# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' 321 in Cc' _shelx_refln_list_code 4 _shelx_F_calc_maximum 408.12 _exptl_crystal_F_000 1248.00 _reflns_d_resolution_high 0.8346 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' _cell_length_a 23.2110 _cell_length_b 12.4312 _cell_length_c 8.1329 _cell_angle_alpha 90.000 _cell_angle_beta 107.902 _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 2 -9 26.22 58.22 56.15 o 6 2 -9 86.97 54.55 52.15 o 3 3 -9 70.94 73.74 58.38 o 5 3 -9 70.50 99.81 63.50 o 7 3 -9 446.77 554.57 105.57 o 9 3 -9 40.15 37.75 51.03 o 11 3 -9 99.83 38.23 52.31 o 2 4 -9 4.98 -13.76 48.47 o 4 4 -9 72.37 77.42 61.74 o 6 4 -9 233.75 131.33 65.58 o 8 4 -9 42.54 -48.15 46.39 o 10 4 -9 405.35 405.01 101.89 o 12 4 -9 432.13 411.73 101.41 o 3 5 -9 243.83 168.76 73.74 o 5 5 -9 259.22 363.90 92.62 o 7 5 -9 199.78 225.22 82.54 o 9 5 -9 47.43 10.88 54.71 o 11 5 -9 209.08 198.03 78.54 o 1 1 -8 8768.21 9599.23 378.94 o 3 1 -8 6014.51 6546.28 297.36 o 5 1 -8 15374.63 16711.12 577.45 o 0 2 -8 8381.50 8763.29 368.70 o 2 2 -8 11821.85 12618.28 467.24 o 4 2 -8 10692.55 10965.43 433.65 o 6 2 -8 14144.59 15276.62 541.94 o 8 2 -8 11320.95 12487.91 472.84 o 10 2 -8 12155.26 12733.13 491.87 o 1 3 -8 6850.14 7394.53 332.55 o 3 3 -8 15071.87 15159.37 543.22 o 5 3 -8 7478.50 7585.84 340.39 o 7 3 -8 13457.64 14256.73 525.46 o 9 3 -8 8195.64 8613.57 376.06 o 11 3 -8 12952.10 13209.16 506.75 o 13 3 -8 8198.33 8720.74 389.66 o 0 4 -8 12922.31 13063.60 494.91 o 2 4 -8 10798.03 11598.22 454.44 o 4 4 -8 13061.89 14273.68 528.50 o 6 4 -8 6362.33 6693.92 319.44 o 8 4 -8 8517.52 9098.56 393.34 o 10 4 -8 9473.70 9509.01 408.37 o 12 4 -8 9327.19 9752.95 419.57 o 14 4 -8 10540.33 9924.75 430.45 o 20 4 -8 6540.23 6772.30 369.82 o -1 5 -8 6772.16 7184.03 333.35 o 1 5 -8 6113.80 5955.23 299.76 o 3 5 -8 5065.35 5510.71 284.88 o 5 5 -8 4763.93 4885.27 269.69 o 7 5 -8 2499.09 2379.53 186.19 o 9 5 -8 8132.38 8684.43 385.98 o 11 5 -8 7606.11 8175.13 372.06 o 13 5 -8 8567.60 8655.00 398.93 o 15 5 -8 8470.62 8778.65 406.45 o 17 5 -8 5451.70 5894.77 324.07 o 19 5 -8 5336.77 5425.29 326.63 o -2 6 -8 5276.66 5801.51 304.56 o 0 6 -8 11399.98 12170.71 483.23 o 2 6 -8 6925.31 7128.84 342.15 o 4 6 -8 9756.79 9779.50 422.61 o 6 6 -8 5665.39 5668.11 299.92 o 8 6 -8 6544.28 6344.89 323.43 o 10 6 -8 7963.02 8435.86 387.10 o 12 6 -8 8907.55 9130.39 406.93 o 14 6 -8 8108.72 8306.77 394.62 o 16 6 -8 5818.60 6242.83 236.03 o -1 7 -8 6593.01 7579.28 365.66 o 1 7 -8 6288.85 6731.83 339.43 o 3 7 -8 4035.33 4116.20 255.29 o 5 7 -8 5678.66 5950.59 316.08 o 7 7 -8 5592.28 6118.23 322.79 o 9 7 -8 7365.02 7332.15 359.75 o 11 7 -8 8536.23 8572.62 402.45 o 13 7 -8 9114.10 8958.12 413.33 o 15 7 -8 6760.09 7032.37 456.60 o 2 8 -8 6208.80 6319.77 344.87 o 4 8 -8 6569.62 6784.61 352.07 o 6 8 -8 5838.59 6017.61 327.11 o 8 8 -8 6749.61 7152.84 363.90 o 10 8 -8 5383.81 5906.44 323.75 o 12 8 -8 5262.52 4878.07 292.56 o -1 1 -7 1870.47 1872.31 131.97 o 1 1 -7 786.85 895.12 97.09 o 3 1 -7 1097.76 1143.86 108.45 o 5 1 -7 1112.12 1104.51 109.25 o 7 1 -7 859.49 956.55 103.65 o 21 1 -7 42.43 18.40 42.55 o 23 1 -7 75.96 9.12 50.71 o -2 2 -7 1280.06 990.46 102.85 o 0 2 -7 628.87 528.66 80.46 o 2 2 -7 275.29 340.39 68.14 o 4 2 -7 1650.62 1846.39 137.88 o 6 2 -7 379.43 259.29 61.90 o 8 2 -7 22.33 -5.60 30.71 o 10 2 -7 2317.13 2444.00 166.52 o 18 2 -7 298.46 223.46 72.78 o 20 2 -7 56.91 32.31 47.19 o 22 2 -7 265.03 232.90 84.62 o 24 2 -7 433.52 431.25 107.81 o -3 3 -7 277.42 349.99 72.14 o -1 3 -7 2179.64 2050.98 148.28 o 1 3 -7 982.91 1063.24 107.81 o 3 3 -7 57.57 4.96 33.91 o 5 3 -7 805.76 1071.88 112.93 o 7 3 -7 325.12 366.14 76.62 o 9 3 -7 1134.13 1143.86 119.81 o 11 3 -7 329.35 247.13 65.26 o 13 3 -7 307.39 313.36 76.78 o 15 3 -7 560.53 453.64 92.94 o 17 3 -7 221.99 198.19 72.94 o 19 3 -7 369.64 436.37 97.25 o 21 3 -7 140.70 190.51 77.58 o 23 3 -7 300.40 152.12 69.58 o -4 4 -7 199.05 317.52 70.86 o -2 4 -7 2313.21 2351.38 161.56 o 0 4 -7 2294.03 2416.80 162.52 o 2 4 -7 637.72 551.37 88.94 o 4 4 -7 163.40 119.17 49.75 o 6 4 -7 206.58 105.09 48.47 o 8 4 -7 126.26 150.20 58.54 o 10 4 -7 583.61 576.97 94.38 o 12 4 -7 812.05 798.03 107.49 o 14 4 -7 49.01 6.40 26.06 o 16 4 -7 165.01 67.52 34.53 o 18 4 -7 812.89 873.85 128.61 o 20 4 -7 446.10 498.91 107.81 o 22 4 -7 155.69 77.42 60.94 o -3 5 -7 563.35 516.66 88.62 o -1 5 -7 111.57 78.86 45.75 o 1 5 -7 1146.34 1130.90 119.65 o 3 5 -7 1107.21 1006.29 113.09 o 5 5 -7 379.48 206.03 63.82 o 7 5 -7 88.94 109.73 49.59 o 9 5 -7 1031.27 1010.29 119.33 o 11 5 -7 87.88 120.29 57.10 o 13 5 -7 57.18 44.72 27.88 o 15 5 -7 864.46 751.20 79.35 o 17 5 -7 128.01 94.48 39.66 o 19 5 -7 756.39 887.45 136.60 o 21 5 -7 370.30 290.96 90.86 o -4 6 -7 18.17 18.72 46.23 o -2 6 -7 63.20 36.79 46.87 o 0 6 -7 73.31 62.86 44.15 o 2 6 -7 751.33 781.55 106.05 o 4 6 -7 743.63 652.31 101.57 o 6 6 -7 139.39 49.75 46.71 o 8 6 -7 301.81 190.99 64.46 o 10 6 -7 140.44 101.09 52.79 o 12 6 -7 40.32 8.08 27.74 o 14 6 -7 279.40 291.99 56.00 o 16 6 -7 304.59 268.87 57.19 o 18 6 -7 19.67 28.07 33.25 o 20 6 -7 900.79 1098.43 154.20 o -5 7 -7 154.82 49.59 55.51 o -3 7 -7 70.78 62.54 53.43 o -1 7 -7 99.09 105.89 59.18 o 1 7 -7 54.17 27.67 44.31 o 3 7 -7 383.15 532.34 95.97 o 5 7 -7 297.10 194.83 64.78 o 7 7 -7 233.42 96.77 54.55 o 9 7 -7 359.44 294.80 82.70 o 11 7 -7 24.37 15.98 26.68 o 13 7 -7 840.06 879.43 84.67 o 15 7 -7 932.17 818.47 85.49 o 17 7 -7 1232.95 1281.49 105.87 o 19 7 -7 147.94 114.25 47.75 o -4 8 -7 158.09 233.06 80.94 o -2 8 -7 43.69 58.70 58.86 o 0 8 -7 132.45 113.73 64.46 o 2 8 -7 775.86 652.15 113.25 o 4 8 -7 1230.70 1413.07 149.24 o 6 8 -7 801.17 797.07 118.21 o 8 8 -7 211.44 169.72 59.02 o 10 8 -7 273.95 388.54 92.94 o 12 8 -7 196.80 221.70 77.10 o 14 8 -7 936.24 895.11 88.54 o 16 8 -7 1160.75 1361.22 158.12 o -1 9 -7 96.76 56.63 56.15 o 1 9 -7 154.31 21.27 48.15 o 3 9 -7 532.79 450.76 101.09 o 5 9 -7 1138.71 1038.13 136.12 o 7 9 -7 755.41 618.40 114.69 o 9 9 -7 258.13 258.17 81.58 o 11 9 -7 391.92 315.28 88.30 o 13 9 -7 444.87 318.16 87.82 o 15 9 -7 518.46 446.08 79.90 o 2 10 -7 498.51 502.11 113.57 o 4 10 -7 795.77 630.23 120.29 o 6 10 -7 899.53 826.34 128.29 o 8 10 -7 503.87 567.53 112.13 o 10 10 -7 217.84 140.44 72.94 o -2 0 -6 22260.23 22868.38 664.62 o 0 0 -6 8122.03 8008.45 292.72 o 2 0 -6 19342.60 19176.71 584.65 o 4 0 -6 9845.98 9791.02 348.23 o 18 0 -6 3914.71 3443.73 218.18 o 20 0 -6 9102.22 8673.39 393.98 o 22 0 -6 6414.20 6359.28 327.91 o 24 0 -6 8328.17 8379.23 398.93 o 26 0 -6 7229.29 7310.55 384.86 o -3 1 -6 22748.74 23182.21 685.90 o -1 1 -6 14813.63 15276.77 487.39 o 1 1 -6 19818.74 20781.41 632.63 o 3 1 -6 20181.19 20649.76 640.79 o 5 1 -6 15450.93 14848.25 500.83 o 7 1 -6 15565.20 15184.16 508.51 o 9 1 -6 14722.48 14833.21 499.07 o 15 1 -6 28339.50 28942.46 890.81 o 17 1 -6 20896.19 20215.79 682.22 o 19 1 -6 20258.01 20383.27 687.50 o 21 1 -6 10349.96 9780.14 428.05 o 23 1 -6 8133.94 8074.83 270.77 o 25 1 -6 7048.92 7077.33 259.45 o -4 2 -6 15551.93 15848.62 514.26 o -2 2 -6 15378.26 15524.23 492.99 o 0 2 -6 16016.66 16895.23 534.10 o 2 2 -6 21271.74 21513.53 667.34 o 4 2 -6 14860.41 14401.81 490.27 o 6 2 -6 24283.25 24733.80 747.16 o 8 2 -6 15673.31 16091.28 525.46 o 14 2 -6 13772.58 13969.60 510.75 o 16 2 -6 14558.00 14331.42 529.30 o 18 2 -6 10515.75 9791.98 416.69 o 20 2 -6 10302.52 9672.17 426.45 o 22 2 -6 8064.52 7409.09 369.34 o 24 2 -6 8852.26 8924.05 420.53 o -5 3 -6 16036.64 15669.79 515.70 o -3 3 -6 12007.18 11533.92 409.01 o -1 3 -6 15362.23 15769.61 525.94 o 1 3 -6 18687.72 18404.43 582.09 o 3 3 -6 13136.42 13218.76 452.04 o 5 3 -6 25966.72 25444.34 779.47 o 7 3 -6 15532.64 15839.51 528.82 o 9 3 -6 24357.79 24548.41 755.96 o 11 3 -6 16469.06 16029.46 384.25 o 13 3 -6 14752.64 15455.39 622.48 o 15 3 -6 11915.52 12060.82 453.48 o 17 3 -6 13522.77 13566.35 514.58 o 19 3 -6 6398.74 6226.20 311.76 o 21 3 -6 10321.88 9406.48 427.73 o 23 3 -6 7706.55 7046.46 369.34 o 25 3 -6 7477.23 7619.91 390.46 o -6 4 -6 7869.40 8054.68 314.96 o -4 4 -6 7505.51 7360.62 299.60 o -2 4 -6 8703.65 8591.98 337.19 o 0 4 -6 19677.19 19666.66 616.48 o 2 4 -6 7812.11 7978.06 316.08 o 4 4 -6 23060.07 22215.75 690.86 o 6 4 -6 18194.88 18515.60 604.64 o 8 4 -6 16557.45 15959.79 538.58 o 10 4 -6 17782.72 17855.94 420.58 o 12 4 -6 15242.45 15140.64 373.25 o 14 4 -6 17910.70 18502.80 438.34 o 16 4 -6 9269.15 9314.41 272.68 o 18 4 -6 15081.69 14113.88 548.98 o 20 4 -6 9552.46 9897.07 429.49 o 22 4 -6 7658.43 7425.56 374.78 o 24 4 -6 7586.11 7835.86 397.34 o -7 5 -6 12324.64 12703.21 450.28 o -5 5 -6 13209.71 13523.96 476.51 o -3 5 -6 13715.73 13972.16 486.27 o -1 5 -6 21137.54 20943.44 665.58 o 1 5 -6 14762.90 15213.59 512.82 o 3 5 -6 22333.30 21177.62 668.78 o 5 5 -6 13446.23 13051.92 464.36 o 7 5 -6 24110.35 23285.54 733.73 o 9 5 -6 11378.79 11106.51 372.70 o 11 5 -6 22864.11 22653.40 698.86 o 13 5 -6 12856.67 12507.63 329.71 o 15 5 -6 11778.88 11545.38 317.64 o 17 5 -6 13023.23 12400.38 342.64 o 19 5 -6 11455.97 11994.28 495.07 o 21 5 -6 10537.38 10181.48 458.44 o 23 5 -6 9725.56 10574.81 483.87 o -6 6 -6 8580.28 8395.23 360.55 o -4 6 -6 4320.99 4359.81 236.10 o -2 6 -6 8102.14 8023.33 342.31 o 0 6 -6 7780.99 7706.13 327.59 o 2 6 -6 10181.71 9740.15 383.10 o 4 6 -6 14626.46 14098.37 496.19 o 6 6 -6 11184.33 11435.39 428.05 o 8 6 -6 16430.00 16187.68 390.70 o 10 6 -6 13373.95 13302.74 336.09 o 12 6 -6 9126.25 8880.58 261.56 o 14 6 -6 10211.31 9642.94 284.97 o 16 6 -6 7500.28 7513.49 243.33 o 18 6 -6 10405.90 10079.84 305.53 o 20 6 -6 5481.10 5606.84 322.79 o 22 6 -6 9488.22 9528.05 460.20 o -7 7 -6 6912.95 6331.29 321.04 o -5 7 -6 7466.05 7252.97 334.47 o -3 7 -6 9510.66 9210.53 396.70 o -1 7 -6 15038.26 15569.50 552.65 o 1 7 -6 8455.72 8207.28 354.95 o 3 7 -6 14268.97 13947.53 508.35 o 5 7 -6 8584.16 8138.34 348.55 o 7 7 -6 9289.19 8982.59 374.30 o 9 7 -6 13302.36 13287.85 339.27 o 11 7 -6 7502.69 7535.43 234.50 o 13 7 -6 12067.82 11632.47 322.35 o 15 7 -6 7750.08 7620.67 248.36 o 17 7 -6 7151.83 7132.33 244.81 o 19 7 -6 11113.86 10509.31 320.31 o 21 7 -6 7776.46 7310.07 398.77 o -8 8 -6 5506.23 5465.60 307.60 o -6 8 -6 3482.59 3548.98 237.54 o -4 8 -6 6279.02 6316.90 319.12 o -2 8 -6 6385.76 6444.06 317.84 o 0 8 -6 7853.17 7569.85 349.03 o 2 8 -6 14069.22 14178.83 523.54 o 4 8 -6 10503.00 10204.19 418.45 o 6 8 -6 10319.46 9858.68 406.45 o 8 8 -6 11991.90 12151.36 466.28 o 10 8 -6 7173.70 7548.70 592.32 o 12 8 -6 8162.30 7887.91 404.45 o 14 8 -6 5123.78 5245.40 199.10 o 16 8 -6 6146.07 6119.50 224.87 o 18 8 -6 6302.53 6157.38 233.46 o 20 8 -6 5794.46 5830.86 228.95 o -7 9 -6 3899.33 4117.79 276.57 o -5 9 -6 6422.06 6135.82 338.95 o -3 9 -6 6037.33 6056.80 326.79 o -1 9 -6 7258.62 8062.36 374.30 o 1 9 -6 10482.72 10126.13 438.44 o 3 9 -6 8226.89 8547.67 382.94 o 5 9 -6 7568.66 7878.40 355.43 o 7 9 -6 6800.98 6204.60 312.88 o 9 9 -6 8751.60 7852.17 363.58 o 11 9 -6 6377.43 6540.84 317.84 o 13 9 -6 7838.19 7915.14 256.02 o 15 9 -6 6056.59 6332.48 542.34 o 17 9 -6 7415.70 7265.89 257.46 o -4 10 -6 5363.04 6115.67 344.07 o -2 10 -6 4502.25 4534.33 286.48 o 0 10 -6 6309.23 5927.88 328.55 o 2 10 -6 6033.57 6394.16 336.87 o 4 10 -6 5681.55 5824.71 309.84 o 6 10 -6 5658.60 5902.60 305.84 o 8 10 -6 6077.13 6129.91 312.40 o 10 10 -6 4578.31 4551.12 263.93 o 12 10 -6 4078.90 4053.81 249.21 o 14 10 -6 3924.67 3981.35 248.09 o 16 10 -6 3594.25 3908.21 283.21 o -1 11 -6 3778.34 4267.20 282.33 o 1 11 -6 6235.59 5714.17 331.75 o 3 11 -6 5038.41 4759.23 291.92 o 5 11 -6 5386.91 5673.87 315.12 o 7 11 -6 5561.57 6050.41 322.32 o 9 11 -6 4447.10 4557.36 274.81 o 11 11 -6 6316.27 5944.19 323.59 o -5 1 -5 32.46 20.63 19.99 o -3 1 -5 132.25 107.69 21.29 o -1 1 -5 126.15 166.24 25.59 o 1 1 -5 2220.60 2358.58 126.69 o 3 1 -5 740.76 970.62 78.70 o 5 1 -5 101.12 115.01 33.75 o 7 1 -5 951.85 1063.88 86.38 o 9 1 -5 1317.68 1488.73 103.17 o 11 1 -5 1117.77 1235.03 99.97 o 13 1 -5 123.05 134.84 43.03 o 15 1 -5 1739.12 1600.06 129.41 o 17 1 -5 640.25 511.41 73.34 o 19 1 -5 4114.88 4129.72 351.27 o 21 1 -5 74.65 89.25 35.80 o 23 1 -5 518.57 528.33 71.69 o 25 1 -5 28.53 10.00 32.78 o 27 1 -5 96.64 29.66 54.55 o -6 2 -5 118.38 113.73 33.43 o -4 2 -5 431.40 494.43 58.86 o -2 2 -5 529.50 614.56 65.42 o 0 2 -5 443.94 465.16 59.34 o 2 2 -5 278.50 352.23 54.07 o 4 2 -5 3474.35 4057.33 182.67 o 6 2 -5 1036.96 1069.32 87.18 o 8 2 -5 2735.75 3324.72 165.56 o 10 2 -5 444.90 524.63 50.57 o 12 2 -5 279.95 266.86 41.13 o 14 2 -5 231.12 274.81 64.94 o 16 2 -5 1186.65 1135.86 117.73 o 18 2 -5 394.75 296.72 71.50 o 20 2 -5 2342.19 2241.57 119.27 o 22 2 -5 499.76 348.04 67.98 o 24 2 -5 392.01 332.41 63.02 o 26 2 -5 250.65 147.32 79.02 o -7 3 -5 491.19 549.62 66.22 o -5 3 -5 28.72 25.27 23.03 o -3 3 -5 1283.38 1288.46 93.58 o -1 3 -5 276.72 317.36 53.11 o 1 3 -5 817.51 851.14 80.46 o 3 3 -5 301.33 388.38 59.66 o 5 3 -5 65.63 67.50 28.79 o 7 3 -5 1208.47 1195.23 66.43 o 9 3 -5 3277.44 3490.28 174.19 o 11 3 -5 905.86 886.36 65.37 o 13 3 -5 977.02 929.20 68.91 o 15 3 -5 1299.22 1422.98 122.53 o 17 3 -5 771.58 667.50 99.17 o 19 3 -5 887.59 842.50 115.33 o 21 3 -5 887.12 760.76 117.41 o 23 3 -5 23.52 19.67 42.87 o 25 3 -5 48.52 46.23 52.63 o -8 4 -5 134.75 92.14 39.67 o -6 4 -5 326.08 254.33 52.95 o -4 4 -5 816.13 950.31 85.58 o -2 4 -5 1275.88 1328.93 100.13 o 0 4 -5 246.47 261.05 51.99 o 2 4 -5 746.43 725.25 78.70 o 4 4 -5 661.00 656.63 77.58 o 6 4 -5 182.24 133.63 27.82 o 8 4 -5 488.59 596.09 53.04 o 10 4 -5 2765.76 2586.55 131.57 o 12 4 -5 952.72 930.75 69.72 o 14 4 -5 1091.25 1022.22 75.93 o 16 4 -5 38.65 14.11 23.09 o 18 4 -5 78.90 64.62 46.39 o 20 4 -5 469.73 492.99 100.13 o 22 4 -5 466.63 295.28 82.70 o 24 4 -5 814.61 770.84 129.09 o -9 5 -5 706.90 858.97 98.05 o -7 5 -5 94.47 21.59 31.03 o -5 5 -5 691.74 629.43 82.54 o -3 5 -5 84.37 104.45 42.39 o -1 5 -5 13.91 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