# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' 1 in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 593.60 _exptl_crystal_F_000 1632.00 _reflns_d_resolution_high 0.8393 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 21.9500 _cell_length_b 11.8410 _cell_length_c 13.0570 _cell_angle_alpha 90.000 _cell_angle_beta 93.700 _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 6 0 0 10582.88 9260.86 661.71 o 8 0 0 5097.81 4459.04 367.07 o 10 0 0 16156.00 15551.44 1102.61 o 12 0 0 17679.16 17009.87 1214.25 o 14 0 0 597.99 307.12 217.26 o 16 0 0 5523.91 6007.85 544.16 o 18 0 0 3852.53 3202.74 453.14 o 20 0 0 627.12 408.93 236.41 o 22 0 0 760.06 1262.49 398.68 o 24 0 0 106.09 203.69 279.69 o 26 0 0 228.05 420.66 387.95 o 1 1 0 3556.72 2759.49 136.77 o 3 1 0 3132.21 2142.69 543.80 o 5 1 0 4847.46 3776.48 143.72 o 7 1 0 668.76 590.35 79.58 o 9 1 0 1535.21 1801.52 152.27 o 11 1 0 11276.71 9662.04 423.66 o 13 1 0 2281.19 2087.79 182.80 o 15 1 0 461.71 532.16 137.54 o 17 1 0 843.19 905.52 176.75 o 19 1 0 564.89 650.32 185.62 o 21 1 0 1485.94 1495.56 237.61 o 23 1 0 58.09 -2.09 196.65 o 25 1 0 12.37 -124.70 213.93 o 0 2 0 44346.00 53884.07 3506.88 o 2 2 0 11633.65 11784.30 453.86 o 4 2 0 34914.55 33908.59 1110.67 o 6 2 0 12669.18 11024.59 358.84 o 8 2 0 2210.89 2167.21 95.26 o 10 2 0 68.45 -26.05 50.76 o 12 2 0 14.42 51.01 98.25 o 14 2 0 30.67 -104.64 109.54 o 16 2 0 466.81 394.70 147.07 o 18 2 0 1239.65 1314.88 199.65 o 20 2 0 670.76 703.09 198.78 o 22 2 0 473.50 266.81 204.95 o 24 2 0 14.22 -240.38 208.05 o 1 3 0 5029.37 5799.93 363.95 o 3 3 0 3734.84 3928.54 152.78 o 5 3 0 11902.91 11598.47 399.73 o 7 3 0 1053.66 1128.27 118.06 o 9 3 0 1301.98 1340.17 92.13 o 11 3 0 444.47 458.84 74.34 o 13 3 0 8.48 -101.52 85.38 o 15 3 0 16.18 -137.78 121.16 o 17 3 0 12.68 -101.75 137.82 o 19 3 0 1313.84 1304.15 212.33 o 21 3 0 584.33 692.84 218.09 o 23 3 0 199.61 161.89 211.18 o 25 3 0 57.14 -65.20 212.08 o 0 4 0 15629.12 17786.03 1201.15 o 2 4 0 4643.99 4762.85 184.55 o 4 4 0 1982.49 1834.54 100.89 o 6 4 0 217.40 172.07 54.30 o 8 4 0 2826.73 2732.41 119.51 o 10 4 0 4946.53 4700.30 201.37 o 12 4 0 9313.68 8187.80 320.55 o 14 4 0 1663.38 1754.87 200.17 o 16 4 0 331.77 75.79 143.96 o 18 4 0 834.60 997.57 192.48 o 20 4 0 17.07 -170.43 166.88 o 22 4 0 173.02 -157.11 196.54 o 24 4 0 36.63 100.85 314.46 o 1 5 0 33917.69 37942.57 1254.62 o 3 5 0 2489.85 2681.09 148.65 o 5 5 0 44967.26 48083.59 1585.34 o 7 5 0 7293.91 5721.47 331.43 o 9 5 0 1549.91 1530.61 117.84 o 11 5 0 8152.72 7638.47 406.41 o 13 5 0 329.01 383.68 93.69 o 15 5 0 1556.07 1432.40 185.35 o 17 5 0 4685.57 4174.71 386.50 o 19 5 0 1023.09 1070.25 276.07 o 21 5 0 292.80 268.65 263.77 o 23 5 0 696.61 758.45 330.89 o 0 6 0 1173.59 1162.03 139.04 o 2 6 0 337.85 546.41 94.64 o 4 6 0 2007.30 1981.38 139.01 o 6 6 0 20022.97 19273.47 668.35 o 8 6 0 225.97 258.24 75.07 o 10 6 0 2831.35 3244.20 178.01 o 12 6 0 1841.98 1782.89 150.80 o 14 6 0 41.31 -68.54 296.57 o 16 6 0 1860.77 2071.13 297.41 o 18 6 0 240.67 29.97 220.89 o 20 6 0 166.53 59.26 253.38 o 22 6 0 252.59 -78.73 279.81 o 1 7 0 6812.37 8543.59 332.96 o 3 7 0 132.70 69.22 94.59 o 5 7 0 6201.98 6819.21 281.44 o 7 7 0 238.74 300.19 130.63 o 9 7 0 280.88 390.89 121.54 o 11 7 0 1470.46 1305.41 192.42 o 13 7 0 115.18 -39.78 114.08 o 15 7 0 601.22 443.14 216.57 o 17 7 0 165.43 259.03 230.05 o 19 7 0 80.01 7.06 237.67 o 21 7 0 132.50 354.20 281.20 o 0 8 0 75.32 240.28 234.08 o 2 8 0 630.32 924.76 233.65 o 4 8 0 38.51 -130.99 104.59 o 6 8 0 201.97 237.20 116.78 o 8 8 0 287.84 327.63 118.67 o 10 8 0 95.75 20.42 115.24 o 12 8 0 75.78 -37.46 121.76 o 14 8 0 0.42 -107.36 150.62 o 16 8 0 0.17 0.38 209.77 o 18 8 0 107.40 79.70 236.97 o 20 8 0 9.36 -207.41 355.95 o 1 9 0 179.44 381.03 205.92 o 3 9 0 812.41 1327.57 302.14 o 5 9 0 1290.05 1888.84 223.54 o 7 9 0 2655.09 2313.76 196.44 o 9 9 0 564.54 564.38 147.32 o 11 9 0 631.44 709.24 224.97 o 13 9 0 11.63 -52.28 138.79 o 15 9 0 257.61 -37.92 216.38 o 17 9 0 3.59 -66.22 229.68 o 19 9 0 61.77 406.85 276.44 o 0 10 0 910.02 2244.28 437.27 o 2 10 0 1741.29 2782.56 535.87 o 4 10 0 965.27 1618.06 294.47 o 6 10 0 4511.86 4875.65 369.82 o 8 10 0 639.24 412.35 203.64 o 10 10 0 14.14 22.31 142.15 o 12 10 0 1558.21 1165.19 243.15 o 14 10 0 100.77 -99.30 217.93 o 16 10 0 320.01 18.33 250.62 o 18 10 0 225.51 -60.71 268.46 o 1 11 0 685.90 1391.33 302.92 o 3 11 0 251.55 337.96 258.22 o 5 11 0 1258.28 1555.76 325.00 o 7 11 0 2721.28 2952.91 314.62 o 9 11 0 1028.75 1028.72 245.84 o 11 11 0 172.60 108.03 213.26 o 13 11 0 275.24 -58.66 212.38 o 15 11 0 106.87 1.38 408.26 o 0 12 0 230.82 162.15 391.40 o 2 12 0 78.69 109.28 283.25 o 4 12 0 272.43 444.45 312.81 o 6 12 0 276.76 -114.59 297.55 o 8 12 0 112.88 -186.07 236.06 o 10 12 0 41.59 14.90 237.44 o 12 12 0 452.57 283.69 244.27 o 1 13 0 13.97 277.78 324.04 o 3 13 0 114.44 3.75 314.65 o 5 13 0 18.95 78.60 348.84 o 7 13 0 68.88 -172.15 431.01 o 9 13 0 36.63 120.14 334.24 o 0 14 0 24.99 -63.69 455.07 o 2 14 0 1.45 -66.68 360.95 o -25 1 1 34.08 -53.91 220.88 o -23 1 1 130.09 33.72 225.82 o -21 1 1 51.57 121.52 189.88 o -19 1 1 146.54 72.38 160.78 o -17 1 1 6642.90 6430.30 348.67 o -15 1 1 2505.70 3002.18 460.71 o -13 1 1 7.89 -109.65 109.33 o -11 1 1 481.28 423.57 116.81 o -9 1 1 9387.05 8968.09 469.23 o -7 1 1 14873.44 13243.42 805.61 o -5 1 1 18944.75 16897.82 562.39 o -3 1 1 39934.43 34435.98 1611.94 o -1 1 1 673.75 660.29 57.60 o 1 1 1 17886.06 18686.78 2328.21 o 3 1 1 7976.95 6984.19 847.51 o 5 1 1 4197.36 4553.79 153.38 o 7 1 1 397.22 253.30 49.51 o 9 1 1 11859.98 10618.30 337.05 o 11 1 1 440.86 305.35 68.36 o 13 1 1 1916.21 1890.96 176.45 o 15 1 1 223.47 267.07 132.13 o 17 1 1 497.13 606.05 166.20 o 19 1 1 1.44 25.03 164.16 o 21 1 1 208.51 111.63 183.02 o 23 1 1 14.38 -77.06 194.93 o 25 1 1 22.18 -90.14 235.82 o -24 2 1 60.15 -93.88 287.94 o -22 2 1 915.73 958.72 229.10 o -20 2 1 115.38 -37.38 170.93 o -18 2 1 372.49 482.14 172.90 o -16 2 1 5413.26 5152.52 297.73 o -14 2 1 3.64 -42.78 111.70 o -12 2 1 16088.78 14858.51 625.39 o -10 2 1 12244.88 11515.36 414.43 o -8 2 1 4280.28 3985.11 141.83 o -6 2 1 26664.35 23522.19 895.25 o -4 2 1 18174.50 16421.73 590.86 o -2 2 1 5013.40 4024.32 1082.44 o 0 2 1 12057.84 9171.49 3911.95 o 2 2 1 20551.59 20032.55 962.20 o 4 2 1 199556.98 200456.67 5812.53 o 6 2 1 16364.72 13173.24 404.70 o 8 2 1 2268.55 2024.72 97.57 o 10 2 1 8884.05 8274.00 277.12 o 12 2 1 14094.15 13292.65 759.55 o 14 2 1 664.26 737.90 140.95 o 16 2 1 2488.76 3170.60 419.57 o 18 2 1 1281.50 1393.26 206.58 o 20 2 1 16.30 -106.14 167.17 o 22 2 1 1988.65 2042.53 259.06 o 24 2 1 17.15 -19.15 221.90 o -25 3 1 2.69 -194.97 219.31 o -23 3 1 305.70 270.58 217.46 o -21 3 1 220.85 246.46 196.03 o -19 3 1 40.82 -134.15 194.68 o -17 3 1 5664.53 5734.47 328.91 o -15 3 1 1244.45 970.72 177.20 o -13 3 1 3362.49 3622.11 194.03 o -11 3 1 6924.85 6273.84 220.47 o -9 3 1 556.69 530.65 63.54 o -7 3 1 6502.58 5695.12 216.40 o -5 3 1 58684.42 55985.80 2722.53 o -3 3 1 217.46 212.40 49.68 o -1 3 1 49925.34 49149.91 9548.77 o 1 3 1 61767.54 49050.02 24105.20 o 3 3 1 3410.85 2548.80 512.13 o 5 3 1 11408.26 9344.74 332.73 o 7 3 1 30665.71 27035.69 903.63 o 9 3 1 1263.74 1022.59 123.99 o 11 3 1 16512.06 14802.28 678.27 o 13 3 1 507.73 497.38 86.74 o 15 3 1 966.31 902.45 153.83 o 17 3 1 1930.56 2051.81 211.73 o 19 3 1 184.30 -114.19 156.54 o 21 3 1 751.47 584.59 207.13 o 23 3 1 609.62 1099.07 274.74 o 25 3 1 1.34 -219.85 235.06 o -24 4 1 146.47 440.32 300.97 o -22 4 1 1393.95 1666.61 325.96 o -20 4 1 370.40 207.68 184.07 o -18 4 1 848.42 893.65 193.12 o -16 4 1 3825.63 3912.30 275.96 o -14 4 1 22.16 -45.55 111.36 o -12 4 1 760.14 782.89 111.55 o -10 4 1 3967.75 3574.21 146.46 o -8 4 1 1650.98 1708.41 150.10 o -6 4 1 15319.34 14231.75 664.32 o -4 4 1 17331.46 17768.83 605.83 o -2 4 1 28736.99 33152.19 1655.19 o 0 4 1 1583.43 1595.80 117.28 o 2 4 1 10409.35 10652.72 801.85 o 4 4 1 601.11 425.99 94.38 o 6 4 1 8432.90 6432.22 331.58 o 8 4 1 47.27 -55.49 57.89 o 10 4 1 6486.24 5906.10 261.44 o 12 4 1 451.70 476.53 91.60 o 14 4 1 45.31 -71.17 112.15 o 16 4 1 15.61 -101.28 129.29 o 18 4 1 570.30 484.13 181.82 o 20 4 1 10.28 62.93 185.23 o 22 4 1 50.56 -42.75 206.46 o 24 4 1 247.55 63.48 551.16 o -23 5 1 229.76 -71.17 281.95 o -21 5 1 151.14 -130.56 255.74 o -19 5 1 458.65 309.35 251.25 o -17 5 1 307.95 135.17 223.98 o -15 5 1 197.70 11.72 189.17 o -13 5 1 1626.82 1645.51 205.07 o -11 5 1 443.34 397.64 141.12 o -9 5 1 138.70 153.66 70.18 o -7 5 1 21.95 -39.23 72.98 o -5 5 1 127.99 187.95 77.30 o -3 5 1 487.59 626.42 86.56 o -1 5 1 5098.09 5785.27 230.73 o 1 5 1 178.42 254.47 75.26 o 3 5 1 294.55 384.79 75.19 o 5 5 1 26.96 -92.62 66.34 o 7 5 1 10893.84 10232.41 544.11 o 9 5 1 2.55 -45.40 67.58 o 11 5 1 268.76 205.89 84.83 o 13 5 1 32.14 33.20 84.72 o 15 5 1 291.22 357.82 144.45 o 17 5 1 22.34 45.32 156.50 o 19 5 1 523.00 415.66 353.92 o 21 5 1 0.58 -256.94 259.60 o 23 5 1 240.30 21.48 574.91 o -22 6 1 145.11 93.57 480.74 o -20 6 1 260.30 -205.06 312.60 o -18 6 1 610.97 315.15 253.54 o -16 6 1 283.44 169.57 216.86 o -14 6 1 38.86 -32.99 174.65 o -12 6 1 738.38 617.58 119.54 o -10 6 1 1258.41 1351.38 203.66 o -8 6 1 3061.63 2632.24 344.69 o -6 6 1 1704.74 1848.23 279.67 o -4 6 1 33.14 -45.16 84.52 o -2 6 1 3245.38 4239.98 193.59 o 0 6 1 3200.13 4160.31 507.37 o 2 6 1 3941.63 4717.49 265.88 o 4 6 1 346.39 246.30 88.36 o 6 6 1 4695.01 4999.51 219.36 o 8 6 1 122.72 87.87 73.84 o 10 6 1 15.48 -29.74 78.65 o 12 6 1 310.75 280.72 97.67 o 14 6 1 269.42 206.62 131.72 o 16 6 1 698.06 649.80 225.43 o 18 6 1 15.24 -74.52 220.09 o 20 6 1 1.35 -282.52 367.66 o 22 6 1 131.07 -239.80 276.33 o -21 7 1 736.25 686.77 477.52 o -19 7 1 63.99 12.23 260.34 o -17 7 1 1313.85 1086.59 284.79 o -15 7 1 569.15 526.17 227.60 o -13 7 1 785.28 903.29 142.90 o -11 7 1 5619.56 5506.18 646.28 o -9 7 1 249.25 156.09 106.99 o -7 7 1 1419.54 1585.23 192.82 o -5 7 1 2294.99 2255.22 168.68 o -3 7 1 1599.33 2294.89 265.00 o -1 7 1 22899.54 27610.95 1148.12 o 1 7 1 4484.83 4945.64 215.51 o 3 7 1 5264.06 6187.65 261.08 o 5 7 1 5933.80 5869.99 253.15 o 7 7 1 4373.10 4127.04 207.05 o 9 7 1 891.86 613.11 155.15 o 11 7 1 2480.15 2239.76 173.60 o 13 7 1 1348.58 1232.68 151.59 o 15 7 1 894.03 610.19 217.86 o 17 7 1 213.84 -24.44 216.06 o 19 7 1 70.71 -250.08 238.30 o 21 7 1 55.30 143.40 286.73 o -20 8 1 31.71 -138.71 275.98 o -18 8 1 565.48 600.23 281.18 o -16 8 1 719.89 638.08 350.83 o -14 8 1 122.88 -45.47 199.13 o -12 8 1 2586.01 3202.26 334.42 o -10 8 1 4626.32 4569.34 277.41 o -8 8 1 644.43 682.62 140.78 o -6 8 1 2945.50 3288.94 321.06 o -4 8 1 5564.30 6699.34 291.77 o -2 8 1 2703.49 3569.92 215.21 o 0 8 1 5249.27 5852.08 304.06 o 2 8 1 7754.66 8616.02 739.61 o 4 8 1 1172.76 1277.34 144.51 o 6 8 1 8191.30 8778.14 389.00 o 8 8 1 5.84 -39.33 111.59 o 10 8 1 3625.55 3263.35 251.00 o 12 8 1 29.73 37.11 127.40 o 14 8 1 208.69 125.92 160.13 o 16 8 1 1208.20 1183.34 320.40 o 18 8 1 459.40 378.31 248.72 o 20 8 1 134.65 -11.10 265.80 o -19 9 1 19.26 -101.27 267.90 o -17 9 1 240.58 255.33 254.85 o -15 9 1 434.04 564.37 246.41 o -13 9 1 659.13 562.30 208.42 o -11 9 1 1150.76 1111.99 247.81 o -9 9 1 75.16 176.26 143.32 o -7 9 1 42.36 -65.46 131.50 o -5 9 1 3849.53 4087.98 240.05 o -3 9 1 417.16 430.82 197.40 o -1 9 1 2318.65 3430.59 334.58 o 1 9 1 955.71 1061.91 314.20 o 3 9 1 131.94 279.96 198.22 o 5 9 1 1974.01 2486.95 381.60 o 7 9 1 562.27 531.07 145.66 o 9 9 1 681.65 455.83 141.34 o 11 9 1 440.82 494.86 152.54 o 13 9 1 275.01 365.77 154.26 o 15 9 1 62.99 96.02 221.78 o 17 9 1 405.75 332.64 245.03 o 19 9 1 252.24 439.27 280.30 o -18 10 1 13.00 -175.84 257.77 o -16 10 1 80.01 -128.12 243.12 o -14 10 1 2.51 -25.42 251.47 o -12 10 1 383.85 181.77 158.37 o -10 10 1 8.19 208.09 144.91 o -8 10 1 983.86 802.60 318.46 o -6 10 1 689.36 952.99 224.42 o -4 10 1 419.15 854.02 221.66 o -2 10 1 138.37 264.11 231.01 o 0 10 1 2263.55 3163.19 420.49 o 2 10 1 1.43 -162.74 204.45 o 4 10 1 16.05 66.54 223.07 o 6 10 1 770.57 904.90 225.60 o 8 10 1 89.34 21.66 193.21 o 10 10 1 4.04 -243.03 179.46 o 12 10 1 29.03 -44.49 152.51 o 14 10 1 20.24 -258.72 172.48 o 16 10 1 10.93 -179.30 231.34 o 18 10 1 40.84 -5.46 269.09 o -15 11 1 24.03 -148.78 258.67 o -13 11 1 60.94 125.02 258.53 o -11 11 1 116.02 175.11 215.54 o -9 11 1 46.72 -169.97 205.68 o -7 11 1 44.32 79.61 223.69 o -5 11 1 625.02 593.80 247.59 o -3 11 1 365.54 609.04 279.23 o -1 11 1 34.54 4.56 249.23 o 1 11 1 17.76 43.25 245.75 o 3 11 1 4.02 -80.24 347.69 o 5 11 1 91.77 239.73 271.88 o 7 11 1 75.44 -225.69 258.71 o 9 11 1 67.60 -161.21 211.62 o 11 11 1 950.19 467.34 284.75 o 13 11 1 98.56 93.27 220.66 o 15 11 1 146.26 -322.92 422.72 o -12 12 1 3.72 -143.40 231.90 o -10 12 1 2393.25 2100.54 873.36 o -8 12 1 1.96 -68.47 238.01 o -6 12 1 175.70 257.18 315.57 o -4 12 1 169.29 248.64 301.92 o -2 12 1 12.48 -73.52 280.61 o 0 12 1 756.22 799.72 307.89 o 2 12 1 31.30 52.00 277.74 o 4 12 1 3.45 -165.63 286.76 o 6 12 1 323.34 350.16 313.40 o 8 12 1 141.13 256.49 310.03 o 10 12 1 157.64 121.12 251.98 o 12 12 1 3.01 -61.96 244.05 o -9 13 1 22.24 -163.57 269.91 o -7 13 1 84.25 273.90 351.08 o -5 13 1 669.97 1129.81 386.57 o -3 13 1 434.15 381.88 342.94 o -1 13 1 177.36 251.44 318.81 o 1 13 1 287.72 913.05 362.64 o 3 13 1 65.57 645.40 442.33 o 5 13 1 1034.67 1716.45 413.08 o 7 13 1 93.10 214.33 348.44 o 9 13 1 11.59 96.84 553.37 o -2 14 1 2.91 168.71 458.87 o 0 14 1 228.00 345.73 360.46 o 2 14 1 474.11 448.85 486.46 o -26 0 2 175.87 344.38 422.22 o -24 0 2 121.11 22.95 294.62 o -22 0 2 1000.70 937.58 364.61 o -20 0 2 377.18 28.23 271.28 o -18 0 2 72.13 70.57 250.26 o -16 0 2 3888.84 3951.58 459.09 o -14 0 2 172.48 152.51 179.01 o -12 0 2 2051.06 2109.48 286.65 o -10 0 2 8655.39 7045.12 536.11 o -8 0 2 29933.21 31282.38 2110.09 o -6 0 2 42842.04 38590.41 2585.54 o -4 0 2 14960.84 12627.38 609.87 o -2 0 2 576.60 647.63 100.59 o 0 0 2 4007.90 3754.44 284.94 o 2 0 2 9102.46 7535.32 529.99 o 4 0 2 108.10 192.59 60.74 o 6 0 2 156151.64 155125.67 7183.61 o 8 0 2 9919.56 10233.28 743.80 o 10 0 2 1716.02 1866.75 204.00 o 12 0 2 6805.70 7254.28 340.22 o 14 0 2 45.36 2.12 181.59 o 16 0 2 4783.95 5063.11 358.68 o 18 0 2 815.21 603.25 213.80 o 20 0 2 2.06 -305.19 203.46 o 22 0 2 416.32 748.78 362.50 o 24 0 2 535.46 698.53 393.15 o -25 1 2 15.69 -28.26 230.02 o -23 1 2 299.66 228.81 251.57 o -21 1 2 1372.48 1280.22 236.55 o -19 1 2 27.12 31.09 162.26 o -17 1 2 4926.76 4623.98 328.81 o -15 1 2 13020.05 11574.22 624.05 o -13 1 2 15450.26 14650.26 752.25 o -11 1 2 14182.85 13086.51 665.84 o -9 1 2 2967.34 2676.06 291.66 o -7 1 2 5073.69 4786.67 209.28 o -5 1 2 23391.24 20788.90 698.21 o -3 1 2 104.53 118.93 51.04 o -1 1 2 12998.46 13368.86 1293.45 o 1 1 2 55184.59 62264.61 7433.15 o 3 1 2 21607.51 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