# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' p21n-numerical in P2(1)/n' _shelx_refln_list_code 4 _shelx_F_calc_maximum 782.54 _exptl_crystal_F_000 1280.00 _reflns_d_resolution_high 0.8299 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 7.8674 _cell_length_b 17.6510 _cell_length_c 13.1465 _cell_angle_alpha 90.000 _cell_angle_beta 90.343 _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 168897.78 159124.92 5815.03 o 4 0 0 18.34 49.71 10.61 o 6 0 0 3952.48 4056.21 247.03 o 8 0 0 596.31 662.74 97.09 o 1 1 0 22520.88 23170.57 637.37 o 2 1 0 76042.47 74648.56 1855.54 o 3 1 0 21925.66 22084.05 549.48 o 4 1 0 66164.90 65816.13 1492.87 o 5 1 0 44074.08 43000.89 974.97 o 6 1 0 8994.20 8673.66 281.24 o 7 1 0 5239.82 4884.98 211.91 o 8 1 0 260.52 279.68 28.62 o 9 1 0 36.30 95.19 22.31 o 0 2 0 13801.53 11188.00 1523.28 o 1 2 0 4894.86 5114.82 199.71 o 2 2 0 46563.34 47648.91 1069.08 o 3 2 0 63251.93 60462.37 1657.53 o 4 2 0 44600.22 44560.35 1012.91 o 5 2 0 18944.86 18591.37 466.58 o 6 2 0 11.40 97.17 21.99 o 7 2 0 1.23 39.28 14.16 o 8 2 0 7682.03 7521.25 288.67 o 9 2 0 3005.41 2738.60 117.81 o 1 3 0 4.63 122.12 21.68 o 2 3 0 6605.84 6811.48 179.02 o 3 3 0 25.34 146.74 23.40 o 4 3 0 97.80 122.56 7.80 o 5 3 0 18792.37 17820.98 408.92 o 6 3 0 81.22 109.02 15.68 o 7 3 0 57805.42 53648.36 2273.73 o 8 3 0 0.76 1.11 13.90 o 9 3 0 27954.77 26800.30 1189.51 o 0 4 0 20789.03 18734.17 1064.73 o 1 4 0 25611.13 25377.69 1091.65 o 2 4 0 47100.14 47346.41 1647.33 o 3 4 0 37281.79 37311.32 902.96 o 4 4 0 28141.62 27516.75 585.09 o 5 4 0 28746.10 28402.55 604.20 o 6 4 0 25.59 213.48 67.74 o 7 4 0 4009.30 4128.88 168.90 o 8 4 0 8773.33 8156.93 298.86 o 9 4 0 1527.12 1449.81 86.47 o 1 5 0 47634.49 45861.41 1709.21 o 2 5 0 28090.47 28035.22 1158.50 o 3 5 0 5362.55 5464.16 204.01 o 4 5 0 42613.66 42423.63 1049.17 o 5 5 0 26849.47 26138.88 570.05 o 6 5 0 21315.19 20425.06 613.06 o 7 5 0 3652.56 3681.61 119.24 o 8 5 0 940.32 875.77 41.50 o 9 5 0 753.52 726.55 66.19 o 0 6 0 419149.25 285175.59 21158.67 o 1 6 0 650.30 729.35 34.78 o 2 6 0 120926.90 112681.66 4333.28 o 3 6 0 4063.93 4541.89 195.04 o 4 6 0 1321.04 1432.11 33.12 o 5 6 0 27.23 55.93 9.75 o 6 6 0 5080.75 5031.80 176.36 o 7 6 0 504.83 502.15 44.07 o 8 6 0 294.55 298.71 32.00 o 9 6 0 319.59 363.76 35.65 o 1 7 0 26309.75 24993.80 670.94 o 2 7 0 74681.74 72523.74 2902.19 o 3 7 0 18519.46 19147.88 681.86 o 4 7 0 33655.74 32452.86 760.27 o 5 7 0 35592.06 33846.88 878.86 o 6 7 0 608.43 655.74 27.91 o 7 7 0 3616.75 3301.52 187.20 o 8 7 0 802.12 859.33 56.64 o 0 8 0 6431.97 6587.44 408.72 o 1 8 0 17393.36 16119.95 665.45 o 2 8 0 12377.10 12033.72 454.72 o 3 8 0 63498.56 61590.79 2290.98 o 4 8 0 17744.41 17662.88 433.75 o 5 8 0 12958.74 12185.93 317.49 o 6 8 0 298.24 300.75 22.39 o 7 8 0 300.23 360.46 25.80 o 8 8 0 3959.95 3827.28 222.84 o 1 9 0 4427.77 4206.04 104.16 o 2 9 0 7419.06 7141.99 224.83 o 3 9 0 184.10 232.87 24.52 o 4 9 0 91.58 113.98 10.76 o 5 9 0 6881.79 6537.07 182.26 o 6 9 0 3485.27 3445.85 223.75 o 7 9 0 48974.89 45729.39 2870.54 o 8 9 0 716.49 753.99 69.76 o 0 10 0 12001.21 11355.39 671.60 o 1 10 0 1443.94 1326.02 48.86 o 2 10 0 12685.76 12218.02 541.61 o 3 10 0 14875.51 14898.24 670.79 o 4 10 0 6704.53 6661.37 295.91 o 5 10 0 24933.20 24308.31 910.52 o 6 10 0 62.67 88.32 20.11 o 7 10 0 6410.49 6177.68 398.88 o 8 10 0 1804.48 1768.60 142.86 o 1 11 0 13632.68 13050.95 394.85 o 2 11 0 2653.65 2640.16 112.71 o 3 11 0 3893.47 4007.48 191.35 o 4 11 0 19125.85 18576.92 784.66 o 5 11 0 8073.02 7627.96 335.71 o 6 11 0 7081.55 6831.37 435.91 o 7 11 0 2033.65 2120.77 149.04 o 8 11 0 542.51 620.68 57.48 o 0 12 0 133937.31 116606.94 3062.24 o 1 12 0 1808.03 1671.53 35.22 o 2 12 0 59466.73 57979.89 2232.46 o 3 12 0 2673.72 2697.80 89.65 o 4 12 0 8.30 40.64 9.87 o 5 12 0 1288.69 1237.27 69.64 o 6 12 0 1655.15 1591.95 84.56 o 7 12 0 178.79 147.34 22.81 o 1 13 0 11124.69 10159.43 172.29 o 2 13 0 41800.12 39598.19 1413.52 o 3 13 0 6005.36 5900.06 263.47 o 4 13 0 16094.05 15934.53 678.40 o 5 13 0 14320.67 13870.63 534.35 o 6 13 0 257.81 288.55 27.24 o 7 13 0 2977.13 2886.63 200.54 o 0 14 0 10999.57 9762.18 121.27 o 1 14 0 24281.45 21942.55 350.95 o 2 14 0 12456.93 11908.79 323.65 o 3 14 0 34497.71 32926.84 1174.55 o 4 14 0 8355.75 8350.46 354.98 o 5 14 0 3291.52 3433.90 175.47 o 6 14 0 17.43 43.58 18.04 o 7 14 0 1314.85 1244.84 80.19 o 1 15 0 631.12 622.20 25.05 o 2 15 0 3948.29 3770.87 102.62 o 3 15 0 0.78 59.36 27.84 o 4 15 0 288.54 302.87 25.01 o 5 15 0 10425.55 10019.97 292.19 o 6 15 0 5053.17 5083.32 485.24 o 0 16 0 5457.64 5115.15 112.11 o 1 16 0 7.46 56.14 12.51 o 2 16 0 4398.27 4223.45 125.60 o 3 16 0 1592.27 1667.08 71.97 o 4 16 0 622.40 639.71 42.33 o 5 16 0 12500.32 11893.05 599.19 o 6 16 0 701.31 693.04 42.91 o 1 17 0 737.44 693.74 39.88 o 2 17 0 1038.04 1017.92 34.69 o 3 17 0 529.03 589.17 37.70 o 4 17 0 5763.36 5765.78 156.79 o 5 17 0 2247.92 2139.54 62.53 o 0 18 0 46460.23 45805.73 483.86 o 1 18 0 2218.15 2063.70 46.85 o 2 18 0 17486.27 17234.53 310.57 o 3 18 0 1059.44 1050.09 44.05 o 4 18 0 560.47 642.35 33.33 o 5 18 0 411.97 482.34 38.74 o 1 19 0 1078.53 1146.05 37.92 o 2 19 0 15095.47 15059.28 386.12 o 3 19 0 723.47 801.22 41.24 o 4 19 0 7084.06 7089.55 164.60 o 0 20 0 4404.53 4290.86 122.57 o 1 20 0 7233.80 7034.25 109.79 o 2 20 0 3508.20 3580.11 143.94 o 3 20 0 14531.88 14197.98 499.65 o 1 21 0 1230.93 1088.85 42.19 o -9 0 1 3195.74 3051.73 126.16 o -7 0 1 9682.65 9618.90 584.86 o -5 0 1 21766.45 20697.96 641.18 o -3 0 1 97089.75 95826.07 2633.02 o -1 0 1 553.93 903.11 114.10 o 1 0 1 23675.60 23586.68 1590.04 o 3 0 1 3831.85 3414.20 52.78 o 5 0 1 10378.31 10192.09 478.62 o 7 0 1 6621.13 6727.18 620.39 o 9 0 1 2383.29 2319.83 219.41 o -9 1 1 3844.34 3690.22 142.20 o -8 1 1 88.14 109.42 17.88 o -7 1 1 166.86 186.14 16.80 o -6 1 1 502.49 538.02 35.96 o -5 1 1 15925.36 15757.14 481.95 o -4 1 1 14727.54 15060.66 231.52 o -3 1 1 82810.84 80667.59 1673.07 o -2 1 1 25295.05 26775.33 511.49 o -1 1 1 45756.23 45183.48 808.99 o 0 1 1 9260.13 9214.40 352.68 o 1 1 1 41631.63 40033.00 2638.82 o 2 1 1 89623.77 86733.84 3309.43 o 3 1 1 2438.12 2390.19 73.49 o 4 1 1 623.17 669.87 23.73 o 5 1 1 5976.23 6039.47 183.08 o 6 1 1 6036.23 5673.86 229.09 o 7 1 1 5724.59 5743.58 212.03 o 8 1 1 799.85 753.77 39.19 o 9 1 1 1168.72 1118.63 62.71 o -9 2 1 8.69 87.13 43.68 o -8 2 1 24817.87 23879.05 1022.71 o -7 2 1 23694.91 22365.96 810.35 o -6 2 1 16614.69 16651.57 622.52 o -5 2 1 31438.68 30732.54 767.96 o -4 2 1 130.79 202.60 11.40 o -3 2 1 317.90 370.63 12.08 o -2 2 1 2702.53 2564.97 75.36 o -1 2 1 8441.06 8874.51 301.27 o 0 2 1 830.45 853.21 30.03 o 1 2 1 16902.88 17144.67 750.69 o 2 2 1 8896.34 8833.16 279.59 o 3 2 1 12654.29 12510.87 349.06 o 4 2 1 27813.67 27867.31 756.13 o 5 2 1 1955.82 1830.62 61.59 o 6 2 1 1784.99 1799.57 61.00 o 7 2 1 4973.55 4754.45 202.82 o 8 2 1 90.45 125.06 29.45 o 9 2 1 31.02 24.69 20.20 o -9 3 1 206.91 195.75 37.51 o -8 3 1 2692.90 2834.92 107.52 o -7 3 1 128.28 165.65 18.81 o -6 3 1 63054.97 60638.94 2089.66 o -5 3 1 89.70 209.34 25.27 o -4 3 1 13579.35 14022.31 245.00 o -3 3 1 447.19 535.83 13.99 o -2 3 1 49313.88 49236.71 1184.66 o -1 3 1 2388.84 2525.15 97.34 o 0 3 1 34922.09 30608.15 768.03 o 1 3 1 2241.76 2229.02 103.43 o 2 3 1 506.53 638.17 16.64 o 3 3 1 349.12 344.76 13.58 o 4 3 1 3836.50 3985.60 113.24 o 5 3 1 1773.90 1758.32 55.75 o 6 3 1 16564.32 16616.89 747.50 o 7 3 1 255.41 266.37 26.79 o 8 3 1 8756.23 8580.27 519.07 o 9 3 1 589.03 600.27 39.91 o -9 4 1 6.28 11.09 18.19 o -8 4 1 32463.86 31415.32 1479.80 o -7 4 1 17677.82 16917.71 575.96 o -6 4 1 9737.16 9643.02 312.90 o -5 4 1 23760.55 23348.63 559.70 o -4 4 1 973.14 1037.70 26.03 o -3 4 1 5868.35 5853.30 130.79 o -2 4 1 3331.85 3354.90 148.56 o -1 4 1 28331.98 28466.35 1274.54 o 0 4 1 15987.62 14531.17 256.24 o 1 4 1 1103.18 1235.33 23.32 o 2 4 1 16967.96 16980.53 645.26 o 3 4 1 13149.31 13183.12 407.78 o 4 4 1 4349.29 4246.90 126.43 o 5 4 1 689.70 769.10 22.08 o 6 4 1 4099.09 3987.90 151.40 o 7 4 1 2636.13 2497.87 125.27 o 8 4 1 1781.37 1886.01 92.95 o 9 4 1 402.73 447.24 60.17 o -9 5 1 7919.83 7768.49 372.79 o -8 5 1 102.92 121.51 19.14 o -7 5 1 16.84 163.16 71.77 o -6 5 1 402.50 372.44 19.03 o -5 5 1 28539.18 28115.63 620.11 o -4 5 1 4407.36 4481.11 120.23 o -3 5 1 92936.06 88205.06 2608.84 o -2 5 1 16880.01 17412.44 658.37 o -1 5 1 57341.01 55575.95 2054.15 o 0 5 1 8532.52 7505.65 237.02 o 1 5 1 13069.29 13260.17 361.48 o 2 5 1 61528.29 60578.60 2307.14 o 3 5 1 9461.96 9688.71 271.13 o 4 5 1 2973.79 2875.65 69.63 o 5 5 1 10319.79 10173.75 287.21 o 6 5 1 3494.11 3478.83 199.67 o 7 5 1 5263.61 4868.32 288.59 o 8 5 1 597.44 735.30 82.42 o 9 5 1 1020.58 893.53 50.83 o -9 6 1 3181.63 2974.15 117.50 o -8 6 1 1026.69 1005.84 48.03 o -7 6 1 5997.91 5687.82 278.17 o -6 6 1 196.84 269.97 22.47 o -5 6 1 32242.79 31556.47 668.43 o -4 6 1 6617.24 6536.70 139.57 o -3 6 1 45286.41 45071.63 1577.96 o -2 6 1 186.56 250.56 25.59 o -1 6 1 5446.82 5745.93 189.29 o 0 6 1 10521.06 9248.93 251.22 o 1 6 1 22161.61 20774.27 563.60 o 2 6 1 367.36 547.65 22.96 o 3 6 1 9960.12 10356.25 334.73 o 4 6 1 1181.94 1285.18 38.14 o 5 6 1 12302.92 11573.65 267.04 o 6 6 1 402.21 352.45 23.04 o 7 6 1 1449.74 1606.93 120.10 o 8 6 1 296.95 312.79 25.71 o 9 6 1 2542.59 2444.45 112.80 o -8 7 1 166.74 203.75 24.00 o -7 7 1 93.48 146.72 30.31 o -6 7 1 47.36 58.03 10.77 o -5 7 1 4400.98 4346.36 171.88 o -4 7 1 7595.26 7584.49 174.37 o -3 7 1 49721.68 49037.36 1835.51 o -2 7 1 5539.91 5840.02 296.00 o -1 7 1 95162.94 86681.18 2915.59 o 0 7 1 7889.84 6630.40 174.41 o 1 7 1 59493.45 55038.19 1581.38 o 2 7 1 34653.31 34407.63 1277.58 o 3 7 1 10145.78 10308.51 412.05 o 4 7 1 2.86 55.70 11.87 o 5 7 1 2710.73 2639.72 87.39 o 6 7 1 5637.29 5231.36 274.43 o 7 7 1 9455.55 8890.06 467.63 o 8 7 1 118.02 197.63 31.86 o -8 8 1 11404.05 10887.51 674.94 o -7 8 1 13293.07 12453.26 601.05 o -6 8 1 9593.83 9518.27 296.00 o -5 8 1 22474.16 21924.23 524.15 o -4 8 1 1769.13 1729.62 51.14 o -3 8 1 41.46 107.96 13.00 o -2 8 1 824.74 695.67 31.63 o -1 8 1 666.52 707.50 34.28 o 0 8 1 953.63 922.21 38.30 o 1 8 1 18196.78 17619.87 570.78 o 2 8 1 18644.99 17727.00 649.33 o 3 8 1 3078.39 2969.88 119.34 o 4 8 1 38343.17 37142.27 982.42 o 5 8 1 3610.40 3517.20 119.65 o 6 8 1 2333.40 2202.22 114.98 o 7 8 1 5095.05 4886.82 191.36 o 8 8 1 206.87 216.72 26.43 o -8 9 1 3707.17 3813.23 201.21 o -7 9 1 158.79 216.12 25.43 o -6 9 1 24887.21 23989.34 1539.70 o -5 9 1 102.97 112.29 13.16 o -4 9 1 5931.16 5913.48 196.00 o -3 9 1 636.62 745.88 24.37 o -2 9 1 20118.05 19779.01 632.71 o -1 9 1 5314.85 5249.53 159.38 o 0 9 1 29438.78 27229.94 724.90 o 1 9 1 245.40 355.73 21.33 o 2 9 1 482.39 481.21 25.14 o 3 9 1 7730.77 7598.53 284.19 o 4 9 1 1835.76 2040.99 72.65 o 5 9 1 7775.44 7481.50 247.13 o 6 9 1 8191.93 8010.23 528.40 o 7 9 1 773.61 840.57 74.20 o 8 9 1 3073.31 3043.01 178.62 o -8 10 1 22306.71 21908.78 1448.66 o -7 10 1 13906.37 13481.84 1011.99 o -6 10 1 7513.99 7341.51 547.25 o -5 10 1 20777.22 20443.57 664.18 o -4 10 1 5271.26 5271.77 207.64 o -3 10 1 823.28 976.74 72.00 o -2 10 1 656.37 698.51 36.64 o -1 10 1 12821.79 12198.64 411.06 o 0 10 1 12474.92 11585.92 322.91 o 1 10 1 747.77 818.13 24.59 o 2 10 1 8882.19 8768.44 303.69 o 3 10 1 4979.00 5019.97 191.08 o 4 10 1 961.19 1092.61 46.51 o 5 10 1 59.53 89.12 12.85 o 6 10 1 1242.61 1270.96 92.63 o 7 10 1 339.07 371.36 32.08 o 8 10 1 7220.71 6781.01 436.41 o -8 11 1 1.80 36.17 18.80 o -7 11 1 1677.51 1669.96 112.27 o -6 11 1 78.43 104.44 19.41 o -5 11 1 25500.54 24957.00 711.21 o -4 11 1 3142.86 3242.62 154.82 o -3 11 1 64282.65 61852.28 2799.97 o -2 11 1 7686.60 8050.21 260.36 o -1 11 1 12561.56 12385.83 337.81 o 0 11 1 3702.92 3692.73 117.40 o 1 11 1 3004.21 3006.66 58.46 o 2 11 1 16539.17 15757.38 496.07 o 3 11 1 7826.53 8007.21 305.52 o 4 11 1 7199.52 7132.70 297.89 o 5 11 1 9036.43 8544.71 309.91 o 6 11 1 143.15 171.65 25.81 o 7 11 1 2711.62 2621.86 176.20 o 8 11 1 1111.77 984.71 47.22 o -7 12 1 7157.25 6738.63 394.45 o -6 12 1 1570.09 1624.17 107.84 o -5 12 1 20177.86 20089.79 647.97 o -4 12 1 6696.60 6653.74 244.61 o -3 12 1 23624.96 23677.22 878.95 o -2 12 1 37.02 91.60 11.80 o -1 12 1 4699.81 4874.08 128.76 o 0 12 1 15353.26 13769.81 204.99 o 1 12 1 5562.16 5151.32 138.85 o 2 12 1 3145.87 2984.67 141.46 o 3 12 1 1800.55 1808.22 60.22 o 4 12 1 1791.83 1834.73 82.82 o 5 12 1 5321.29 5171.74 210.07 o 6 12 1 257.36 247.87 25.55 o 7 12 1 1075.58 1115.88 49.25 o -7 13 1 4.31 25.44 18.10 o -6 13 1 57.37 101.25 25.65 o -5 13 1 12.39 62.61 12.68 o -4 13 1 548.66 579.82 27.16 o -3 13 1 11599.77 11075.88 488.95 o -2 13 1 49.55 107.75 26.74 o -1 13 1 55427.25 50739.47 1097.45 o 0 13 1 10856.11 10064.65 124.70 o 1 13 1 26619.62 24108.13 283.99 o 2 13 1 9544.97 9371.43 355.95 o 3 13 1 1077.54 1189.50 49.55 o 4 13 1 102.61 148.61 14.15 o 5 13 1 396.98 401.25 24.53 o 6 13 1 2584.80 2579.02 137.45 o 7 13 1 5810.62 5579.87 260.06 o -7 14 1 3603.75 3375.53 234.83 o -6 14 1 2989.70 2921.65 189.90 o -5 14 1 8997.72 8484.91 319.59 o -4 14 1 1922.14 1977.49 91.91 o -3 14 1 488.55 524.61 40.75 o -2 14 1 2878.31 2795.15 113.74 o -1 14 1 212.74 309.90 37.94 o 0 14 1 1238.85 1169.09 31.74 o 1 14 1 4311.40 4000.49 99.60 o 2 14 1 8826.75 8491.07 223.27 o 3 14 1 517.39 575.71 40.28 o 4 14 1 22583.29 21198.43 787.94 o 5 14 1 1374.49 1406.47 61.11 o 6 14 1 2696.97 2706.42 271.50 o 7 14 1 1751.04 1625.33 124.31 o -6 15 1 10135.47 10369.48 826.68 o -5 15 1 727.27 765.56 50.35 o -4 15 1 3040.24 3029.25 146.41 o -3 15 1 101.29 120.50 21.32 o -2 15 1 9422.69 9088.68 315.31 o -1 15 1 2934.45 2665.08 77.68 o 0 15 1 5328.09 5062.46 59.72 o 1 15 1 868.83 835.70 28.62 o 2 15 1 6135.25 5735.20 114.68 o 3 15 1 10321.67 9642.05 353.74 o 4 15 1 1395.85 1291.36 64.17 o 5 15 1 3083.00 2914.73 117.40 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