# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' Jcru-2 in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 882.06 _exptl_crystal_F_000 3376.00 _reflns_d_resolution_high 0.9216 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 35.2618 _cell_length_b 8.3791 _cell_length_c 24.9461 _cell_angle_alpha 90.000 _cell_angle_beta 120.536 _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 125977.92 189383.78 1542.93 o 4 0 0 107166.55 82724.25 1354.24 o 6 0 0 6598.66 14597.38 403.40 o 8 0 0 8913.26 5341.58 168.88 o 10 0 0 33219.29 39684.29 1232.45 o 12 0 0 3211.67 2921.69 106.02 o 14 0 0 188920.47 182761.20 2728.46 o 16 0 0 2599.43 3257.28 137.15 o 18 0 0 271126.66 272077.66 3042.99 o 20 0 0 8739.35 9330.53 274.61 o 22 0 0 4807.13 3956.67 202.67 o 24 0 0 21605.39 23292.56 659.87 o 26 0 0 11497.45 12732.43 299.66 o 28 0 0 2433.52 3013.59 227.50 o 30 0 0 1023.17 1215.11 190.06 o 32 0 0 57054.57 57029.23 846.81 o 1 1 0 65454.09 51664.00 732.34 o 3 1 0 170345.03 209885.16 1955.02 o 5 1 0 195039.27 228782.05 2119.05 o 7 1 0 33816.83 25571.97 481.42 o 9 1 0 82941.90 89817.53 1386.02 o 11 1 0 65263.26 78070.34 2253.39 o 13 1 0 121087.20 111883.10 4254.22 o 15 1 0 5211.26 4510.20 107.46 o 17 1 0 19184.89 21819.16 400.94 o 19 1 0 17189.31 16726.19 475.17 o 21 1 0 16745.70 15105.26 280.55 o 23 1 0 26273.44 25686.08 998.53 o 25 1 0 4969.70 5540.82 153.15 o 27 1 0 24960.48 21915.46 379.84 o 29 1 0 6443.87 7050.53 229.11 o 31 1 0 8310.03 7691.39 405.58 o 0 2 0 30147.25 34443.75 935.52 o 2 2 0 12003.02 16249.03 463.63 o 4 2 0 429229.38 490895.00 5032.52 o 6 2 0 2579.19 2441.51 96.66 o 8 2 0 883.46 1299.38 90.36 o 10 2 0 80539.27 75364.68 1744.14 o 12 2 0 12307.90 14132.36 396.91 o 14 2 0 60164.36 61607.50 1485.13 o 16 2 0 909.26 1336.64 121.51 o 18 2 0 52778.58 49010.14 1183.93 o 20 2 0 19762.67 20028.55 478.43 o 22 2 0 41844.25 40875.19 891.53 o 24 2 0 221.27 688.46 137.07 o 26 2 0 1461.81 1043.83 196.30 o 28 2 0 14159.02 14053.00 424.71 o 30 2 0 4455.44 4464.41 255.64 o 32 2 0 2637.20 2621.12 227.52 o 1 3 0 63712.91 59611.54 1149.05 o 3 3 0 420.60 666.72 112.16 o 5 3 0 56833.23 59686.59 1806.09 o 7 3 0 123539.30 146913.17 2713.51 o 9 3 0 31764.78 34646.07 873.22 o 11 3 0 907.71 1370.95 115.28 o 13 3 0 20486.91 22676.75 591.49 o 15 3 0 45062.83 43596.14 1160.43 o 17 3 0 24621.35 23734.94 557.22 o 19 3 0 5624.47 6233.76 218.29 o 21 3 0 5815.36 7702.50 240.12 o 23 3 0 21295.52 20891.07 534.71 o 25 3 0 28721.19 27056.80 560.42 o 27 3 0 2024.67 2281.07 221.25 o 29 3 0 171.72 595.00 165.11 o 31 3 0 25842.62 22602.08 535.31 o 0 4 0 1295.61 1233.99 140.23 o 2 4 0 3255.42 6098.19 212.00 o 4 4 0 36688.19 38769.17 980.78 o 6 4 0 7113.66 9099.20 274.60 o 8 4 0 46156.56 46004.19 1482.79 o 10 4 0 108864.16 118612.00 2219.55 o 12 4 0 685.82 2676.25 174.47 o 14 4 0 9208.23 9864.99 287.12 o 16 4 0 1595.25 1928.84 174.50 o 18 4 0 397.36 1177.59 158.88 o 20 4 0 203.66 383.17 155.76 o 22 4 0 11589.52 11846.06 287.18 o 24 4 0 13160.76 12298.81 421.51 o 26 4 0 595.00 1065.48 205.62 o 28 4 0 31810.40 30223.37 607.85 o 1 5 0 7881.71 8169.56 188.64 o 3 5 0 92128.00 103939.66 2172.29 o 5 5 0 581.03 713.44 152.66 o 7 5 0 6376.77 8502.87 277.61 o 9 5 0 26367.68 27939.15 701.45 o 11 5 0 50785.54 55940.10 1336.93 o 13 5 0 293.61 330.22 161.99 o 15 5 0 5860.02 4977.05 240.12 o 17 5 0 13253.54 15996.70 377.83 o 19 5 0 2431.02 1910.38 171.40 o 21 5 0 11684.40 12089.60 412.04 o 23 5 0 1705.97 2106.44 249.28 o 25 5 0 75.40 526.46 208.71 o 27 5 0 10105.06 2549.90 209.11 o 0 6 0 10076.80 11360.82 318.35 o 2 6 0 5887.58 5909.75 243.25 o 4 6 0 470.26 725.88 177.58 o 6 6 0 69666.90 76655.88 1435.80 o 8 6 0 62245.59 73490.20 1348.56 o 10 6 0 1619.93 1290.03 196.31 o 12 6 0 1149.54 1763.51 193.18 o 14 6 0 4051.38 5171.67 249.39 o 16 6 0 5031.66 4910.63 299.31 o 18 6 0 152.19 314.63 218.06 o 20 6 0 973.51 1872.50 233.67 o 22 6 0 27.29 143.30 193.14 o 24 6 0 12971.17 11753.84 396.58 o 1 7 0 225.09 525.34 109.02 o 3 7 0 5651.22 7673.98 265.05 o 5 7 0 502.00 457.96 158.88 o 7 7 0 10588.19 10083.76 277.76 o 9 7 0 544.67 495.35 230.54 o 11 7 0 4699.37 4869.81 311.77 o 13 7 0 860.58 392.56 230.55 o 15 7 0 414.66 96.58 224.30 o 17 7 0 658.61 510.94 239.89 o 19 7 0 169.39 295.94 190.03 o 21 7 0 1100.85 931.61 218.10 o 0 8 0 1638.81 1610.97 218.12 o 2 8 0 11986.08 10482.67 365.24 o 4 8 0 14197.12 12335.57 409.10 o 6 8 0 2827.67 2144.26 239.98 o 8 8 0 1335.17 1414.59 214.99 o 10 8 0 2730.46 2306.31 261.80 o 12 8 0 2351.68 2555.48 233.73 o 14 8 0 13.97 364.47 171.33 o 1 9 0 3993.82 3229.07 144.37 o 3 9 0 2879.42 2615.00 193.24 o -33 1 1 3816.41 3696.00 193.83 o -31 1 1 1704.60 1660.91 241.49 o -29 1 1 5.26 752.63 214.94 o -27 1 1 31704.61 31023.24 499.64 o -25 1 1 414.39 662.91 101.57 o -23 1 1 6199.37 7571.75 261.97 o -21 1 1 45093.77 43981.75 783.96 o -19 1 1 7965.76 9293.62 205.05 o -17 1 1 64822.65 58244.50 1571.06 o -15 1 1 51278.73 45774.37 2279.73 o -13 1 1 55767.70 53480.53 1463.51 o -11 1 1 77656.12 75314.45 1379.75 o -9 1 1 3528.88 3493.39 110.74 o -7 1 1 33374.66 33805.15 677.35 o -5 1 1 53744.64 61900.11 1419.82 o -3 1 1 5961.77 15011.47 827.79 o -1 1 1 36033.71 58865.36 758.42 o 1 1 1 36944.05 20711.24 510.98 o 3 1 1 42723.46 29940.19 592.29 o 5 1 1 2153.13 536.05 95.12 o 7 1 1 50202.40 42064.36 888.55 o 9 1 1 385.18 1490.95 62.08 o 11 1 1 32356.26 27116.02 488.26 o 13 1 1 924.13 1260.67 99.71 o 15 1 1 34355.58 30043.14 595.69 o 17 1 1 95820.27 95882.48 1317.65 o 19 1 1 33984.52 33723.32 987.94 o 21 1 1 54180.07 53828.98 1291.85 o 23 1 1 9862.75 10841.12 205.89 o 25 1 1 9731.99 9831.89 188.42 o 27 1 1 3774.78 3843.57 183.25 o 29 1 1 2641.42 2189.54 174.94 o 31 1 1 2539.38 2552.08 170.78 o -32 2 1 8777.24 7781.78 340.10 o -30 2 1 22.75 373.81 146.41 o -28 2 1 10955.59 10671.08 377.65 o -26 2 1 729.99 769.53 124.62 o -24 2 1 4825.13 5811.61 227.60 o -22 2 1 74844.13 78198.34 1260.30 o -20 2 1 20203.17 18736.91 469.13 o -18 2 1 24670.19 24802.45 601.20 o -16 2 1 44404.84 42135.75 1183.02 o -14 2 1 43473.91 39762.49 1237.36 o -12 2 1 63695.74 64351.89 1600.40 o -10 2 1 90294.14 89696.36 1917.08 o -8 2 1 23699.23 29277.45 741.20 o -6 2 1 44131.80 49307.36 1511.54 o -4 2 1 74012.85 77446.45 2044.83 o -2 2 1 117023.66 143124.59 2958.37 o 0 2 1 11578.38 19817.91 436.96 o 2 2 1 4730.04 8119.68 274.71 o 4 2 1 242122.08 273743.41 3562.32 o 6 2 1 90040.45 79479.10 1803.42 o 8 2 1 386.90 570.13 81.00 o 10 2 1 98263.48 84636.91 1824.35 o 12 2 1 130879.50 132599.73 2245.71 o 14 2 1 4712.53 3255.72 134.10 o 16 2 1 52378.01 47567.15 1184.38 o 18 2 1 2946.06 3375.64 165.20 o 20 2 1 38980.43 36421.22 900.65 o 22 2 1 55356.60 55736.82 972.26 o 24 2 1 390.92 495.33 137.07 o 26 2 1 22860.02 22218.69 509.80 o 28 2 1 114.50 582.53 165.10 o 30 2 1 1242.99 1645.15 202.53 o -31 3 1 808.90 819.39 205.63 o -29 3 1 833.16 1433.16 199.40 o -27 3 1 21423.25 19818.01 503.42 o -25 3 1 2214.83 2873.24 246.19 o -23 3 1 11950.39 11890.93 287.21 o -21 3 1 604.95 1314.72 143.31 o -19 3 1 43894.79 40299.07 1014.70 o -17 3 1 707.34 1102.90 121.51 o -15 3 1 1337.65 1595.39 133.99 o -13 3 1 5224.35 6446.72 193.37 o -11 3 1 3351.51 2871.41 143.41 o -9 3 1 134007.59 134351.63 2577.48 o -7 3 1 12285.53 16440.69 503.32 o -5 3 1 663.77 1386.50 118.40 o -3 3 1 2727.28 4464.76 168.36 o -1 3 1 62894.67 64322.75 1039.71 o 1 3 1 1310.71 2243.28 97.16 o 3 3 1 5848.81 5336.60 181.01 o 5 3 1 50880.91 49012.97 1609.32 o 7 3 1 2958.76 4386.51 149.65 o 9 3 1 8181.41 7788.41 237.24 o 11 3 1 228.21 252.34 93.46 o 13 3 1 40721.34 40403.57 1191.21 o 15 3 1 6911.10 8650.54 271.40 o 17 3 1 8175.85 6574.04 215.29 o 19 3 1 2.52 3.12 133.95 o 21 3 1 158.27 177.57 149.53 o 23 3 1 3452.24 3413.12 174.55 o 25 3 1 617.46 875.44 180.70 o 27 3 1 693.70 660.48 196.28 o 29 3 1 10194.32 9216.16 358.91 o -30 4 1 331.73 1461.07 214.96 o -28 4 1 13935.63 14534.24 440.34 o -26 4 1 2274.33 2879.51 264.89 o -24 4 1 6.72 492.19 221.17 o -22 4 1 2616.58 3110.31 190.11 o -20 4 1 27129.03 27804.61 720.00 o -18 4 1 139.44 -149.53 149.53 o -16 4 1 20032.81 21465.37 531.63 o -14 4 1 184797.08 185666.00 2487.26 o -12 4 1 52050.97 52776.46 1445.63 o -10 4 1 8969.66 10309.81 318.38 o -8 4 1 7147.99 6499.61 224.66 o -6 4 1 54106.29 52894.05 1688.44 o -4 4 1 39054.34 43440.27 1094.66 o -2 4 1 2974.95 1870.48 146.52 o 0 4 1 65653.97 61828.61 1553.49 o 2 4 1 1923.84 2265.78 158.95 o 4 4 1 108567.91 107751.52 2407.62 o 6 4 1 11318.64 10363.61 340.46 o 8 4 1 4160.99 5668.59 212.03 o 10 4 1 18794.77 19964.35 531.72 o 12 4 1 34659.56 37729.08 1141.97 o 14 4 1 8148.79 8399.31 262.09 o 16 4 1 8002.38 7503.16 243.35 o 18 4 1 92938.35 94979.41 1324.13 o 20 4 1 18656.53 19456.16 546.96 o 22 4 1 43.79 161.99 193.14 o 24 4 1 14178.32 12925.64 427.84 o 26 4 1 5656.28 6058.78 327.42 o 28 4 1 350.09 389.41 199.38 o -27 5 1 2535.24 2421.57 246.21 o -25 5 1 7664.62 7411.64 364.97 o -23 5 1 1367.20 1885.09 233.69 o -21 5 1 193.30 395.63 214.95 o -19 5 1 14436.18 14990.88 346.66 o -17 5 1 35230.15 36036.12 830.76 o -15 5 1 52.02 1049.80 180.68 o -13 5 1 365.73 2324.02 196.26 o -11 5 1 64622.78 68859.66 1514.09 o -9 5 1 41203.35 43859.54 1319.18 o -7 5 1 4520.57 5126.01 236.97 o -5 5 1 5033.34 5435.38 230.76 o -3 5 1 14432.24 14845.53 437.46 o -1 5 1 4174.84 4737.95 227.61 o 1 5 1 23096.56 22792.60 1346.12 o 3 5 1 5655.79 5189.74 227.67 o 5 5 1 788.41 682.32 162.01 o 7 5 1 19472.47 19224.19 528.53 o 9 5 1 13164.02 13432.88 374.78 o 11 5 1 18.78 46.73 140.18 o 13 5 1 21870.18 22263.75 516.09 o 15 5 1 47787.92 51509.17 986.63 o 17 5 1 234.44 193.14 155.76 o 19 5 1 397.24 713.41 230.53 o 21 5 1 12350.46 12353.27 405.84 o 23 5 1 2060.00 1623.56 236.83 o 25 5 1 245.84 629.28 202.49 o -24 6 1 9994.28 11207.03 399.47 o -22 6 1 1372.26 1268.16 193.18 o -20 6 1 14.40 -133.95 196.25 o -18 6 1 16685.55 17527.04 534.25 o -16 6 1 969.41 1828.87 243.02 o -14 6 1 2022.02 2464.93 193.21 o -12 6 1 2172.29 2331.01 208.79 o -10 6 1 35844.15 34528.45 893.63 o -8 6 1 324.30 426.79 174.46 o -6 6 1 1510.40 2196.77 190.07 o -4 6 1 28918.29 27948.50 914.60 o -2 6 1 683.69 1121.58 177.58 o 0 6 1 11541.64 11357.87 257.56 o 2 6 1 181.72 230.53 146.41 o 4 6 1 11124.39 11656.20 330.89 o 6 6 1 144.33 376.94 183.80 o 8 6 1 31303.86 31540.11 911.71 o 10 6 1 339.02 280.38 177.57 o 12 6 1 5.65 46.73 165.10 o 14 6 1 34654.71 35171.91 689.52 o 16 6 1 981.05 1143.44 233.67 o 18 6 1 606.67 676.05 227.43 o 20 6 1 1348.29 1327.35 230.57 o 22 6 1 4553.00 4963.37 289.95 o 24 6 1 169.82 436.13 186.91 o -21 7 1 13766.91 13111.18 415.39 o -19 7 1 11884.11 12075.33 408.96 o -17 7 1 484.95 445.50 221.19 o -15 7 1 24987.21 25706.68 591.35 o -13 7 1 32917.92 33828.46 679.89 o -11 7 1 274.72 404.98 224.30 o -9 7 1 16197.74 16541.64 490.47 o -7 7 1 50491.68 48963.36 807.73 o -5 7 1 3998.53 3634.79 215.09 o -3 7 1 6487.93 6599.18 240.14 o -1 7 1 640.89 852.43 111.23 o 1 7 1 21331.46 20172.13 631.65 o 3 7 1 6480.20 7222.90 249.50 o 5 7 1 15041.40 14080.36 462.27 o 7 7 1 734.98 925.30 214.97 o 9 7 1 10227.08 9302.85 402.57 o 11 7 1 31505.70 30844.34 651.53 o 13 7 1 3693.38 4011.74 283.66 o 15 7 1 764.82 1040.58 208.74 o 17 7 1 19231.21 17148.96 487.65 o 19 7 1 12815.87 12293.49 390.32 o -16 8 1 3336.24 2898.89 233.78 o -14 8 1 1039.09 859.93 196.29 o -12 8 1 834.95 841.20 208.74 o -10 8 1 19012.68 17829.17 471.99 o -8 8 1 131.89 56.07 193.14 o -6 8 1 2620.06 2066.27 268.02 o -4 8 1 15117.72 14783.20 427.91 o -2 8 1 2478.59 2807.93 236.85 o 0 8 1 7310.19 6235.12 216.11 o 2 8 1 121.83 -196.26 196.26 o 4 8 1 4352.99 4635.73 277.46 o 6 8 1 2310.85 2159.65 221.26 o 8 8 1 12394.70 10555.53 384.01 o 10 8 1 4692.27 4112.31 277.48 o 12 8 1 704.39 704.10 196.28 o 14 8 1 13938.29 10800.40 362.30 o -5 9 1 41.08 -109.03 140.18 o -3 9 1 11155.66 9614.88 302.81 o -1 9 1 67.25 36.56 104.61 o 1 9 1 2958.32 2774.01 143.26 o 3 9 1 2223.39 1573.79 174.52 o -34 0 2 25846.81 25612.69 582.25 o -32 0 2 6851.57 6250.36 333.73 o -30 0 2 3107.16 2708.50 227.53 o -28 0 2 78028.77 75595.16 944.19 o -26 0 2 25508.01 23163.91 635.27 o -24 0 2 3481.46 4011.74 208.85 o -22 0 2 30953.83 35399.15 987.23 o -20 0 2 75979.39 72912.91 1550.67 o -18 0 2 40469.02 35921.80 1156.94 o -16 0 2 11276.05 13426.94 399.87 o -14 0 2 129762.86 127392.62 2302.32 o -12 0 2 544.30 1071.79 77.89 o -10 0 2 552217.13 548684.31 4874.95 o -8 0 2 1115.88 935.05 68.57 o -6 0 2 1732.07 667.41 49.90 o -4 0 2 188650.84 168595.11 2178.55 o -2 0 2 355877.91 351818.81 2655.20 o 0 0 2 51061.88 24351.54 461.49 o 2 0 2 129386.01 91170.80 1452.28 o 4 0 2 283946.22 239392.23 2753.54 o 6 0 2 34090.89 29291.10 714.80 o 8 0 2 30047.21 37937.05 1221.95 o 10 0 2 103976.53 96352.04 1983.23 o 12 0 2 1360.63 1330.64 90.37 o 14 0 2 15355.20 13100.70 387.71 o 16 0 2 7456.32 12596.31 368.19 o 18 0 2 47119.19 45551.60 1147.91 o 20 0 2 3501.77 5405.21 215.09 o 22 0 2 166578.30 158346.02 1691.22 o 24 0 2 3187.28 2957.91 187.01 o 26 0 2 5817.29 7137.77 346.13 o 28 0 2 20918.25 18084.58 497.14 o 30 0 2 1425.01 1610.93 230.58 o -33 1 2 2927.78 3171.70 184.02 o -31 1 2 2419.32 2459.15 239.97 o -29 1 2 3817.13 3673.66 353.80 o -27 1 2 609.69 939.49 104.64 o -25 1 2 25567.04 28574.41 513.23 o -23 1 2 124986.35 119362.71 2416.77 o -21 1 2 30309.23 31333.35 893.20 o -19 1 2 3715.30 4348.92 121.98 o -17 1 2 45662.79 45242.57 931.77 o -15 1 2 102163.73 95165.41 3512.18 o -13 1 2 33153.13 29469.15 1184.29 o -11 1 2 18077.04 17887.36 465.45 o -9 1 2 169183.11 190976.28 4163.93 o -7 1 2 49659.10 40599.25 785.73 o -5 1 2 41530.99 31825.70 581.13 o -3 1 2 88207.97 115156.41 2352.64 o -1 1 2 422563.59 426975.41 6873.66 o 1 1 2 241558.98 241390.75 6290.02 o 3 1 2 57345.95 71856.64 2741.96 o 5 1 2 1115.33 3866.43 71.83 o 7 1 2 102805.45 86778.08 2053.30 o 9 1 2 159660.30 147190.13 2289.48 o 11 1 2 27954.10 29674.89 525.76 o 13 1 2 886.49 1999.17 101.26 o 15 1 2 50352.14 46932.82 1902.85 o 17 1 2 59887.67 56113.66 2319.67 o 19 1 2 8266.79 9241.83 189.59 o 21 1 2 34452.99 34877.48 702.25 o 23 1 2 12199.35 12467.33 224.88 o 25 1 2 10563.70 10891.34 278.37 o 27 1 2 8401.70 8768.51 341.61 o 29 1 2 5032.99 4585.63 216.70 o 31 1 2 11034.43 10804.57 265.92 o -32 2 2 21818.08 19878.73 516.05 o -30 2 2 8018.23 6616.53 324.43 o -28 2 2 7597.88 7246.06 333.76 o -26 2 2 4600.90 4015.53 196.41 o -24 2 2 69120.41 67851.65 1062.99 o -22 2 2 14765.49 14407.21 371.74 o -20 2 2 3198.78 5077.75 187.03 o -18 2 2 11499.73 10217.75 296.66 o -16 2 2 13952.34 11128.77 312.52 o -14 2 2 50362.76 55940.78 1466.98 o -12 2 2 49.45 280.36 80.99 o -10 2 2 46305.02 36369.88 881.75 o -8 2 2 10433.68 15702.11 475.25 o -6 2 2 9945.97 11430.94 309.62 o -4 2 2 6827.49 8732.81 237.46 o -2 2 2 148067.08 169498.19 3457.52 o 0 2 2 129064.28 135815.86 2056.02 o 2 2 2 103152.79 110381.82 2251.23 o 4 2 2 185940.77 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