.70 87.81 o 1 -4 4 7 6963.33 7024.12 132.59 o 1 -1 4 7 8277.84 8171.99 123.99 o 1 -3 5 7 5917.64 5837.83 149.49 o 1 0 1 8 49115.40 47428.10 223.75 o 1 -2 2 8 32614.80 33223.50 139.37 o 1 -1 3 8 24285.70 24554.40 144.53 o 1 -3 4 8 15443.60 15395.30 153.52 o 1 0 4 8 12713.40 12762.50 225.02 o 1 -2 5 8 10588.40 9931.35 176.90 o 1 0 0 9 4032.37 4435.51 115.30 o 1 -1 2 9 3670.31 3811.50 40.72 o 1 -3 3 9 2581.91 2440.67 54.80 o 1 0 3 9 2581.91 2555.62 68.14 o 1 -2 4 9 2208.95 2174.79 57.72 o 1 -4 5 9 1517.67 1357.83 119.75 o 1 -1 5 9 1517.67 1281.76 107.06 o 1 -1 1 10 18012.40 18162.30 146.79 o 1 0 2 10 12669.20 12709.90 127.01 o 1 -2 3 10 9583.39 9442.65 79.54 o 1 -4 4 10 5174.14 5052.78 142.46 o 1 -1 4 10 6207.94 5973.04 112.83 o 1 -3 5 10 4373.76 4127.37 160.90 o 1 0 1 11 20152.90 19925.70 159.92 o 1 -2 2 11 15362.50 14603.30 116.30 o 1 -1 3 11 12331.30 12614.50 110.67 o 1 -3 4 11 8476.51 8428.76 117.64 o 1 0 4 11 7156.26 7101.06 193.60 o 1 -2 5 11 6094.26 5753.68 187.55 o 1 0 0 12 35690.50 36170.50 303.71 o 1 -1 2 12 24988.20 25328.20 121.23 o 1 -3 3 12 15129.90 15323.70 144.05 o 1 0 3 12 15129.90 16200.80 201.00 o 1 -2 4 12 12332.20 12470.70 134.46 o 1 -1 1 13 2271.99 2262.64 62.76 o 1 0 2 13 1951.03 2052.92 55.78 o 1 -2 3 13 1666.49 1636.12 35.13 o 1 -4 4 13 1147.18 977.59 92.98 o 1 -1 4 13 1278.55 1207.63 51.62 o 1 0 1 14 16595.90 16617.30 143.43 o 1 -2 2 14 12431.70 12808.80 142.46 o 1 -1 3 14 9795.18 9845.86 102.23 o 1 -3 4 14 6592.37 6745.33 111.13 o 1 0 4 14 5536.74 5722.50 263.29 o 1 0 0 15 18370.40 18364.00 206.27 o 1 -1 2 15 14481.60 14924.10 115.93 o 1 -3 3 15 9797.15 10262.40 165.08 o 1 0 3 15 9797.15 10528.70 165.84 o 1 -2 4 15 8227.54 8519.57 136.29 o 1 -1 1 16 17109.00 15391.50 184.95 o 1 0 2 16 13210.60 14270.10 182.08 o 1 -2 3 16 10592.10 11273.80 127.00 o 1 -4 4 16 6087.65 4832.36 501.78 o 1 -1 4 16 7232.74 7705.17 136.79 o 1 0 1 17 1517.19 1361.45 53.79 o 1 -2 2 17 1310.04 1376.48 58.83 o 1 -1 3 17 1148.12 1181.01 43.09 o 1 -3 4 17 927.35 876.98 54.08 o 1 0 0 18 16791.50 16351.50 283.00 o 1 -1 2 18 13114.00 13027.90 139.10 o 1 -3 3 18 8712.53 9305.11 200.97 o 1 0 3 18 8712.53 9680.08 200.23 o 1 -2 4 18 7270.80 7625.88 163.75 o 1 -1 1 19 11617.30 10600.20 168.05 o 1 0 2 19 9576.35 9815.15 196.99 o 1 -2 3 19 8004.94 8843.05 140.30 o 1 -1 4 19 5753.79 6174.84 206.29 o 1 0 1 20 9207.53 8463.72 160.57 o 1 -2 2 20 7427.50 7463.52 185.07 o 1 -1 3 20 6125.65 6636.85 127.04 o 1 0 0 21 1345.49 1325.57 81.07 o 1 -1 2 21 1178.20 1103.37 48.97 o 1 -3 3 21 947.89 1082.94 121.20 o 1 0 3 21 947.89 954.74 82.78 o 1 -1 1 22 12705.00 12070.30 201.54 o 1 0 2 22 10391.50 9669.43 221.28 o 1 -2 3 22 8619.01 8779.90 182.50 o 1 0 1 23 7297.98 7257.57 156.68 o 1 -2 2 23 6145.28 5395.17 163.79 o 1 -1 3 23 5222.19 5045.02 161.05 o 1 0 0 24 5371.51 5099.35 225.93 o 1 -1 2 24 4451.84 4205.04 102.24 o 1 -1 1 25 1207.08 1177.97 68.74 o 1 0 2 25 1077.58 922.03 81.18 o 1 -2 3 25 972.87 863.65 158.78 o 1 0 1 26 10113.00 9924.53 201.34 o 1 -2 2 26 8425.83 6391.71 321.94 o 1 0 0 27 4394.47 4164.25 210.57 o 1 -1 2 27 3766.92 4078.51 178.18 o 1 -1 1 28 2642.38 2378.26 220.34 o 1 -1 1 1 475.86 450.97 9.81 o 2 0 2 1 357.18 386.53 14.52 o 2 -2 3 1 282.17 309.14 12.82 o 2 -4 4 1 161.74 267.86 39.88 o 2 -1 4 1 191.12 301.19 22.99 o 2 -3 5 1 138.68 400.74 49.40 o 2 0 1 2 682.29 626.28 13.60 o 2 -2 2 2 466.97 454.50 17.20 o 2 -1 3 2 334.78 349.48 13.10 o 2 -3 4 2 203.75 319.14 32.24 o 2 0 4 2 167.64 220.87 30.65 o 2 -2 5 2 140.87 305.13 44.18 o 2 -1 1 4 2639.52 2321.83 33.35 o 2 0 2 4 1592.41 1508.05 28.75 o 2 -2 3 4 1143.44 986.44 19.39 o 2 -4 4 4 578.66 581.46 43.29 o 2 -1 4 4 707.58 693.37 28.86 o 2 -3 5 4 479.47 521.36 39.76 o 2 0 1 5 262.89 241.77 11.44 o 2 -2 2 5 219.23 200.09 16.02 o 2 -1 3 5 178.44 210.91 11.33 o 2 -3 4 5 124.37 204.08 23.99 o 2 0 4 5 106.61 347.04 43.39 o 2 -2 5 5 92.66 745.58 51.50 o 2 -1 1 7 811.59 683.16 25.80 o 2 0 2 7 584.77 566.99 19.42 o 2 -2 3 7 458.84 447.18 19.41 o 2 -4 4 7 260.60 567.10 51.79 o 2 -1 4 7 309.80 385.25 30.68 o 2 -3 5 7 221.47 578.55 57.55 o 2 0 1 8 1838.13 2095.71 43.93 o 2 -2 2 8 1220.60 955.12 27.97 o 2 -1 3 8 908.89 761.14 22.95 o 2 -3 4 8 577.97 570.15 35.59 o 2 0 4 8 475.79 516.72 45.07 o 2 -2 5 8 396.27 389.39 41.91 o 2 -1 1 10 674.11 1229.78 42.47 o 2 0 2 10 474.14 488.35 18.73 o 2 -2 3 10 358.66 564.35 25.34 o 2 -4 4 10 193.64 219.80 29.77 o 2 -1 4 10 232.33 259.38 19.82 o 2 -3 5 10 163.69 349.41 48.32 o 2 0 1 11 754.22 1113.54 39.25 o 2 -2 2 11 574.94 459.46 23.45 o 2 -1 3 11 461.50 426.16 17.26 o 2 -3 4 11 317.23 257.95 21.40 o 2 0 4 11 267.82 324.13 35.91 o 2 -2 5 11 228.08 209.24 46.70 o 2 -1 1 13 85.03 146.37 13.50 o 2 0 2 13 73.02 110.64 12.75 o 2 -2 3 13 62.37 101.91 12.65 o 2 -4 4 13 42.93 87.39 33.10 < 2 -1 4 13 47.85 80.70 12.12 o 2 -3 5 13 38.99 22.19 22.35 < 2 0 1 14 621.10 911.15 37.97 o 2 -2 2 14 465.25 618.22 35.76 o 2 -1 3 14 366.58 355.22 18.29 o 2 -3 4 14 246.72 175.40 20.42 o 2 0 4 14 207.21 201.61 45.41 o 2 -1 1 16 640.30 1007.55 40.81 o 2 0 2 16 494.40 620.23 37.71 o 2 -2 3 16 396.40 340.37 21.91 o 2 -1 4 16 270.68 238.11 22.34 o 2 0 1 17 56.78 147.51 20.38 o 2 -2 2 17 49.03 121.66 21.16 o 2 -1 3 17 42.97 106.10 14.05 o 2 -3 4 17 34.71 110.81 21.72 o 2 -1 1 19 434.77 773.93 38.88 o 2 0 2 19 358.39 421.61 40.23 o 2 -2 3 19 299.58 330.99 26.00 o 2 -1 4 19 215.33 193.63 36.52 o 2 0 1 20 344.59 696.16 46.31 o 2 -2 2 20 277.97 411.94 42.14 o 2 -1 3 20 229.25 300.20 28.91 o 2 -3 4 20 162.49 318.75 74.50 o 2 -1 1 22 475.48 637.58 46.27 o 2 0 2 22 388.90 551.35 54.32 o 2 -2 3 22 322.56 436.36 38.16 o 2 0 1 23 273.12 470.16 39.51 o 2 -2 2 23 229.99 301.08 41.12 o 2 -1 3 23 195.44 159.36 41.04 o 2 -1 1 25 45.17 141.76 21.73 o 2 0 2 25 40.33 56.53 28.39 < 2 -2 3 25 36.41 108.57 48.62 < 2 0 1 26 378.48 392.50 39.43 o 2 -2 2 26 315.33 642.24 105.62 o 2 -1 1 28 98.89 181.99 46.94 o 2 0 1 29 46.80 77.91 43.45 < 2