data_refine_set # _audit.revision_id 1_0 _audit.creation_date ? _audit.update_record 'Initial release' # _entry.id refine_set # _cell.entry_id refine_set _cell.length_a 65.6450 _cell.length_b 65.6450 _cell.length_c 34.4670 _cell.angle_alpha 90.0000 _cell.angle_beta 90.0000 _cell.angle_gamma 120.0000 # _symmetry.entry_id refine_set _symmetry.Int_Tables_number 145 _symmetry.space_group_name_H-M 'P 32' # loop_ _symmetry_equiv.id _symmetry_equiv.pos_as_xyz 1 'X, Y, Z' 2 '-Y, X-Y, Z+2/3' 3 '-X+Y, -X, Z+1/3' # _reflns.entry_id refine_set _reflns.d_resolution_high 2.296 _reflns.d_resolution_low 56.888 _reflns.limit_h_max 24 _reflns.limit_h_min 0 _reflns.limit_k_max 24 _reflns.limit_k_min 0 _reflns.limit_l_max 15 _reflns.limit_l_min -14 _reflns.number_all 7411 _reflns.number_obs 7166 # loop_ _diffrn_radiation_wavelength.id _diffrn_radiation_wavelength.wavelength 1 1.54000 # _exptl_crystal.id 1 # _reflns_scale.group_code 1 # loop_ _refln.wavelength_id _refln.crystal_id _refln.scale_group_code _refln.index_h _refln.index_k _refln.index_l _refln.status _refln.F_meas_au _refln.F_meas_sigma_au 1 1 1 0 0 3 x ? ? 1 1 1 0 0 6 x ? ? 1 1 1 0 0 9 x ? ? 1 1 1 0 0 12 x ? ? 1 1 1 0 0 15 x ? ? 1 1 1 0 1 -14 o 115.1 6.9 1 1 1 0 1 -13 o 68.2 9.1 1 1 1 0 1 -12 o 75.0 10.9 1 1 1 0 1 -11 x ? ? 1 1 1 0 1 -10 x ? ? 1 1 1 0 1 -9 x ? ? 1 1 1 0 1 -8 x ? ? 1 1 1 0 1 -7 x ? ? 1 1 1 0 1 -6 x ? ? 1 1 1 0 1 -5 x ? ? 1 1 1 0 1 -4 x ? ? 1 1 1 0 1 -3 x ? ? 1 1 1 0 1 -2 o 189.1 5.7 1 1 1 0 1 -1 x ? ? 1 1 1 0 1 0 x ? ? 1 1 1 0 1 1 x ? ? 1 1 1 0 1 2 x ? ? 1 1 1 0 1 3 x ? ? 1 1 1 0 1 4 x ? ? 1 1 1 0 1 5 x ? ? 1 1 1 0 1 6 x ? ? 1 1 1 0 1 7 x ? ? 1 1 1 0 1 8 x ? ? 1 1 1 0 1 9 x ? ? 1 1 1 0 1 10 x ? ? 1 1 1 0 1 11 x ? ? 1 1 1 0 1 12 x ? ? 1 1 1 0 1 13 o 63.3 6.6 1 1 1 0 1 14 o 51.9 8.4 1 1 1 0 2 -14 o 58.6 13.9 1 1 1 0 2 -13 o 109.9 5.6 1 1 1 0 2 -12 f 177.1 6.6 1 1 1 0 2 -11 o 122.4 5.7 1 1 1 0 2 -10 o 247.7 6.5 1 1 1 0 2 -9 o 225.0 7.0 1 1 1 0 2 -8 x ? ? 1 1 1 0 2 -7 o 227.8 6.5 1 1 1 0 2 -6 o 89.5 3.7 1 1 1 0 2 -5 o 118.1 3.8 1 1 1 0 2 -4 o 356.1 8.5 1 1 1 0 2 -3 o 206.2 4.0 1 1 1 0 2 -2 o 277.1 5.3 1 1 1 0 2 -1 x ? ? 1 1 1 0 2 0 x ? ? 1 1 1 0 2 1 x ? ? 1 1 1 0 2 2 o 232.8 4.5 1 1 1 0 2 3 x ? ? 1 1 1 0 2 4 x ? ? 1 1 1 0 2 5 x ? ? 1 1 1 0 2 6 x ? ? 1 1 1 0 2 7 x ? ? 1 1 1 0 2 8 x ? ? 1 1 1 0 2 9 x ? ? 1 1 1 0 2 10 x ? ? 1 1 1 0 2 11 o 390.6 9.0 1 1 1 0 2 12 o 73.5 7.5 1 1 1 0 2 13 o 102.2 4.7 1 1 1 0 2 14 o 27.8 10.7 1 1 1 0 3 -14 o 106.5 6.5 1 1 1 0 3 -13 f 222.5 6.7 1 1 1 0 3 -12 o 125.4 5.2 1 1 1 0 3 -11 o 221.3 5.8 1 1 1 0 3 -10 o 221.3 6.4 1 1 1 0 3 -9 o 201.0 6.0 1 1 1 0 3 -8 f 202.4 5.8 1 1 1 0 3 -7 o 25.8 9.7 1 1 1 0 3 -6 o 205.5 5.1 1 1 1 0 3 -5 o 135.3 3.5 1 1 1 0 3 -4 o 261.9 4.5 1 1 1 0 3 -3 o 377.2 7.2 1 1 1 0 3 -2 o 152.3 3.1 1 1 1 0 3 -1 o 116.5 2.2 1 1 1 0 3 0 x ? ? 1 1 1 0 3 1 o 83.6 1.4 1 1 1 0 3 2 o 148.3 1.9 1 1 1 0 3 3 o 65.4 3.6 1 1 1 0 3 4 o 188.6 3.2 1 1 1 0 3 5 o 105.5 3.4 1 1 1 0 3 6 x ? ? 1 1 1 0 3 7 x ? ? 1 1 1 0 3 8 x ? ? 1 1 1 0 3 9 o 362.9 6.8 1 1 1 0 3 10 o 152.8 5.2 1 1 1 0 3 11 o 86.3 4.8 1 1 1 0 3 12 o 74.1 7.6 1 1 1 0 3 13 o 69.1 6.3 1 1 1 0 3 14 o 85.6 5.8 1 1 1 0 4 -14 o 34.5 12.5 1 1 1 0 4 -13 o 148.5 6.9 1 1 1 0 4 -12 o 71.4 9.0 1 1 1 0 4 -11 o 122.9 6.5 1 1 1 0 4 -10 f 79.2 7.0 1 1 1 0 4 -9 o 122.3 5.3 1 1 1 0 4 -8 o 166.9 6.0 1 1 1 0 4 -7 o 157.1 5.0 1 1 1 0 4 -6 o 110.3 3.7 1 1 1 0 4 -5 f 45.2 4.4 1 1 1 0 4 -4 o 253.0 4.3 1 1 1 0 4 -3 x ? ? 1 1 1 0 4 -2 o 130.4 2.7 1 1 1 0 4 -1 o 208.5 4.1 1 1 1 0 4 0 f 292.8 9.3 1 1 1 0 4 1 o 163.6 2.2 1 1 1 0 4 2 o 121.5 1.9 1 1 1 0 4 3 o 271.5 5.7 1 1 1 0 4 4 o 111.0 2.3 1 1 1 0 4 5 o 206.1 3.7 1 1 1 0 4 6 o 180.9 4.9 1 1 1 0 4 7 o 211.8 3.9 1 1 1 0 4 8 o 201.0 4.3 1 1 1 0 4 9 o 118.2 4.2 1 1 1 0 4 10 o 331.4 5.8 1 1 1 0 4 11 o 94.9 4.5 1 1 1 0 4 12 o 55.2 10.0 1 1 1 0 4 13 o 125.8 4.4 1 1 1 0 4 14 o 39.9 13.2 1 1 1 0 5 -14 o 76.0 11.5 1 1 1 0 5 -13 o 28.7 11.8 1 1 1 0 5 -12 o 170.3 5.8 1 1 1 0 5 -11 o 132.5 6.2 1 1 1 0 5 -10 f 108.4 6.3 1 1 1 0 5 -9 o 210.3 6.0 1 1 1 0 5 -8 o 493.2 12.2 1 1 1 0 5 -7 o 61.2 7.3 1 1 1 0 5 -6 o 191.8 3.5 1 1 1 0 5 -5 o 272.5 4.8 1 1 1 0 5 -4 o 236.4 5.8 1 1 1 0 5 -3 o 186.2 3.4 1 1 1 0 5 -2 o 111.4 2.4 1 1 1 0 5 -1 o 42.2 3.2 1 1 1 0 5 0 o 247.3 7.4 1 1 1 0 5 1 o 67.5 1.2 1 1 1 0 5 2 o 149.7 2.1 1 1 1 0 5 3 o 62.2 1.5 1 1 1 0 5 4 o 44.4 3.3 1 1 1 0 5 5 o 177.5 3.1 1 1 1 0 5 6 o 133.9 3.0 1 1 1 0 5 7 o 122.3 3.4 1 1 1 0 5 8 o 183.4 4.2 1 1 1 0 5 9 o 76.6 5.5 1 1 1 0 5 10 o 290.2 5.7 1 1 1 0 5 11 f 102.1 4.6 1 1 1 0 5 12 o 196.0 4.0 1 1 1 0 5 13 o 118.5 4.8 1 1 1 0 5 14 o 93.6 5.5 1 1 1 0 6 -14 o 47.5 12.2 1 1 1 0 6 -13 o 105.4 6.0 1 1 1 0 6 -12 o 43.3 12.5 1 1 1 0 6 -11 o 64.6 10.2 1 1 1 0 6 -10 o 92.8 9.0 1 1 1 0 6 -9 o 79.6 7.4 1 1 1 0 6 -8 o 314.7 7.6 1 1 1 0 6 -7 o 274.6 7.8 1 1 1 0 6 -6 o 191.1 3.6 1 1 1 0 6 -5 o 137.5 2.8 1 1 1 0 6 -4 o 182.0 4.8 1 1 1 0 6 -3 o 118.6 2.7 1 1 1 0 6 -2 o 162.9 3.1 1 1 1 0 6 -1 o 100.4 2.9 1 1 1 0 6 0 o 229.6 6.2 1 1 1 0 6 1 o 327.5 4.8 1 1 1 0 6 2 o 126.0 2.0 1 1 1 0 6 3 o 25.7 3.3 1 1 1 0 6 4 o 64.6 3.1 1 1 1 0 6 5 o 433.3 7.0 1 1 1 0 6 6 o 241.6 4.3 1 1 1 0 6 7 o 144.5 3.8 1 1 1 0 6 8 o 53.9 7.2 1 1 1 0 6 9 o 102.6 4.8 1 1 1 0 6 10 o 190.1 4.1 1 1 1 0 6 11 o 25.0 10.5 1 1 1 0 6 12 o 21.0 9.1 1 1 1 0 6 13 o 26.4 10.6 1 1 1 0 6 14 o 94.4 5.2 1 1 1 0 7 -14 o 39.3 12.2 1 1 1 0 7 -13 o 72.2 7.7 1 1 1 0 7 -12 o 85.0 6.3 1 1 1 0 7 -11 o 37.3 12.0 1 1 1 0 7 -10 o 115.0 7.5 1 1 1 0 7 -9 o 147.5 6.2 1 1 1 0 7 -8 o 85.6 9.0 1 1 1 0 7 -7 f 60.1 6.4 1 1 1 0 7 -6 o 159.1 3.5 1 1 1 0 7 -5 o 78.5 4.0 1 1 1 0 7 -4 o 193.3 3.4 1 1 1 0 7 -3 o 380.1 6.5 1 1 1 0 7 -2 o 70.0 2.3 1 1 1 0 7 -1 o 192.2 5.0 1 1 1 0 7 0 o 145.1 2.9 1 1 1 0 7 1 o 63.0 1.4 1 1 1 0 7 2 o 125.8 1.7 1 1 1 0 7 3 o 213.5 2.6 1 1 1 0 7 4 o 93.7 1.7 1 1 1 0 7 5 o 48.6 5.1 1 1 1 0 7 6 o 126.7 3.4 1 1 1 0 7 7 f 107.7 4.9 1 1 1 0 7 8 o 101.6 4.6 1 1 1 0 7 9 o 172.6 3.8 1 1 1 0 7 10 o 172.0 4.3 1 1 1 0 7 11 o 128.2 3.8 1 1 1 0 7 12 o 79.6 6.1 1 1 1 0 7 13 o 29.0 12.4 1 1 1 0 7 14 o 35.8 13.2 1 1 1 0 8 -14 x ? ? 1 1 1 0 8 -13 f 64.4 14.6 1 1 1 0 8 -12 o 95.9 7.4 1 1 1 0 8 -11 o 52.4 11.2 1 1 1 0 8 -10 o 198.8 5.8 1 1 1 0 8 -9 o 300.4 7.2 1 1 1 0 8 -8 o 202.5 4.5 1 1 1 0 8 -7 o 230.4 4.4 1 1 1 0 8 -6 o 380.9 6.5 1 1 1 0 8 -5 x ? ? 1 1 1 0 8 -4 o 174.1 3.0 1 1 1 0 8 -3 o 92.1 2.7 1 1 1 0 8 -2 o 176.5 5.3 1 1 1 0 8 -1 o 262.7 6.8 1 1 1 0 8 0 o 390.1 5.6 1 1 1 0 8 1 o 193.4 2.8 1 1 1 0 8 2 o 61.3 1.7 1 1 1 0 8 3 o 174.5 2.1 1 1 1 0 8 4 o 65.7 1.9 1 1 1 0 8 5 o 277.7 4.7 1 1 1 0 8 6 o 127.5 3.3 1 1 1 0 8 7 o 316.7 5.5 1 1 1 0 8 8 o 141.9 4.2 1 1 1 0 8 9 o 46.8 8.8 1 1 1 0 8 10 o 104.1 4.6 1 1 1 0 8 11 o 32.5 11.0 1 1 1 0 8 12 o 55.5 7.6 1 1 1 0 8 13 o 54.3 8.6 1 1 1 0 8 14 o 88.1 5.5 1 1 1 0 9 -13 o 86.3 11.4 1 1 1 0 9 -12 o 85.4 10.3 1 1 1 0 9 -11 o 103.0 6.4 1 1 1 0 9 -10 o 95.3 6.1 1 1 1 0 9 -9 o 266.5 4.7 1 1 1 0 9 -8 o 110.8 5.9 1 1 1 0 9 -7 o 258.4 5.1 1 1 1 0 9 -6 o 71.9 5.3 1 1 1 0 9 -5 o 202.5 3.6 1 1 1 0 9 -4 o 123.0 3.0 1 1 1 0 9 -3 o 333.6 7.4 1 1 1 0 9 -2 o 50.0 7.2 1 1 1 0 9 -1 o 257.4 6.3 1 1 1 0 9 0 o 72.8 1.9 1 1 1 0 9 1 f 178.9 3.5 1 1 1 0 9 2 o 43.5 2.3 1 1 1 0 9 3 o 112.6 1.9 1 1 1 0 9 4 o 124.1 2.9 1 1 1 0 9 5 o 103.6 4.3 1 1 1 0 9 6 o 116.3 3.5 1 1 1 0 9 7 o 112.3 4.7 1 1 1 0 9 8 f 227.8 4.7 1 1 1 0 9 9 o 82.2 5.2 1 1 1 0 9 10 o 72.6 6.9 1 1 1 0 9 11 o 63.7 6.9 1 1 1 0 9 12 o 62.6 6.5 1 1 1 0 9 13 o 47.8 10.4 1 1 1 0 10 -13 o 41.6 13.4 1 1 1 0 10 -12 o 72.7 12.0 1 1 1 0 10 -11 o 182.6 6.4 1 1 1 0 10 -10 o 62.2 9.1 1 1 1 0 10 -9 o 44.5 9.2 1 1 1 0 10 -8 o 46.3 11.1 1 1 1 0 10 -7 o 64.9 5.8 1 1 1 0 10 -6 o 441.1 12.4 1 1 1 0 10 -5 o 212.3 5.1 1 1 1 0 10 -4 f 172.5 5.6 1 1 1 0 10 -3 o 87.2 3.4 1 1 1 0 10 -2 o 111.1 2.5 1 1 1 0 10 -1 x ? ? 1 1 1 0 10 0 o 236.2 3.6 1 1 1 0 10 1 o 96.1 1.8 1 1 1 0 10 2 o 75.1 1.9 1 1 1 0 10 3 o 296.2 3.6 1 1 1 0 10 4 o 445.9 10.7 1 1 1 0 10 5 o 416.2 5.8 1 1 1 0 10 6 o 194.8 5.8 1 1 1 0 10 7 o 230.2 4.6 1 1 1 0 10 8 f 283.5 7.4 1 1 1 0 10 9 o 174.7 4.1 1 1 1 0 10 10 o 88.3 4.6 1 1 1 0 10 11 o 93.0 4.7 1 1 1 0 10 12 o 207.5 4.5 1 1 1 0 10 13 o 32.2 11.7 1 1 1 0 11 -13 o 119.3 6.0 1 1 1 0 11 -12 o 99.8 8.4 1 1 1 0 11 -11 o 70.7 9.7 1 1 1 0 11 -10 o 73.9 5.3 1 1 1 0 11 -9 o 68.9 7.2 1 1 1 0 11 -8 o 188.2 4.3 1 1 1 0 11 -7 o 339.4 8.2 1 1 1 0 11 -6 o 121.7 4.2 1 1 1 0 11 -5 o 139.1 3.6 1 1 1 0 11 -4 o 402.6 7.6 1 1 1 0 11 -3 o 190.6 3.9 1 1 1 0 11 -2 o 91.1 4.4 1 1 1 0 11 -1 o 325.5 6.1 1 1 1 0 11 0 o 74.1 2.1 1 1 1 0 11 1 o 62.0 2.7 1 1 1 0 11 2 o 76.7 1.8 1 1 1 0 11 3 o 140.7 1.9 1 1 1 0 11 4 o 194.0 2.9 1 1 1 0 11 5 o 676.6 8.4 1 1 1 0 11 6 o 166.0 4.0 1 1 1 0 11 7 o 271.0 5.2 1 1 1 0 11 8 o 190.0 4.0 1 1 1 0 11 9 o 166.7 3.6 1 1 1 0 11 10 o 100.4 5.2 1 1 1 0 11 11 o 58.6 5.6 1 1 1 0 11 12 o 171.2 3.8 1 1 1 0 11 13 o 97.6 4.6 1 1 1 0 12 -13 x ? ? 1 1 1 0 12 -12 o 82.5 8.6 1 1 1 0 12 -11 o 87.4 9.6 1 1 1 0 12 -10 o 137.6 4.2 1 1 1 0 12 -9 o 116.2 3.9 1 1 1 0 12 -8 o 256.6 6.9 1 1 1 0 12 -7 o 183.5 6.0 1 1 1 0 12 -6 o 483.0 8.0 1 1 1 0 12 -5 o 182.1 6.5 1 1 1 0 12 -4 o 170.4 4.7 1 1 1 0 12 -3 o 129.9 3.7 1 1 1 0 12 -2 o 176.9 3.9 1 1 1 0 12 -1 o 306.8 7.1 1 1 1 0 12 0 o 94.3 2.1 1 1 1 0 12 1 o 83.1 3.7 1 1 1 0 12 2 o 256.1 3.1 1 1 1 0 12 3 o 391.5 4.6 1 1 1 0 12 4 o 241.1 4.5 1 1 1 0 12 5 o 204.0 2.8 1 1 1 0 12 6 o 193.0 4.1 1 1 1 0 12 7 f 193.7 4.2 1 1 1 0 12 8 o 351.1 6.7 1 1 1 0 12 9 o 71.8 6.6