# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' c3pbi4 in P 21/a' _shelx_refln_list_code 4 _shelx_F_calc_maximum 577.86 _exptl_crystal_F_000 1192.00 _reflns_d_resolution_high 0.7838 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x-1/2, -y-1/2, z' _cell_length_a 8.2514 _cell_length_b 16.2906 _cell_length_c 11.5331 _cell_angle_alpha 90.000 _cell_angle_beta 107.659 _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 2680.60 2697.78 103.10 o 4 0 0 13413.02 14431.99 300.91 o 6 0 0 5274.67 5704.63 402.02 o 8 0 0 3875.89 4516.50 356.97 o 10 0 0 2101.83 2397.20 202.16 o 1 1 0 698.39 729.99 30.24 o 2 1 0 1058.78 1258.06 61.37 o 3 1 0 25852.38 25399.77 287.18 o 4 1 0 27257.30 28202.16 294.96 o 5 1 0 9306.88 9073.71 276.94 o 6 1 0 61759.13 64557.76 803.75 o 7 1 0 101.09 -154.40 187.05 o 8 1 0 1992.82 2070.79 108.95 o 9 1 0 224.54 239.22 233.21 o 10 1 0 1009.80 1410.79 209.47 o 0 2 0 141768.69 159372.80 1507.85 o 1 2 0 1177.56 1430.71 95.00 o 2 2 0 19681.45 19776.44 256.05 o 3 2 0 143.05 162.91 75.29 o 4 2 0 388.80 494.13 50.77 o 5 2 0 7414.73 6345.81 367.36 o 6 2 0 18430.59 18842.72 657.29 o 7 2 0 4416.26 4614.18 319.38 o 8 2 0 6762.56 6773.05 541.33 o 9 2 0 412.03 211.00 344.93 o 1 3 0 4051.27 3897.60 185.53 o 2 3 0 141161.70 141641.73 4989.63 o 3 3 0 1140.32 1120.82 68.68 o 4 3 0 9170.10 9312.06 397.98 o 5 3 0 22992.05 24059.04 644.53 o 6 3 0 7737.99 7995.30 462.22 o 7 3 0 3376.00 3561.35 303.13 o 8 3 0 1465.62 1730.75 163.82 o 9 3 0 2.27 -339.53 339.53 o 0 4 0 1126.41 2301.94 211.59 o 1 4 0 150344.94 155197.22 8365.83 o 2 4 0 56888.35 55352.25 1671.55 o 3 4 0 31.63 67.39 80.18 o 4 4 0 11321.80 11290.84 705.53 o 5 4 0 3779.48 4017.36 298.15 o 6 4 0 16387.43 15426.38 614.86 o 7 4 0 836.04 954.37 113.25 o 8 4 0 11383.56 12977.71 723.45 o 9 4 0 132.74 487.81 292.79 o 1 5 0 18027.98 18634.15 1818.92 o 2 5 0 49556.75 49853.52 3086.16 o 3 5 0 9959.15 9956.31 494.20 o 4 5 0 69732.38 70885.61 3167.41 o 5 5 0 8066.67 7383.28 423.60 o 6 5 0 293.58 425.71 199.30 o 7 5 0 8813.17 9146.71 574.44 o 8 5 0 260.55 293.88 334.27 o 9 5 0 898.15 936.22 331.21 o 0 6 0 17706.78 22037.53 837.83 o 1 6 0 5764.65 6270.46 672.93 o 2 6 0 42949.43 42174.78 3436.29 o 3 6 0 421.50 387.14 62.47 o 4 6 0 874.64 1025.78 86.16 o 5 6 0 2030.81 2021.91 169.82 o 6 6 0 142.89 217.88 225.32 o 8 6 0 9547.19 11078.58 696.22 o 9 6 0 10.41 -339.00 339.00 o 1 7 0 4544.00 4087.21 483.36 o 2 7 0 7355.56 6596.93 521.61 o 3 7 0 9263.57 9032.72 349.70 o 4 7 0 78861.66 79486.36 6646.33 o 5 7 0 212.34 66.96 215.24 o 6 7 0 420.27 446.48 255.66 o 7 7 0 1184.11 1204.52 132.42 o 8 7 0 53.30 328.91 363.98 o 9 7 0 10.69 344.31 304.99 o 0 8 0 1055.37 1512.28 143.14 o 1 8 0 44741.77 49725.65 2814.19 o 2 8 0 47173.82 47959.12 6807.94 o 3 8 0 3513.20 3215.38 265.37 o 4 8 0 81.80 4.83 158.15 o 5 8 0 6640.81 7017.23 474.55 o 6 8 0 2146.04 1914.44 142.11 o 7 8 0 33.64 -132.84 285.34 o 8 8 0 6026.12 6530.01 507.81 o 9 8 0 486.84 1145.91 391.71 o 1 9 0 7555.86 7470.10 370.40 o 2 9 0 36134.60 37041.19 4331.54 o 3 9 0 5817.66 6060.06 273.74 o 4 9 0 19740.01 19936.03 1784.35 o 5 9 0 6373.19 6042.91 397.95 o 6 9 0 590.26 449.18 308.32 o 7 9 0 5347.01 4647.67 353.04 o 8 9 0 1612.59 1825.43 192.54 o 9 9 0 45.24 -391.08 443.15 o 0 10 0 7109.14 7990.37 588.57 o 1 10 0 14116.70 16178.26 1585.04 o 2 10 0 24146.44 23899.05 3111.72 o 3 10 0 28.69 -96.20 145.24 o 4 10 0 1217.28 1225.05 148.93 o 5 10 0 827.86 522.12 305.72 o 6 10 0 11993.25 10665.25 709.62 o 7 10 0 573.02 316.80 340.72 o 8 10 0 2813.67 2745.46 227.81 o 1 11 0 2545.05 3533.19 234.56 o 2 11 0 5696.01 5038.27 685.43 o 3 11 0 6373.79 6011.91 412.00 o 4 11 0 6738.91 6918.00 362.26 o 5 11 0 3595.01 3175.50 222.71 o 6 11 0 7622.05 7407.08 499.47 o 7 11 0 33.46 563.24 303.40 o 8 11 0 151.98 594.63 343.81 o 0 12 0 77182.27 89701.91 2411.07 o 1 12 0 0.60 -135.14 697.92 o 2 12 0 2513.84 2340.51 308.34 o 3 12 0 841.59 896.04 193.81 o 4 12 0 2592.66 2590.40 146.20 o 5 12 0 4384.05 3523.98 306.50 o 6 12 0 2055.55 2121.43 185.70 o 7 12 0 94.80 -95.12 362.40 o 8 12 0 1023.85 1288.23 525.29 o 1 13 0 1124.94 993.13 337.02 o 2 13 0 528.76 897.88 490.91 o 3 13 0 629.61 805.45 270.86 o 4 13 0 8168.44 8101.29 1432.18 o 5 13 0 63.14 -238.05 334.76 o 6 13 0 12622.84 10648.48 844.34 o 7 13 0 102.47 -104.15 377.81 o 0 14 0 49940.78 57405.95 2069.57 o 1 14 0 263.26 116.98 311.02 o 2 14 0 534.08 521.09 322.66 o 3 14 0 14.09 -66.43 468.92 o 4 14 0 312.19 447.62 222.74 o 5 14 0 268.72 373.60 416.12 o 6 14 0 1200.03 608.85 485.49 o 7 14 0 631.62 693.67 425.24 o 1 15 0 83.34 -18.41 694.78 o 2 15 0 6855.53 7570.23 394.79 o 3 15 0 1493.26 782.39 311.23 o 4 15 0 2075.32 2015.76 624.15 o 5 15 0 1055.99 655.60 562.02 o 6 15 0 2564.71 2089.89 245.87 o 0 16 0 1328.47 1511.00 700.45 o 1 16 0 601.48 481.32 340.26 o 2 16 0 2526.94 2727.00 198.93 o 3 16 0 58.51 -360.80 360.80 o 4 16 0 2075.45 2110.41 373.51 o 5 16 0 4.83 0.00 400.10 o 6 16 0 2684.33 2660.99 244.28 o 1 17 0 1057.64 981.52 440.82 o 2 17 0 9084.00 12552.17 2189.40 o 3 17 0 169.33 410.20 504.83 o 4 17 0 1087.49 611.94 343.24 o 5 17 0 532.62 1103.96 493.78 o 0 18 0 1223.59 949.74 696.09 o 1 18 0 2537.73 2296.99 260.52 o 2 18 0 1791.16 1747.17 382.48 o 3 18 0 86.93 203.16 303.05 o 4 18 0 92.22 562.67 596.73 o 5 18 0 613.41 -80.79 618.18 o 1 19 0 120.36 -452.60 504.28 o 2 19 0 386.11 474.41 419.97 o 3 19 0 0.60 102.25 362.42 o 4 19 0 3770.63 3609.94 1259.95 o 0 20 0 2331.43 2631.73 941.27 o 1 20 0 238.21 763.12 581.90 o 2 20 0 774.86 1113.78 208.39 o -10 0 1 3974.18 5249.90 443.66 o -8 0 1 8728.23 9045.05 582.79 o -6 0 1 27241.88 28577.38 740.30 o -4 0 1 156979.81 165507.86 4060.82 o -2 0 1 22401.48 24373.12 251.15 o 2 0 1 3141.72 2892.66 131.38 o 4 0 1 7246.69 7422.14 240.68 o 6 0 1 40890.62 42374.44 978.58 o 8 0 1 1343.37 1423.72 152.10 o -10 1 1 4043.61 4771.84 311.32 o -9 1 1 0.02 -194.49 209.82 o -8 1 1 286.32 209.71 252.44 o -7 1 1 1134.57 1097.89 77.33 o -6 1 1 19259.74 19240.42 434.93 o -5 1 1 5148.20 5272.24 202.10 o -4 1 1 18719.32 19488.57 343.98 o -3 1 1 14252.15 14310.10 169.07 o -2 1 1 3223.59 3676.43 79.70 o -1 1 1 2591.60 2606.47 75.82 o 0 1 1 172751.56 161544.98 13050.40 o 1 1 1 7283.83 8264.22 214.20 o 2 1 1 167041.83 162608.61 928.59 o 3 1 1 5798.65 5881.24 218.93 o 4 1 1 8653.14 9054.84 179.31 o 5 1 1 2474.42 2477.20 134.41 o 6 1 1 44.73 137.23 137.26 o 7 1 1 813.99 1022.67 74.13 o 8 1 1 10613.91 10950.67 472.62 o 9 1 1 885.86 734.46 338.39 o -10 2 1 2574.26 3098.23 219.78 o -9 2 1 105.46 564.33 280.04 o -8 2 1 765.98 667.73 119.09 o -7 2 1 333.41 -108.95 245.01 o -6 2 1 3657.81 4061.45 262.30 o -5 2 1 3212.89 3245.12 243.68 o -4 2 1 78798.81 82497.06 3574.60 o -3 2 1 17349.79 17649.23 563.72 o -2 2 1 21168.97 20958.85 254.90 o -1 2 1 43.31 55.02 57.86 o 0 2 1 14684.18 16218.30 1553.04 o 1 2 1 2844.58 2778.55 151.70 o 2 2 1 35129.18 34841.08 373.67 o 3 2 1 44606.22 45081.18 791.52 o 4 2 1 5457.33 5392.97 535.69 o 5 2 1 12943.98 11782.78 498.44 o 6 2 1 18346.88 19094.86 674.13 o 7 2 1 3072.04 3378.20 265.76 o 8 2 1 5495.47 5869.37 424.54 o 9 2 1 2349.99 2815.99 208.06 o -10 3 1 86.26 370.90 327.32 o -9 3 1 1984.49 2346.75 180.89 o -8 3 1 10919.14 11181.17 652.17 o -7 3 1 4429.27 4502.98 341.79 o -6 3 1 38364.30 38809.33 898.06 o -5 3 1 6.23 -142.40 145.06 o -4 3 1 3820.40 3856.79 171.76 o -3 3 1 9208.59 8749.04 314.46 o -2 3 1 11477.61 11268.87 208.72 o -1 3 1 29100.00 31070.20 1352.06 o 0 3 1 30325.50 34983.78 2752.50 o 1 3 1 16476.66 15646.91 363.62 o 2 3 1 101564.70 97291.60 3768.17 o 3 3 1 40757.88 40232.58 482.01 o 4 3 1 14659.08 14967.12 516.76 o 5 3 1 1737.49 1636.17 94.21 o 6 3 1 10474.02 10906.21 568.26 o 7 3 1 5.79 79.17 245.48 o 8 3 1 7007.74 7356.68 479.41 o 9 3 1 1459.87 1668.87 179.22 o -10 4 1 1556.33 1230.13 450.99 o -9 4 1 211.62 0.00 354.45 o -8 4 1 54.75 493.11 264.09 o -7 4 1 4683.75 5452.37 414.90 o -6 4 1 70.48 0.00 206.17 o -5 4 1 216.05 305.59 155.72 o -4 4 1 9097.46 9485.75 414.29 o -3 4 1 80771.13 80802.72 745.29 o -2 4 1 172341.25 176839.75 3275.10 o -1 4 1 73584.74 81113.70 3523.78 o 0 4 1 9059.47 10403.85 749.84 o 1 4 1 2377.13 2337.16 247.58 o 2 4 1 30314.03 28757.91 1322.55 o 3 4 1 2712.22 2764.22 139.49 o 4 4 1 23844.16 24499.78 1354.98 o 5 4 1 8132.88 8208.48 433.77 o 6 4 1 7718.05 7787.53 505.91 o 7 4 1 57.83 166.32 234.86 o 8 4 1 2345.22 2470.92 222.45 o 9 4 1 62.96 484.07 261.43 o -9 5 1 3657.27 3837.18 320.08 o -8 5 1 16074.04 18891.58 799.93 o -7 5 1 1796.89 1915.48 130.89 o -6 5 1 10810.67 11388.83 522.38 o -5 5 1 5111.35 4563.59 343.40 o -4 5 1 4720.25 4689.01 213.96 o -3 5 1 211.65 185.39 189.22 o -2 5 1 46800.35 47758.68 3483.66 o -1 5 1 41692.00 43720.55 4206.78 o 0 5 1 17217.29 20676.27 712.04 o 1 5 1 12575.12 12566.78 919.76 o 2 5 1 9586.25 9269.27 415.33 o 3 5 1 14838.43 14329.77 325.74 o 4 5 1 20046.27 19767.97 822.82 o 5 5 1 14040.75 13659.48 575.47 o 6 5 1 635.65 543.85 231.79 o 7 5 1 1737.00 2027.00 168.12 o 8 5 1 3481.20 4730.30 402.62 o 9 5 1 111.37 883.15 378.87 o -9 6 1 147.17 495.79 266.76 o -8 6 1 1388.28 1458.32 164.87 o -7 6 1 407.81 581.47 239.71 o -6 6 1 5730.50 5488.65 408.98 o -5 6 1 2.91 -146.12 187.03 o -4 6 1 7689.75 7638.35 650.85 o -3 6 1 11269.31 10842.04 827.88 o -2 6 1 82372.85 82242.02 4619.83 o -1 6 1 15822.63 17218.66 2330.58 o 0 6 1 9985.61 11554.27 884.60 o 1 6 1 111.46 94.33 113.48 o 2 6 1 866.83 851.83 163.59 o 3 6 1 218.06 181.57 153.86 o 4 6 1 120678.36 121100.02 10015.87 o 5 6 1 172.35 137.64 224.79 o 6 6 1 8310.16 7616.69 524.18 o 7 6 1 22.35 31.35 277.90 o 8 6 1 973.57 1311.13 160.57 o 9 6 1 34.74 -310.31 403.83 o -9 7 1 382.78 360.87 360.87 o -8 7 1 12427.06 12429.90 788.62 o -7 7 1 0.11 396.38 233.79 o -6 7 1 2159.27 2387.83 156.49 o -5 7 1 3106.09 2887.09 217.41 o -4 7 1 18069.76 17824.88 918.21 o -3 7 1 2238.30 2349.21 128.88 o -2 7 1 35762.18 36036.13 2492.99 o -1 7 1 8346.87 8775.47 932.61 o 0 7 1 74768.38 86648.77 5360.57 o 1 7 1 1040.44 1032.81 333.13 o 2 7 1 1760.45 1649.07 94.44 o 3 7 1 3400.80 3538.10 289.37 o 4 7 1 14116.42 14702.30 719.26 o 5 7 1 252.00 514.99 202.49 o 6 7 1 33.17 320.94 186.51 o 7 7 1 5.98 -67.48 243.36 o 8 7 1 2076.80 2447.98 181.96 o 9 7 1 13.03 46.76 348.03 o -9 8 1 3.92 679.06 287.46 o -8 8 1 287.28 507.00 336.40 o -7 8 1 5801.22 5599.64 396.43 o -6 8 1 2105.69 2026.20 175.10 o -5 8 1 3.80 45.16 195.53 o -4 8 1 6418.57 6282.47 278.58 o -3 8 1 39247.89 37883.65 790.34 o -2 8 1 74992.09 74540.58 5932.43 o -1 8 1 14804.01 16602.31 2623.52 o 0 8 1 1183.93 1327.47 126.74 o 1 8 1 4857.19 5095.66 262.54 o 2 8 1 104.16 150.02 126.21 o 3 8 1 3202.89 3057.83 158.05 o 4 8 1 51695.95 50387.63 4468.67 o 5 8 1 1358.87 1508.62 161.18 o 6 8 1 6004.94 6072.05 408.86 o 7 8 1 736.91 932.98 139.81 o 8 8 1 43.97 600.43 337.41 o 9 8 1 1.04 99.89 352.81 o -9 9 1 1925.08 1962.91 207.46 o -8 9 1 9662.02 9480.73 720.16 o -7 9 1 881.56 1008.05 130.26 o -6 9 1 7867.86 7541.83 541.49 o -5 9 1 2334.87 2542.18 228.40 o -4 9 1 567.76 728.32 79.28 o -3 9 1 290.49 266.02 133.27 o -2 9 1 10358.41 9893.76 1286.11 o -1 9 1 30421.19 35441.66 1007.60 o 0 9 1 9678.10 11788.34 887.81 o 1 9 1 2886.26 3642.44 201.56 o 2 9 1 24326.09 23696.67 3559.37 o 3 9 1 13179.74 12913.83 1268.45 o 4 9 1 14366.79 12989.28 1900.78 o 5 9 1 2050.74 2029.38 152.22 o 6 9 1 7755.51 6352.04 486.81 o 7 9 1 420.47 715.92 292.32 o 8 9 1 1683.93 1605.27 198.93 o -8 10 1 14.89 -41.98 397.98 o -7 10 1 448.33 218.45 388.53 o -6 10 1 201.97 -195.56 299.19 o -5 10 1 796.80 779.98 120.16 o -4 10 1 10314.51 11035.84 659.78 o -3 10 1 11962.07 11475.78 416.18 o -2 10 1 48843.22 47635.93 5474.13 o -1 10 1 2819.74 3476.95 454.10 o 0 10 1 123.76 202.83 223.79 o 1 10 1 674.42 705.46 89.28 o 2 10 1 8298.10 7737.66 1037.56 o 3 10 1 4966.24 4257.48 611.20 o 4 10 1 1300.01 1431.45 292.03 o 5 10 1 4266.81 3616.59 252.69 o 6 10 1 6676.04 6403.20 501.84 o 7 10 1 167.87 518.65 334.25 o 8 10 1 2610.31 2055.32 233.63 o -8 11 1 1886.05 1559.71 201.61 o -7 11 1 936.17 480.63 415.77 o -6 11 1 6399.70 5503.69 394.99 o -5 11 1 4291.61 3986.58 279.88 o -4 11 1 1572.32 1626.87 529.65 o -3 11 1 3377.32 3125.78 177.74 o -2 11 1 203.76 15.88 332.42 o -1 11 1 130.00 224.34 543.37 o 0 11 1 21807.70 24629.46 854.38 o 1 11 1 12947.06 14266.38 2582.65 o 2 11 1 37045.02 34482.65 5209.00 o 3 11 1 6328.55 5713.67 855.13 o 4 11 1 684.68 575.39 170.86 o 5 11 1 546.56 373.69 373.69 o 6 11 1 3581.91 2933.34 205.07 o 7 11 1 1.15 94.58 312.43 o 8 11 1 2105.30 1813.10 228.77 o -8 12 1 1178.81 1236.25 193.55 o -7 12 1 320.76 657.94 142.43 o -6 12 1 4617.36 4389.00 351.27 o -5 12 1 978.65 1171.93 150.48 o -4 12 1 27314.24 26870.36 1038.10 o -3 12 1 11.06 -102.32 191.17 o -2 12 1 263.41 284.52 407.90 o -1 12 1 348.15 187.96 301.41 o 0 12 1 2273.35 2685.27 169.27 o 1 12 1 5464.65 7691.98 1110.45 o 2 12 1 331.68 11.46 915.24 o 3 12 1 6003.25 4929.70 905.90 o 4 12 1 4028.22 3554.18 442.92 o 5 12 1 791.00 698.58 386.51 o 6 12 1 7955.99 7359.72 577.97 o 7 12 1 399.75 103.11 443.78 o -8 13 1 93.56 -272.06 444.76 o -7 13 1 40.82 -243.36 398.52 o -6 13 1 2322.28 2153.14 214.99 o -5 13 1 1415.49 1456.28 213.82 o -4 13 1 6926.44 6035.93 481.52 o -3 13 1 3.76 18.12 200.08 o -2 13 1 135.92 91.17 206.98 o -1 13 1 16.76 -223.58 311.28 o 0 13 1 43917.26 47295.38 2393.58 o 1 13 1 0.81 45.65 276.53 o 2 13 1 12841.19 12122.63 828.24 o 3 13 1 38.34 475.83 168.27 o 4 13 1 1151.17 1089.39 102.37 o 5 13 1 9.97 51.54 362.91 o 6 13 1 122.29 480.90 381.00 o 7 13 1 406.10 340.68 367.25 o -7 14 1 309.13 376.79 399.11 o -6 14 1 2179.87 1290.32 523.58 o -5 14 1 14.56 608.39 277.90 o -4 14 1 14164.69 14863.36 1437.98 o -3 14 1 104.55 338.91 237.26 o -2 14 1 175.06 752.01 245.48 o -1 14 1 1183.74 720.74 850.43 o 0 14 1 5224.02 5180.90 631.78 o 1 14 1 971.37 1362.73 147.43 o 2 14 1 943.61 984.12 278.90 o 3 14 1 3903.14 3571.52 1284.52 o 4 14 1 2929.91 2835.43 732.11 o 5 14 1 1237.22 1555.99 517.95 o 6 14 1 4377.66 3548.47 347.92 o 7 14 1 303.91 432.59 343.84 o -7 15 1 168.24 297.58 408.11 o -6 15 1 4999.25 4406.83 371.50 o -5 15 1 161.24 -56.86 390.05 o -4 15 1 22.53 -235.82 551.54 o -3 15 1 1929.20 2127.40 142.90 o -2 15 1 456.75 821.93 342.11 o -1 15 1 1.89 -327.84 327.84 o 0 15 1 3673.89 3606.72 453.44 o 1 15 1 3113.18 3666.17 662.81 o 2 15 1 12305.97 14292.85 1925.55 o 3 15 1 1079.93 706.21 535.74 o 4 15 1 182.94 130.56 254.01 o 5 15 1 406.40 -486.84 486.84 o 6 15 1 198.42 -193.96 433.10 o -6 16 1 46.29 192.35 510.10 o -5 16 1 14.15 638.68 403.82 o -4 16 1 2527.23 2483.05 482.47 o -3 16 1 1146.66 1283.77 171.58 o -2 16 1 10937.17 12658.49 1298.19 o -1 16 1 368.56 739.34 403.12 o 0 16 1 1493.99 2020.84 181.70 o 1 16 1 192.74 858.84 467.12 o 2 16 1 7287.60 7794.03 1006.95 o 3 16 1 1609.17 1515.65 307.45 o 4 16 1 663.92 680.20 268.94 o 5 16 1 564.88 210.49 403.43 o 6 16 1 1003.32 993.14 470.52 o -5 17 1 479.36 718.06 486.32 o -4 17 1 501.02 306.74 318.46 o -3 17 1 42.00 323.92 636.04 o -2 17 1 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