# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' C in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 203.83 _exptl_crystal_F_000 872.00 _reflns_d_resolution_high 0.8409 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.5952 _cell_length_b 12.5437 _cell_length_c 13.8926 _cell_angle_alpha 110.037 _cell_angle_beta 90.798 _cell_angle_gamma 101.192 _shelx_F_squared_multiplier 1.000 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 13142.06 11536.00 126.91 o 2 0 0 2337.65 2118.30 60.09 o 3 0 0 1567.90 1450.96 53.76 o 4 0 0 941.32 879.53 53.42 o 5 0 0 8476.41 8510.69 381.90 o 6 0 0 493.78 547.25 33.83 o 7 0 0 1.41 12.23 17.83 o 8 0 0 620.53 631.53 72.46 o 9 0 0 75.76 18.42 35.47 o 10 0 0 12.99 0.00 38.50 o 11 0 0 85.55 52.80 42.62 o 12 0 0 136.34 228.66 62.56 o 13 0 0 21.12 21.45 39.05 o -13 1 0 131.52 172.84 58.44 o -12 1 0 174.91 165.82 52.94 o -11 1 0 146.63 150.15 55.55 o -10 1 0 155.97 78.65 45.92 o -9 1 0 212.65 183.70 46.20 o -8 1 0 2224.74 2338.70 82.36 o -7 1 0 7.14 25.20 17.94 o -6 1 0 1126.34 1157.92 57.20 o -5 1 0 1998.43 1768.65 110.62 o -4 1 0 1682.85 1455.43 44.10 o -3 1 0 4488.51 4461.81 126.91 o -2 1 0 131.19 154.41 16.91 o -1 1 0 577.71 583.82 25.30 o 1 1 0 5547.18 6741.83 106.01 o 2 1 0 4935.24 5070.09 208.38 o 3 1 0 730.70 666.30 26.50 o 4 1 0 5537.80 5185.15 78.44 o 5 1 0 3624.60 3319.59 96.59 o 6 1 0 2123.54 1854.84 67.92 o 7 1 0 1366.30 1435.03 54.85 o 8 1 0 39.60 52.94 32.72 o 9 1 0 434.97 360.52 62.29 o 10 1 0 0.44 3.16 41.25 o 11 1 0 2.27 34.92 43.86 o 12 1 0 45.60 66.14 51.84 o 13 1 0 1.26 25.85 46.34 o -13 2 0 19.51 84.29 48.54 o -12 2 0 48.04 62.01 46.06 o -11 2 0 245.31 217.94 58.99 o -10 2 0 69.98 77.69 40.01 o -9 2 0 23.92 12.92 31.90 o -8 2 0 1425.66 1535.84 138.12 o -7 2 0 1714.77 1544.06 61.81 o -6 2 0 782.28 864.85 89.10 o -5 2 0 336.16 319.50 30.46 o -4 2 0 2081.31 2000.22 75.56 o -3 2 0 1649.50 1663.87 63.94 o -2 2 0 22251.88 25250.80 263.31 o -1 2 0 391.34 445.08 29.29 o 0 2 0 450.10 471.09 23.14 o 1 2 0 1087.66 1180.84 26.86 o 2 2 0 3672.85 4004.10 65.88 o 3 2 0 2712.78 2935.92 174.28 o 4 2 0 6520.38 6310.50 702.82 o 5 2 0 353.60 304.11 26.66 o 6 2 0 1792.73 1660.34 55.74 o 7 2 0 1596.92 1349.55 100.65 o 8 2 0 186.62 152.76 44.96 o 9 2 0 114.86 134.34 51.70 o 10 2 0 1.67 0.00 32.45 o 11 2 0 0.01 19.39 44.41 o 12 2 0 79.70 127.19 57.47 o -13 3 0 2.97 20.35 44.14 o -12 3 0 93.87 70.67 44.27 o -11 3 0 36.23 63.80 44.69 o -10 3 0 103.47 87.45 39.46 o -9 3 0 131.17 114.44 40.91 o -8 3 0 528.02 588.75 85.87 o -7 3 0 1232.04 1090.39 55.25 o -6 3 0 869.23 986.18 147.40 o -5 3 0 0.02 5.12 13.03 o -4 3 0 391.13 308.55 35.06 o -3 3 0 3096.77 3383.57 103.40 o -2 3 0 14303.07 16795.19 232.10 o -1 3 0 1062.94 1074.48 105.26 o 0 3 0 2402.99 2702.24 86.07 o 1 3 0 4862.36 5560.48 76.02 o 2 3 0 2642.89 2852.96 85.01 o 3 3 0 7.07 10.51 15.09 o 4 3 0 499.42 637.64 35.60 o 5 3 0 449.66 436.91 32.93 o 6 3 0 330.11 289.16 55.96 o 7 3 0 106.88 135.85 44.27 o 8 3 0 679.05 545.46 76.04 o 9 3 0 119.38 153.04 59.26 o 10 3 0 291.29 226.60 62.29 o 11 3 0 14.62 48.95 51.56 o 12 3 0 28.08 70.40 55.82 o -13 4 0 9.01 30.39 42.49 o -12 4 0 0.17 0.00 35.06 o -11 4 0 759.31 834.48 96.94 o -10 4 0 1757.79 1685.04 91.09 o -9 4 0 62.23 60.49 26.45 o -8 4 0 782.34 819.63 71.98 o -7 4 0 1189.57 1058.65 71.57 o -6 4 0 331.89 312.26 43.45 o -5 4 0 31.80 14.16 21.72 o -4 4 0 54.59 44.96 23.24 o -3 4 0 6785.48 6811.27 164.17 o -2 4 0 7844.32 7873.72 171.19 o -1 4 0 470.04 462.73 28.50 o 0 4 0 822.66 900.03 42.85 o 1 4 0 1601.87 1595.00 70.43 o 2 4 0 181.50 194.27 21.39 o 3 4 0 77.98 102.15 15.06 o 4 4 0 635.51 626.95 37.95 o 5 4 0 1898.94 1749.81 113.71 o 6 4 0 178.79 231.27 56.65 o 7 4 0 158.50 108.49 42.49 o 8 4 0 633.56 492.93 79.47 o 9 4 0 382.32 306.35 67.24 o 10 4 0 131.12 123.89 56.10 o 11 4 0 5.54 1.37 48.54 o 12 4 0 1.15 0.00 37.81 o -13 5 0 78.20 149.32 57.20 o -12 5 0 8.23 53.90 44.14 o -11 5 0 56.41 63.11 44.82 o -10 5 0 5.32 27.88 26.40 o -9 5 0 5.85 11.65 22.42 o -8 5 0 549.07 538.05 47.08 o -7 5 0 1945.17 1844.68 107.52 o -6 5 0 3110.15 3133.46 133.51 o -5 5 0 986.50 1081.56 78.37 o -4 5 0 86.91 81.12 29.15 o -3 5 0 2981.42 2968.05 118.52 o -2 5 0 6705.26 7269.42 181.77 o -1 5 0 1808.52 1943.08 153.15 o 0 5 0 100.27 108.27 16.77 o 1 5 0 1119.40 1097.38 40.08 o 2 5 0 317.47 280.91 24.57 o 3 5 0 1134.71 1167.68 42.21 o 4 5 0 81.77 81.31 16.33 o 5 5 0 2153.24 1895.42 124.16 o 6 5 0 1239.04 1258.53 106.97 o 7 5 0 568.13 515.62 78.65 o 8 5 0 1.07 0.00 39.87 o 9 5 0 98.39 182.32 57.61 o 10 5 0 129.86 160.05 60.91 o 11 5 0 0.03 32.31 52.80 o -13 6 0 0.84 14.16 42.49 o -12 6 0 1.99 22.14 40.42 o -11 6 0 151.91 184.49 39.20 o -10 6 0 64.76 72.52 29.56 o -9 6 0 6.40 24.49 22.18 o -8 6 0 720.30 651.61 72.19 o -7 6 0 1992.00 1941.21 115.91 o -6 6 0 2155.17 2242.74 121.41 o -5 6 0 1285.91 1140.55 87.17 o -4 6 0 238.02 293.83 46.75 o -3 6 0 2978.70 3315.78 136.67 o -2 6 0 4108.00 4457.09 113.16 o -1 6 0 689.48 696.22 37.27 o 0 6 0 0.87 6.38 15.32 o 1 6 0 456.92 464.52 30.55 o 2 6 0 1008.64 901.96 40.47 o 3 6 0 655.25 674.92 46.49 o 4 6 0 17.73 21.01 15.66 o 5 6 0 15.21 7.72 21.45 o 6 6 0 482.29 606.64 83.05 o 7 6 0 221.59 279.12 66.69 o 8 6 0 224.27 267.85 63.80 o 9 6 0 58.44 105.46 48.54 o 10 6 0 68.69 70.12 54.31 o -13 7 0 15.34 39.60 42.21 o -12 7 0 19.13 8.52 43.17 o -11 7 0 62.43 73.34 32.37 o -10 7 0 579.04 521.13 66.89 o -9 7 0 1301.41 1279.57 94.32 o -8 7 0 364.45 278.71 52.11 o -7 7 0 32.69 31.76 31.07 o -6 7 0 222.07 173.66 42.76 o -5 7 0 771.05 657.38 72.05 o -4 7 0 712.83 717.19 73.84 o -3 7 0 204.72 174.90 40.97 o -2 7 0 1766.23 1760.42 78.93 o -1 7 0 1383.62 1356.65 105.46 o 0 7 0 1010.84 1191.30 50.70 o 1 7 0 6.23 29.35 18.02 o 2 7 0 369.45 301.62 28.84 o 3 7 0 1627.40 1750.22 101.08 o 4 7 0 31.21 42.35 40.70 o 5 7 0 56.77 12.92 41.11 o 6 7 0 267.83 361.48 71.50 o 7 7 0 44.61 19.80 42.49 o 8 7 0 107.78 148.09 50.74 o 9 7 0 2.49 1.37 45.24 o 10 7 0 15.97 58.71 68.20 o -12 8 0 8.99 0.00 29.74 o -11 8 0 10.35 44.82 44.41 o -10 8 0 293.01 377.34 48.02 o -9 8 0 102.79 27.22 36.99 o -8 8 0 379.45 410.57 66.55 o -7 8 0 11.00 0.00 25.44 o -6 8 0 13.21 3.30 30.52 o -5 8 0 2051.05 2031.54 129.11 o -4 8 0 551.39 359.01 60.50 o -3 8 0 7.35 0.00 27.77 o -2 8 0 2147.16 2233.14 229.62 o -1 8 0 500.50 453.16 46.19 o 0 8 0 15.50 44.53 20.58 o 1 8 0 231.12 288.40 30.30 o 2 8 0 47.30 24.90 21.95 o 3 8 0 89.36 109.10 27.91 o 4 8 0 390.68 523.46 82.22 o 5 8 0 12.61 0.00 33.69 o 6 8 0 129.57 106.29 50.87 o 7 8 0 47.36 142.72 54.59 o 8 8 0 32.89 5.50 51.84 o 9 8 0 1.56 0.00 59.67 o -12 9 0 62.30 92.63 45.17 o -11 9 0 54.93 68.42 35.82 o -10 9 0 158.05 173.80 48.95 o -9 9 0 288.41 212.16 56.37 o -8 9 0 415.77 400.95 69.57 o -7 9 0 21.17 0.00 34.92 o -6 9 0 3.45 11.41 34.10 o -5 9 0 698.33 629.47 79.75 o -4 9 0 907.62 739.74 86.21 o -3 9 0 1.83 15.54 36.16 o -2 9 0 372.25 428.66 49.68 o -1 9 0 887.84 810.54 62.09 o 0 9 0 26.08 19.26 23.62 o 1 9 0 235.27 257.94 38.68 o 2 9 0 936.30 973.88 66.85 o 3 9 0 1777.43 1733.72 143.27 o 4 9 0 1182.03 1319.85 128.15 o 5 9 0 26.37 54.31 47.57 o 6 9 0 0.23 14.71 43.59 o 7 9 0 21.11 77.41 52.39 o -11 10 0 16.79 39.48 31.72 o -9 10 0 186.88 223.85 58.16 o -8 10 0 157.36 164.59 51.70 o -7 10 0 440.01 363.27 71.36 o -6 10 0 299.83 287.37 63.52 o -5 10 0 5.15 0.00 38.64 o -4 10 0 234.40 204.32 55.55 o -3 10 0 9.66 12.24 39.60 o -2 10 0 38.72 50.59 31.42 o -1 10 0 652.55 665.33 61.90 o 0 10 0 49.81 71.00 30.94 o 1 10 0 4.54 21.56 26.12 o 2 10 0 446.30 486.29 54.07 o 3 10 0 104.08 117.15 54.31 o 4 10 0 120.87 125.26 48.12 o 5 10 0 4.28 8.25 46.06 o 6 10 0 3.31 28.46 53.76 o 7 10 0 28.99 17.60 58.30 o -9 11 0 91.37 116.60 49.91 o -8 11 0 69.07 145.75 52.80 o -7 11 0 102.71 61.05 41.94 o -6 11 0 37.69 85.80 47.44 o -5 11 0 223.10 241.86 66.14 o -4 11 0 581.65 557.56 86.76 o -3 11 0 61.86 38.36 47.02 o -2 11 0 30.46 19.49 31.86 o -1 11 0 263.32 272.24 47.05 o 0 11 0 169.13 165.00 43.52 o 1 11 0 127.70 143.82 38.45 o 2 11 0 16.67 86.35 52.11 o 3 11 0 100.54 187.41 62.01 o 4 11 0 10.64 91.99 54.45 o 5 11 0 2.53 0.00 56.79 o 6 11 0 47.45 64.76 73.84 o -9 12 0 27.44 38.50 48.81 o -7 12 0 11.02 28.60 36.02 o -6 12 0 0.06 35.47 40.70 o -5 12 0 317.67 364.10 73.42 o -4 12 0 470.29 496.23 84.42 o -3 12 0 352.23 312.95 71.09 o -2 12 0 8.66 30.39 45.79 o -1 12 0 78.53 114.73 39.41 o 0 12 0 359.00 332.53 60.43 o 1 12 0 157.91 202.19 43.66 o 2 12 0 6.54 81.95 54.04 o 3 12 0 77.48 101.20 62.15 o 4 12 0 46.77 91.85 67.51 o -7 13 0 124.71 119.90 55.55 o -6 13 0 10.16 29.29 42.21 o -4 13 0 95.34 104.91 55.00 o -3 13 0 60.58 24.75 45.24 o -2 13 0 9.84 66.69 49.64 o -1 13 0 18.59 49.65 36.01 o 0 13 0 125.82 159.77 55.27 o 1 13 0 110.04 174.49 73.29 o 2 13 0 28.97 67.37 67.92 o -3 14 0 76.11 98.04 56.37 o 1 -14 1 26.17 32.49 42.15 o 2 -14 1 25.92 47.02 51.84 o 3 -14 1 27.58 96.52 54.17 o 4 -14 1 0.02 30.52 44.41 o 5 -14 1 9.16 65.86 54.59 o -3 -13 1 15.02 11.82 56.79 o -2 -13 1 172.40 182.60 74.11 o -1 -13 1 137.31 146.67 43.31 o 0 -13 1 29.59 56.87 36.77 o 1 -13 1 7.58 48.35 33.73 o 2 -13 1 47.03 55.27 49.50 o 3 -13 1 28.43 79.20 53.62 o 4 -13 1 15.12 53.76 47.85 o 5 -13 1 31.01 84.97 51.29 o 6 -13 1 103.04 95.29 49.09 o 7 -13 1 139.71 193.05 66.96 o 8 -13 1 13.98 31.35 45.24 o -4 -12 1 168.30 241.04 80.30 o -3 -12 1 4.87 68.20 56.79 o -2 -12 1 38.38 131.17 56.65 o -1 -12 1 162.83 217.95 53.01 o 0 -12 1 52.32 110.59 36.80 o 1 -12 1 8.12 38.46 33.16 o 2 -12 1 269.03 205.15 62.84 o 3 -12 1 224.01 225.22 66.96 o 4 -12 1 251.72 311.98 71.09 o 5 -12 1 8.54 0.00 42.07 o 6 -12 1 21.18 24.75 43.04 o 7 -12 1 113.41 102.71 44.82 o 8 -12 1 12.75 79.61 42.35 o 9 -12 1 6.61 69.71 49.09 o -6 -11 1 55.42 99.82 76.31 o -5 -11 1 73.08 111.79 61.32 o -4 -11 1 210.48 289.85 72.87 o -3 -11 1 41.46 95.29 50.60 o -2 -11 1 235.41 264.95 42.88 o -1 -11 1 282.14 304.69 46.70 o 0 -11 1 39.79 137.76 37.58 o 1 -11 1 10.31 8.92 30.44 o 2 -11 1 119.36 98.79 34.51 o 3 -11 1 134.93 149.74 56.24 o 4 -11 1 136.22 133.37 55.82 o 5 -11 1 27.42 30.66 44.00 o 6 -11 1 322.08 323.95 66.41 o 7 -11 1 874.58 735.62 96.52 o 8 -11 1 186.83 262.90 62.01 o 9 -11 1 4.75 21.17 41.66 o -6 -10 1 71.33 58.71 50.60 o -5 -10 1 175.96 273.62 70.54 o -4 -10 1 105.76 138.19 56.10 o -3 -10 1 97.48 131.45 54.72 o -2 -10 1 11.12 29.82 28.00 o -1 -10 1 414.01 394.90 61.39 o 0 -10 1 711.03 760.50 64.40 o 1 -10 1 25.57 5.39 25.70 o 2 -10 1 2.06 12.86 25.76 o 3 -10 1 571.36 530.61 78.65 o 4 -10 1 1.91 7.01 33.69 o 5 -10 1 24.87 36.71 37.67 o 6 -10 1 1266.69 1137.11 110.14 o 7 -10 1 785.43 689.01 89.37 o 8 -10 1 890.22 875.59 100.24 o 9 -10 1 132.64 166.51 48.95 o 10 -10 1 15.61 33.82 37.81 o 11 -10 1 46.80 60.65 35.83 o -8 -9 1 58.73 85.94 70.12 o -7 -9 1 4.68 2.89 44.55 o -6 -9 1 4.91 0.00 31.07 o -5 -9 1 301.75 418.68 77.96 o -4 -9 1 455.66 497.20 85.25 o -3 -9 1 687.02 710.45 60.02 o -2 -9 1 34.23 44.57 26.12 o -1 -9 1 171.24 181.56 34.21 o 0 -9 1 974.73 1055.23 69.85 o 1 -9 1 8.09 0.00 19.70 o 2 -9 1 96.06 123.68 32.36 o 3 -9 1 615.48 582.72 75.07 o 4 -9 1 720.45 667.01 81.12 o 5 -9 1 812.12 729.29 82.50 o 6 -9 1 11.29 11.14 28.46 o 7 -9 1 174.89 166.37 47.30 o 8 -9 1 165.88 187.69 54.86 o 9 -9 1 17.27 27.50 32.86 o 11 -9 1 6.40 26.70 28.24 o 12 -9 1 37.85 88.54 43.11 o -9 -8 1 2.27 14.44 63.25 o -8 -8 1 148.25 129.11 57.06 o -7 -8 1 79.11 91.71 49.50 o -6 -8 1 383.37 511.63 82.50 o -5 -8 1 111.58 140.52 50.74 o -4 -8 1 27.34 34.28 20.60 o -3 -8 1 229.12 311.98 40.52 o -2 -8 1 1.56 16.82 20.42 o -1 -8 1 699.62 702.68 100.86 o 0 -8 1 1203.64 1168.99 68.88 o 1 -8 1 2332.49 2537.82 103.26 o 2 -8 1 101.77 101.08 29.63 o 3 -8 1 646.27 572.13 67.65 o 4 -8 1 3950.11 4240.18 180.54 o 5 -8 1 2486.66 2159.83 130.90 o 6 -8 1 372.40 408.51 60.77 o 7 -8 1 65.54 68.34 35.61 o 8 -8 1 186.10 127.05 43.86 o 9 -8 1 209.42 250.94 55.96 o 10 -8 1 63.27 59.99 29.73 o 11 -8 1 1.25 6.18 27.55 o 12 -8 1 75.87 126.77 54.72 o -9 -7 1 25.46 4.95 51.84 o -8 -7 1 71.44 120.72 51.01 o -7 -7 1 114.82 115.09 49.91 o -6 -7 1 174.58 194.15 54.72 o -5 -7 1 217.10 116.32 50.05 o -4 -7 1 519.02 478.96 44.24 o -3 -7 1 364.98 414.01 43.03 o -2 -7 1 19.34 14.68 15.50 o -1 -7 1 111.34 126.96 22.69 o 0 -7 1 312.61 299.36 27.55 o 1 -7 1 2753.59 2849.89 236.70 o 2 -7 1 70.16 38.78 24.95 o 3 -7 1 87.59 161.56 38.22 o 4 -7 1 6438.86 7453.80 223.02 o 5 -7 1 3940.16 3751.79 161.97 o 6 -7 1 60.67 88.14 35.61 o 7 -7 1 158.58 154.41 41.94 o 8 -7 1 202.02 186.45 45.92 o 9 -7 1 1073.87 1060.35 71.34 o 10 -7 1 637.70 558.18 55.54 o 11 -7 1 25.50 14.57 41.39 o 12 -7 1 54.66 81.54 49.91 o 13 -7 1 9.13 19.80 41.52 o -11 -6 1 23.97 73.70 58.02 o -10 -6 1 76.22 66.14 57.20 o -9 -6 1 42.24 102.02 53.35 o -8 -6 1 161.01 101.75 58.16 o -7 -6 1 522.83 474.92 77.96 o -6 -6 1 52.76 26.40 35.47 o -5 -6 1 20.84 23.07 29.42 o -4 -6 1 1869.09 1995.11 59.79 o -3 -6 1 2103.93 2177.96 80.57 o -2 -6 1 800.83 779.16 36.17 o -1 -6 1 115.01 103.62 17.67 o 0 -6 1 105.89 74.65 16.58 o 1 -6 1 3832.66 4454.15 112.47 o 2 -6 1 2669.16 2509.35 115.64 o 3 -6 1 158.64 168.44 38.77 o 4 -6 1 4190.42 3822.19 148.09 o 5 -6 1 2487.80 2333.22 118.52 o 6 -6 1 672.27 620.26 64.35 o 7 -6 1 15.57 54.59 29.01 o 8 -6 1 697.24 689.97 71.36 o 9 -6 1 136.60 142.90 30.59 o 10 -6 1 189.26 202.41 35.76 o 11 -6 1 47.13 23.51 41.66 o 12 -6 1 42.28 82.91 46.75 o 13 -6 1 36.22 63.25 47.02 o -11 -5 1 5.65 0.00 51.97 o -10 -5 1 29.22 32.04 45.79 o -9 -5 1 61.52 16.09 51.29 o -8 -5 1 141.55 163.62 62.29 o -7 -5 1 564.90 465.43 74.39 o -6 -5 1 393.32 390.50 69.30 o -5 -5 1 537.42 595.08 45.37 o -4 -5 1 145.24 204.26 30.87 o -3 -5 1 761.25 641.53 39.09 o -2 -5 1 18.44 2.61 10.51 o -1 -5 1 176.53 265.65 20.57 o 0 -5 1 2334.88 2429.96 55.55 o 1 -5 1 885.51 1068.08 165.96 o 2 -5 1 5849.15 5905.98 162.80 o 3 -5 1 1413.64 1468.62 83.05 o 4 -5 1 2878.15 2963.65 120.72 o 5 -5 1 1973.91 2143.60 106.56 o 6 -5 1 1864.12 1878.92 101.34 o 7 -5 1 144.74 179.85 37.40 o 8 -5 1 344.01 319.66 37.39 o 9 -5 1 180.19 234.21 35.08 o 10 -5 1 87.18 105.50 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