# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' pepe in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 482.27 _exptl_crystal_F_000 1352.00 _reflns_d_resolution_high 0.8106 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 12.0890 _cell_length_b 9.8580 _cell_length_c 18.8310 _cell_angle_alpha 90.000 _cell_angle_beta 95.087 _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 17275.02 17134.01 308.71 o 4 0 0 34257.80 34066.69 617.06 o 6 0 0 18952.74 20213.32 580.89 o 8 0 0 52478.68 51648.48 1124.50 o 10 0 0 115.02 100.67 138.32 o 12 0 0 17.45 -41.01 121.55 o 14 0 0 2291.43 2366.44 111.48 o 1 1 0 21057.02 21594.44 1065.49 o 3 1 0 26359.33 25934.16 1350.81 o 5 1 0 10352.75 10909.69 746.25 o 7 1 0 14570.43 14855.53 394.11 o 9 1 0 560.01 603.28 44.52 o 11 1 0 5522.82 5687.69 588.53 o 13 1 0 596.11 618.60 48.10 o 0 2 0 124250.95 114756.68 996.24 o 2 2 0 35.18 -20.88 77.92 o 4 2 0 1653.11 1224.42 58.91 o 6 2 0 3821.59 3629.63 153.61 o 8 2 0 28753.49 28420.73 814.66 o 10 2 0 4021.59 3759.01 183.07 o 12 2 0 755.72 765.45 63.01 o 14 2 0 2725.08 2844.05 139.44 o 1 3 0 8682.05 9879.85 1070.06 o 3 3 0 8523.86 6894.25 296.04 o 5 3 0 661.90 700.20 48.47 o 7 3 0 16778.73 15665.38 570.45 o 9 3 0 1005.63 1020.47 72.33 o 11 3 0 11621.72 11233.39 458.97 o 13 3 0 37.02 103.28 71.59 o 0 4 0 36107.93 39984.09 735.99 o 2 4 0 638.50 593.94 44.74 o 4 4 0 20114.81 20407.57 571.94 o 6 4 0 25.93 49.22 87.62 o 8 4 0 9825.47 9472.83 361.29 o 10 4 0 2962.00 2741.14 133.85 o 12 4 0 2859.11 2720.64 135.71 o 14 4 0 31.98 8.20 156.59 o 1 5 0 5537.91 6179.35 297.53 o 3 5 0 5534.86 5485.27 228.93 o 5 5 0 5928.70 6820.79 280.75 o 7 5 0 7357.17 7155.23 309.83 o 9 5 0 453.81 569.70 61.89 o 11 5 0 10518.92 10196.89 481.71 o 13 5 0 7.07 -143.92 143.92 o 0 6 0 12463.34 13435.78 549.20 o 2 6 0 1085.52 1423.52 74.57 o 4 6 0 22661.96 24016.33 766.19 o 6 6 0 95.56 -19.39 149.88 o 8 6 0 3380.84 3345.52 159.58 o 10 6 0 4001.32 3678.10 177.10 o 12 6 0 2065.05 1881.74 89.48 o 1 7 0 1631.49 1968.42 67.75 o 3 7 0 4620.12 5025.93 221.10 o 5 7 0 796.78 756.87 77.18 o 7 7 0 2493.01 2266.89 112.23 o 9 7 0 2640.06 2411.55 114.84 o 11 7 0 4334.10 3942.44 179.34 o 0 8 0 12189.20 12408.22 462.70 o 2 8 0 389.47 480.22 67.86 o 4 8 0 3231.05 3566.25 166.29 o 6 8 0 820.95 676.71 81.28 o 8 8 0 2739.74 2675.90 134.22 o 10 8 0 333.90 89.86 147.27 o 1 9 0 850.22 889.19 107.57 o 3 9 0 2599.84 2620.34 129.00 o 5 9 0 2477.14 2351.52 112.23 o 7 9 0 3051.47 3013.32 141.68 o 9 9 0 357.44 334.81 177.10 o 0 10 0 10668.57 9847.16 492.53 o 2 10 0 420.92 503.34 61.89 o 4 10 0 78.19 74.57 160.70 o 6 10 0 1018.88 877.30 74.57 o 8 10 0 5978.24 5148.22 247.57 o 1 11 0 1504.25 1545.19 63.01 o 3 11 0 540.91 514.90 66.37 o 5 11 0 77.77 132.36 127.89 o 0 12 0 9210.51 8851.30 379.55 o 2 12 0 169.03 134.60 149.14 o -13 1 1 18.74 114.04 41.40 o -11 1 1 0.69 -0.70 169.64 o -9 1 1 2351.11 2448.16 81.05 o -7 1 1 1064.16 1075.33 77.74 o -5 1 1 592.73 625.65 36.91 o -3 1 1 0.35 4.75 55.46 o -1 1 1 110.23 90.49 26.12 o 1 1 1 15.52 14.10 25.16 o 3 1 1 2866.25 2644.54 155.48 o 5 1 1 7657.56 7619.70 535.40 o 7 1 1 8716.48 8758.77 303.90 o 9 1 1 336.30 348.63 51.08 o 11 1 1 2472.37 2326.17 167.97 o 13 1 1 93.12 95.24 164.05 o -14 2 1 52.15 -26.10 178.59 o -12 2 1 42.34 -140.56 148.39 o -10 2 1 4589.11 4272.04 199.47 o -8 2 1 4908.71 4907.74 200.22 o -6 2 1 16252.17 15415.21 509.68 o -4 2 1 669.35 617.43 40.27 o -2 2 1 45383.51 41069.06 587.23 o 0 2 1 20.61 48.94 63.67 o 2 2 1 45606.18 43485.09 603.26 o 4 2 1 31.44 14.91 84.26 o 6 2 1 4978.83 5233.97 218.11 o 8 2 1 14.03 -31.69 105.89 o 10 2 1 10.50 -88.74 197.23 o 12 2 1 120.65 132.36 80.53 o 14 2 1 370.15 346.74 59.65 o -13 3 1 321.65 180.08 156.59 o -11 3 1 1274.94 1461.92 94.70 o -9 3 1 3414.78 3383.18 163.31 o -7 3 1 6337.21 6378.60 268.45 o -5 3 1 125.68 134.60 106.26 o -3 3 1 9001.13 7764.46 310.58 o -1 3 1 2494.98 3202.35 102.90 o 1 3 1 15729.60 16128.37 872.27 o 3 3 1 7360.08 8372.57 312.07 o 5 3 1 4957.02 4918.17 200.22 o 7 3 1 3231.02 3354.10 145.41 o 9 3 1 284.84 236.01 151.00 o 11 3 1 3467.66 3587.50 161.07 o 13 3 1 0.59 -8.95 137.95 o -14 4 1 302.69 280.01 152.49 o -12 4 1 288.71 121.17 163.68 o -10 4 1 2348.68 2115.89 111.48 o -8 4 1 214.23 253.53 46.23 o -6 4 1 39.17 63.76 111.48 o -4 4 1 1196.74 1342.98 65.99 o -2 4 1 1026.33 831.81 51.83 o 0 4 1 2883.84 2936.07 91.88 o 2 4 1 5322.23 5537.47 199.47 o 4 4 1 101.35 48.10 110.73 o 6 4 1 1031.68 1113.31 63.76 o 8 4 1 2702.30 2481.27 118.19 o 10 4 1 85.16 127.89 166.29 o 12 4 1 2669.24 2491.71 124.53 o -13 5 1 344.17 455.99 57.79 o -11 5 1 4.78 68.98 106.63 o -9 5 1 149.98 61.52 168.53 o -7 5 1 2626.91 2367.18 118.56 o -5 5 1 1.67 -87.62 102.16 o -3 5 1 2234.12 2669.18 117.82 o -1 5 1 1518.09 1752.64 60.21 o 1 5 1 5516.31 6410.45 171.12 o 3 5 1 13480.00 14415.61 504.08 o 5 5 1 3.36 83.52 127.14 o 7 5 1 2249.30 2284.41 109.99 o 9 5 1 461.73 263.60 155.85 o 11 5 1 298.32 260.99 51.08 o 13 5 1 1122.97 1252.01 79.04 o -12 6 1 1281.85 1294.88 74.57 o -10 6 1 467.28 408.26 54.44 o -8 6 1 0.45 103.65 117.07 o -6 6 1 665.45 696.84 64.87 o -4 6 1 5.47 -33.56 117.82 o -2 6 1 7334.99 8233.13 306.85 o 0 6 1 326.45 377.09 78.86 o 2 6 1 292.31 433.62 58.54 o 4 6 1 6.46 179.71 111.11 o 6 6 1 1549.49 1631.93 92.84 o 8 6 1 877.18 948.14 79.04 o 10 6 1 0.92 152.49 79.04 o 12 6 1 47.95 58.16 125.28 o -11 7 1 1.69 159.95 119.31 o -9 7 1 3.07 105.14 98.43 o -7 7 1 2.55 213.64 171.88 o -5 7 1 2656.65 2644.95 121.92 o -3 7 1 481.30 312.82 173.37 o -1 7 1 373.02 312.40 63.69 o 1 7 1 6576.60 6903.46 220.00 o 3 7 1 4944.19 4451.75 194.25 o 5 7 1 1931.49 1905.97 96.19 o 7 7 1 840.83 955.97 77.18 o 9 7 1 409.96 402.30 52.94 o 11 7 1 1081.72 862.01 72.33 o -10 8 1 227.87 194.25 54.44 o -8 8 1 9.82 158.09 115.95 o -6 8 1 492.99 320.27 191.64 o -4 8 1 53.84 -27.22 180.46 o -2 8 1 719.28 724.81 77.55 o 0 8 1 1068.65 1252.16 62.08 o 2 8 1 2060.02 2189.34 112.60 o 4 8 1 1119.99 1128.97 87.99 o 6 8 1 471.72 235.26 174.12 o 8 8 1 198.41 200.59 143.92 o 10 8 1 34.95 74.20 136.83 o -9 9 1 389.61 401.18 61.15 o -7 9 1 49.97 -55.55 152.12 o -5 9 1 824.71 805.34 63.01 o -3 9 1 1264.37 1126.36 96.94 o -1 9 1 1056.19 1161.97 66.44 o 1 9 1 5000.63 5393.32 173.69 o 3 9 1 2952.56 2361.96 121.92 o 5 9 1 213.89 218.49 49.96 o 7 9 1 1055.03 960.44 71.96 o 9 9 1 915.51 932.48 76.43 o -8 10 1 102.93 146.15 193.88 o -6 10 1 1476.63 1416.80 85.38 o -4 10 1 229.14 316.54 52.57 o -2 10 1 2087.22 2042.44 101.04 o 0 10 1 67.54 63.84 117.07 o 2 10 1 1017.14 855.30 72.70 o 4 10 1 2.00 -143.54 143.54 o 6 10 1 833.60 839.27 73.08 o 8 10 1 804.84 625.26 74.94 o -5 11 1 400.45 227.43 169.27 o -3 11 1 100.92 -161.07 161.07 o -1 11 1 140.95 46.96 129.33 o 1 11 1 798.16 839.24 93.58 o 3 11 1 703.45 757.62 67.86 o 5 11 1 242.75 192.76 145.41 o -2 12 1 453.80 190.15 225.57 o 0 12 1 76.14 50.94 165.73 o 2 12 1 285.50 218.86 122.29 o -14 0 2 1806.27 1763.18 91.72 o -12 0 2 18521.24 19356.16 684.17 o -10 0 2 236.58 319.15 55.18 o -8 0 2 1526.97 1730.74 81.28 o -6 0 2 2781.72 2769.48 133.48 o -4 0 2 232586.30 199607.22 1727.76 o -2 0 2 22978.57 21312.47 370.98 o 0 0 2 28941.25 26721.57 482.09 o 2 0 2 3206.74 3264.24 161.81 o 4 0 2 67396.14 67807.14 925.77 o 6 0 2 36470.22 37809.29 822.49 o 8 0 2 4329.09 3969.29 191.64 o 10 0 2 342.30 292.31 206.18 o 12 0 2 2321.62 2368.67 118.19 o 14 0 2 1897.54 1949.60 99.55 o -13 1 2 921.17 988.09 50.88 o -11 1 2 6065.80 6821.01 217.19 o -9 1 2 2578.44 2473.61 111.85 o -7 1 2 21600.72 21663.84 1134.00 o -5 1 2 2867.46 2250.70 160.51 o -3 1 2 10361.96 9883.34 561.32 o -1 1 2 193.00 204.49 12.21 o 1 1 2 71503.40 69537.47 3023.67 o 3 1 2 39767.18 39190.61 2537.76 o 5 1 2 3537.29 4061.13 129.57 o 7 1 2 11360.84 12021.07 355.23 o 9 1 2 3912.15 4287.08 167.03 o 11 1 2 7014.96 7379.93 227.74 o 13 1 2 507.10 488.73 125.09 o -14 2 2 117.44 199.84 163.31 o -12 2 2 5971.74 6211.94 266.96 o -10 2 2 22.50 -109.24 176.35 o -8 2 2 2956.85 3005.12 138.32 o -6 2 2 2275.21 2138.26 104.02 o -4 2 2 5110.64 3999.86 161.07 o -2 2 2 62.09 73.45 86.13 o 0 2 2 52380.28 53456.20 4896.36 o 2 2 2 88.35 139.82 99.55 o 4 2 2 47906.66 47952.12 784.09 o 6 2 2 516.75 526.08 49.22 o 8 2 2 8644.50 7793.17 319.90 o 10 2 2 1959.87 2077.86 104.40 o 12 2 2 1761.83 1658.03 83.52 o 14 2 2 529.36 517.88 66.37 o -13 3 2 127.02 155.48 162.19 o -11 3 2 5933.54 5969.97 247.57 o -9 3 2 5802.35 5125.10 229.67 o -7 3 2 29964.21 28520.28 774.02 o -5 3 2 11404.39 10975.39 412.74 o -3 3 2 2743.38 3247.46 155.48 o -1 3 2 7503.45 8034.87 214.05 o 1 3 2 12886.92 14008.05 1072.30 o 3 3 2 13814.75 13167.33 400.43 o 5 3 2 2828.01 3226.96 143.17 o 7 3 2 6959.50 6771.58 285.97 o 9 3 2 16.68 -141.31 141.31 o 11 3 2 7830.72 7464.32 284.85 o 13 3 2 53.51 162.93 120.43 o -14 4 2 1439.14 1395.55 86.50 o -12 4 2 537.98 584.25 57.42 o -10 4 2 1208.15 1159.92 85.01 o -8 4 2 16026.69 14899.56 630.48 o -6 4 2 23.46 82.40 113.34 o -4 4 2 25365.40 25564.37 644.65 o -2 4 2 8805.04 9020.20 371.35 o 0 4 2 9967.09 10701.97 306.48 o 2 4 2 916.17 986.92 55.93 o 4 4 2 42382.82 42616.73 844.12 o 6 4 2 2723.25 2595.36 124.90 o 8 4 2 1818.93 1805.68 89.11 o 10 4 2 23.49 74.94 143.92 o 12 4 2 8192.96 7976.61 319.53 o -13 5 2 160.63 161.44 135.34 o -11 5 2 2345.55 2267.63 99.55 o -9 5 2 1194.05 1010.03 84.26 o -7 5 2 25456.58 24458.52 798.26 o -5 5 2 722.24 667.76 58.91 o -3 5 2 8301.91 8692.84 403.79 o -1 5 2 9311.69 9720.11 297.45 o 1 5 2 12888.19 14974.49 985.80 o 3 5 2 1601.18 1323.59 67.48 o 5 5 2 4519.00 4677.69 227.81 o 7 5 2 8289.62 8609.32 348.61 o 9 5 2 555.89 542.11 76.43 o 11 5 2 9493.84 9241.67 458.60 o 13 5 2 1093.00 1058.13 79.79 o -12 6 2 460.87 384.40 61.15 o -10 6 2 1578.87 1587.57 79.42 o -8 6 2 15142.51 14687.41 707.28 o -6 6 2 191.06 260.62 56.67 o -4 6 2 9901.48 10107.03 489.92 o -2 6 2 5362.10 5429.72 255.77 o 0 6 2 21097.55 23242.74 497.51 o 2 6 2 14402.90 14435.00 550.32 o 4 6 2 18060.88 18161.94 645.02 o 6 6 2 7177.94 7078.80 326.61 o 8 6 2 571.97 448.16 70.09 o 10 6 2 859.08 817.27 65.62 o 12 6 2 5222.54 4903.26 221.84 o -11 7 2 1185.56 1198.32 77.18 o -9 7 2 24.98 17.52 101.41 o -7 7 2 9175.40 8579.50 406.77 o -5 7 2 19.53 -82.40 185.68 o -3 7 2 12124.21 12443.64 609.60 o -1 7 2 3940.10 4224.28 240.86 o 1 7 2 1431.21 1573.94 82.58 o 3 7 2 940.66 897.43 77.55 o 5 7 2 6357.96 6296.95 264.35 o 7 7 2 2473.40 2598.72 129.75 o 9 7 2 1364.97 1297.12 70.47 o 11 7 2 2643.43 2538.69 119.68 o -10 8 2 524.63 352.71 196.12 o -8 8 2 4628.83 4172.86 191.27 o -6 8 2 306.81 211.77 232.65 o -4 8 2 6161.35 6377.86 280.75 o -2 8 2 28.94 -80.53 170.02 o 0 8 2 7933.22 8438.09 269.78 o 2 8 2 139.18 297.16 192.76 o 4 8 2 5275.52 5886.08 271.80 o 6 8 2 531.48 481.71 52.57 o 8 8 2 219.24 280.38 52.20 o 10 8 2 154.66 -167.41 167.41 o -9 9 2 155.10 241.98 153.61 o -7 9 2 3956.08 3737.75 182.69 o -5 9 2 1547.98 1627.83 80.91 o -3 9 2 880.64 1068.57 92.09 o -1 9 2 2824.40 2854.96 268.45 o 1 9 2 3640.05 3628.25 178.41 o 3 9 2 2726.46 3010.34 142.43 o 5 9 2 42.75 76.81 131.24 o 7 9 2 3806.03 3925.67 189.78 o 9 9 2 58.49 -95.45 140.56 o -8 10 2 723.42 687.52 70.09 o -6 10 2 1772.75 1605.09 86.87 o -4 10 2 3849.84 3584.14 165.92 o -2 10 2 10.69 -176.35 176.35 o 0 10 2 3215.55 3286.53 324.37 o 2 10 2 1260.50 1275.50 73.08 o 4 10 2 3734.00 3465.21 161.81 o 6 10 2 109.07 -23.49 167.41 o 8 10 2 3791.12 3519.64 172.25 o -5 11 2 2569.99 2379.86 112.60 o -3 11 2 50.66 -61.52 163.68 o -1 11 2 106.48 -66.03 122.11 o 1 11 2 1558.94 1560.24 70.65 o 3 11 2 3311.00 3399.96 163.31 o 5 11 2 6.36 165.92 92.84 o -2 12 2 603.66 552.18 74.57 o 0 12 2 2126.03 2121.91 75.52 o -13 1 3 0.04 131.25 93.70 o -11 1 3 590.25 498.43 70.61 o -9 1 3 244.22 210.30 96.56 o -7 1 3 55.15 -19.23 84.30 o -5 1 3 96.21 198.71 44.37 o -3 1 3 8199.44 7523.44 193.12 o -1 1 3 16705.89 15051.49 493.38 o 1 1 3 31.77 56.91 37.69 o 3 1 3 22862.55 24045.16 1320.98 o 5 1 3 15451.69 17019.61 744.19 o 7 1 3 193.64 115.06 87.42 o 9 1 3 1614.76 1727.41 113.16 o 11 1 3 317.80 277.15 141.44 o 13 1 3 49.05 -46.05 108.36 o -14 2 3 1895.14 1970.10 93.58 o -12 2 3 64.22 86.50 107.38 o -10 2 3 4478.66 5100.12 237.50 o -8 2 3 7276.69 7242.48 287.83 o -6 2 3 9476.05 9401.24 394.47 o -4 2 3 18.59 153.61 81.65 o -2 2 3 158.86 221.47 33.56 o 0 2 3 31.48 -77.63 77.63 o 2 2 3 4134.95 4358.91 213.27 o 4 2 3 2724.56 2513.71 116.70 o 6 2 3 966.33 980.95 56.67 o 8 2 3 507.39 639.80 58.91 o 10 2 3 681.35 690.88 73.08 o 12 2 3 276.27 259.13 50.71 o 14 2 3 740.63 787.82 77.18 o -13 3 3 98.50 117.45 97.68 o -11 3 3 2874.76 2899.98 141.68 o -9 3 3 3268.63 3042.03 136.83 o -7 3 3 4705.39 4459.21 213.64 o -5 3 3 2469.94 2655.76 127.89 o -3 3 3 1063.50 1342.98 62.26 o -1 3 3 863.54 746.25 43.44 o 1 3 3 80.93 113.09 78.73 o 3 3 3 5872.40 5819.71 278.89 o 5 3 3 696.82 662.54 50.71 o 7 3 3 34.33 46.61 132.73 o 9 3 3 3291.67 3316.44 153.24 o 11 3 3 128.53 202.45 42.13 o 13 3 3 2432.12 2437.65 113.34 o -14 4 3 580.83 596.18 67.86 o -12 4 3 452.89 449.65 56.67 o -10 4 3 15.78 -14.17 129.38 o -8 4 3 570.84 493.27 60.77 o -6 4 3 5031.46 4239.23 184.56 o -4 4 3 6573.37 5871.91 227.81 o -2 4 3 1670.94 1693.08 83.52 o 0 4 3 10856.10 11450.49 1187.69 o 2 4 3 2495.98 2354.13 105.51 o 4 4 3 8702.92 9255.83 398.57 o 6 4 3 224.84 145.41 124.90 o 8 4 3 67.21 161.81 127.14 o 10 4 3 1300.18 1216.96 87.62 o 12 4 3 169.50 -45.11 170.39 o -13 5 3 1.74 -11.56 144.29 o -11 5 3 137.14 -73.08 151.37 o -9 5 3 1978.07 1687.49 98.43 o -7 5 3 2860.00 2898.11 138.70 o -5 5 3 832.37 1020.10 62.64 o -3 5 3 673.40 674.47 54.44 o -1 5 3 22672.66 25822.04 480.07 o 1 5 3 519.45 444.76 121.92 o 3 5 3 4468.03 5165.74 225.57 o 5 5 3 216.37 223.33 46.23 o 7 5 3 13.93 134.22 122.29 o 9 5 3 1734.15 1773.99 102.53 o 11 5 3 1588.23 1539.84 79.79 o 13 5 3 507.42 304.99 215.13 o -12 6 3 28.00 18.27 119.68 o -10 6 3 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