# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' CrystalBuilderInfo $triclinic $P -1 $? $? $' _shelx_refln_list_code 4 _shelx_F_calc_maximum 338.25 _exptl_crystal_F_000 888.00 _reflns_d_resolution_high 0.8323 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.5170 _cell_length_b 13.2480 _cell_length_c 13.4590 _cell_angle_alpha 91.130 _cell_angle_beta 104.708 _cell_angle_gamma 109.798 _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 1.48 8.19 4.50 o 2 0 0 21951.88 21220.83 447.58 o 3 0 0 2.26 22.52 16.51 o 4 0 0 1258.92 1216.90 38.77 o 5 0 0 611.68 708.29 51.66 o 6 0 0 13921.76 13504.74 323.26 o 7 0 0 2774.02 3063.28 100.57 o 8 0 0 147.23 175.68 23.35 o 9 0 0 634.09 564.69 40.44 o 10 0 0 24.01 -3.86 23.20 o 11 0 0 35.62 89.34 28.47 o 12 0 0 825.11 826.48 148.80 o -12 1 0 16.09 -18.27 38.88 o -11 1 0 1356.60 1363.23 88.32 o -10 1 0 909.58 942.51 84.69 o -9 1 0 96.45 56.52 23.78 o -8 1 0 597.74 630.17 42.04 o -7 1 0 1535.80 1646.71 55.66 o -6 1 0 137.32 159.25 21.47 o -5 1 0 7759.73 7436.27 154.12 o -4 1 0 1849.72 1852.22 47.67 o -3 1 0 4161.31 3721.33 80.53 o -2 1 0 759.12 733.11 19.90 o 0 1 0 17.88 39.03 9.01 o 2 1 0 242.79 293.05 37.24 o 3 1 0 6086.19 5693.77 158.36 o 4 1 0 182.71 205.84 14.22 o 5 1 0 4327.54 3970.38 108.71 o 6 1 0 365.27 432.82 22.34 o 7 1 0 2161.07 2316.61 83.85 o 8 1 0 73.43 65.75 17.86 o 9 1 0 1455.50 1494.88 72.11 o 10 1 0 147.79 154.14 29.66 o 11 1 0 1426.36 1487.43 95.79 o 12 1 0 13.04 -22.80 44.88 o -12 2 0 992.52 914.76 122.98 o -11 2 0 1.86 -22.70 39.18 o -10 2 0 6.31 -11.07 26.18 o -9 2 0 228.58 231.58 33.18 o -8 2 0 525.44 521.16 35.16 o -7 2 0 189.85 203.88 54.50 o -6 2 0 11046.77 10511.83 457.87 o -5 2 0 2.70 -0.76 11.61 o -4 2 0 531.27 543.07 22.15 o -3 2 0 145.82 171.32 13.52 o -2 2 0 8272.98 7592.04 220.15 o -1 2 0 6.10 23.90 22.37 o 1 2 0 151.06 162.68 24.17 o 2 2 0 241.51 243.84 15.32 o 3 2 0 16.73 3.00 12.01 o 4 2 0 5958.84 6147.56 180.88 o 5 2 0 235.93 254.55 18.61 o 6 2 0 4877.11 5156.61 142.81 o 7 2 0 930.80 1036.62 46.25 o 8 2 0 1484.95 1473.36 62.65 o 9 2 0 632.18 621.69 64.71 o 10 2 0 975.85 927.24 57.83 o 11 2 0 26.75 -37.26 58.54 o -13 3 0 100.95 98.02 45.39 o -12 3 0 69.93 -32.43 37.38 o -11 3 0 114.46 94.29 30.37 o -10 3 0 497.50 511.43 59.30 o -9 3 0 1082.72 1020.20 49.26 o -8 3 0 75.86 100.61 18.20 o -7 3 0 1544.22 1507.51 78.87 o -6 3 0 0.24 -7.60 18.04 o -5 3 0 3270.02 3146.39 89.95 o -4 3 0 1511.75 1438.55 45.94 o -3 3 0 430.64 327.67 33.19 o -2 3 0 130.50 125.11 13.25 o -1 3 0 35712.57 34963.37 883.16 o 0 3 0 325.30 353.22 13.81 o 1 3 0 368.07 423.41 43.40 o 2 3 0 673.13 666.88 42.66 o 3 3 0 533.19 492.56 26.73 o 4 3 0 139.60 171.44 14.41 o 5 3 0 5855.18 5595.12 172.27 o 6 3 0 218.23 212.94 19.45 o 7 3 0 398.11 388.72 118.76 o 8 3 0 1.51 9.05 26.87 o 9 3 0 15.65 44.25 21.93 o 10 3 0 111.67 99.40 25.50 o 11 3 0 676.97 532.10 139.03 o -13 4 0 0.98 113.38 55.36 o -12 4 0 163.17 88.81 45.90 o -11 4 0 628.59 659.31 69.82 o -10 4 0 5.13 41.08 31.76 o -9 4 0 88.90 89.55 24.69 o -8 4 0 4.02 9.31 18.19 o -7 4 0 353.52 342.69 42.19 o -6 4 0 51.67 47.35 18.01 o -5 4 0 733.34 709.48 35.98 o -4 4 0 1091.57 1009.14 50.41 o -3 4 0 726.70 706.03 50.92 o -2 4 0 2064.98 2195.64 77.54 o -1 4 0 9.09 -10.72 11.15 o 0 4 0 207.60 269.77 18.92 o 1 4 0 2333.13 2386.30 61.50 o 2 4 0 12071.23 12402.47 269.78 o 3 4 0 426.46 400.14 21.02 o 4 4 0 2129.67 1899.67 71.54 o 5 4 0 147.18 141.41 18.31 o 6 4 0 767.86 802.76 46.55 o 7 4 0 15.24 -0.61 14.40 o 8 4 0 2703.99 2655.74 288.35 o 9 4 0 319.08 373.76 33.11 o 10 4 0 835.07 936.63 79.66 o -13 5 0 173.89 129.39 47.75 o -12 5 0 203.40 161.96 51.06 o -11 5 0 338.85 270.26 45.36 o -10 5 0 116.32 117.69 25.64 o -9 5 0 1430.58 1536.82 68.10 o -8 5 0 2.88 7.32 21.90 o -7 5 0 2585.47 2606.50 140.84 o -6 5 0 2382.28 2326.79 98.31 o -5 5 0 893.71 962.62 52.98 o -4 5 0 0.53 1.57 16.88 o -3 5 0 2677.23 2566.46 98.27 o -2 5 0 78.07 77.27 17.95 o -1 5 0 11842.72 11165.73 258.32 o 0 5 0 3188.44 3159.19 74.17 o 1 5 0 3457.93 3309.67 90.95 o 2 5 0 927.20 934.07 32.11 o 3 5 0 27.34 -4.16 21.02 o 4 5 0 87.59 72.06 17.71 o 5 5 0 6471.48 6622.26 214.39 o 6 5 0 66.14 69.35 14.71 o 7 5 0 2056.66 2080.32 98.40 o 8 5 0 192.59 174.91 83.92 o 9 5 0 4.07 -16.91 26.85 o 10 5 0 240.77 218.88 87.67 o -13 6 0 1.02 27.02 90.07 o -12 6 0 96.00 99.71 53.23 o -11 6 0 687.74 772.73 56.24 o -10 6 0 1711.67 1752.04 83.92 o -9 6 0 6.56 6.89 21.77 o -8 6 0 21.70 36.21 23.17 o -7 6 0 576.92 550.77 36.64 o -6 6 0 2870.51 2985.64 126.93 o -5 6 0 1942.40 1988.55 89.11 o -4 6 0 8257.32 8175.93 269.63 o -3 6 0 165.12 121.28 49.99 o -2 6 0 1334.58 1426.03 51.35 o -1 6 0 1083.78 1058.85 39.51 o 0 6 0 3921.27 3836.85 91.31 o 1 6 0 422.37 384.35 30.87 o 2 6 0 8113.84 8497.27 261.79 o 3 6 0 199.59 249.78 48.34 o 4 6 0 299.48 311.15 22.34 o 5 6 0 361.03 395.75 30.63 o 6 6 0 290.01 237.20 23.72 o 7 6 0 13.65 -7.77 34.38 o 8 6 0 303.61 325.04 59.00 o 9 6 0 59.97 77.76 95.77 o -13 7 0 23.26 15.01 69.35 o -12 7 0 167.05 222.44 52.39 o -11 7 0 1.63 15.90 31.70 o -10 7 0 482.75 513.30 44.68 o -9 7 0 850.79 804.76 104.21 o -8 7 0 297.20 297.63 29.41 o -7 7 0 1361.59 1509.26 67.44 o -6 7 0 360.43 345.10 37.95 o -5 7 0 317.63 329.44 58.85 o -4 7 0 1328.66 1224.07 62.16 o -3 7 0 10338.96 10304.83 303.67 o -2 7 0 52.07 51.25 15.41 o -1 7 0 9178.51 9878.54 236.26 o 0 7 0 681.65 712.39 25.69 o 1 7 0 2687.84 2956.89 83.75 o 2 7 0 415.55 446.63 25.53 o 3 7 0 1419.29 1418.58 55.73 o 4 7 0 567.45 603.31 46.55 o 5 7 0 1151.73 1182.16 51.62 o 6 7 0 10.54 -1.01 14.39 o 7 7 0 917.16 893.69 45.22 o 8 7 0 0.31 1.53 24.49 o 9 7 0 0.30 99.37 56.74 o -13 8 0 194.13 108.45 61.94 o -12 8 0 427.16 369.14 76.72 o -11 8 0 368.92 294.99 39.79 o -10 8 0 391.56 385.08 41.00 o -9 8 0 57.40 17.04 24.12 o -8 8 0 2.43 2.39 25.03 o -7 8 0 99.16 76.33 35.42 o -6 8 0 286.89 338.30 64.71 o -5 8 0 392.52 428.07 38.31 o -4 8 0 1976.21 2079.57 92.46 o -3 8 0 65.75 63.95 17.59 o -2 8 0 12.19 25.27 23.87 o -1 8 0 185.37 159.41 18.55 o 0 8 0 940.42 981.07 36.41 o 1 8 0 666.50 723.67 39.34 o 2 8 0 214.00 226.33 21.40 o 3 8 0 106.56 83.77 17.73 o 4 8 0 225.85 252.89 25.67 o 5 8 0 403.43 404.11 30.01 o 6 8 0 153.27 63.78 22.33 o 7 8 0 152.14 125.15 24.38 o 8 8 0 123.62 168.73 65.45 o -13 9 0 8.62 -3.00 78.96 o -12 9 0 2.17 71.72 50.83 o -11 9 0 215.34 228.58 73.86 o -10 9 0 248.02 224.86 76.86 o -9 9 0 81.13 69.72 27.95 o -8 9 0 52.07 61.39 40.46 o -7 9 0 8.53 23.50 30.35 o -6 9 0 129.96 107.65 31.46 o -5 9 0 110.85 46.07 28.60 o -4 9 0 41.99 3.32 46.23 o -3 9 0 53.95 55.24 21.06 o -2 9 0 51.09 65.78 30.17 o -1 9 0 567.85 575.65 34.43 o 0 9 0 206.21 205.96 35.73 o 1 9 0 2922.64 3147.52 108.91 o 2 9 0 141.34 140.73 18.06 o 3 9 0 986.02 975.36 53.16 o 4 9 0 5.71 27.88 20.87 o 5 9 0 137.58 151.61 24.33 o 6 9 0 167.85 214.10 34.95 o 7 9 0 377.51 336.89 80.47 o -12 10 0 11.85 8.78 51.04 o -11 10 0 3.34 -39.79 39.79 o -10 10 0 139.75 162.94 42.33 o -9 10 0 134.72 99.39 34.66 o -8 10 0 54.93 33.69 41.20 o -7 10 0 5.23 -11.05 29.75 o -6 10 0 51.67 16.46 31.50 o -5 10 0 63.32 53.73 32.96 o -4 10 0 81.29 53.66 23.71 o -3 10 0 203.47 188.60 26.33 o -2 10 0 1344.18 1413.88 71.69 o -1 10 0 53.85 34.32 17.91 o 0 10 0 1605.70 1723.39 86.17 o 1 10 0 2.98 -4.50 21.23 o 2 10 0 392.14 383.87 31.70 o 3 10 0 59.19 65.07 23.65 o 4 10 0 1763.75 1925.25 87.24 o 5 10 0 1.06 -25.43 40.38 o 6 10 0 350.27 222.19 75.06 o -12 11 0 57.74 111.74 60.28 o -11 11 0 44.59 -9.24 49.14 o -10 11 0 154.85 143.23 67.85 o -9 11 0 6.53 -3.20 42.54 o -8 11 0 73.37 144.69 50.68 o -7 11 0 169.78 245.63 111.24 o -6 11 0 123.56 137.05 36.89 o -5 11 0 416.54 388.26 95.49 o -4 11 0 194.69 170.01 26.03 o -3 11 0 154.07 165.33 45.04 o -2 11 0 225.17 216.62 34.53 o -1 11 0 645.90 648.74 69.52 o 0 11 0 90.22 57.74 46.69 o 1 11 0 590.43 645.09 87.98 o 2 11 0 7.89 34.92 24.37 o 3 11 0 59.32 55.57 31.37 o 4 11 0 0.71 15.01 22.43 o 5 11 0 109.10 77.76 81.06 o -11 12 0 4.20 15.62 54.41 o -10 12 0 78.21 38.52 48.03 o -9 12 0 297.92 256.11 99.98 o -8 12 0 114.19 121.19 43.69 o -7 12 0 24.79 28.90 46.54 o -6 12 0 7.96 58.03 32.26 o -5 12 0 3.71 -24.71 32.87 o -4 12 0 884.63 809.02 61.42 o -3 12 0 529.27 444.48 60.51 o -2 12 0 1606.46 1787.34 90.86 o -1 12 0 11.23 22.73 29.32 o 0 12 0 8.82 11.21 25.16 o 1 12 0 4.78 62.90 27.60 o 2 12 0 110.07 98.28 30.15 o 3 12 0 16.41 2.99 21.33 o 4 12 0 585.70 652.20 100.89 o -11 13 0 1.36 -28.15 51.05 o -10 13 0 194.64 173.42 55.91 o -9 13 0 0.19 15.01 66.65 o -8 13 0 158.54 150.72 80.76 o -7 13 0 626.09 487.72 81.04 o -6 13 0 62.67 24.94 29.60 o -5 13 0 287.50 261.50 43.07 o -4 13 0 106.56 150.87 43.98 o -3 13 0 0.77 -3.32 25.92 o -2 13 0 136.21 136.07 31.42 o -1 13 0 206.52 172.08 42.18 o 0 13 0 4.54 -27.84 28.20 o 1 13 0 69.89 13.45 41.67 o 2 13 0 144.45 150.69 39.23 o 3 13 0 26.09 54.04 74.76 o -10 14 0 53.16 21.32 84.36 o -9 14 0 126.09 116.49 84.07 o -8 14 0 58.15 9.01 75.36 o -7 14 0 36.85 21.32 45.33 o -6 14 0 14.61 111.35 49.31 o -5 14 0 3.14 13.38 38.75 o -4 14 0 27.09 70.84 43.92 o -3 14 0 152.83 178.27 40.71 o -2 14 0 31.43 56.48 44.88 o -1 14 0 1.94 37.74 39.10 o 0 14 0 1.43 33.04 49.64 o 1 14 0 18.44 46.75 35.09 o -8 15 0 46.93 15.01 51.04 o -7 15 0 0.94 0.00 30.02 o -6 15 0 6.86 -50.74 50.74 o -5 15 0 18.95 21.32 39.33 o -4 15 0 29.95 60.10 52.39 o -3 15 0 13.80 -11.70 23.86 o -2 15 0 3.66 17.02 50.81 o -1 15 0 1.05 -10.30 45.31 o 1 -15 1 1.78 5.73 27.08 o 2 -15 1 16.56 99.82 57.71 o 3 -15 1 0.04 -0.02 38.33 o 4 -15 1 8.04 -8.53 31.91 o 5 -15 1 18.07 17.71 38.73 o 6 -15 1 111.21 65.75 50.74 o 7 -15 1 3.69 -9.01 42.33 o 8 -15 1 1.38 -39.03 41.73 o -1 -14 1 25.08 92.79 50.84 o 0 -14 1 53.96 93.42 42.27 o 1 -14 1 22.93 177.13 74.46 o 2 -14 1 27.77 43.05 49.39 o 3 -14 1 97.87 118.81 49.69 o 4 -14 1 129.78 39.78 44.44 o 5 -14 1 484.77 472.12 52.40 o 6 -14 1 17.15 6.00 36.33 o 7 -14 1 0.16 -27.02 39.33 o 8 -14 1 0.62 72.05 114.38 o 9 -14 1 9.99 -12.01 86.76 o -3 -13 1 0.65 8.92 32.66 o -2 -13 1 1.39 31.19 35.56 o -1 -13 1 108.52 106.10 56.89 o 0 -13 1 550.29 587.27 89.93 o 1 -13 1 14.45 -16.65 31.95 o 2 -13 1 324.44 273.00 34.99 o 3 -13 1 194.06 184.06 35.94 o 4 -13 1 0.35 33.02 44.88 o 5 -13 1 204.20 193.15 33.85 o 6 -13 1 205.94 192.44 36.44 o 7 -13 1 126.94 135.56 49.19 o 8 -13 1 6.17 -96.37 96.37 o 9 -13 1 307.03 376.21 102.09 o 10 -13 1 53.64 -11.50 68.75 o -4 -12 1 2.40 14.41 42.56 o -3 -12 1 737.95 722.62 56.14 o -2 -12 1 275.52 263.01 42.94 o -1 -12 1 686.48 670.99 99.85 o 0 -12 1 4.15 14.98 46.68 o 1 -12 1 65.21 29.79 38.88 o 2 -12 1 1.60 1.23 52.24 o 3 -12 1 810.00 835.91 55.06 o 4 -12 1 1156.92 1171.43 91.76 o 5 -12 1 250.18 212.43 34.54 o 6 -12 1 16.26 -1.39 34.73 o 7 -12 1 2.12 24.02 38.21 o 8 -12 1 4.83 -37.79 80.76 o 9 -12 1 316.15 426.66 86.17 o 10 -12 1 422.51 378.77 61.25 o 11 -12 1 62.06 12.35 28.94 o -5 -11 1 22.28 -41.88 41.88 o -4 -11 1 124.80 106.78 27.19 o -3 -11 1 125.36 108.16 29.65 o -2 -11 1 869.81 922.88 60.66 o -1 -11 1 258.36 251.23 49.69 o 0 -11 1 1065.28 1075.02 69.76 o 1 -11 1 4.76 4.94 38.88 o 2 -11 1 107.68 109.40 25.83 o 3 -11 1 125.18 141.17 37.83 o 4 -11 1 109.28 110.12 26.03 o 5 -11 1 1274.71 1208.88 86.07 o 6 -11 1 478.77 477.90 57.12 o 7 -11 1 37.72 24.02 36.09 o 8 -11 1 398.91 382.18 61.32 o 9 -11 1 23.84 24.52 31.80 o 10 -11 1 13.43 14.86 40.68 o 11 -11 1 322.35 393.86 114.40 o 12 -11 1 83.61 108.38 48.19 o -6 -10 1 0.01 30.81 32.43 o -5 -10 1 189.79 179.54 49.69 o -4 -10 1 5.38 -4.60 16.98 o -3 -10 1 427.01 538.16 39.55 o -2 -10 1 397.74 449.61 85.73 o -1 -10 1 26.31 2.66 25.37 o 0 -10 1 86.66 81.69 26.32 o 1 -10 1 236.57 237.08 31.68 o 2 -10 1 44.80 27.92 23.87 o 3 -10 1 509.13 557.32 34.92 o 4 -10 1 387.77 390.91 61.56 o 5 -10 1 595.61 620.47 107.96 o 6 -10 1 653.72 556.67 58.25 o 7 -10 1 0.35 11.42 70.40 o 8 -10 1 12.81 47.70 39.12 o 9 -10 1 0.94 -28.35 28.35 o 10 -10 1 218.81 227.53 37.66 o 11 -10 1 191.87 211.04 64.85 o 12 -10 1 9.30 109.42 51.78 o -7 -9 1 0.37 -44.13 72.20 o -6 -9 1 694.08 617.20 94.44 o -5 -9 1 9.79 -10.69 19.59 o -4 -9 1 18.85 26.53 18.97 o -3 -9 1 348.91 305.01 26.83 o -2 -9 1 32.23 40.38 17.38 o -1 -9 1 266.64 293.29 45.19 o 0 -9 1 742.25 754.42 47.57 o 1 -9 1 1.08 -6.55 17.27 o 2 -9 1 1322.22 1541.16 55.85 o 3 -9 1 368.84 383.49 28.23 o 4 -9 1 173.35 221.87 33.75 o 5 -9 1 17.88 6.79 23.14 o 6 -9 1 8.78 40.55 34.60 o 7 -9 1 354.42 355.72 48.86 o 8 -9 1 192.97 162.86 30.32 o 9 -9 1 689.87 722.75 53.88 o 10 -9 1 6.64 9.80 30.87 o 11 -9 1 87.44 58.80 40.52 o 12 -9 1 0.09 30.43 46.53 o -8 -8 1 108.93 75.06 62.75 o -7 -8 1 109.30 107.31 26.03 o -6 -8 1 56.58 10.63 16.58 o -5 -8 1 6.25 17.66 20.31 o -4 -8 1 2.41 -18.01 18.01 o -3 -8 1 73.30 63.49 34.68 o -2 -8 1 349.14 351.02 50.60 o -1 -8 1 1076.61 1134.02 43.66 o 0 -8 1 11.40 0.33 18.75 o 1 -8 1 540.39 545.76 29.28 o 2 -8 1 317.84 308.92 24.48 o 3 -8 1 67.55 68.28 27.27 o 4 -8 1 637.86 711.60 50.64 o 5 -8 1 1096.48 1142.15 90.27 o 6 -8 1 458.47 489.62 44.42 o 7 -8 1 367.72 392.44 44.15 o 8 -8 1 697.22 795.21 67.42 o 9 -8 1 2.26 0.25 23.78 o 10 -8 1 435.61 455.34 42.84 o 11 -8 1 797.30 705.88 97.30 o 12 -8 1 220.79 292.40 75.36 o -9 -7 1 0.87 168.72 111.08 o -8 -7 1 31.31 15.01 30.32 o -7 -7 1 65.63 41.73 21.32 o -6 -7 1 1160.23 1140.51 61.47 o -5 -7 1 210.55 175.59 20.78 o -4 -7 1 1563.34 1742.16 61.51 o -3 -7 1 12.80 7.12 16.33 o -2 -7 1 73.31 40.15 14.41 o -1 -7 1 136.54 138.09 22.82 o 0 -7 1 1390.48 1451.15 42.66 o 1 -7 1 2.00 10.52 11.40 o 2 -7 1 803.38 805.46 46.11 o 3 -7 1 1289.37 1293.79 70.76 o 4 -7 1 3235.98 3135.67 120.95 o 5 -7 1 234.01 177.47 29.63 o 6 -7 1 378.32 375.02 44.89 o 7 -7 1 819.59 894.51 83.64 o 8 -7 1 434.42 470.79 40.84 o 9 -7 1 1139.69 1256.25 86.65 o 10 -7 1 976.08 1078.90 74.78 o 11 -7 1 34.35 37.87 40.38 o 12 -7 1 63.09 57.37 59.75 o 13 -7 1 81.00 -21.32 72.05 o -9 -6 1 442.30 384.77 54.11 o -8 -6 1 13.57 36.05 19.93 o -7 -6 1 2421.22 2565.54 111.18 o -6 -6 1 16.71 21.32 18.01 o -5 -6 1 12.26 39.03 21.32 o -4 -6 1 399.83 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