# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' [COBR2(HMPA)2], monoclinic' _shelx_refln_list_code 4 _shelx_F_calc_maximum 381.29 _exptl_crystal_F_000 1172.00 _reflns_d_resolution_high 0.7494 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 23.5255 _cell_length_b 8.2344 _cell_length_c 15.8406 _cell_angle_alpha 90.000 _cell_angle_beta 127.996 _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 56729.55 -6.30 6.30 o 4 0 0 49100.46 50694.58 443.03 o 6 0 0 11180.30 11727.87 73.83 o 8 0 0 11566.03 12234.71 88.49 o 10 0 0 52388.59 48482.54 186.12 o 12 0 0 16069.63 17053.19 132.94 o 14 0 0 337.25 431.20 47.40 o 16 0 0 5574.08 5543.96 115.03 o 18 0 0 1762.82 1595.64 82.97 o 20 0 0 7636.26 7944.86 157.98 o 22 0 0 1151.92 1340.75 96.86 o 24 0 0 7.85 40.27 74.71 o 1 1 0 19775.15 15195.43 6822.49 o 3 1 0 4676.45 4988.35 64.64 o 5 1 0 30457.23 31176.97 74.04 o 7 1 0 4451.39 5221.01 85.73 o 9 1 0 7.67 35.16 24.24 o 11 1 0 2156.36 2492.28 49.71 o 13 1 0 0.90 -3.16 11.54 o 15 1 0 71.02 70.97 58.37 o 17 1 0 86.92 148.37 39.44 o 19 1 0 1399.89 1385.42 66.26 o 21 1 0 87.06 406.84 362.20 o 23 1 0 26.35 24.27 60.82 o 0 2 0 7318.56 7693.69 49.05 o 2 2 0 26530.73 26179.44 6641.15 o 4 2 0 215.89 252.26 30.90 o 6 2 0 2011.98 2133.00 51.29 o 8 2 0 4916.18 4632.08 137.13 o 10 2 0 5174.93 5478.30 72.95 o 12 2 0 5568.42 5646.06 228.92 o 14 2 0 993.81 1449.87 278.31 o 16 2 0 2797.31 2581.44 1060.66 o 18 2 0 932.50 1011.16 861.27 o 20 2 0 33.98 -149.80 149.80 o 22 2 0 38.71 60.46 54.17 o 24 2 0 116.20 64.02 117.69 o 1 3 0 9943.31 10351.37 84.39 o 3 3 0 17777.20 18653.03 198.08 o 5 3 0 56397.48 58148.78 2695.36 o 7 3 0 24542.86 24759.70 504.80 o 9 3 0 3728.26 3801.45 110.15 o 11 3 0 1984.24 2055.38 126.05 o 13 3 0 3265.32 3338.52 90.53 o 15 3 0 12733.06 12785.10 278.59 o 17 3 0 5342.84 5294.09 87.91 o 19 3 0 72.04 574.54 242.24 o 21 3 0 332.96 339.67 55.13 o 23 3 0 59.53 90.93 129.07 o 0 4 0 1935.61 2067.84 50.85 o 2 4 0 578.85 594.74 24.93 o 4 4 0 9527.65 9827.37 172.09 o 6 4 0 8682.27 9079.16 123.01 o 8 4 0 49.89 128.20 54.37 o 10 4 0 2626.68 2624.36 53.08 o 12 4 0 1999.61 1674.96 397.41 o 14 4 0 413.80 -42.04 542.21 o 16 4 0 1666.59 1220.62 435.00 o 18 4 0 779.72 821.78 62.39 o 20 4 0 107.70 158.87 58.42 o 22 4 0 267.28 364.55 60.46 o 1 5 0 4052.52 4608.43 66.63 o 3 5 0 4416.53 4613.11 55.87 o 5 5 0 7101.91 7587.57 200.55 o 7 5 0 1574.84 1697.43 149.75 o 9 5 0 253.66 198.69 65.72 o 11 5 0 881.30 808.44 66.76 o 13 5 0 4003.31 3969.03 76.18 o 15 5 0 2891.56 3030.86 163.48 o 17 5 0 607.72 557.85 55.05 o 19 5 0 2.07 -5.67 14.61 o 21 5 0 2.76 76.42 59.70 o 0 6 0 4902.16 5082.97 92.98 o 2 6 0 943.16 1028.98 79.15 o 4 6 0 639.85 829.41 193.71 o 6 6 0 317.17 320.75 26.12 o 8 6 0 2138.70 1987.00 143.37 o 10 6 0 4377.68 4229.70 338.69 o 12 6 0 961.47 920.42 471.45 o 14 6 0 20.90 -35.61 57.26 o 16 6 0 98.80 212.29 85.70 o 18 6 0 84.57 147.78 55.04 o 20 6 0 201.77 198.36 58.40 o 1 7 0 14463.82 14945.69 106.45 o 3 7 0 212.08 180.94 42.80 o 5 7 0 2913.69 2834.25 63.86 o 7 7 0 999.52 994.14 40.61 o 9 7 0 1836.61 1774.24 1116.50 o 11 7 0 5567.22 5828.04 92.11 o 13 7 0 437.09 402.97 55.91 o 15 7 0 547.31 626.15 60.43 o 17 7 0 165.28 183.13 56.98 o 0 8 0 4683.03 4423.82 116.06 o 2 8 0 1517.48 1448.49 73.49 o 4 8 0 8.78 37.86 35.20 o 6 8 0 122.08 968.67 458.26 o 8 8 0 1980.85 2044.23 110.07 o 10 8 0 2743.94 2760.30 229.77 o 12 8 0 52.40 28.87 42.67 o 14 8 0 450.05 499.64 58.80 o 16 8 0 8.91 9.43 56.35 o 1 9 0 11.05 39.39 42.68 o 3 9 0 61.30 62.46 42.31 o 5 9 0 72.23 162.27 47.28 o 7 9 0 5.84 4.82 45.70 o 9 9 0 21.73 -139.76 159.87 o 11 9 0 22.63 60.69 48.64 o 13 9 0 84.71 44.10 45.49 o 0 10 0 292.27 386.29 79.66 o 2 10 0 0.33 75.44 50.93 o 4 10 0 1201.00 1228.03 71.69 o 6 10 0 1953.50 1888.42 84.67 o 8 10 0 188.49 159.05 61.26 o -25 1 1 50.18 -1.48 14.64 o -23 1 1 236.77 329.49 63.61 o -21 1 1 1160.38 3199.66 1783.31 o -19 1 1 893.18 1223.93 1047.21 o -17 1 1 128.65 55.05 67.17 o -15 1 1 665.99 583.88 37.77 o -13 1 1 1369.50 1438.12 39.82 o -11 1 1 21650.04 23153.48 291.50 o -9 1 1 27466.20 27427.40 500.62 o -7 1 1 302.80 268.52 15.61 o -5 1 1 7947.37 8374.88 52.43 o -3 1 1 170.12 177.90 60.51 o -1 1 1 20582.91 23585.98 788.34 o 1 1 1 57470.75 63001.07 3212.87 o 3 1 1 23732.72 24107.86 757.83 o 5 1 1 942.90 973.43 22.71 o 7 1 1 3096.62 3521.19 87.49 o 9 1 1 12077.62 11980.62 384.22 o 11 1 1 16516.87 16668.32 323.84 o 13 1 1 583.42 678.74 36.53 o 15 1 1 85.36 843.10 404.20 o 17 1 1 1.37 898.95 950.57 o 19 1 1 909.50 682.64 903.30 o 21 1 1 2117.91 1771.08 782.85 o 23 1 1 522.51 423.36 64.25 o -24 2 1 86.44 277.92 63.63 o -22 2 1 420.74 1919.77 837.03 o -20 2 1 277.83 244.32 50.36 o -18 2 1 1912.81 1542.58 382.78 o -16 2 1 7957.48 7943.32 319.45 o -14 2 1 1252.80 1266.98 42.26 o -12 2 1 5091.54 4961.13 118.80 o -10 2 1 5122.01 5067.26 100.24 o -8 2 1 4727.68 5094.49 299.63 o -6 2 1 60015.21 68729.34 1624.56 o -4 2 1 66848.19 72252.48 1108.18 o -2 2 1 6338.65 6391.79 283.52 o 0 2 1 33987.75 34048.16 3136.55 o 2 2 1 2657.00 2636.88 99.57 o 4 2 1 65631.49 70332.38 833.50 o 6 2 1 25277.61 24264.88 170.27 o 8 2 1 2440.15 2361.78 153.18 o 10 2 1 5426.59 4776.88 110.59 o 12 2 1 327.49 393.12 57.05 o 14 2 1 5235.63 4265.31 2496.08 o 16 2 1 5502.32 4064.96 1271.13 o 18 2 1 9.79 -21.21 67.40 o 20 2 1 49.82 -53.97 123.11 o 22 2 1 126.67 177.47 59.41 o -23 3 1 53.82 -13.38 38.05 o -21 3 1 417.66 363.08 71.66 o -19 3 1 111.51 -303.87 502.22 o -17 3 1 169.40 443.09 170.27 o -15 3 1 239.32 175.23 35.17 o -13 3 1 3267.29 3587.73 63.61 o -11 3 1 2096.51 2549.88 136.20 o -9 3 1 127.71 189.82 30.15 o -7 3 1 33.47 18.72 29.87 o -5 3 1 1935.19 2482.32 62.28 o -3 3 1 1092.63 976.76 23.03 o -1 3 1 4118.88 4242.13 176.78 o 1 3 1 9674.49 10717.23 307.21 o 3 3 1 34.75 59.35 14.09 o 5 3 1 5728.10 6094.99 49.28 o 7 3 1 19975.63 21680.19 863.44 o 9 3 1 6208.49 6556.20 62.89 o 11 3 1 369.13 714.41 305.26 o 13 3 1 932.04 1429.42 314.14 o 15 3 1 5.39 890.09 649.39 o 17 3 1 2474.26 2276.26 67.85 o 19 3 1 1224.27 926.83 645.34 o 21 3 1 27.66 107.88 72.87 o -22 4 1 358.53 373.31 66.39 o -20 4 1 23.38 -335.39 412.54 o -18 4 1 20.34 -641.90 641.90 o -16 4 1 1592.86 1771.44 65.70 o -14 4 1 10504.36 10843.06 261.58 o -12 4 1 5046.18 5191.90 69.08 o -10 4 1 601.24 462.74 32.85 o -8 4 1 99.86 69.58 45.18 o -6 4 1 11285.85 10784.97 267.24 o -4 4 1 9880.97 8841.81 354.51 o -2 4 1 1400.41 1302.52 82.50 o 0 4 1 6078.02 6127.48 286.67 o 2 4 1 142.50 160.62 62.18 o 4 4 1 24445.67 24770.20 1184.57 o 6 4 1 21460.52 22605.93 327.30 o 8 4 1 7646.85 -23.96 23.96 o 10 4 1 115.67 74.61 29.45 o 12 4 1 15.37 -62.70 94.12 o 14 4 1 2504.77 2285.42 236.62 o 16 4 1 3148.17 3233.54 376.22 o 18 4 1 984.74 942.62 343.46 o 20 4 1 7.92 61.38 127.08 o -21 5 1 1514.02 967.95 766.61 o -19 5 1 258.51 387.97 91.15 o -17 5 1 1700.29 1343.23 993.68 o -15 5 1 1296.95 1057.60 376.45 o -13 5 1 4224.87 4715.49 287.11 o -11 5 1 16283.28 16691.52 104.90 o -9 5 1 169.26 153.79 35.47 o -7 5 1 10102.90 10169.33 296.55 o -5 5 1 6758.79 6250.06 62.09 o -3 5 1 593.77 568.31 61.08 o -1 5 1 19478.78 19291.16 129.69 o 1 5 1 7425.42 8045.92 255.92 o 3 5 1 3531.91 3550.20 115.18 o 5 5 1 16854.83 17838.45 1086.22 o 7 5 1 510.44 335.06 294.80 o 9 5 1 14264.86 13887.00 228.20 o 11 5 1 3696.75 3491.07 70.00 o 13 5 1 2.28 -57.44 83.15 o 15 5 1 1276.88 1098.38 104.96 o 17 5 1 35.43 -37.57 37.57 o 19 5 1 333.80 192.14 125.05 o -20 6 1 8.48 -42.92 46.02 o -18 6 1 116.27 20.68 116.81 o -16 6 1 217.13 -332.47 631.52 o -14 6 1 1195.11 1439.44 198.20 o -12 6 1 112.47 273.01 123.24 o -10 6 1 414.81 420.25 76.26 o -8 6 1 5094.07 4871.40 156.58 o -6 6 1 655.48 628.37 38.15 o -4 6 1 29.67 -1.83 64.67 o -2 6 1 911.52 978.79 40.47 o 0 6 1 3164.80 3728.14 61.71 o 2 6 1 7020.69 6912.55 330.61 o 4 6 1 6926.99 7127.35 297.62 o 6 6 1 17.18 -1.94 53.33 o 8 6 1 4025.16 4206.71 160.23 o 10 6 1 978.50 1129.87 47.50 o 12 6 1 5181.81 3828.01 1246.37 o 14 6 1 990.23 781.47 904.23 o 16 6 1 59.16 -227.63 227.63 o 18 6 1 178.64 118.23 54.81 o -19 7 1 571.97 236.17 271.49 o -17 7 1 164.82 175.32 78.73 o -15 7 1 12.26 -300.93 444.09 o -13 7 1 0.20 -80.63 86.01 o -11 7 1 508.05 542.70 45.96 o -9 7 1 4615.39 4510.82 182.11 o -7 7 1 1805.58 1743.76 56.09 o -5 7 1 66.56 -28.30 29.46 o -3 7 1 1164.17 848.48 292.58 o -1 7 1 5411.23 5278.57 179.93 o 1 7 1 3366.69 3572.91 70.59 o 3 7 1 273.91 245.07 35.67 o 5 7 1 61.51 441.82 178.68 o 7 7 1 8.41 0.10 36.19 o 9 7 1 1208.58 1148.60 744.67 o 11 7 1 2764.60 2776.91 234.81 o 13 7 1 43.65 90.71 48.89 o 15 7 1 100.39 25.61 40.85 o 17 7 1 37.05 -5.20 68.77 o -16 8 1 972.44 1022.76 74.44 o -14 8 1 30.77 -29.53 33.12 o -12 8 1 1650.68 1668.73 191.49 o -10 8 1 2103.08 2080.07 103.75 o -8 8 1 133.24 100.67 57.49 o -6 8 1 2179.97 2237.04 90.76 o -4 8 1 1099.96 1103.83 51.54 o -2 8 1 640.79 704.04 74.01 o 0 8 1 2557.88 2418.36 62.62 o 2 8 1 182.97 218.17 41.56 o 4 8 1 968.72 939.99 50.09 o 6 8 1 706.24 811.07 39.81 o 8 8 1 800.65 882.88 54.04 o 10 8 1 1158.75 1123.78 63.44 o 12 8 1 52.94 27.09 56.46 o 14 8 1 153.03 187.26 65.75 o -13 9 1 9.17 17.68 57.70 o -11 9 1 3.76 -43.38 140.28 o -9 9 1 504.39 377.21 54.30 o -7 9 1 1713.75 1588.67 91.20 o -5 9 1 1411.96 1296.38 65.37 o -3 9 1 264.48 118.72 89.06 o -1 9 1 89.64 104.61 46.33 o 1 9 1 67.66 -12.51 25.37 o 3 9 1 639.22 585.09 74.84 o 5 9 1 1321.88 1271.34 70.57 o 7 9 1 1167.76 1569.97 142.93 o 9 9 1 222.96 299.62 59.09 o 11 9 1 22.76 15.33 59.14 o -10 10 1 132.19 23.60 40.73 o -8 10 1 29.62 -32.89 53.77 o -6 10 1 1056.90 1046.95 108.01 o -4 10 1 481.29 422.90 73.65 o -2 10 1 0.74 -13.37 46.69 o 0 10 1 5.32 -45.15 45.15 o 2 10 1 316.47 285.11 92.73 o 4 10 1 511.20 519.37 64.32 o 6 10 1 26.35 20.09 32.86 o 8 10 1 130.74 133.57 45.56 o -26 0 2 5.97 44.30 79.04 o -24 0 2 1328.52 1425.27 88.54 o -22 0 2 2684.55 3980.64 117.56 o -20 0 2 519.79 576.18 71.97 o -18 0 2 1780.53 1584.39 68.72 o -16 0 2 406.69 348.50 45.90 o -14 0 2 210.64 235.32 43.01 o -12 0 2 16497.80 14743.82 112.03 o -10 0 2 45641.26 44192.18 159.53 o -8 0 2 1024.91 1024.42 32.89 o -6 0 2 10986.97 10327.95 59.58 o -4 0 2 45046.52 46546.80 259.64 o -2 0 2 77045.15 78006.53 393.46 o 0 0 2 2013.87 2732.62 26.59 o 2 0 2 251.29 228.66 18.07 o 4 0 2 26512.46 26434.62 102.69 o 6 0 2 410.96 507.46 32.06 o 8 0 2 13549.00 13028.87 102.69 o 10 0 2 12345.99 12859.26 118.54 o 12 0 2 704.79 705.04 61.90 o 14 0 2 220.47 1090.14 46.98 o 16 0 2 1356.94 921.78 70.11 o 18 0 2 690.68 960.81 97.22 o 20 0 2 347.87 420.05 82.92 o 22 0 2 219.13 151.69 83.59 o -25 1 2 537.19 602.83 63.48 o -23 1 2 48.48 1644.60 959.19 o -21 1 2 451.76 572.04 51.54 o -19 1 2 826.50 904.81 47.29 o -17 1 2 960.95 892.71 50.31 o -15 1 2 5620.75 5456.61 111.13 o -13 1 2 265.94 365.26 55.71 o -11 1 2 827.80 647.21 39.26 o -9 1 2 239.24 177.57 18.98 o -7 1 2 6632.82 6892.58 169.96 o -5 1 2 49652.35 54281.18 2954.75 o -3 1 2 30607.15 35995.69 2875.96 o -1 1 2 20531.79 19845.03 2828.90 o 1 1 2 19270.97 21511.71 299.47 o 3 1 2 1588.85 1471.00 65.62 o 5 1 2 9865.78 9788.43 184.86 o 7 1 2 4782.76 4474.65 64.30 o 9 1 2 3235.39 3304.59 73.42 o 11 1 2 3975.18 3951.17 63.50 o 13 1 2 128.80 -225.84 286.31 o 15 1 2 4931.19 6102.13 573.83 o 17 1 2 3438.47 2600.51 414.19 o 19 1 2 137.54 139.49 49.92 o 21 1 2 196.41 173.47 72.46 o -24 2 2 146.76 50.67 62.14 o -22 2 2 829.87 727.04 129.10 o -20 2 2 3493.39 2923.91 573.80 o -18 2 2 2940.95 2834.60 67.76 o -16 2 2 460.09 531.03 35.03 o -14 2 2 1683.46 1324.74 462.10 o -12 2 2 772.80 842.87 33.28 o -10 2 2 15548.73 15668.43 375.29 o -8 2 2 9185.50 10713.41 416.52 o -6 2 2 12017.24 13059.05 536.04 o -4 2 2 10466.70 10829.54 606.87 o -2 2 2 2815.36 3195.14 101.94 o 0 2 2 37231.69 34046.21 5158.66 o 2 2 2 1537.21 1608.26 115.08 o 4 2 2 3120.27 3013.51 141.82 o 6 2 2 42.37 76.72 55.68 o 8 2 2 10113.16 10723.36 168.03 o 10 2 2 12133.63 12106.61 206.05 o 12 2 2 1813.24 1677.45 975.40 o 14 2 2 108.49 158.10 35.94 o 16 2 2 1618.19 1591.87 56.91 o 18 2 2 198.93 242.17 117.87 o 20 2 2 987.69 1030.57 84.00 o 22 2 2 140.66 133.31 61.66 o -25 3 2 67.49 66.56 59.69 o -23 3 2 1.12 12.16 62.52 o -21 3 2 27.09 -112.03 112.03 o -19 3 2 881.29 526.98 716.84 o -17 3 2 7805.14 7746.52 91.83 o -15 3 2 5678.26 5933.23 76.57 o -13 3 2 596.00 631.44 44.87 o -11 3 2 7299.86 8145.10 202.72 o -9 3 2 3989.17 5003.73 103.77 o -7 3 2 22225.85 24005.30 614.14 o -5 3 2 19041.27 16997.06 1692.24 o -3 3 2 589.03 508.17 59.01 o -1 3 2 4870.80 4854.05 190.68 o 1 3 2 1148.68 1263.06 113.48 o 3 3 2 10855.39 10186.35 718.29 o 5 3 2 33709.24 34566.09 1284.99 o 7 3 2 5520.22 5598.41 293.17 o 9 3 2 195.02 185.36 26.83 o 11 3 2 131.01 184.65 66.14 o 13 3 2 2220.94 1905.00 926.53 o 15 3 2 2192.14 2320.79 121.20 o 17 3 2 344.27 1820.23 803.22 o 19 3 2 59.63 800.91 707.91 o 21 3 2 14.51 9.20 62.75 o -24 4 2 12.59 16.71 28.70 o -22 4 2 412.94 371.63 93.42 o -20 4 2 0.64 131.30 54.88 o -18 4 2 871.12 1299.25 361.30 o -16 4 2 829.18 736.68 47.19 o -14 4 2 733.58 645.89 264.86 o -12 4 2 1856.23 1668.49 44.80 o -10 4 2 1614.33 1431.12 81.19 o -8 4 2 235.09 350.88 51.11 o -6 4 2 15340.44 16124.68 834.68 o -4 4 2 4540.42 5014.09 302.55 o -2 4 2 7529.85 8212.53 381.56 o 0 4 2 13991.80 14685.57 559.93 o 2 4 2 26.45 36.46 16.90 o 4 4 2 675.97 604.09 32.01 o 6 4 2 2761.04 2441.06 127.52 o 8 4 2 632.61 721.88 67.71 o 10 4 2 2936.20 2448.52 241.44 o 12 4 2 1758.86 1604.31 53.36 o 14 4 2 196.86 303.69 86.22 o 16 4 2 883.82 652.28 52.24 o 18 4 2 4.74 895.28 604.32 o 20 4 2 75.21 148.67 127.65 o -23 5 2 271.94 516.73 120.27 o -21 5 2 52.23 74.16 129.30 o -19 5 2 49.80 436.14 331.17 o -17 5 2 755.24 897.25 50.77 o -15 5 2 1477.50 1669.47 53.80 o -13 5 2 1236.99 1274.04 47.91 o -11 5 2 1305.93 1422.65 43.72 o -9 5 2 2.80 20.03 25.76 o -7 5 2 2161.78 2016.45 335.05 o -5 5 2 10228.51 10116.25 436.37 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