# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_s92 _shelx_title ' 02SRC701 (Smith) in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 538.32 _exptl_crystal_F_000 1888.00 _reflns_d_resolution_high 0.8400 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 16.4439 _cell_length_b 17.3353 _cell_length_c 15.1356 _cell_angle_alpha 90.000 _cell_angle_beta 109.911 _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 4 0 0 108861.32 104038.68 4202.58 o 5 0 0 238214.28 226786.98 8583.18 o 6 0 0 240767.55 198498.70 5873.08 o 7 0 0 71826.66 65282.68 2035.45 o 8 0 0 10243.72 12968.17 630.11 o 9 0 0 2511.85 2569.64 302.78 o 10 0 0 12681.73 13818.40 601.46 o 11 0 0 6370.57 5484.21 351.25 o 12 0 0 4486.56 5122.60 443.33 o 13 0 0 2080.14 2707.25 292.88 o 14 0 0 390.54 204.89 308.30 o 15 0 0 416.70 337.89 181.37 o 16 0 0 415.57 444.48 578.30 o 17 0 0 94.40 -236.77 328.63 o 18 0 0 36.10 97.74 414.33 o 3 1 0 15336.37 16086.99 458.26 o 4 1 0 482.30 1264.86 109.40 o 5 1 0 4708.92 5418.61 209.04 o 6 1 0 52620.08 40877.03 895.47 o 7 1 0 65026.78 66343.75 1397.56 o 8 1 0 45669.02 44315.73 1027.52 o 9 1 0 6234.61 6333.83 241.14 o 10 1 0 1997.04 2166.18 160.40 o 11 1 0 7328.56 7157.22 247.92 o 12 1 0 7274.21 7470.30 332.11 o 13 1 0 5200.27 6070.97 351.75 o 14 1 0 5185.56 5348.22 357.61 o 15 1 0 1188.53 1025.64 146.89 o 16 1 0 11.26 -90.63 214.90 o 17 1 0 647.98 1044.60 433.06 o 18 1 0 443.40 372.79 210.47 o 4 2 0 34486.88 30005.39 737.95 o 5 2 0 51672.58 58064.54 1292.53 o 6 2 0 48904.49 38789.30 863.66 o 7 2 0 24632.53 19553.09 587.76 o 8 2 0 121.70 85.72 95.84 o 9 2 0 10000.51 9255.60 362.59 o 10 2 0 8108.34 8759.13 322.84 o 11 2 0 5692.58 4852.71 239.21 o 12 2 0 560.90 803.17 125.77 o 13 2 0 904.95 1350.39 254.20 o 14 2 0 31.09 22.72 98.90 o 15 2 0 359.26 412.86 124.27 o 16 2 0 639.15 761.46 214.79 o 17 2 0 216.66 666.15 259.32 o 18 2 0 44.79 583.84 414.06 o 1 3 0 32053.56 21261.49 383.04 o 2 3 0 20961.78 22480.37 519.52 o 4 3 0 3498.21 890.97 87.21 o 5 3 0 1124.64 1090.10 112.28 o 6 3 0 545.87 85.95 96.10 o 7 3 0 10917.36 11325.18 235.46 o 8 3 0 12632.21 11763.11 266.26 o 9 3 0 3818.26 3105.65 128.25 o 10 3 0 19.87 -84.53 134.96 o 11 3 0 4977.48 4788.99 237.14 o 12 3 0 2411.10 2048.19 215.95 o 13 3 0 2278.28 2592.86 181.91 o 14 3 0 1097.26 1074.50 123.75 o 15 3 0 58.11 114.98 121.17 o 16 3 0 20.83 349.13 199.53 o 17 3 0 213.43 196.98 227.44 o 18 3 0 228.48 30.01 299.07 o 0 4 0 339.85 792.78 122.92 o 1 4 0 20356.70 17660.84 303.61 o 2 4 0 4471.58 8699.21 182.85 o 3 4 0 1900.95 2483.54 98.02 o 4 4 0 72.46 331.86 79.83 o 5 4 0 106.73 0.00 80.38 o 6 4 0 59.60 355.28 87.02 o 7 4 0 463.33 819.29 144.46 o 8 4 0 274.19 127.80 95.32 o 9 4 0 5313.04 4508.09 189.91 o 10 4 0 4121.16 3994.26 172.34 o 11 4 0 191.36 305.08 91.57 o 12 4 0 18.11 -98.13 98.13 o 13 4 0 77.10 -103.12 153.86 o 14 4 0 46.32 -45.33 105.15 o 15 4 0 305.17 101.23 171.56 o 16 4 0 454.64 483.83 256.04 o 17 4 0 202.55 -49.13 175.03 o 18 4 0 1.25 389.77 371.85 o 1 5 0 71.67 0.00 86.82 o 2 5 0 30.49 30.10 79.63 o 3 5 0 3532.32 4595.87 101.03 o 4 5 0 3323.96 3819.17 79.36 o 5 5 0 13586.72 10660.41 220.09 o 6 5 0 16625.86 19409.01 348.51 o 7 5 0 6679.39 7770.51 181.83 o 8 5 0 52.33 -70.65 86.53 o 9 5 0 264.07 35.26 86.37 o 10 5 0 319.22 105.30 86.04 o 11 5 0 3714.32 3810.24 171.03 o 12 5 0 5126.42 4602.59 230.40 o 13 5 0 2464.78 1978.35 176.71 o 14 5 0 179.95 -113.48 136.76 o 15 5 0 86.38 403.48 232.32 o 16 5 0 73.59 218.41 215.93 o 17 5 0 29.35 -147.35 159.67 o 0 6 0 128973.57 126761.55 2680.81 o 1 6 0 104924.86 104058.31 1574.30 o 2 6 0 18531.40 19285.68 310.67 o 3 6 0 4.54 139.77 85.58 o 4 6 0 38842.52 42974.88 710.65 o 5 6 0 71626.64 71225.96 1218.88 o 6 6 0 44865.01 39844.02 638.56 o 7 6 0 9839.48 10334.77 210.97 o 8 6 0 1683.42 1660.52 197.26 o 9 6 0 1782.68 2290.29 141.98 o 10 6 0 3277.13 3198.51 154.56 o 11 6 0 3914.28 3477.81 170.70 o 12 6 0 884.96 868.10 201.53 o 13 6 0 86.01 102.93 118.74 o 14 6 0 2.67 -68.18 105.72 o 15 6 0 1.44 -101.07 291.58 o 16 6 0 5.20 -54.50 305.36 o 17 6 0 8.41 592.70 228.08 o 1 7 0 22878.16 22170.57 329.59 o 2 7 0 20367.45 22704.79 354.28 o 3 7 0 16403.02 15066.33 226.27 o 4 7 0 525.89 366.05 73.95 o 5 7 0 9209.45 8558.61 166.04 o 6 7 0 27823.33 27217.20 477.51 o 7 7 0 29071.95 35034.84 701.78 o 8 7 0 15745.54 14377.10 300.96 o 9 7 0 1053.13 769.44 85.68 o 10 7 0 2739.29 2290.76 139.43 o 11 7 0 7353.75 6589.85 255.56 o 12 7 0 9213.74 10344.36 412.64 o 13 7 0 4863.81 4724.21 229.87 o 14 7 0 1374.23 1075.31 137.12 o 15 7 0 329.34 80.79 152.57 o 16 7 0 109.04 0.00 173.54 o 17 7 0 187.13 329.72 228.36 o 0 8 0 246694.31 245628.66 4903.42 o 1 8 0 123969.55 118891.36 1594.39 o 2 8 0 20793.23 20075.81 294.73 o 3 8 0 6627.25 6583.65 139.81 o 4 8 0 41097.20 40884.04 615.21 o 5 8 0 87659.59 90404.76 1369.19 o 6 8 0 55834.16 54435.29 838.46 o 7 8 0 17597.54 17529.68 368.05 o 8 8 0 264.03 611.70 77.89 o 9 8 0 2879.18 2920.63 171.05 o 10 8 0 7898.95 8181.25 255.78 o 11 8 0 4901.02 5025.45 214.06 o 12 8 0 3203.00 3338.30 230.46 o 13 8 0 323.00 488.88 118.87 o 14 8 0 11.59 173.05 241.80 o 15 8 0 364.35 455.43 202.38 o 16 8 0 180.04 100.10 231.97 o 1 9 0 35529.59 38919.90 505.43 o 2 9 0 96049.02 95834.51 1178.33 o 3 9 0 69140.69 70160.34 1087.40 o 4 9 0 25762.47 25248.95 384.66 o 5 9 0 107.87 0.00 73.72 o 6 9 0 12997.45 12780.04 257.29 o 7 9 0 28718.03 33950.92 598.72 o 8 9 0 25289.18 26713.99 564.77 o 9 9 0 9685.81 9679.47 250.23 o 10 9 0 421.20 336.20 101.61 o 11 9 0 736.37 659.02 169.02 o 12 9 0 2651.67 2739.48 198.49 o 13 9 0 2557.66 2573.20 185.95 o 14 9 0 2372.02 2775.67 266.83 o 15 9 0 209.39 275.94 218.11 o 16 9 0 8.26 -163.99 215.97 o 0 10 0 43545.80 42420.57 874.17 o 1 10 0 39310.44 37301.23 493.64 o 2 10 0 6871.60 6540.61 126.82 o 3 10 0 2579.23 2874.02 86.81 o 4 10 0 23595.17 24033.93 396.73 o 5 10 0 24990.49 24275.12 414.70 o 6 10 0 23698.04 24690.19 493.63 o 7 10 0 8583.65 8713.65 210.08 o 8 10 0 2.37 152.48 102.60 o 9 10 0 5477.61 4957.25 201.15 o 10 10 0 8469.01 8840.90 300.35 o 11 10 0 6496.39 6526.75 265.09 o 12 10 0 1690.80 1406.76 156.57 o 13 10 0 622.24 987.97 136.25 o 14 10 0 112.27 160.30 160.90 o 15 10 0 441.15 323.05 152.37 o 16 10 0 678.48 500.97 235.76 o 1 11 0 10302.86 11792.37 184.87 o 2 11 0 32240.43 31789.21 421.57 o 3 11 0 34209.68 35625.83 575.74 o 4 11 0 27640.97 29097.31 532.69 o 5 11 0 7065.74 7695.02 169.36 o 6 11 0 66.18 0.00 69.17 o 7 11 0 5231.78 5047.63 152.13 o 8 11 0 12230.37 12818.79 343.19 o 9 11 0 8454.60 8918.21 290.54 o 10 11 0 2208.57 1940.28 124.91 o 11 11 0 1.07 -85.97 85.97 o 12 11 0 219.77 179.64 118.47 o 13 11 0 735.97 1156.39 194.37 o 14 11 0 594.05 755.83 235.80 o 15 11 0 592.04 422.10 256.78 o 0 12 0 2183.55 2455.04 109.54 o 1 12 0 3419.32 3839.53 79.81 o 2 12 0 4094.57 3798.14 89.75 o 3 12 0 618.46 685.66 69.46 o 4 12 0 473.91 696.61 68.32 o 5 12 0 508.54 243.88 72.18 o 6 12 0 276.53 60.92 72.17 o 7 12 0 781.94 839.66 71.95 o 8 12 0 1862.31 1546.18 125.67 o 9 12 0 4549.69 4047.24 180.22 o 10 12 0 4939.84 5333.48 234.47 o 11 12 0 1683.41 2167.16 187.76 o 12 12 0 203.07 51.12 117.65 o 13 12 0 92.85 204.03 154.03 o 14 12 0 280.75 152.35 203.05 o 1 13 0 235.03 386.07 64.92 o 2 13 0 36.73 69.22 76.49 o 3 13 0 1433.82 1301.06 78.09 o 4 13 0 998.38 1316.41 102.99 o 5 13 0 2922.17 2853.21 104.83 o 6 13 0 3339.70 3209.81 142.10 o 7 13 0 722.44 879.59 70.42 o 8 13 0 49.26 205.59 75.03 o 9 13 0 1279.82 1527.33 83.85 o 10 13 0 903.15 951.16 104.86 o 11 13 0 641.56 503.11 135.79 o 12 13 0 252.42 379.73 193.93 o 13 13 0 54.68 81.62 154.40 o 14 13 0 52.86 93.39 294.57 o 0 14 0 13885.05 13756.03 359.83 o 1 14 0 9057.80 8899.95 200.57 o 2 14 0 1361.31 1056.28 70.96 o 3 14 0 11.28 -29.58 78.09 o 4 14 0 5463.31 4916.19 142.11 o 5 14 0 7252.43 7642.36 216.12 o 6 14 0 3576.29 3452.08 104.60 o 7 14 0 906.36 825.77 83.86 o 8 14 0 59.41 -71.38 71.38 o 9 14 0 36.92 25.57 72.32 o 10 14 0 455.06 388.13 126.74 o 11 14 0 466.64 492.66 91.79 o 12 14 0 182.44 -135.42 143.32 o 13 14 0 6.13 222.72 237.90 o 1 15 0 1646.36 1235.96 118.32 o 2 15 0 3681.78 4540.47 152.97 o 3 15 0 7138.34 7534.30 211.89 o 4 15 0 400.16 38.47 75.05 o 5 15 0 945.09 786.46 74.90 o 6 15 0 4997.98 4703.22 152.21 o 7 15 0 4795.05 5420.32 195.79 o 8 15 0 1228.06 1090.95 124.19 o 9 15 0 114.90 84.81 90.88 o 10 15 0 512.05 531.91 133.85 o 11 15 0 1449.84 1508.20 173.74 o 12 15 0 1748.74 2619.37 347.71 o 0 16 0 13828.83 14378.35 572.33 o 1 16 0 12195.24 12494.38 329.26 o 2 16 0 4646.40 4274.00 149.82 o 3 16 0 1124.69 1319.84 74.71 o 4 16 0 9546.52 9466.06 262.28 o 5 16 0 16732.60 17689.23 549.80 o 6 16 0 8056.35 9142.75 296.54 o 7 16 0 930.50 917.71 82.88 o 8 16 0 201.02 391.26 141.81 o 9 16 0 1399.08 1243.43 148.98 o 10 16 0 1971.66 1804.77 144.86 o 11 16 0 1961.54 2104.17 191.50 o 1 17 0 5011.57 5292.56 200.85 o 2 17 0 17780.61 19319.12 535.88 o 3 17 0 17701.66 19078.80 646.36 o 4 17 0 9793.55 9201.37 329.27 o 5 17 0 206.13 215.12 88.71 o 6 17 0 1601.38 1221.63 90.49 o 7 17 0 4263.38 4301.84 187.31 o 8 17 0 4697.75 4637.91 256.36 o 9 17 0 3088.16 2919.58 193.49 o 10 17 0 1403.88 1207.38 152.66 o 0 18 0 7557.94 7289.56 468.12 o 1 18 0 5313.39 5479.26 283.06 o 2 18 0 1202.79 1132.48 88.04 o 3 18 0 217.49 183.51 88.07 o 4 18 0 5040.01 4575.02 313.14 o 5 18 0 5921.66 5842.71 244.06 o 6 18 0 2986.17 2730.89 193.37 o 7 18 0 539.11 535.60 144.22 o 8 18 0 54.29 73.84 207.37 o 9 18 0 933.67 599.63 319.29 o 1 19 0 2097.58 2019.43 216.49 o 2 19 0 7722.13 7566.72 420.10 o 3 19 0 14355.80 15930.52 893.46 o 4 19 0 9779.97 10267.96 587.73 o 5 19 0 2582.27 2261.79 215.56 o 6 19 0 11.63 199.69 96.73 o 7 19 0 1440.30 1551.32 214.91 o 0 20 0 55.05 200.46 399.73 o 1 20 0 47.92 0.00 132.95 o 2 20 0 46.39 0.00 141.24 o 3 20 0 105.10 28.43 148.05 o 4 20 0 727.53 547.51 162.43 o -18 1 1 56.95 318.59 261.25 o -17 1 1 204.49 -54.09 220.94 o -16 1 1 538.23 352.98 236.63 o -15 1 1 108.12 162.18 90.66 o -14 1 1 18.56 -29.23 187.23 o -13 1 1 1002.10 1286.71 342.26 o -12 1 1 1236.57 1169.40 136.04 o -11 1 1 2529.80 2927.29 211.02 o -10 1 1 116.86 212.53 122.91 o -9 1 1 261.94 267.81 107.95 o -8 1 1 310.05 322.77 124.31 o -7 1 1 2299.67 1641.87 108.01 o -6 1 1 4794.81 3715.46 252.08 o -5 1 1 11035.88 11164.76 325.18 o -4 1 1 4042.31 4615.51 144.10 o -3 1 1 87.95 573.93 124.22 o 2 1 1 1620.96 419.27 210.12 o 3 1 1 37762.17 28824.53 715.20 o 4 1 1 8830.34 9363.57 219.06 o 5 1 1 1.46 0.00 125.00 o 6 1 1 4387.58 3962.09 164.24 o 7 1 1 13553.29 13806.07 323.55 o 8 1 1 8354.19 8482.85 214.58 o 9 1 1 7154.83 7440.03 265.46 o 10 1 1 997.46 873.22 105.84 o 11 1 1 90.27 -69.87 161.15 o 12 1 1 200.95 254.52 100.95 o 13 1 1 3175.68 4532.25 783.91 o 14 1 1 1413.11 1301.73 167.47 o 15 1 1 440.61 150.59 123.84 o 16 1 1 7.76 0.00 198.06 o 17 1 1 22.36 196.03 370.35 o -18 2 1 1022.08 1436.12 339.25 o -17 2 1 544.94 725.85 228.57 o -16 2 1 5.31 -286.56 289.34 o -15 2 1 1373.01 1353.04 196.55 o -14 2 1 5724.58 6568.53 319.17 o -13 2 1 10306.45 11173.11 579.50 o -12 2 1 7864.01 8237.83 465.32 o -11 2 1 2247.64 2065.38 126.69 o -10 2 1 585.31 465.85 94.67 o -9 2 1 1692.95 1863.33 169.93 o -8 2 1 16446.65 14054.53 477.64 o -7 2 1 19702.35 21645.84 470.48 o -6 2 1 24505.54 20133.70 467.16 o -5 2 1 26668.93 25249.04 548.38 o -4 2 1 13806.60 13263.10 322.56 o -3 2 1 1000.03 870.25 95.15 o -2 2 1 4276.66 9672.53 390.79 o 1 2 1 100087.14 66925.20 6877.95 o 2 2 1 61065.31 48510.81 1037.61 o 3 2 1 19301.07 25287.58 565.41 o 4 2 1 2339.11 1739.79 87.90 o 5 2 1 15709.88 12758.76 280.46 o 6 2 1 49180.82 46972.98 841.03 o 7 2 1 51678.25 46407.07 1126.32 o 8 2 1 12869.32 11765.69 282.59 o 9 2 1 32.98 96.47 92.69 o 10 2 1 1625.10 1269.71 158.65 o 11 2 1 2080.26 2317.51 120.96 o 12 2 1 2811.46 3090.44 209.15 o 13 2 1 671.18 1071.14 139.13 o 14 2 1 66.26 93.63 137.26 o 15 2 1 237.06 37.77 153.22 o 16 2 1 268.87 197.55 160.73 o 17 2 1 146.87 489.87 250.38 o -18 3 1 176.06 260.93 306.27 o -17 3 1 252.46 322.07 526.92 o -16 3 1 975.80 1383.90 235.86 o -15 3 1 1888.99 1631.37 192.11 o -14 3 1 519.23 414.67 205.56 o -13 3 1 66.04 180.90 110.68 o -12 3 1 342.99 364.78 119.56 o -11 3 1 287.73 210.06 126.58 o -10 3 1 139.08 211.51 94.59 o -9 3 1 918.85 773.29 115.90 o -8 3 1 1905.62 1998.10 100.43 o -7 3 1 311.28 42.86 95.82 o -6 3 1 2770.73 2275.93 95.89 o -5 3 1 571.81 249.98 87.43 o -4 3 1 4658.02 7127.08 262.63 o -3 3 1 14800.36 18435.92 442.60 o -2 3 1 924.09 278.95 129.28 o -1 3 1 544.68 651.16 121.26 o 0 3 1 23080.64 22020.45 405.73 o 1 3 1 7050.30 11311.59 205.80 o 2 3 1 22373.63 30979.16 587.66 o 3 3 1 3084.31 4049.57 106.82 o 4 3 1 1285.10 808.02 80.90 o 5 3 1 256.30 213.59 95.55 o 6 3 1 8746.15 8648.45 183.70 o 7 3 1 45633.29 45459.00 885.02 o 8 3 1 62819.42 62565.14 1161.52 o 9 3 1 18716.68 18348.19 463.83 o 10 3 1 1801.25 1275.47 85.97 o 11 3 1 3177.67 3064.63 138.94 o 12 3 1 12818.81 13673.34 493.33 o 13 3 1 14738.67 16473.75 709.47 o 14 3 1 8485.86 10526.41 452.04 o 15 3 1 1474.84 1593.49 244.54 o 16 3 1 0.51 -148.25 160.76 o 17 3 1 630.35 710.28 250.27 o -18 4 1 1759.10 1766.32 298.95 o -17 4 1 1779.17 1540.16 228.55 o -16 4 1 51.10 90.97 262.32 o -15 4 1 1976.29 2064.68 202.61 o -14 4 1 7388.23 7694.18 395.79 o -13 4 1 8778.50 9897.13 453.03 o -12 4 1 10246.67 10137.20 555.92 o -11 4 1 3689.22 3638.75 187.88 o -10 4 1 993.77 900.58 131.74 o -9 4 1 10220.80 9869.09 285.04 o -8 4 1 17130.05 17728.13 512.57 o -7 4 1 34744.85 35395.06 699.13 o -6 4 1 58369.44 47724.00 898.91 o -5 4 1 18690.72 20722.05 433.74 o -4 4 1 1526.75 2548.15 86.22 o -3 4 1 429.32 314.50 104.81 o -2 4 1 3379.81 4279.63 110.87 o -1 4 1 40608.23 31072.05 504.12 o 0 4 1 110358.22 117499.90 2144.66 o 1 4 1 44650.01 44762.46 802.01 o 2 4 1 86601.78 77144.70 1431.04 o 3 4 1 14620.81 14944.46 259.30 o 4 4 1 1698.62 1241.94 131.02 o 5 4 1 43742.14 44358.24 742.99 o 6 4 1 55779.78 48694.21 924.14 o 7 4 1 36564.60 34291.46 636.53 o 8 4 1 6695.44 6444.11 182.43 o 9 4 1 227.76 211.54 92.23 o 10 4 1 10516.16 10289.90 479.12 o 11 4 1 12477.35 12864.08 463.88 o 12 4 1 5688.46 7063.70 370.37 o 13 4 1 1177.51 2014.35 167.87 o 14 4 1 447.78 336.65 120.57 o 15 4 1 2110.13 1956.30 296.24 o 16 4 1 2053.01 2524.10 287.66 o 17 4 1 889.67 1578.92 323.24 o -18 5 1 71.88 326.19 226.03 o -17 5 1 62.18 263.95 228.64 o -16 5 1 1832.17 1481.55 222.15 o -15 5 1 3091.36 3501.88 252.10 o -14 5 1 1785.88 1520.30 201.34 o -13 5 1 222.83 477.91 123.57 o -12 5 1 9.79 -41.66 93.16 o -11 5 1 317.62 104.81 121.31 o -10 5 1 1249.24 1479.98 127.06 o -9 5 1 1084.71 1003.20 94.66 o -8 5 1 1011.27 1224.20 94.78 o -7 5 1 2879.79 2028.91 86.67 o -6 5 1 36.70 35.28 86.40 o -5 5 1 687.89 853.78 86.03 o -4 5 1 591.30 1283.96 85.77 o -3 5 1 2783.12 1945.57 99.11 o -2 5 1 195.42 369.71 118.70 o -1 5 1 24.58 42.41 109.71 o 0 5 1 12588.18 9500.37 148.66 o 1 5 1 8710.13 10654.54 172.79 o 2 5 1 9621.71 9679.61 172.92 o 3 5 1 11747.34 14110.80 241.95 o 4 5 1 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