# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title 'data I' _shelx_refln_list_code 4 _shelx_F_calc_maximum 2298.82 _exptl_crystal_F_000 4656.00 _reflns_d_resolution_high 0.6998 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 24.3880 _cell_length_b 12.4700 _cell_length_c 18.4250 _cell_angle_alpha 90.000 _cell_angle_beta 127.740 _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 2187247.25 2282406.50 61141.41 o 4 0 0 7088.90 7953.40 178.73 o 6 0 0 248624.77 225058.39 3172.54 o 8 0 0 482007.69 473152.66 5656.40 o 10 0 0 874442.06 923389.69 10773.22 o 12 0 0 19119.74 19297.19 357.36 o 14 0 0 28360.79 28882.78 536.52 o 16 0 0 48852.79 46867.88 896.14 o 18 0 0 241087.89 239522.30 4118.65 o 20 0 0 105787.09 101577.06 2431.37 o 22 0 0 228609.63 247075.80 6463.66 o 24 0 0 417003.09 428418.13 14785.79 o 26 0 0 101105.45 102675.86 4850.83 o 3 1 0 93473.97 93222.33 827.33 o 5 1 0 11026.17 12251.72 126.46 o 7 1 0 249801.98 253790.89 2245.05 o 9 1 0 1139448.38 1119821.13 9567.05 o 11 1 0 510738.16 498991.00 4657.94 o 13 1 0 14258.03 14767.70 490.87 o 15 1 0 18095.96 17501.23 315.62 o 17 1 0 15471.57 16360.59 363.00 o 19 1 0 11303.31 12085.62 378.28 o 21 1 0 1366.21 1975.58 314.89 o 23 1 0 134912.47 131999.73 3381.97 o 25 1 0 184736.55 172870.39 7874.20 o 27 1 0 7002.20 6319.41 1037.94 o 0 2 0 252938.86 230760.20 5074.25 o 2 2 0 113160.11 114174.09 2028.23 o 4 2 0 795808.75 769493.69 13802.93 o 6 2 0 468058.19 438189.66 5686.54 o 8 2 0 162090.44 156767.86 2309.28 o 10 2 0 13335.56 13040.34 267.84 o 12 2 0 6325.67 6292.50 222.86 o 14 2 0 14909.40 16385.55 401.58 o 16 2 0 6102.31 6530.59 222.80 o 18 2 0 195599.84 201273.03 2601.86 o 20 2 0 47643.33 48681.89 1106.12 o 22 2 0 623.22 1342.69 489.81 o 24 2 0 57148.64 59496.20 3267.32 o 26 2 0 163.29 253.09 1291.25 o 1 3 0 277671.44 273189.19 6378.23 o 3 3 0 1902.91 3021.12 84.54 o 5 3 0 207610.61 190412.66 2013.70 o 7 3 0 10050.35 10461.91 159.68 o 9 3 0 516095.47 489141.31 6063.06 o 11 3 0 523882.59 519121.44 4853.53 o 13 3 0 150560.03 146515.86 2321.06 o 15 3 0 412038.78 407764.09 4459.51 o 17 3 0 3785.09 4677.72 278.27 o 19 3 0 288820.28 289809.38 4521.95 o 21 3 0 75812.82 75105.38 1788.01 o 23 3 0 743.91 529.10 510.71 o 25 3 0 5531.96 4653.06 807.59 o 27 3 0 35823.33 32687.57 4644.53 o 0 4 0 30270.41 29926.30 980.07 o 2 4 0 198720.80 175788.45 4056.42 o 4 4 0 157378.69 157492.88 2273.20 o 6 4 0 191573.73 183114.27 2137.73 o 8 4 0 322526.66 316457.59 5014.55 o 10 4 0 937824.94 938859.25 8720.03 o 12 4 0 292761.91 283275.19 2924.69 o 14 4 0 210275.53 212169.64 7186.40 o 16 4 0 5315.97 5677.15 579.20 o 18 4 0 148079.92 152542.69 2433.53 o 20 4 0 284557.56 297673.78 5755.49 o 22 4 0 3589.74 3841.78 556.49 o 24 4 0 3139.44 3973.22 724.84 o 26 4 0 20118.47 20004.25 1498.91 o 1 5 0 62823.54 59827.43 2307.19 o 3 5 0 132371.83 130903.47 6613.96 o 5 5 0 26098.51 24098.28 1119.47 o 7 5 0 7715.07 8659.76 624.29 o 9 5 0 100900.86 96141.89 3079.64 o 11 5 0 26806.44 27852.78 446.38 o 13 5 0 76403.01 75431.68 1079.70 o 15 5 0 586.29 1184.22 229.10 o 17 5 0 8146.77 7932.80 389.58 o 19 5 0 158454.25 161591.69 3077.45 o 21 5 0 76808.74 75481.66 2422.28 o 23 5 0 2862.31 4108.11 890.71 o 25 5 0 2874.81 1870.53 1247.02 o 0 6 0 7508.87 7906.89 469.89 o 2 6 0 6182.97 6643.27 315.25 o 4 6 0 42527.90 41828.64 1751.19 o 6 6 0 2737.76 3175.39 239.07 o 8 6 0 3731.87 3429.97 400.98 o 10 6 0 1557.66 2194.51 578.96 o 12 6 0 14884.65 13970.35 331.40 o 14 6 0 0.06 407.09 165.36 o 16 6 0 1.46 420.97 309.27 o 18 6 0 5160.48 6074.94 1158.29 o 20 6 0 1608.08 1486.27 492.12 o 22 6 0 5981.38 5803.46 2093.85 o 24 6 0 10681.38 12160.74 1031.92 o 1 7 0 10823.59 11069.23 1472.29 o 3 7 0 6.50 89.05 534.30 o 5 7 0 10504.30 10493.11 296.91 o 7 7 0 15244.36 16292.23 981.92 o 9 7 0 8323.39 8578.25 490.37 o 11 7 0 15264.97 15183.19 1070.79 o 13 7 0 5546.88 5424.97 250.31 o 15 7 0 9243.61 8549.70 1738.32 o 17 7 0 1043.57 1717.59 801.54 o 19 7 0 4923.70 5262.44 1380.96 o 21 7 0 362.45 -651.03 651.03 o 23 7 0 1386.35 2500.24 1291.39 o 25 7 0 1021.61 -898.68 1068.70 o 0 8 0 194133.19 203435.80 6337.97 o 2 8 0 106996.58 104987.23 2717.64 o 4 8 0 14879.62 15287.29 758.70 o 6 8 0 18419.22 20786.33 1250.13 o 8 8 0 61486.86 62141.11 3412.92 o 10 8 0 25692.44 27182.04 1876.32 o 12 8 0 7555.41 7646.05 356.53 o 14 8 0 8573.57 8253.53 1025.07 o 16 8 0 24.69 -36.85 890.51 o 18 8 0 208.54 2167.79 757.38 o 20 8 0 928.37 1732.18 1202.29 o 22 8 0 6523.20 6237.15 980.12 o 24 8 0 23212.34 19718.84 1516.83 o 1 9 0 124146.52 126083.71 2154.35 o 3 9 0 32662.22 38033.27 2192.01 o 5 9 0 88547.41 91585.80 2028.23 o 7 9 0 84845.62 92384.88 1846.02 o 9 9 0 187784.86 189913.16 3280.65 o 11 9 0 23190.31 23191.11 652.79 o 13 9 0 51533.40 55888.57 9717.24 o 15 9 0 33580.45 35953.69 8042.68 o 17 9 0 6751.92 6954.56 2896.07 o 19 9 0 2872.37 4732.28 3696.59 o 21 9 0 3327.17 3175.78 1077.41 o 23 9 0 30795.33 28302.81 1874.95 o 0 10 0 188573.09 195662.64 5012.18 o 2 10 0 126986.23 128701.95 7877.04 o 4 10 0 13623.33 14187.78 1650.35 o 6 10 0 214777.59 219701.30 6673.83 o 8 10 0 14456.05 15730.19 1248.87 o 10 10 0 26063.49 24409.47 1295.08 o 12 10 0 3565.42 3342.67 1648.07 o 14 10 0 72534.98 83613.34 7625.67 o 16 10 0 99471.21 101331.51 3776.33 o 18 10 0 161.77 -562.30 947.42 o 20 10 0 986.44 3413.33 2983.45 o 22 10 0 56400.99 55117.39 3042.19 o 1 11 0 4907.68 5949.51 534.62 o 3 11 0 8064.99 6994.41 469.52 o 5 11 0 35884.59 35350.07 3040.56 o 7 11 0 35641.90 40174.81 1341.21 o 9 11 0 129263.54 139549.09 3296.36 o 11 11 0 24775.23 25536.23 2053.51 o 13 11 0 138982.45 146324.73 6049.47 o 15 11 0 122878.63 129539.43 20812.73 o 17 11 0 5745.57 5229.08 2138.34 o 19 11 0 103565.19 103792.93 27497.15 o 21 11 0 8398.94 6826.28 1391.72 o 0 12 0 275.64 1359.87 1133.37 o 2 12 0 139365.11 156903.17 10491.62 o 4 12 0 375758.00 414501.31 23362.80 o 6 12 0 148172.97 155049.22 3543.52 o 8 12 0 52248.41 66450.12 10655.44 o 10 12 0 201568.97 218532.73 5633.69 o 12 12 0 206546.03 200517.97 10446.73 o 14 12 0 40224.55 41225.69 1803.76 o 16 12 0 44436.17 42070.80 2067.35 o 18 12 0 261059.97 282839.81 10185.31 o 20 12 0 276222.81 257282.98 16944.05 o 1 13 0 8312.20 9622.32 1114.11 o 3 13 0 174498.28 188613.98 4941.63 o 5 13 0 18415.96 22373.83 2632.00 o 7 13 0 148100.73 158137.58 4194.64 o 9 13 0 62551.80 62355.36 6630.26 o 11 13 0 292614.63 289538.41 10363.32 o 13 13 0 167038.20 173770.69 5130.86 o 15 13 0 30.87 801.46 1469.34 o 17 13 0 155841.52 155254.83 6719.58 o 0 14 0 232059.33 262620.66 14984.79 o 2 14 0 6034.76 6702.95 916.87 o 4 14 0 110025.41 114805.40 3330.41 o 6 14 0 20021.42 25147.88 1672.12 o 8 14 0 48306.95 57054.49 2547.28 o 10 14 0 140738.39 156651.75 4932.72 o 12 14 0 305146.88 339702.22 11567.34 o 14 14 0 33624.02 34419.20 2295.98 o 16 14 0 47354.44 42384.30 5051.54 o 1 15 0 38732.30 43200.46 1752.42 o 3 15 0 12909.68 13094.62 1381.96 o 5 15 0 15345.19 14762.13 2274.03 o 7 15 0 22004.09 26321.53 3346.11 o 9 15 0 9916.27 9685.15 2228.24 o 11 15 0 1557.78 722.13 1291.41 o 13 15 0 9299.34 12625.61 2673.64 o 0 16 0 245782.97 270301.81 14196.27 o 2 16 0 59618.10 58613.63 7430.71 o 4 16 0 18129.59 20071.54 1649.16 o 6 16 0 237110.69 263929.88 23723.65 o 8 16 0 58632.57 59036.05 2987.65 o 10 16 0 8606.47 9139.95 1348.06 o 12 16 0 16836.51 18785.80 3085.99 o 1 17 0 132468.09 127592.89 6045.92 o 3 17 0 81951.55 80303.16 4438.93 o 5 17 0 15925.69 14294.92 2042.70 o 7 17 0 58643.54 58732.41 4027.04 o -27 1 1 1229.98 1541.01 1037.66 o -25 1 1 2477.60 1894.99 628.73 o -23 1 1 413.05 126.16 362.33 o -21 1 1 12936.23 13323.37 1114.65 o -19 1 1 15932.36 17316.34 713.71 o -17 1 1 2298.09 2405.07 188.96 o -15 1 1 51908.75 50822.57 570.93 o -13 1 1 15871.87 15109.86 223.21 o -11 1 1 4566.83 4725.56 126.05 o -9 1 1 180081.36 175965.45 1706.23 o -7 1 1 9915.76 10007.38 178.65 o -5 1 1 3613.08 3706.23 133.79 o -3 1 1 35285.35 30915.29 386.91 o 1 1 1 11322.57 11631.55 127.02 o 3 1 1 8098.04 8134.33 126.41 o 5 1 1 73652.37 71641.41 774.96 o 7 1 1 270.17 670.89 62.97 o 9 1 1 85964.73 84987.88 1268.19 o 11 1 1 3868.40 3395.53 178.22 o 13 1 1 64321.43 62106.04 665.14 o 15 1 1 681.62 939.16 267.18 o 17 1 1 2680.48 2462.87 213.79 o 19 1 1 5050.15 5560.98 342.24 o 21 1 1 9764.05 9931.00 532.97 o 23 1 1 17656.89 16637.32 1025.75 o 25 1 1 6128.87 5869.61 938.99 o -28 2 1 296.55 1453.34 1161.97 o -26 2 1 499.42 1291.29 1335.82 o -24 2 1 6928.71 7512.11 556.66 o -22 2 1 9892.52 9021.71 532.99 o -20 2 1 27333.69 26848.44 2188.24 o -18 2 1 2925.13 2939.70 213.80 o -16 2 1 24530.27 24687.12 446.71 o -14 2 1 6026.61 6060.94 189.08 o -12 2 1 1403.28 1697.06 125.97 o -10 2 1 34827.68 33570.29 672.67 o -8 2 1 109706.52 102491.59 2424.72 o -6 2 1 107284.21 96399.30 1013.22 o -4 2 1 37638.05 34426.28 2081.53 o -2 2 1 51449.13 50165.24 1557.79 o 0 2 1 33056.13 32278.15 1225.45 o 2 2 1 3229.86 3567.33 79.77 o 4 2 1 129553.37 128634.92 1177.31 o 6 2 1 115407.71 110798.21 1031.82 o 8 2 1 1736.62 2361.56 125.98 o 10 2 1 19928.36 21225.95 252.77 o 12 2 1 731.52 1072.60 222.65 o 14 2 1 8108.28 7813.01 312.02 o 16 2 1 4038.09 4343.35 534.57 o 18 2 1 38710.89 39814.40 1565.07 o 20 2 1 1242.65 1623.67 377.86 o 22 2 1 6028.13 5256.99 674.55 o 24 2 1 6909.00 7175.37 822.91 o 26 2 1 3120.16 1881.69 1692.41 o -27 3 1 29692.37 25298.69 1668.66 o -25 3 1 16199.46 15006.17 2497.06 o -23 3 1 3777.23 2133.67 757.20 o -21 3 1 60010.77 59046.43 1270.12 o -19 3 1 189932.22 187696.42 4182.96 o -17 3 1 119456.50 121661.92 1583.71 o -15 3 1 146585.45 142411.59 1549.18 o -13 3 1 157989.66 151562.09 1687.62 o -11 3 1 15070.59 15912.48 267.88 o -9 3 1 22189.67 20712.06 760.50 o -7 3 1 116186.91 106704.29 1118.93 o -5 3 1 14593.37 13719.43 536.76 o -3 3 1 492.32 1041.70 133.60 o -1 3 1 251515.14 233098.95 3624.90 o 1 3 1 89.66 1098.33 178.11 o 3 3 1 114777.57 102271.19 1235.44 o 5 3 1 18219.93 16505.82 447.41 o 7 3 1 105852.70 99508.57 932.41 o 9 3 1 1332699.75 1336087.50 13067.36 o 11 3 1 118454.99 117198.10 2404.25 o 13 3 1 144352.25 142521.47 2498.27 o 15 3 1 17243.96 16277.52 490.84 o 17 3 1 58503.96 57095.00 1010.37 o 19 3 1 169935.03 168098.08 2830.72 o 21 3 1 15573.43 14727.20 758.08 o 23 3 1 1497.21 1586.16 606.81 o 25 3 1 0.57 890.51 1424.81 o -26 4 1 55402.03 50774.46 2115.97 o -24 4 1 2497.84 3085.42 592.89 o -22 4 1 16755.38 15557.86 1382.56 o -20 4 1 440735.28 465066.84 7739.79 o -18 4 1 78619.16 80642.64 1224.39 o -16 4 1 118438.48 119285.17 1581.60 o -14 4 1 118407.88 114759.62 3937.88 o -12 4 1 271737.66 256969.16 3063.18 o -10 4 1 532232.19 521672.63 5059.86 o -8 4 1 107743.98 104207.51 1274.77 o -6 4 1 219990.69 207571.64 3015.16 o -4 4 1 63875.42 55196.48 1949.06 o -2 4 1 292732.34 271175.81 8717.96 o 0 4 1 28664.82 26021.91 508.29 o 2 4 1 109244.81 105901.06 1542.88 o 4 4 1 423747.94 423904.81 8539.93 o 6 4 1 67047.40 63273.93 1580.95 o 8 4 1 1468913.63 1497796.13 16409.09 o 10 4 1 1768140.38 1818275.63 29691.04 o 12 4 1 524040.22 522598.75 6974.69 o 14 4 1 196014.61 194378.80 4381.35 o 16 4 1 103521.02 102767.96 1712.36 o 18 4 1 407179.66 421200.31 7055.18 o 20 4 1 209508.66 230280.72 4791.96 o 22 4 1 26720.02 25164.49 1089.66 o 24 4 1 15425.07 13337.47 2898.07 o 26 4 1 23802.53 24594.59 2040.28 o -27 5 1 105497.38 96029.00 4141.15 o -25 5 1 20143.71 18812.95 1293.53 o -23 5 1 59155.34 60939.05 2820.59 o -21 5 1 574010.00 588157.75 11734.78 o -19 5 1 594161.31 609590.50 10310.08 o -17 5 1 121411.10 126300.89 2033.04 o -15 5 1 189714.53 190108.80 3055.00 o -13 5 1 77899.45 82867.23 2250.80 o -11 5 1 54805.17 53898.74 1347.36 o -9 5 1 1629.07 2298.09 178.15 o -7 5 1 19619.28 19275.70 1251.66 o -5 5 1 11419.95 13673.83 1026.73 o -3 5 1 113091.86 109913.50 3477.41 o -1 5 1 285921.16 262411.31 13494.67 o 1 5 1 889891.44 906780.75 25859.32 o 3 5 1 886898.25 814146.75 37600.63 o 5 5 1 612898.81 553920.00 24882.25 o 7 5 1 186301.14 168098.70 1746.80 o 9 5 1 567219.19 560888.00 5815.36 o 11 5 1 583076.25 590192.50 17814.98 o 13 5 1 24379.21 22914.92 1206.01 o 15 5 1 2652.19 3049.47 278.23 o 17 5 1 263407.00 258850.59 4843.87 o 19 5 1 399104.34 400015.78 8893.97 o 21 5 1 210835.03 207524.72 4778.42 o 23 5 1 23014.33 24207.29 2453.92 o 25 5 1 11650.35 9649.51 2718.72 o -26 6 1 80783.95 74498.38 8203.90 o -24 6 1 4986.08 4005.57 902.54 o -22 6 1 208628.53 203836.64 4886.86 o -20 6 1 184745.44 189683.75 3889.95 o -18 6 1 237099.13 230447.39 14519.61 o -16 6 1 15747.45 14029.38 445.39 o -14 6 1 224568.47 226714.52 10028.80 o -12 6 1 48026.92 47416.80 2465.46 o -10 6 1 4811.28 5655.98 356.47 o -8 6 1 66428.25 62596.41 1068.41 o -6 6 1 66643.79 68927.87 3155.88 o -4 6 1 191279.89 173851.36 10310.30 o -2 6 1 523385.75 538072.94 18079.27 o 0 6 1 114952.86 108484.35 4059.50 o 2 6 1 206662.23 204035.02 3117.41 o 4 6 1 751947.13 740154.75 46164.82 o 6 6 1 114359.41 103696.76 2724.68 o 8 6 1 14471.55 13276.67 1071.06 o 10 6 1 247074.56 247935.64 11658.85 o 12 6 1 272145.50 277920.34 13087.94 o 14 6 1 40000.47 36868.79 850.02 o 16 6 1 39774.91 40450.32 1341.61 o 18 6 1 51108.46 55712.55 1526.71 o 20 6 1 38661.17 40940.79 2323.88 o 22 6 1 1016.30 4300.02 1246.82 o 24 6 1 166898.61 174691.16 9573.58 o -25 7 1 111465.94 108456.73 6068.11 o -23 7 1 7829.55 8975.43 992.88 o -21 7 1 29259.15 30195.84 1251.01 o -19 7 1 721.52 1209.69 724.69 o -17 7 1 3308.75 3983.64 712.66 o -15 7 1 175250.38 171621.20 17310.16 o -13 7 1 251573.73 264662.38 11206.96 o -11 7 1 339421.59 331558.19 21888.53 o -9 7 1 125263.01 130214.65 3719.31 o -7 7 1 158150.89 149031.13 2739.52 o -5 7 1 165280.39 160648.17 9524.41 o -3 7 1 516585.63 532393.38 17525.52 o -1 7 1 1846576.00 2012817.00 54200.90 o 1 7 1 236560.05 242089.97 7705.93 o 3 7 1 137555.59 129679.21 3328.21 o 5 7 1 2430.57 3089.62 222.72 o 7 7 1 121642.71 124734.76 8933.19 o 9 7 1 50333.26 52596.91 2735.21 o 11 7 1 5501.94 6258.87 401.01 o 13 7 1 24085.79 24732.23 2143.35 o 15 7 1 39271.97 40885.19 3264.43 o 17 7 1 106376.23 113859.73 8957.12 o 19 7 1 56736.99 62249.61 2168.04 o 21 7 1 41144.87 41988.49 1664.86 o 23 7 1 382054.91 383239.38 14035.22 o -24 8 1 4213.22 3830.56 1068.99 o -22 8 1 4498.12 6681.51 1069.04 o -20 8 1 4977.30 3158.83 902.57 o -18 8 1 53611.41 55527.40 5774.99 o -16 8 1 27211.68 30646.71 6028.63 o -14 8 1 9591.05 8838.42 492.59 o -12 8 1 120030.87 124412.97 2608.01 o -10 8 1 741025.38 785181.63 38656.62 o -8 8 1 195407.34 190150.03 3294.45 o -6 8 1 326735.38 320455.59 5742.56 o -4 8 1 977.70 1238.60 222.66 o -2 8 1 822787.44 869814.25 12526.05 o 0 8 1 2278109.25 2521079.25 33783.32 o 2 8 1 70047.63 66004.70 1060.13 o 4 8 1 112895.91 113595.58 1689.23 o 6 8 1 560879.69 591727.94 17477.20 o 8 8 1 364339.41 356277.53 12415.97 o 10 8 1 72985.71 73135.09 3325.16 o 12 8 1 122430.49 119348.55 7903.50 o 14 8 1 166623.27 163925.22 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