data_2241018 _cell_angle_alpha 104.907 _cell_angle_beta 108.235 _cell_angle_gamma 91.581 _cell_length_a 9.5856 _cell_length_b 11.2767 _cell_length_c 13.1782 _exptl_crystal_F_000 612.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file bg2558IIIsup4.hkl _cod_data_source_block III _shelx_title ' GOPI2 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 189.13 _shelx_f_squared_multiplier 1.000 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 1 0 0 201.57 196.03 9.42 o 2 0 0 1014.58 906.48 5.57 o 3 0 0 3479.01 3308.89 17.70 o 4 0 0 145.85 160.39 1.39 o 5 0 0 558.90 503.98 4.30 o 6 0 0 141.64 126.51 1.69 o 7 0 0 0.60 0.25 0.45 o 8 0 0 239.00 284.72 3.16 o 9 0 0 39.61 37.41 1.47 o 10 0 0 150.21 148.34 3.14 o -10 1 0 56.16 51.15 2.09 o -9 1 0 2.34 3.28 0.84 o -8 1 0 89.66 86.81 1.62 o -7 1 0 64.00 57.69 1.18 o -6 1 0 418.45 447.74 4.07 o -5 1 0 394.02 404.56 3.32 o -4 1 0 267.11 248.69 2.02 o -3 1 0 813.03 845.13 4.37 o -2 1 0 1317.17 1382.39 6.19 o -1 1 0 688.78 676.52 7.31 o 1 1 0 88.64 102.20 0.62 o 2 1 0 3584.95 3965.84 18.88 o 3 1 0 463.55 525.03 3.11 o 4 1 0 103.79 85.38 0.83 o 5 1 0 912.40 921.16 5.92 o 6 1 0 444.44 474.14 3.47 o 7 1 0 40.71 49.23 1.07 o 8 1 0 68.09 44.38 1.12 o 9 1 0 185.72 190.96 4.82 o 10 1 0 32.17 35.15 1.81 o -10 2 0 13.11 8.79 1.11 o -9 2 0 177.08 150.03 2.90 o -8 2 0 158.60 161.62 2.48 o -7 2 0 187.04 176.50 2.19 o -6 2 0 38.82 37.32 0.87 o -5 2 0 655.58 661.08 4.70 o -4 2 0 1765.75 1825.12 10.49 o -3 2 0 49.72 41.04 0.52 o -2 2 0 19074.09 17677.94 93.95 o -1 2 0 11.88 9.53 0.24 o 0 2 0 0.49 -0.12 0.12 o 1 2 0 12414.35 11569.89 69.65 o 2 2 0 326.45 293.69 1.57 o 3 2 0 37.54 63.00 1.01 o 4 2 0 1217.87 1295.84 7.65 o 5 2 0 1.58 1.68 0.25 o 6 2 0 62.53 54.40 0.84 o 7 2 0 10.39 8.88 0.74 o 8 2 0 72.30 81.79 1.47 o 9 2 0 3.68 5.09 0.98 o 10 2 0 69.74 82.44 2.75 o -10 3 0 18.49 22.49 1.44 o -9 3 0 7.46 8.85 1.04 o -8 3 0 15.27 15.91 1.14 o -7 3 0 152.73 152.83 2.32 o -6 3 0 57.34 47.57 0.95 o -5 3 0 19.70 10.29 0.44 o -4 3 0 134.66 97.51 0.93 o -3 3 0 208.82 216.99 1.63 o -2 3 0 6978.63 6945.48 37.19 o -1 3 0 1785.51 1624.75 7.46 o 0 3 0 110.60 119.49 0.83 o 1 3 0 2621.03 2630.11 13.85 o 2 3 0 105.94 125.27 1.16 o 3 3 0 115.65 89.90 0.97 o 4 3 0 3709.68 3805.81 24.00 o 5 3 0 1.13 0.25 0.44 o 6 3 0 67.33 79.86 1.31 o 7 3 0 807.69 811.29 6.92 o 8 3 0 73.43 78.32 2.07 o 9 3 0 24.14 20.38 1.37 o 10 3 0 12.06 20.08 1.79 o -10 4 0 2.47 2.79 0.98 o -9 4 0 30.26 37.06 2.51 o -8 4 0 1.03 3.76 0.78 o -7 4 0 644.03 629.73 6.27 o -6 4 0 22.14 21.44 0.91 o -5 4 0 483.51 501.67 4.35 o -4 4 0 1750.84 1777.41 12.22 o -3 4 0 294.43 212.13 1.92 o -2 4 0 281.47 323.25 2.44 o -1 4 0 4087.07 4193.73 22.15 o 0 4 0 1572.42 1525.49 8.77 o 1 4 0 96.86 118.57 1.23 o 2 4 0 50.22 56.77 1.01 o 3 4 0 92.07 124.41 1.36 o 4 4 0 360.45 317.88 2.63 o 5 4 0 17.94 13.21 0.58 o 6 4 0 3.15 7.47 0.61 o 7 4 0 30.40 24.49 0.99 o 8 4 0 233.62 228.56 3.26 o 9 4 0 38.02 30.72 1.98 o -10 5 0 2.01 1.21 1.07 o -9 5 0 3.43 1.20 0.78 o -8 5 0 2.66 4.89 0.92 o -7 5 0 27.87 23.54 1.35 o -6 5 0 681.46 704.48 5.68 o -5 5 0 6.07 7.70 0.44 o -4 5 0 146.35 208.43 1.98 o -3 5 0 0.83 3.97 0.41 o -2 5 0 155.93 197.94 1.81 o -1 5 0 479.97 472.38 2.88 o 0 5 0 1290.72 1214.89 7.53 o 1 5 0 542.54 643.31 4.94 o 2 5 0 2160.24 2329.41 15.99 o 3 5 0 9.36 11.22 0.51 o 4 5 0 601.09 551.68 4.55 o 5 5 0 544.48 470.28 4.11 o 6 5 0 12.20 8.11 0.68 o 7 5 0 1.99 1.88 0.57 o 8 5 0 12.81 12.14 1.20 o 9 5 0 0.12 0.86 1.12 o -10 6 0 22.75 22.53 2.23 o -9 6 0 51.60 49.54 1.96 o -8 6 0 27.47 32.13 1.68 o -7 6 0 130.13 119.82 2.26 o -6 6 0 402.15 375.10 3.53 o -5 6 0 627.30 653.74 5.76 o -4 6 0 723.74 675.32 6.31 o -3 6 0 6.59 2.88 0.48 o -2 6 0 86.83 97.83 1.07 o -1 6 0 989.79 1040.05 7.08 o 0 6 0 133.71 131.24 1.32 o 1 6 0 718.40 782.15 6.00 o 2 6 0 166.61 160.81 1.61 o 3 6 0 15.39 18.86 0.63 o 4 6 0 31.92 37.61 1.17 o 5 6 0 140.57 149.02 2.25 o 6 6 0 24.34 20.95 1.18 o 7 6 0 25.18 16.65 1.16 o 8 6 0 8.52 11.03 1.30 o -9 7 0 10.65 11.42 1.63 o -8 7 0 17.74 17.47 1.31 o -7 7 0 0.02 3.90 0.80 o -6 7 0 321.19 318.51 3.63 o -5 7 0 48.92 46.54 1.45 o -4 7 0 117.83 127.74 2.09 o -3 7 0 98.05 104.23 2.20 o -2 7 0 418.30 380.57 3.06 o -1 7 0 4.99 11.86 0.48 o 0 7 0 2.96 2.19 0.40 o 1 7 0 149.03 172.10 1.91 o 2 7 0 22.39 14.37 0.47 o 3 7 0 54.01 59.09 1.23 o 4 7 0 3.63 2.81 0.68 o 5 7 0 112.41 135.26 2.21 o 6 7 0 29.75 35.00 1.49 o 7 7 0 20.14 15.75 1.18 o 8 7 0 42.47 41.06 1.97 o -9 8 0 9.42 5.15 1.13 o -8 8 0 9.46 14.65 1.19 o -7 8 0 64.65 45.03 1.60 o -6 8 0 68.58 80.43 1.87 o -5 8 0 21.25 19.16 1.08 o -4 8 0 41.11 38.54 1.34 o -3 8 0 26.67 39.21 1.26 o -2 8 0 48.80 45.28 0.82 o -1 8 0 88.60 70.24 1.63 o 0 8 0 52.52 54.41 1.64 o 1 8 0 504.14 497.86 4.03 o 2 8 0 26.42 15.10 0.76 o 3 8 0 184.81 174.84 2.24 o 4 8 0 156.77 153.82 2.28 o 5 8 0 91.26 95.62 2.13 o 6 8 0 2.06 0.71 0.82 o 7 8 0 0.48 0.37 0.87 o -8 9 0 0.24 0.71 0.90 o -7 9 0 147.00 163.73 2.97 o -6 9 0 27.77 29.51 1.35 o -5 9 0 3.20 2.24 0.70 o -4 9 0 548.69 565.61 5.47 o -3 9 0 11.63 17.18 1.06 o -2 9 0 32.44 36.17 1.11 o -1 9 0 499.70 481.41 4.57 o 0 9 0 4.73 3.38 0.55 o 1 9 0 96.20 98.13 1.62 o 2 9 0 13.54 22.48 1.32 o 3 9 0 84.30 87.16 1.90 o 4 9 0 220.21 205.51 3.27 o 5 9 0 23.53 26.39 1.61 o 6 9 0 85.85 97.43 2.42 o -7 10 0 102.91 99.22 2.93 o -6 10 0 1.15 1.05 0.82 o -5 10 0 91.42 82.02 2.03 o -4 10 0 94.12 79.06 1.92 o -3 10 0 8.64 9.90 0.81 o -2 10 0 0.15 -0.29 0.45 o -1 10 0 56.26 60.66 1.69 o 0 10 0 9.03 9.50 0.96 o 1 10 0 0.03 -0.79 0.79 o 2 10 0 1.80 1.13 0.66 o 3 10 0 1.01 0.64 1.54 o 4 10 0 70.17 79.23 2.18 o 5 10 0 4.39 1.86 0.96 o -6 11 0 5.96 2.52 0.89 o -5 11 0 0.48 4.19 2.61 o -4 11 0 42.08 43.90 1.68 o -3 11 0 8.43 5.05 1.24 o -2 11 0 11.30 8.36 0.91 o -1 11 0 0.01 -0.28 0.63 o 0 11 0 41.59 38.87 1.66 o 1 11 0 8.79 10.12 0.90 o 2 11 0 13.03 14.54 1.07 o 3 11 0 3.53 2.75 1.07 o 4 11 0 38.38 33.01 1.92 o -5 12 0 0.29 0.88 0.91 o -4 12 0 12.18 9.45 1.66 o -3 12 0 175.91 201.25 3.94 o -2 12 0 22.75 22.61 1.65 o -1 12 0 57.67 68.29 2.16 o 0 12 0 200.37 212.50 3.23 o 1 12 0 1.30 1.20 0.79 o 2 12 0 123.20 132.30 2.86 o 0 -13 1 25.81 22.21 1.36 o 1 -13 1 6.07 5.50 1.06 o 2 -13 1 35.16 31.78 1.97 o -3 -12 1 12.88 16.57 1.40 o -2 -12 1 120.09 140.59 2.96 o -1 -12 1 114.39 118.87 2.39 o 0 -12 1 14.45 9.57 1.08 o 1 -12 1 194.22 205.93 3.92 o 2 -12 1 117.98 132.32 3.37 o 3 -12 1 89.09 84.55 2.66 o 4 -12 1 251.81 274.29 5.10 o 5 -12 1 22.94 26.98 1.53 o -5 -11 1 11.96 7.43 1.12 o -4 -11 1 0.50 -1.00 1.00 o -3 -11 1 0.02 -0.80 0.80 o -2 -11 1 0.61 -0.64 0.64 o -1 -11 1 56.42 61.15 1.66 o 0 -11 1 146.11 150.87 2.94 o 1 -11 1 10.95 10.16 0.92 o 2 -11 1 65.95 72.86 2.52 o 3 -11 1 16.66 14.89 1.72 o 4 -11 1 198.43 174.74 3.01 o 5 -11 1 2.55 0.52 0.87 o 6 -11 1 19.88 24.95 1.46 o -6 -10 1 56.69 59.65 2.06 o -5 -10 1 1.01 2.14 0.94 o -4 -10 1 125.80 133.18 2.73 o -3 -10 1 50.03 58.06 2.04 o -2 -10 1 88.74 75.78 1.72 o -1 -10 1 37.60 40.10 1.33 o 0 -10 1 39.77 45.44 1.39 o 1 -10 1 151.61 160.35 2.45 o 2 -10 1 1.46 2.15 0.68 o 3 -10 1 7.18 2.17 0.67 o 4 -10 1 47.73 56.72 1.78 o 5 -10 1 71.28 64.07 1.84 o 6 -10 1 21.34 22.05 1.34 o 7 -10 1 10.91 7.61 1.08 o -7 -9 1 8.20 8.76 1.15 o -6 -9 1 67.72 69.82 2.10 o -5 -9 1 156.51 164.90 3.18 o -4 -9 1 31.29 37.44 1.77 o -3 -9 1 226.46 213.73 3.48 o -2 -9 1 0.91 1.25 0.51 o -1 -9 1 192.62 209.03 2.56 o 0 -9 1 187.32 181.43 2.13 o 1 -9 1 84.08 67.72 1.26 o 2 -9 1 843.29 841.22 7.43 o 3 -9 1 686.47 691.69 7.00 o 4 -9 1 105.61 80.93 1.92 o 5 -9 1 148.04 144.04 4.65 o 6 -9 1 27.02 23.57 1.26 o 7 -9 1 124.80 126.82 2.67 o 8 -9 1 194.08 211.34 3.62 o -8 -8 1 3.72 4.11 1.08 o -7 -8 1 119.92 112.86 2.48 o -6 -8 1 43.18 49.32 1.72 o -5 -8 1 7.67 2.81 0.79 o -4 -8 1 156.21 135.19 2.09 o -3 -8 1 410.30 407.67 4.17 o -2 -8 1 562.33 562.62 5.24 o -1 -8 1 216.97 178.82 2.04 o 0 -8 1 8.83 2.68 0.41 o 1 -8 1 3.31 8.12 0.54 o 2 -8 1 42.27 46.86 1.25 o 3 -8 1 289.54 272.46 3.43 o 4 -8 1 98.64 125.60 2.21 o 5 -8 1 170.47 166.71 2.64 o 6 -8 1 0.58 -0.84 0.84 o 7 -8 1 0.19 -0.82 0.89 o 8 -8 1 130.98 98.07 2.64 o 9 -8 1 5.35 4.55 1.17 o -8 -7 1 35.97 30.57 1.69 o -7 -7 1 0.70 0.56 0.77 o -6 -7 1 12.46 9.86 0.94 o -5 -7 1 98.00 97.33 2.05 o -4 -7 1 64.37 52.68 1.26 o -3 -7 1 556.69 569.60 4.68 o -2 -7 1 862.76 876.96 6.66 o -1 -7 1 92.68 109.87 1.42 o 0 -7 1 1390.17 1425.61 10.18 o 1 -7 1 113.45 109.61 1.29 o 2 -7 1 68.24 66.04 1.62 o 3 -7 1 220.91 183.83 2.50 o 4 -7 1 225.76 255.47 3.30 o 5 -7 1 71.79 67.75 1.82 o 6 -7 1 0.04 0.46 0.59 o 7 -7 1 34.83 28.47 1.38 o 8 -7 1 233.98 252.97 4.21 o 9 -7 1 8.27 11.60 1.33 o -9 -6 1 13.42 13.69 1.54 o -8 -6 1 108.40 118.04 2.84 o -7 -6 1 21.20 21.65 1.17 o -6 -6 1 355.89 338.01 4.09 o -5 -6 1 197.10 192.86 2.77 o -4 -6 1 284.40 282.17 2.45 o -3 -6 1 466.43 446.55 3.74 o -2 -6 1 169.16 181.42 1.87 o -1 -6 1 12.36 15.37 0.57 o 0 -6 1 859.08 907.23 6.21 o 1 -6 1 1872.28 2074.56 14.74 o 2 -6 1 4.08 6.69 0.54 o 3 -6 1 296.59 343.44 4.11 o 4 -6 1 105.15 130.71 2.01 o 5 -6 1 550.59 545.47 4.46 o 6 -6 1 807.48 777.05 6.74 o 7 -6 1 52.96 55.12 1.85 o 8 -6 1 100.58 96.26 2.49 o 9 -6 1 103.28 97.43 2.61 o -9 -5 1 0.84 1.17 1.04 o -8 -5 1 8.51 7.87 0.94 o -7 -5 1 2.23 1.00 0.55 o -6 -5 1 1035.71 1016.29 8.39 o -5 -5 1 951.06 910.73 7.49 o -4 -5 1 51.85 49.72 0.89 o -3 -5 1 819.30 740.49 6.06 o -2 -5 1 2193.88 2349.97 16.08 o -1 -5 1 219.92 225.64 2.76 o 0 -5 1 201.11 266.56 2.13 o 1 -5 1 39.55 43.48 0.58 o 2 -5 1 2.00 1.35 0.46 o 3 -5 1 303.29 352.02 3.33 o 4 -5 1 0.05 3.69 0.38 o 5 -5 1 169.43 204.28 2.10 o 6 -5 1 54.08 50.80 1.35 o 7 -5 1 457.62 441.76 4.92 o 8 -5 1 6.26 5.36 0.92 o 9 -5 1 6.45 1.24 0.86 o 10 -5 1 0.00 -1.07 1.07 o -10 -4 1 13.66 9.81 2.31 o -9 -4 1 0.84 -0.96 0.96 o -8 -4 1 5.34 6.35 0.85 o -7 -4 1 6.22 7.71 0.77 o -6 -4 1 14.37 14.62 0.65 o -5 -4 1 23.25 29.62 0.70 o -4 -4 1 366.17 392.45 3.26 o -3 -4 1 1066.51 1167.38 8.25 o -2 -4 1 3452.03 3558.90 23.88 o -1 -4 1 1015.75 1010.76 7.19 o 0 -4 1 15.29 12.17 0.56 o 1 -4 1 3122.53 3059.23 20.76 o 2 -4 1 2092.47 2053.93 13.00 o 3 -4 1 260.71 312.74 2.45 o 4 -4 1 4277.77 4362.27 24.47 o 5 -4 1 54.85 43.59 0.82 o 6 -4 1 634.63 658.94 5.20 o 7 -4 1 15.52 22.59 1.11 o 8 -4 1 5.46 3.18 0.84 o 9 -4 1 7.87 14.32 1.29 o 10 -4 1 0.03 0.81 0.97 o -10 -3 1 27.90 30.50 1.63 o -9 -3 1 0.51 2.45 0.79 o -8 -3 1 218.33 225.05 2.88 o -7 -3 1 383.79 378.03 3.40 o -6 -3 1 49.44 57.30 1.03 o -5 -3 1 509.86 458.20 3.72 o -4 -3 1 1774.19 1781.19 12.29 o -3 -3 1 1475.77 1642.50 10.03 o -2 -3 1 1182.31 1187.42 6.90 o -1 -3 1 1601.66 1714.02 8.90 o 0 -3 1 49.39 82.10 0.78 o 1 -3 1 1176.69 1176.55 5.94 o 2 -3 1 904.87 748.42 4.70 o 3 -3 1 200.57 149.93 1.19 o 4 -3 1 4660.94 5312.63 28.42 o 5 -3 1 64.52 72.68 0.87 o 6 -3 1 4.02 4.63 0.60 o 7 -3 1 15.08 15.95 0.96 o 8 -3 1 9.66 8.63 1.00 o 9 -3 1 0.40 3.09 0.92 o 10 -3 1 7.12 0.69 0.90 o -10 -2 1 6.32 9.16 1.20 o -9 -2 1 0.88 0.02 0.67 o -8 -2 1 75.65 83.97 1.47 o -7 -2 1 2.87 1.96 0.47 o -6 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40.05 1.52 o 9 -1 1 0.03 0.29 0.84 o 10 -1 1 5.11 4.06 1.32 o -10 0 1 69.89 65.08 2.25 o -9 0 1 5.62 2.04 0.78 o -8 0 1 99.96 109.03 1.78 o -7 0 1 196.59 196.69 2.32 o -6 0 1 739.40 719.30 5.07 o -5 0 1 21.02 27.18 0.53 o -4 0 1 860.45 852.79 5.36 o -3 0 1 975.36 879.91 4.50 o -2 0 1 7987.88 7850.56 40.28 o -1 0 1 3660.57 3441.67 27.63 o 1 0 1 4575.51 4398.01 25.03 o 2 0 1 949.43 962.51 5.35 o 3 0 1 652.62 582.70 4.03 o 4 0 1 143.33 140.46 1.64 o 5 0 1 999.66 1055.39 7.74 o 6 0 1 36.78 31.01 0.82 o 7 0 1 74.94 52.70 1.11 o 8 0 1 179.98 231.75 3.20 o 9 0 1 237.27 266.05 4.02 o 10 0 1 0.55 2.34 0.97 o -11 1 1 10.49 5.27 1.11 o -10 1 1 115.09 144.37 3.04 o -9 1 1 50.74 52.64 1.81 o -8 1 1 4.28 7.67 0.76 o -7 1 1 13.15 9.91 0.58 o -6 1 1 1060.59 1091.31 7.95 o -5 1 1 120.67 102.75 1.02 o -4 1 1 258.13 274.42 2.01 o -3 1 1 3270.18 3469.93 17.02 o -2 1 1 186.83 179.58 1.15 o -1 1 1 151.99 154.85 0.93 o 0 1 1 1049.51 940.41 10.63 o 1 1 1 402.22 545.05 2.85 o 2 1 1 11138.19 10646.92 59.73 o 3 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