# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' C2c in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 712.30 _exptl_crystal_F_000 1872.00 _reflns_d_resolution_high 0.7855 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' '-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 18.9807 _cell_length_b 10.0541 _cell_length_c 19.7456 _cell_angle_alpha 90.000 _cell_angle_beta 110.974 _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 2 0 0 5690.95 5367.04 202.92 o 4 0 0 174278.44 141200.38 3788.69 o 8 0 0 17647.04 18750.74 437.41 o 10 0 0 44169.77 51670.45 1919.46 o 14 0 0 24048.95 30516.78 1163.69 o 16 0 0 2071.03 2919.57 223.63 o 18 0 0 1492.13 1548.82 211.20 o 20 0 0 338.36 484.52 202.92 o 22 0 0 2843.23 2737.36 277.46 o 1 1 0 3266.39 3426.52 72.35 o 3 1 0 13518.20 14925.80 461.75 o 5 1 0 2225.59 2552.46 77.75 o 7 1 0 1368.99 1304.75 86.81 o 9 1 0 854.12 881.15 59.21 o 11 1 0 788.73 839.46 54.55 o 13 1 0 7.66 7.67 78.90 o 15 1 0 556.97 499.64 95.14 o 17 1 0 1024.26 1348.41 126.75 o 19 1 0 238.15 347.07 242.26 o 21 1 0 472.62 535.29 145.63 o 0 2 0 82545.74 83785.52 3010.68 o 2 2 0 2509.89 2517.65 84.97 o 4 2 0 21094.83 21403.42 467.58 o 6 2 0 15889.53 16572.48 369.15 o 8 2 0 123.12 93.90 33.90 o 10 2 0 20589.83 21087.22 1089.34 o 12 2 0 966.84 1070.92 86.67 o 14 2 0 4664.89 4921.98 183.05 o 16 2 0 17.68 104.32 99.43 o 18 2 0 74.24 52.64 238.12 o 20 2 0 240.25 275.39 125.92 o 22 2 0 40.26 -17.38 147.01 o 1 3 0 28906.27 29135.96 746.65 o 3 3 0 21702.97 22507.79 414.44 o 5 3 0 2421.99 2178.34 61.90 o 7 3 0 97636.42 93896.01 2030.68 o 9 3 0 11070.43 11079.25 261.91 o 11 3 0 9757.10 9366.84 254.61 o 13 3 0 1022.02 1068.15 72.96 o 15 3 0 4338.28 4095.01 318.88 o 17 3 0 1092.65 1353.58 135.58 o 19 3 0 443.13 333.90 125.00 o 21 3 0 1498.45 1445.86 154.87 o 0 4 0 31363.82 32794.46 1188.54 o 2 4 0 3554.35 3348.81 99.43 o 4 4 0 303.89 321.51 21.00 o 6 4 0 30686.63 31088.74 574.89 o 8 4 0 1261.95 1001.08 48.58 o 10 4 0 4.64 19.17 42.19 o 12 4 0 1622.82 1603.22 82.50 o 14 4 0 378.81 377.21 66.04 o 16 4 0 1099.62 1206.57 135.33 o 18 4 0 15.46 -15.34 126.20 o 20 4 0 696.87 689.99 130.09 o 1 5 0 8704.64 8496.51 231.11 o 3 5 0 25227.96 25925.92 567.80 o 5 5 0 2898.42 2903.41 83.41 o 7 5 0 31140.20 31600.05 587.45 o 9 5 0 253.36 250.79 41.25 o 11 5 0 2203.44 2003.79 128.98 o 13 5 0 552.31 457.53 70.37 o 15 5 0 3.90 -44.44 64.87 o 17 5 0 1644.50 1771.03 125.27 o 19 5 0 37.63 -151.25 101.79 o 0 6 0 26247.53 27530.95 1010.46 o 2 6 0 1569.37 1702.21 157.37 o 4 6 0 1875.46 1869.66 66.89 o 6 6 0 1411.06 1453.71 62.75 o 8 6 0 4842.81 4754.20 109.91 o 10 6 0 4802.19 4335.25 107.07 o 12 6 0 2856.77 2645.81 90.19 o 14 6 0 2770.03 2605.29 118.95 o 16 6 0 102.56 160.18 78.18 o 18 6 0 1.67 -50.34 100.77 o 1 7 0 18029.91 17912.75 475.84 o 3 7 0 2522.64 2662.15 113.38 o 5 7 0 1897.71 1834.65 69.10 o 7 7 0 2141.69 2057.32 77.45 o 9 7 0 3353.52 3272.23 92.34 o 11 7 0 2.96 18.42 45.18 o 13 7 0 2317.61 2314.10 89.60 o 15 7 0 2578.75 2348.73 88.88 o 17 7 0 244.62 312.51 76.10 o 0 8 0 20909.52 20366.60 761.99 o 2 8 0 207.30 173.80 78.68 o 4 8 0 4250.90 4417.59 124.19 o 6 8 0 984.45 976.87 59.50 o 8 8 0 42.01 89.71 48.94 o 10 8 0 2833.53 2790.88 130.28 o 12 8 0 9.20 -38.02 57.69 o 14 8 0 164.14 200.92 72.13 o 16 8 0 157.52 195.48 79.13 o 1 9 0 27.40 -5.04 52.71 o 3 9 0 206.08 303.31 59.55 o 5 9 0 157.59 162.75 57.69 o 7 9 0 1478.77 1473.82 153.23 o 9 9 0 115.70 105.31 86.97 o 11 9 0 0.11 23.83 91.11 o 13 9 0 78.05 38.07 90.64 o 15 9 0 391.20 537.06 99.05 o 0 10 0 142.05 41.41 99.39 o 2 10 0 1296.73 1497.94 89.28 o 4 10 0 811.35 909.49 81.84 o 6 10 0 4750.89 4963.19 177.14 o 8 10 0 2641.06 2809.48 130.28 o 10 10 0 561.18 638.86 83.42 o 12 10 0 329.30 367.45 92.21 o 14 10 0 141.30 142.45 92.50 o 1 11 0 340.98 507.57 93.18 o 3 11 0 300.40 282.00 75.97 o 5 11 0 499.60 495.30 142.87 o 7 11 0 612.83 625.20 86.35 o 9 11 0 45.64 -47.38 85.46 o 11 11 0 28.63 121.02 90.55 o 0 12 0 34.89 120.10 128.38 o 2 12 0 58.60 53.64 92.21 o 4 12 0 102.55 227.77 88.42 o 6 12 0 594.83 657.23 122.17 o -21 1 1 348.25 437.49 136.32 o -19 1 1 903.83 1228.52 141.82 o -15 1 1 90.47 74.32 83.42 o -13 1 1 479.98 607.97 65.94 o -11 1 1 1327.60 1411.48 57.29 o -9 1 1 10740.22 11392.30 482.44 o -7 1 1 80536.90 81701.82 2413.06 o -5 1 1 29713.12 29380.77 1088.48 o -3 1 1 1759.25 1956.21 76.61 o -1 1 1 9920.20 9996.95 364.43 o 1 1 1 7838.66 8131.36 177.15 o 3 1 1 7474.82 7373.60 196.20 o 5 1 1 37170.97 40007.01 872.27 o 7 1 1 59981.43 59556.47 2254.47 o 9 1 1 18318.74 18362.92 499.22 o 11 1 1 10208.77 11281.43 476.24 o 13 1 1 440.22 551.68 77.80 o 15 1 1 4327.71 5115.71 209.36 o 17 1 1 5.71 90.07 104.93 o 19 1 1 3958.49 4600.44 223.66 o 21 1 1 210.30 359.46 145.01 o -22 2 1 124.61 268.19 238.12 o -20 2 1 34.39 66.68 153.23 o -18 2 1 232.99 178.07 117.13 o -16 2 1 3520.75 4011.73 190.07 o -14 2 1 10368.61 10713.45 501.70 o -12 2 1 2602.16 2711.94 108.62 o -10 2 1 39167.22 41101.20 1518.25 o -8 2 1 3603.43 3801.42 105.74 o -6 2 1 12642.81 12839.20 379.38 o -4 2 1 5747.24 5784.93 144.55 o -2 2 1 16799.01 17961.90 493.25 o 0 2 1 24755.70 26195.46 668.88 o 2 2 1 46011.62 46083.40 839.56 o 4 2 1 27083.36 28487.08 620.70 o 6 2 1 362.97 272.23 27.09 o 8 2 1 6768.22 6925.05 173.04 o 10 2 1 437.56 429.64 66.13 o 12 2 1 21713.00 21066.93 790.75 o 14 2 1 2817.41 2844.29 128.32 o 16 2 1 1760.63 2064.21 160.52 o 18 2 1 1793.78 1969.04 150.62 o 20 2 1 159.29 267.43 131.68 o -21 3 1 0.06 -276.78 250.54 o -19 3 1 558.86 536.09 133.21 o -17 3 1 136.34 63.27 93.53 o -15 3 1 49.51 -61.27 62.68 o -13 3 1 849.75 793.34 75.31 o -11 3 1 778.81 864.63 55.48 o -9 3 1 5.78 14.82 37.32 o -7 3 1 454.78 520.91 37.86 o -5 3 1 58.14 69.23 18.83 o -3 3 1 670.63 633.72 22.63 o -1 3 1 10150.44 10622.27 276.71 o 1 3 1 74.85 128.91 17.57 o 3 3 1 7102.80 7137.22 137.02 o 5 3 1 9174.16 9921.13 224.48 o 7 3 1 195.06 207.16 30.59 o 9 3 1 931.48 824.16 49.96 o 11 3 1 795.79 702.66 85.58 o 13 3 1 7975.79 7630.61 212.28 o 15 3 1 528.52 456.80 86.58 o 17 3 1 820.85 924.49 118.85 o 19 3 1 11.67 -77.45 194.64 o 21 3 1 105.10 79.17 157.37 o -20 4 1 2.22 -186.64 124.43 o -18 4 1 177.17 143.99 113.19 o -16 4 1 1781.77 1961.54 95.00 o -14 4 1 4969.95 5087.92 146.21 o -12 4 1 4276.03 4520.44 150.55 o -10 4 1 11091.23 11046.89 263.24 o -8 4 1 1038.53 891.76 45.62 o -6 4 1 156.22 121.66 22.20 o -4 4 1 11417.55 10695.75 203.18 o -2 4 1 48381.23 47734.84 1218.87 o 0 4 1 72993.11 70817.63 1803.77 o 2 4 1 28373.82 28688.77 737.30 o 4 4 1 30853.56 30613.75 563.67 o 6 4 1 191.65 256.65 26.24 o 8 4 1 1350.81 1203.21 54.32 o 10 4 1 1931.52 2084.75 87.27 o 12 4 1 8795.95 8269.79 276.17 o 14 4 1 6642.00 6660.11 196.94 o 16 4 1 276.63 78.40 121.95 o 18 4 1 287.86 281.07 98.99 o 20 4 1 36.93 -13.68 127.35 o -21 5 1 177.82 -13.89 314.73 o -19 5 1 103.37 196.36 127.35 o -17 5 1 2891.18 2844.20 120.72 o -15 5 1 1079.10 1309.60 124.93 o -13 5 1 36.24 72.58 56.15 o -11 5 1 3815.85 4226.78 138.94 o -9 5 1 6900.78 6525.74 164.35 o -7 5 1 4842.34 4602.47 101.59 o -5 5 1 1441.60 1313.38 49.37 o -3 5 1 8887.78 9033.49 206.48 o -1 5 1 13692.93 13844.22 364.49 o 1 5 1 600.96 639.15 39.45 o 3 5 1 3003.41 2788.58 87.49 o 5 5 1 8135.32 7583.30 191.87 o 7 5 1 10779.53 11297.19 221.50 o 9 5 1 3231.57 2941.24 82.26 o 11 5 1 5003.59 4243.03 127.07 o 13 5 1 1863.22 2196.99 102.77 o 15 5 1 82.15 87.24 101.58 o 17 5 1 184.66 133.07 145.31 o 19 5 1 605.90 699.07 203.82 o -20 6 1 263.67 74.76 291.96 o -18 6 1 572.05 561.04 133.26 o -16 6 1 42.50 -42.62 101.62 o -14 6 1 238.58 267.43 63.65 o -12 6 1 897.44 897.46 60.40 o -10 6 1 2944.46 2879.95 84.42 o -8 6 1 16506.46 15959.95 306.82 o -6 6 1 35.89 28.12 31.62 o -4 6 1 11693.05 11626.80 265.87 o -2 6 1 3.72 23.47 30.64 o 0 6 1 2163.44 2046.30 80.49 o 2 6 1 13810.87 14821.82 393.78 o 4 6 1 11639.69 11939.60 273.39 o 6 6 1 11576.03 11025.13 256.89 o 8 6 1 276.88 301.55 39.68 o 10 6 1 8671.63 8291.85 176.65 o 12 6 1 58.82 95.28 48.77 o 14 6 1 8.21 -86.47 66.11 o 16 6 1 215.88 369.06 75.27 o 18 6 1 609.50 570.42 109.55 o -19 7 1 368.16 230.61 173.08 o -17 7 1 784.04 763.62 102.21 o -15 7 1 44.45 20.59 65.37 o -13 7 1 171.75 179.16 56.39 o -11 7 1 355.75 283.98 45.99 o -9 7 1 191.43 159.92 37.69 o -7 7 1 9846.47 9529.09 289.92 o -5 7 1 256.87 223.37 38.11 o -3 7 1 7976.85 8042.85 191.00 o -1 7 1 13.77 8.28 41.41 o 1 7 1 321.42 363.51 44.75 o 3 7 1 5134.31 5481.77 139.71 o 5 7 1 5775.91 5664.57 158.28 o 7 7 1 9474.93 9192.02 222.95 o 9 7 1 216.46 250.61 42.52 o 11 7 1 2114.24 2028.60 76.33 o 13 7 1 372.10 303.01 58.53 o 15 7 1 1450.72 1622.24 116.56 o 17 7 1 333.98 233.64 76.67 o -16 8 1 1495.98 1473.47 92.97 o -14 8 1 81.23 27.96 62.61 o -12 8 1 323.28 453.90 76.73 o -10 8 1 1558.94 1383.91 99.39 o -8 8 1 7889.21 7360.32 222.55 o -6 8 1 167.40 168.74 101.46 o -4 8 1 3911.54 3928.23 134.61 o -2 8 1 6360.84 6450.09 193.27 o 0 8 1 2846.83 2956.98 90.79 o 2 8 1 1811.80 1967.02 109.74 o 4 8 1 3547.15 3441.61 107.38 o 6 8 1 3795.35 3856.50 114.81 o 8 8 1 15.17 47.50 45.96 o 10 8 1 1839.66 1826.87 87.16 o 12 8 1 115.75 164.84 53.86 o 14 8 1 710.47 613.46 77.93 o 16 8 1 4.62 47.08 78.94 o -15 9 1 742.49 624.79 142.87 o -13 9 1 323.21 277.08 78.57 o -11 9 1 1127.55 974.31 89.28 o -9 9 1 178.06 135.82 71.70 o -7 9 1 274.92 362.90 61.49 o -5 9 1 40.52 103.53 52.71 o -3 9 1 174.00 163.47 55.41 o -1 9 1 1877.75 2051.58 103.92 o 1 9 1 4525.59 4798.29 160.98 o 3 9 1 10213.39 10315.49 250.61 o 5 9 1 879.56 749.56 70.28 o 7 9 1 498.69 498.35 97.32 o 9 9 1 184.47 290.04 144.94 o 11 9 1 165.25 92.88 81.84 o 13 9 1 2691.09 2591.81 135.58 o 15 9 1 110.98 44.09 98.40 o -14 10 1 75.43 144.18 87.76 o -12 10 1 217.23 189.09 86.55 o -10 10 1 488.70 454.51 83.42 o -8 10 1 0.74 21.15 68.77 o -6 10 1 163.09 180.14 93.18 o -4 10 1 1786.45 1750.09 94.87 o -2 10 1 43.67 -7.86 57.05 o 0 10 1 1418.60 1657.97 99.56 o 2 10 1 938.29 1073.64 81.84 o 4 10 1 26.87 44.42 64.22 o 6 10 1 127.84 174.72 68.77 o 8 10 1 774.23 829.01 161.51 o 10 10 1 80.76 195.87 78.90 o 12 10 1 452.36 427.88 95.14 o -11 11 1 319.49 401.38 89.43 o -9 11 1 741.54 684.78 93.16 o -7 11 1 27.27 93.30 71.70 o -5 11 1 44.20 103.53 101.46 o -3 11 1 32.31 164.76 73.60 o -1 11 1 4062.22 3934.99 157.80 o 1 11 1 10.32 -125.51 97.32 o 3 11 1 1340.96 1392.63 101.37 o 5 11 1 529.66 572.38 81.58 o 7 11 1 3.56 -122.05 81.37 o 9 11 1 240.56 179.26 167.72 o 11 11 1 144.37 155.27 97.80 o -8 12 1 867.87 724.31 105.30 o -6 12 1 175.47 238.61 140.80 o -4 12 1 809.44 875.69 95.14 o -2 12 1 57.33 79.67 91.93 o 0 12 1 102.67 160.01 88.99 o 2 12 1 346.11 445.08 95.14 o 4 12 1 172.10 148.71 79.53 o 6 12 1 306.26 337.75 88.99 o -22 0 2 176.45 393.42 198.78 o -20 0 2 256.05 492.81 198.78 o -18 0 2 77.31 86.97 153.23 o -16 0 2 6773.63 8982.34 422.41 o -14 0 2 8.97 -62.12 111.81 o -12 0 2 27824.13 33833.50 933.44 o -10 0 2 162.30 160.38 48.25 o -8 0 2 18897.80 17966.15 501.12 o -6 0 2 43910.50 43781.44 3126.63 o -4 0 2 2989.69 3296.42 136.66 o -2 0 2 32505.05 33556.45 1209.24 o 0 0 2 903.97 1109.85 41.41 o 2 0 2 81422.93 83553.60 3006.54 o 4 0 2 4995.46 5339.66 163.28 o 6 0 2 1007.11 888.09 84.90 o 8 0 2 72.54 22.55 72.47 o 10 0 2 945.87 1054.55 105.60 o 12 0 2 18122.39 20279.48 593.74 o 14 0 2 64.00 178.07 111.81 o 16 0 2 3575.38 4017.00 265.04 o 18 0 2 3132.69 3354.40 252.62 o 20 0 2 34.69 49.69 198.78 o -21 1 2 10.86 -45.93 151.16 o -19 1 2 681.14 961.56 132.06 o -17 1 2 1977.74 2192.29 137.63 o -15 1 2 354.65 437.00 107.67 o -13 1 2 2421.43 2584.89 181.38 o -11 1 2 6830.25 7054.76 397.49 o -9 1 2 21299.80 22786.48 727.52 o -7 1 2 494.87 630.92 34.83 o -5 1 2 215869.61 185911.52 9200.95 o -3 1 2 226.79 222.56 13.63 o -1 1 2 2554.39 2430.06 65.84 o 1 1 2 139.20 195.62 29.51 o 3 1 2 25208.28 23063.33 916.70 o 5 1 2 64966.84 63340.53 2298.30 o 7 1 2 3341.11 3286.89 97.64 o 9 1 2 24149.78 24651.79 1159.55 o 11 1 2 4250.83 4314.95 195.17 o 13 1 2 2696.33 2908.80 148.95 o 15 1 2 327.53 423.92 89.28 o 17 1 2 2683.13 3014.74 166.22 o 19 1 2 43.65 101.89 125.51 o 21 1 2 2.00 -118.68 128.45 o -22 2 2 3.87 260.21 140.19 o -20 2 2 577.49 828.34 138.52 o -18 2 2 239.93 194.46 103.92 o -16 2 2 2704.11 2979.93 158.05 o -14 2 2 2.24 95.91 91.60 o -12 2 2 19751.45 21849.64 650.80 o -10 2 2 67.44 119.92 39.64 o -8 2 2 1102.18 1118.63 47.74 o -6 2 2 2650.93 2844.90 93.84 o -4 2 2 31903.57 32090.58 864.21 o -2 2 2 3776.70 3591.66 83.23 o 0 2 2 897.14 940.29 33.24 o 2 2 2 117859.00 111216.42 2465.06 o 4 2 2 129.82 163.45 28.76 o 6 2 2 2988.20 2932.21 82.60 o 8 2 2 691.49 688.09 64.58 o 10 2 2 4201.42 4040.23 154.61 o 12 2 2 3947.50 3938.67 138.97 o 14 2 2 143.42 173.87 76.74 o 16 2 2 1820.65 2464.38 125.08 o 18 2 2 1739.40 1869.72 242.26 o 20 2 2 658.97 1022.52 152.19 o -21 3 2 0.39 -10.35 125.92 o -19 3 2 1821.19 1908.27 221.56 o -17 3 2 2259.26 2294.19 455.54 o -15 3 2 819.67 887.41 85.76 o -13 3 2 111.30 178.77 56.13 o -11 3 2 818.25 1036.29 57.67 o -9 3 2 33405.26 33804.58 1025.12 o -7 3 2 3620.47 3489.06 80.89 o -5 3 2 88406.53 88819.66 1978.62 o -3 3 2 10658.63 11121.00 206.50 o -1 3 2 4639.70 4736.30 128.75 o 1 3 2 3863.25 3742.49 221.56 o 3 3 2 83.68 105.13 14.92 o 5 3 2 102098.18 100843.30 2177.04 o 7 3 2 411.85 484.58 35.92 o 9 3 2 30212.44 30262.84 672.58 o 11 3 2 2264.10 2366.09 114.84 o 13 3 2 765.51 688.31 74.50 o 15 3 2 762.10 709.17 124.20 o 17 3 2 1262.96 1346.21 116.01 o 19 3 2 757.57 966.82 139.07 o 21 3 2 76.16 91.11 169.79 o -22 4 2 83.83 -111.81 194.64 o -20 4 2 4.82 26.70 122.37 o -18 4 2 1622.84 1600.50 134.61 o -16 4 2 1294.08 1076.48 89.08 o -14 4 2 83.26 59.01 57.63 o -12 4 2 946.44 869.14 59.39 o -10 4 2 10395.91 10137.94 216.45 o -8 4 2 2507.20 2526.27 91.73 o -6 4 2 3129.17 3022.51 69.17 o -4 4 2 24100.41 24734.34 456.22 o -2 4 2 109.46 103.09 21.82 o 0 4 2 2054.12 2010.01 153.23 o 2 4 2 8411.50 9245.63 208.66 o 4 4 2 7561.71 7313.33 213.70 o 6 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