# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' patil118m in Cc (100K)' _shelx_refln_list_code 4 _shelx_F_calc_maximum 360.85 _exptl_crystal_F_000 1088.00 _reflns_d_resolution_high 0.7108 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, z+1/2' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z+1/2' _cell_length_a 12.1137 _cell_length_b 10.5012 _cell_length_c 18.6689 _cell_angle_alpha 90.000 _cell_angle_beta 107.882 _cell_angle_gamma 90.000 _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 4 0 -26 490.58 483.05 111.96 o 6 0 -26 42.76 -13.03 49.70 o 5 1 -26 133.64 332.01 90.48 o 7 1 -26 21.81 50.19 55.25 o 1 1 -25 405.60 367.71 66.34 o 3 1 -25 150.15 185.19 53.14 o 5 1 -25 100.09 114.61 66.35 o 7 1 -25 9.68 6.51 53.81 o 9 1 -25 121.47 121.61 69.25 o 2 2 -25 8.88 9.65 51.39 o 4 2 -25 73.81 69.49 58.15 o 6 2 -25 405.33 392.09 95.07 o 8 2 -25 56.39 171.79 70.70 o 3 3 -25 253.16 286.41 83.24 o 5 3 -25 303.10 288.34 86.86 o 7 3 -25 52.16 34.68 34.85 o 4 4 -25 21.45 29.20 59.60 o 6 4 -25 139.41 162.55 45.39 o 0 0 -24 473.55 272.41 84.21 o 2 0 -24 631.07 435.76 98.93 o 4 0 -24 106.44 95.79 64.42 o -1 1 -24 170.94 257.46 59.06 o 1 1 -24 109.21 91.83 45.28 o 3 1 -24 250.77 278.93 77.69 o 5 1 -24 294.74 291.23 82.28 o 7 1 -24 200.88 314.39 82.04 o 11 1 -24 284.42 192.79 62.73 o 0 2 -24 106.21 188.32 55.69 o 2 2 -24 46.14 35.95 52.36 o 4 2 -24 46.70 -11.34 48.98 o 6 2 -24 63.82 25.09 52.84 o 8 2 -24 71.14 63.90 32.67 o 10 2 -24 76.92 108.40 40.92 o 1 3 -24 121.52 131.02 68.28 o 3 3 -24 100.49 59.60 54.05 o 5 3 -24 30.00 23.29 46.09 o 7 3 -24 51.36 2.25 39.09 o 9 3 -24 163.58 131.24 42.38 o 0 4 -24 69.26 124.26 67.32 o 2 4 -24 695.83 844.74 125.95 o 4 4 -24 93.37 102.10 39.41 o 6 4 -24 87.60 135.68 40.26 o 8 4 -24 83.28 56.06 34.59 o 3 5 -24 230.19 210.85 48.00 o 5 5 -24 534.14 587.44 70.98 o 7 5 -24 33.60 25.60 33.29 o -3 1 -23 176.79 98.26 49.02 o -1 1 -23 162.27 253.89 55.18 o 1 1 -23 54.34 71.13 48.62 o 3 1 -23 63.59 -17.37 40.54 o 5 1 -23 40.26 103.51 57.91 o 9 1 -23 585.20 419.11 75.52 o 11 1 -23 305.05 353.00 77.45 o -2 2 -23 575.66 580.06 79.25 o 0 2 -23 107.27 84.38 42.39 o 2 2 -23 900.99 813.37 118.95 o 4 2 -23 239.34 255.52 75.28 o 6 2 -23 231.64 275.69 61.05 o 8 2 -23 484.77 499.37 67.68 o 10 2 -23 696.62 775.07 75.74 o 12 2 -23 13.59 19.54 40.29 o -1 3 -23 20.63 151.04 73.11 o 1 3 -23 187.00 145.25 67.80 o 3 3 -23 19.82 -59.84 42.95 o 5 3 -23 133.73 73.70 31.53 o 7 3 -23 132.41 71.44 34.90 o 9 3 -23 173.82 141.17 72.26 o 11 3 -23 99.81 239.84 69.97 o 0 4 -23 794.23 851.98 126.43 o 2 4 -23 108.22 112.43 37.85 o 4 4 -23 766.76 707.17 215.83 o 6 4 -23 183.44 151.87 39.71 o 8 4 -23 171.21 186.90 44.80 o 10 4 -23 30.59 109.54 52.36 o -1 5 -23 35.57 63.94 62.49 o 1 5 -23 368.70 425.07 62.49 o 3 5 -23 11.20 33.32 33.60 o 5 5 -23 188.93 113.99 94.95 o 7 5 -23 23.30 75.33 34.50 o 9 5 -23 24.82 -6.51 34.26 o 2 6 -23 743.11 732.68 78.66 o 4 6 -23 132.88 83.20 40.57 o 6 6 -23 149.92 179.90 48.08 o 8 6 -23 62.41 77.45 48.74 o 5 7 -23 717.59 770.18 81.66 o -4 0 -22 469.04 433.59 103.99 o -2 0 -22 24.24 1.45 52.60 o 0 0 -22 171.91 205.57 68.28 o 2 0 -22 432.37 460.85 94.34 o 10 0 -22 1040.13 827.12 99.65 o 12 0 -22 270.77 345.28 77.69 o -3 1 -22 917.92 883.15 98.56 o -1 1 -22 183.96 78.11 46.93 o 1 1 -22 121.73 140.67 58.63 o 3 1 -22 1006.50 877.07 117.99 o 5 1 -22 82.19 51.63 53.57 o 7 1 -22 582.93 588.01 78.18 o 9 1 -22 301.60 371.82 70.70 o 11 1 -22 125.44 105.11 34.56 o 13 1 -22 153.17 104.59 39.35 o -4 2 -22 97.87 40.89 47.47 o -2 2 -22 106.94 146.76 48.11 o 0 2 -22 101.58 114.85 60.08 o 2 2 -22 391.58 298.47 78.42 o 4 2 -22 67.91 58.10 30.03 o 6 2 -22 200.97 211.18 41.50 o 8 2 -22 15.19 28.25 28.61 o 10 2 -22 38.41 21.66 30.65 o 12 2 -22 81.60 17.13 39.81 o -3 3 -22 483.21 491.71 74.00 o -1 3 -22 407.27 511.28 102.06 o 1 3 -22 197.49 55.50 53.57 o 3 3 -22 144.63 100.45 36.41 o 5 3 -22 50.69 22.15 26.13 o 7 3 -22 14.16 17.52 28.11 o 9 3 -22 12.12 57.54 33.16 o 11 3 -22 71.42 193.99 61.53 o -2 4 -22 68.95 60.32 56.70 o 0 4 -22 88.18 162.85 49.58 o 2 4 -22 469.37 414.30 57.68 o 4 4 -22 292.35 276.35 54.17 o 6 4 -22 1223.38 1153.68 85.85 o 8 4 -22 22.19 37.22 29.19 o 10 4 -22 93.40 -20.03 32.33 o 12 4 -22 422.73 408.50 85.66 o -1 5 -22 82.14 48.08 35.77 o 1 5 -22 537.63 729.30 73.42 o 3 5 -22 863.58 992.81 83.07 o 5 5 -22 77.68 71.38 35.80 o 7 5 -22 8.11 47.21 32.97 o 9 5 -22 158.41 140.91 52.84 o 11 5 -22 1.76 21.96 39.09 o 0 6 -22 12.88 5.25 33.51 o 2 6 -22 14.63 56.24 36.55 o 4 6 -22 63.10 42.96 46.69 o 6 6 -22 210.21 242.99 49.63 o 8 6 -22 130.86 97.24 48.74 o 10 6 -22 218.24 204.13 63.70 o 1 7 -22 8.11 15.51 33.87 o 3 7 -22 132.70 209.67 50.74 o 5 7 -22 104.17 70.32 49.83 o 7 7 -22 57.10 51.38 34.56 o 4 8 -22 196.35 273.62 57.28 o -5 1 -21 104.57 174.20 55.85 o -3 1 -21 372.65 496.30 71.03 o -1 1 -21 239.18 114.78 41.34 o 1 1 -21 81.64 146.94 57.43 o 3 1 -21 406.46 482.09 89.03 o 5 1 -21 231.84 155.87 43.43 o 7 1 -21 136.05 153.22 48.26 o 9 1 -21 230.97 177.56 36.45 o 11 1 -21 398.35 510.88 78.18 o 13 1 -21 90.99 38.13 30.09 o -4 2 -21 707.64 673.85 79.99 o -2 2 -21 260.17 196.30 49.76 o 0 2 -21 128.06 197.61 66.35 o 2 2 -21 134.12 194.04 58.63 o 4 2 -21 191.08 210.42 52.36 o 6 2 -21 392.86 477.19 55.07 o 8 2 -21 547.97 593.89 60.93 o 10 2 -21 22.62 26.60 27.76 o 12 2 -21 565.05 628.53 66.94 o -3 3 -21 147.45 176.82 49.62 o -1 3 -21 273.40 273.86 74.56 o 1 3 -21 738.11 855.85 123.78 o 3 3 -21 112.72 123.42 35.48 o 5 3 -21 499.06 484.47 56.46 o 7 3 -21 230.09 273.34 67.32 o 9 3 -21 26.10 3.21 24.63 o 11 3 -21 104.97 32.57 39.81 o 13 3 -21 161.65 65.92 40.08 o -4 4 -21 93.55 156.38 52.85 o -2 4 -21 482.10 460.89 61.32 o 0 4 -21 458.36 561.50 63.34 o 2 4 -21 90.86 123.30 65.99 o 4 4 -21 36.26 94.97 34.40 o 6 4 -21 112.17 60.59 65.03 o 8 4 -21 1681.14 1668.99 98.60 o 10 4 -21 312.89 522.62 86.86 o 12 4 -21 14.35 36.20 42.83 o -3 5 -21 79.50 89.14 39.55 o -1 5 -21 90.97 98.41 40.33 o 1 5 -21 272.97 263.48 53.08 o 3 5 -21 8.36 47.39 31.69 o 5 5 -21 334.16 357.77 101.46 o 7 5 -21 17.31 9.02 43.43 o 9 5 -21 1.55 17.37 34.75 o 11 5 -21 141.81 259.38 67.32 o -2 6 -21 12.93 43.91 35.34 o 0 6 -21 1466.12 1832.85 113.57 o 2 6 -21 643.22 593.02 68.35 o 4 6 -21 1020.45 1132.23 86.94 o 6 6 -21 123.76 122.21 38.43 o 8 6 -21 109.63 84.21 44.40 o 10 6 -21 709.32 725.54 107.13 o -1 7 -21 1109.19 974.48 110.99 o 1 7 -21 254.88 167.41 46.30 o 3 7 -21 49.21 87.26 43.31 o 5 7 -21 31.29 77.95 39.18 o 7 7 -21 77.20 96.72 63.82 o 9 7 -21 141.26 172.76 60.08 o 0 8 -21 546.30 540.02 74.55 o 2 8 -21 142.39 132.07 47.14 o 4 8 -21 4.15 46.72 34.58 o 6 8 -21 63.33 41.49 36.11 o 8 8 -21 174.95 260.59 72.14 o -6 0 -20 241.48 278.68 85.90 o -4 0 -20 35.07 84.21 60.08 o -2 0 -20 882.45 800.82 114.13 o 0 0 -20 2751.10 2929.92 206.06 o 6 0 -20 4289.77 4352.78 232.36 o 8 0 -20 74.77 171.55 48.50 o 10 0 -20 1008.49 697.55 91.45 o 12 0 -20 61.40 60.80 45.12 o 14 0 -20 56.15 184.47 57.31 o -5 1 -20 31.12 92.49 46.98 o -3 1 -20 51.13 32.45 36.17 o -1 1 -20 544.26 487.00 65.61 o 1 1 -20 421.14 463.27 83.97 o 3 1 -20 242.55 188.77 36.60 o 5 1 -20 132.50 77.69 35.47 o 7 1 -20 1776.15 1757.04 128.12 o 9 1 -20 669.62 777.96 61.97 o 11 1 -20 332.98 400.18 52.38 o 13 1 -20 145.10 162.94 32.80 o -6 2 -20 3.41 2.17 56.46 o -4 2 -20 413.96 460.30 68.08 o -2 2 -20 17.14 14.37 31.57 o 0 2 -20 214.59 268.31 69.49 o 2 2 -20 129.56 157.78 44.52 o 4 2 -20 666.45 573.26 56.18 o 6 2 -20 86.72 100.87 32.23 o 8 2 -20 550.25 637.97 60.95 o 10 2 -20 14.36 41.07 24.77 o 12 2 -20 78.67 73.40 30.53 o 14 2 -20 21.44 47.07 26.89 o -5 3 -20 153.04 80.46 49.13 o -3 3 -20 279.68 324.34 58.30 o -1 3 -20 157.15 258.79 80.95 o 1 3 -20 731.14 779.95 93.26 o 3 3 -20 129.14 172.43 37.39 o 5 3 -20 86.34 69.15 28.84 o 7 3 -20 623.87 661.86 61.58 o 9 3 -20 338.29 281.88 45.98 o 11 3 -20 187.30 142.84 53.32 o 13 3 -20 116.82 63.73 28.15 o -4 4 -20 12.95 66.78 43.65 o -2 4 -20 564.43 526.14 61.37 o 0 4 -20 102.01 141.87 42.83 o 2 4 -20 24.45 42.04 27.65 o 4 4 -20 182.50 189.37 38.45 o 6 4 -20 793.40 845.22 69.14 o 8 4 -20 166.64 106.54 34.57 o 10 4 -20 34.85 21.23 35.23 o 12 4 -20 399.13 356.05 93.62 o -3 5 -20 218.48 232.93 53.69 o -1 5 -20 51.56 20.99 29.30 o 1 5 -20 122.14 116.90 37.50 o 3 5 -20 288.68 264.27 46.71 o 5 5 -20 341.86 415.52 61.41 o 7 5 -20 263.70 309.54 94.46 o 9 5 -20 99.91 166.73 56.70 o 11 5 -20 167.13 95.64 39.83 o -4 6 -20 108.88 101.98 50.19 o -2 6 -20 67.63 101.91 40.04 o 0 6 -20 150.82 199.75 47.13 o 2 6 -20 824.03 836.83 153.10 o 4 6 -20 203.10 133.39 39.66 o 6 6 -20 135.04 122.08 38.35 o 8 6 -20 92.36 94.58 46.09 o 10 6 -20 12.98 7.24 35.95 o 12 6 -20 165.24 129.07 54.17 o -3 7 -20 300.37 288.08 58.17 o -1 7 -20 39.90 71.47 35.38 o 1 7 -20 10.93 -14.92 28.41 o 3 7 -20 206.38 120.18 46.93 o 5 7 -20 3.37 2.34 28.70 o 7 7 -20 16.97 -5.93 26.60 o 9 7 -20 107.40 98.44 49.70 o 11 7 -20 177.15 131.40 43.60 o 0 8 -20 13.13 43.55 36.71 o 2 8 -20 43.28 52.34 45.60 o 4 8 -20 42.06 29.96 31.58 o 6 8 -20 136.06 109.39 39.82 o 8 8 -20 19.67 58.39 45.12 o 1 9 -20 174.27 208.31 49.98 o 3 9 -20 420.44 497.23 69.65 o 5 9 -20 314.24 300.72 130.41 o 7 9 -20 261.33 276.51 76.00 o -7 1 -19 302.63 257.45 88.07 o -5 1 -19 226.51 331.27 59.77 o -3 1 -19 0.67 0.98 30.91 o -1 1 -19 1423.10 1367.58 94.94 o 1 1 -19 289.70 297.02 70.46 o 3 1 -19 92.53 112.92 37.40 o 5 1 -19 927.87 823.75 82.28 o 7 1 -19 1026.05 1019.15 64.32 o 9 1 -19 92.10 34.58 22.63 o 11 1 -19 270.14 252.63 46.09 o 13 1 -19 59.52 43.30 23.28 o -6 2 -19 25.53 24.30 40.86 o -4 2 -19 107.69 88.07 41.80 o -2 2 -19 388.50 299.48 53.24 o 0 2 -19 431.74 424.30 64.78 o 2 2 -19 377.18 439.57 60.68 o 4 2 -19 1830.41 1727.02 119.80 o 6 2 -19 120.51 132.06 32.67 o 8 2 -19 950.03 760.50 60.53 o 10 2 -19 10.84 37.52 25.74 o 12 2 -19 148.10 131.91 31.92 o 14 2 -19 23.61 11.90 23.47 o -5 3 -19 188.85 148.74 48.45 o -3 3 -19 849.50 1020.67 135.65 o -1 3 -19 1459.26 1487.61 108.22 o 1 3 -19 454.12 341.69 47.10 o 3 3 -19 692.02 754.55 102.18 o 5 3 -19 638.49 643.42 58.47 o 7 3 -19 385.23 390.12 63.58 o 9 3 -19 137.14 136.59 34.65 o 11 3 -19 842.67 929.14 60.70 o 13 3 -19 245.97 216.29 34.15 o -6 4 -19 36.19 9.41 57.67 o -4 4 -19 23.48 -2.92 26.40 o -2 4 -19 20.61 -21.98 24.43 o 0 4 -19 1595.77 1486.29 99.77 o 2 4 -19 236.58 288.74 45.26 o 4 4 -19 311.51 367.52 49.10 o 6 4 -19 172.93 145.98 47.17 o 8 4 -19 143.84 146.77 37.76 o 10 4 -19 848.43 913.99 104.72 o 12 4 -19 39.49 35.57 30.13 o 14 4 -19 19.71 33.24 25.64 o -5 5 -19 880.71 868.78 82.27 o -3 5 -19 142.89 217.32 46.45 o -1 5 -19 104.24 63.05 32.87 o 1 5 -19 22.68 4.68 24.25 o 3 5 -19 289.87 218.55 41.94 o 5 5 -19 51.30 78.15 29.78 o 7 5 -19 88.01 91.32 32.94 o 9 5 -19 49.17 39.33 38.36 o 11 5 -19 20.91 24.74 35.11 o 13 5 -19 48.82 50.08 34.32 o -4 6 -19 333.08 276.59 55.48 o -2 6 -19 326.63 278.07 51.71 o 0 6 -19 795.71 881.04 78.12 o 2 6 -19 1565.30 1769.22 102.82 o 4 6 -19 151.67 186.14 42.84 o 6 6 -19 412.25 465.03 59.11 o 8 6 -19 125.60 192.79 58.87 o 10 6 -19 394.52 501.17 69.49 o 12 6 -19 856.08 889.01 82.15 o -3 7 -19 198.66 163.13 46.61 o -1 7 -19 355.75 329.78 132.22 o 1 7 -19 67.49 87.96 37.40 o 3 7 -19 830.78 871.75 77.27 o 5 7 -19 68.95 142.14 40.78 o 7 7 -19 4.09 6.02 26.54 o 9 7 -19 299.76 337.56 75.52 o 11 7 -19 529.17 470.75 86.50 o -2 8 -19 58.66 58.64 37.54 o 0 8 -19 740.88 928.64 115.58 o 2 8 -19 560.83 620.88 114.61 o 4 8 -19 12.34 49.70 33.34 o 6 8 -19 65.24 61.47 34.01 o 8 8 -19 566.53 479.19 88.31 o 10 8 -19 925.66 834.86 82.38 o -1 9 -19 108.70 69.21 74.32 o 1 9 -19 358.19 288.87 53.33 o 3 9 -19 269.89 364.60 60.12 o 5 9 -19 82.90 145.45 42.26 o 7 9 -19 113.04 112.44 56.46 o 9 9 -19 94.56 48.93 38.88 o 2 10 -19 16.50 18.98 41.62 o 4 10 -19 116.38 24.46 34.97 o 6 10 -19 16.17 19.30 45.36 o -6 0 -18 554.27 465.20 93.14 o -4 0 -18 1186.70 1609.61 140.67 o -2 0 -18 347.09 298.47 72.39 o 0 0 -18 143.65 95.31 48.74 o 4 0 -18 3912.40 3582.36 187.96 o 6 0 -18 237.50 252.63 49.22 o 8 0 -18 3320.32 3336.73 191.34 o 10 0 -18 3989.42 4151.55 235.74 o 12 0 -18 253.70 119.31 63.34 o 14 0 -18 13.18 -35.63 25.36 o -7 1 -18 24.86 114.85 65.87 o -5 1 -18 394.72 383.11 102.79 o -3 1 -18 112.72 84.20 36.76 o -1 1 -18 156.78 152.01 54.29 o 1 1 -18 989.61 1004.34 90.24 o 3 1 -18 421.18 436.73 56.94 o 5 1 -18 461.62 399.79 39.44 o 7 1 -18 284.92 189.22 33.00 o 9 1 -18 226.40 207.00 35.46 o 11 1 -18 138.66 172.04 27.21 o 13 1 -18 109.07 95.34 27.73 o 15 1 -18 57.40 104.13 29.53 o -8 2 -18 47.40 30.16 62.73 o -6 2 -18 501.72 570.33 97.24 o -4 2 -18 83.08 110.54 40.06 o -2 2 -18 931.86 1081.85 74.76 o 0 2 -18 762.79 725.94 60.64 o 2 2 -18 504.03 417.97 45.54 o 4 2 -18 324.02 297.61 42.20 o 6 2 -18 6388.05 6074.34 309.09 o 8 2 -18 716.61 723.16 56.44 o 10 2 -18 56.70 75.62 32.28 o 12 2 -18 0.72 -15.61 16.72 o 14 2 -18 53.30 112.44 39.56 o -7 3 -18 35.48 7.00 56.94 o -5 3 -18 810.12 850.73 83.61 o -3 3 -18 63.01 72.36 31.95 o -1 3 -18 1348.64 1361.76 83.48 o 1 3 -18 547.72 474.52 93.26 o 3 3 -18 11.92 17.27 23.16 o 5 3 -18 39.14 59.33 36.80 o 7 3 -18 368.67 296.21 43.45 o 9 3 -18 88.57 66.25 23.00 o 11 3 -18 478.08 430.39 43.72 o 13 3 -18 734.92 878.70 63.84 o -6 4 -18 82.94 44.90 35.46 o -4 4 -18 36.72 48.69 42.83 o -2 4 -18 91.35 63.25 31.41 o 0 4 -18 306.93 322.81 38.87 o 2 4 -18 51.18 35.05 27.39 o 4 4 -18 1713.32 1816.89 93.99 o 6 4 -18 15.22 25.05 23.39 o 8 4 -18 226.96 228.81 47.17 o 10 4 -18 1286.63 1218.86 84.11 o 12 4 -18 26.14 39.96 26.48 o 14 4 -18 90.19 86.26 28.67 o -5 5 -18 1203.43 1408.11 98.93 o -3 5 -18 504.18 608.25 93.02 o -1 5 -18 68.69 40.40 30.42 o 1 5 -18 497.40 489.55 56.22 o 3 5 -18 364.62 410.81 61.17 o 5 5 -18 269.50 215.17 65.63 o 7 5 -18 203.78 201.83 39.05 o 9 5 -18 119.07 155.04 38.49 o 11 5 -18 53.13 18.50 29.82 o 13 5 -18 195.24 103.54 32.65 o -6 6 -18 162.19 91.28 42.62 o -4 6 -18 96.67 54.23 36.04 o -2 6 -18 110.13 54.23 31.30 o 0 6 -18 164.74 153.12 39.07 o 2 6 -18 338.68 438.46 56.02 o 4 6 -18 1244.77 1157.44 123.30 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