# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' exp_39' _shelx_refln_list_code 4 _shelx_F_calc_maximum 323.73 _exptl_crystal_F_000 712.00 _reflns_d_resolution_high 0.8000 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x+1/2, -y, z' 'x+1/2, y+1/2, z+1/2' 'x+1, -y+1/2, z+1/2' _cell_length_a 11.8893 _cell_length_b 6.0207 _cell_length_c 15.8036 _cell_angle_alpha 90.000 _cell_angle_beta 110.549 _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 1 -19 0.17 3.43 6.21 o 6 1 -19 19.27 12.76 4.09 o 8 1 -19 7.30 5.42 3.87 o 5 2 -19 31.99 37.50 8.84 o 2 0 -18 6582.40 6358.30 146.80 o 4 0 -18 4758.97 4575.02 128.40 o 6 0 -18 3575.04 3254.08 104.39 o 8 0 -18 4588.23 4603.75 113.07 o 1 1 -18 5073.68 4443.40 92.34 o 3 1 -18 5744.66 5253.57 305.94 o 5 1 -18 4542.35 4263.70 125.18 o 7 1 -18 3996.33 3832.40 63.94 o 9 1 -18 3394.48 3590.41 84.25 o 2 2 -18 4862.47 4389.08 230.89 o 4 2 -18 4677.49 4533.45 215.14 o 6 2 -18 4290.99 4178.18 80.05 o 8 2 -18 2835.67 3086.73 50.58 o 5 3 -18 3372.11 3426.42 87.52 o -2 1 -17 62.50 72.52 12.78 o 0 1 -17 99.02 99.37 10.49 o 2 1 -17 167.99 180.99 13.42 o 4 1 -17 215.17 197.01 16.95 o 6 1 -17 120.11 134.52 13.97 o 8 1 -17 38.21 33.60 7.62 o 10 1 -17 44.82 50.77 7.59 o -1 2 -17 228.48 196.31 14.34 o 1 2 -17 74.79 81.00 8.40 o 3 2 -17 88.54 83.68 11.05 o 5 2 -17 21.95 24.09 5.98 o 7 2 -17 92.58 90.63 11.44 o 9 2 -17 36.25 46.52 7.44 o 2 3 -17 9.74 12.28 3.83 o 4 3 -17 109.01 105.79 10.53 o 6 3 -17 194.29 196.12 15.00 o 8 3 -17 348.81 422.63 21.65 o -2 0 -16 6477.88 6623.94 146.32 o 0 0 -16 10532.49 10568.98 271.88 o 2 0 -16 9899.27 10849.94 166.25 o 4 0 -16 5225.37 5739.56 115.38 o 6 0 -16 5202.07 5739.83 102.74 o 8 0 -16 8242.91 9333.86 128.94 o 10 0 -16 5558.15 6539.77 112.87 o -3 1 -16 4476.85 4288.92 68.77 o -1 1 -16 6997.98 6903.47 143.22 o 1 1 -16 8877.53 9374.56 91.41 o 3 1 -16 7615.29 8023.85 98.70 o 5 1 -16 6247.86 6709.69 95.16 o 7 1 -16 6199.68 6890.49 207.93 o 9 1 -16 5857.22 6666.68 117.02 o 11 1 -16 3148.29 3675.68 67.42 o -2 2 -16 3843.56 3659.63 56.90 o 0 2 -16 6161.44 6309.62 104.37 o 2 2 -16 7456.53 7788.20 135.15 o 4 2 -16 8628.40 8771.00 236.43 o 6 2 -16 6743.92 7010.49 135.03 o 8 2 -16 4866.55 5465.15 149.54 o 10 2 -16 3250.44 3971.90 72.75 o -1 3 -16 4190.47 4235.32 126.74 o 1 3 -16 5224.45 5223.60 177.56 o 3 3 -16 6377.68 6084.38 218.17 o 5 3 -16 5726.43 6112.95 114.05 o 7 3 -16 4133.30 4456.87 89.83 o 9 3 -16 3300.39 3727.37 54.18 o 2 4 -16 3507.48 3537.70 100.00 o 4 4 -16 3818.76 3822.54 90.14 o 6 4 -16 2953.98 3089.50 59.41 o -4 1 -15 66.17 61.79 7.36 o -2 1 -15 56.32 62.21 11.23 o 0 1 -15 69.90 89.07 9.78 o 2 1 -15 399.30 430.19 19.71 o 4 1 -15 181.63 231.42 15.69 o 6 1 -15 249.72 283.28 16.38 o 8 1 -15 8.02 5.98 4.94 o 10 1 -15 8.53 5.39 5.36 o 12 1 -15 15.41 14.72 4.08 o -3 2 -15 274.75 246.87 16.48 o -1 2 -15 27.86 33.55 7.28 o 1 2 -15 219.39 188.33 19.13 o 3 2 -15 173.70 184.56 16.66 o 5 2 -15 209.95 237.53 17.31 o 7 2 -15 3.90 12.32 5.49 o 9 2 -15 16.75 15.53 8.13 o 11 2 -15 65.46 71.44 10.76 o -2 3 -15 316.98 347.00 19.29 o 0 3 -15 125.26 147.27 14.95 o 2 3 -15 96.41 91.80 13.01 o 4 3 -15 139.86 154.12 14.06 o 6 3 -15 52.26 49.90 8.20 o 8 3 -15 203.47 274.65 17.78 o 10 3 -15 291.24 351.75 21.76 o -1 4 -15 151.03 154.91 10.74 o 1 4 -15 32.16 42.37 9.52 o 3 4 -15 133.46 129.03 16.11 o 5 4 -15 253.86 281.23 17.70 o 7 4 -15 234.46 258.95 15.75 o -6 0 -14 4883.48 5001.33 109.98 o -4 0 -14 5251.76 5497.80 113.62 o -2 0 -14 13821.48 15530.66 216.10 o 0 0 -14 14789.35 16212.14 180.11 o 2 0 -14 13848.72 14978.43 253.76 o 4 0 -14 10622.16 11972.51 266.06 o 6 0 -14 11588.16 13111.13 157.90 o 8 0 -14 8425.46 8922.08 363.55 o 10 0 -14 5935.06 5888.51 154.42 o 12 0 -14 5272.51 5666.61 148.55 o -5 1 -14 4664.84 4609.21 54.22 o -3 1 -14 8973.43 9489.36 110.60 o -1 1 -14 14210.71 15674.55 170.32 o 1 1 -14 10705.99 11279.04 115.60 o 3 1 -14 10351.96 11700.69 179.23 o 5 1 -14 12103.13 14156.13 222.93 o 7 1 -14 10032.29 11604.76 362.83 o 9 1 -14 6599.00 7296.87 349.53 o 11 1 -14 4884.01 5875.07 160.91 o 13 1 -14 3422.17 4224.35 66.15 o -4 2 -14 6532.52 6669.86 89.34 o -2 2 -14 8772.59 9339.34 137.71 o 0 2 -14 10001.96 10907.04 170.58 o 2 2 -14 8472.29 9380.83 107.25 o 4 2 -14 10625.82 12039.40 248.75 o 6 2 -14 10104.77 11569.38 149.74 o 8 2 -14 8566.83 10175.99 291.70 o 10 2 -14 4353.06 5640.91 143.08 o 12 2 -14 2765.24 3473.91 86.94 o -3 3 -14 5522.84 5872.91 84.26 o -1 3 -14 6605.22 6878.64 134.06 o 1 3 -14 9575.02 10401.49 141.08 o 3 3 -14 9457.92 10156.11 118.24 o 5 3 -14 7439.62 8100.09 126.87 o 7 3 -14 7042.04 8209.32 157.84 o 9 3 -14 4982.30 5996.06 109.35 o 11 3 -14 3100.41 3649.99 81.33 o -2 4 -14 4060.61 4123.90 61.28 o 0 4 -14 5799.23 5967.69 111.26 o 2 4 -14 8140.64 8873.09 146.62 o 4 4 -14 5547.16 5841.17 94.37 o 6 4 -14 3926.79 4420.68 81.05 o 8 4 -14 3601.80 3986.34 303.18 o 1 5 -14 4648.94 4580.10 94.74 o 3 5 -14 4250.90 4623.74 110.96 o 5 5 -14 2884.88 2993.55 110.36 o 7 5 -14 2768.68 3018.97 80.17 o -6 1 -13 218.98 215.62 11.97 o -4 1 -13 220.09 244.32 16.03 o -2 1 -13 244.12 296.67 17.89 o 0 1 -13 89.92 94.77 11.18 o 2 1 -13 143.82 184.84 10.76 o 4 1 -13 285.90 346.20 15.38 o 6 1 -13 598.75 667.89 29.33 o 8 1 -13 7.16 -5.99 5.99 o 10 1 -13 232.94 195.77 17.60 o 12 1 -13 66.22 79.06 9.81 o -5 2 -13 301.89 288.52 16.55 o -3 2 -13 225.20 253.50 19.59 o -1 2 -13 382.89 356.47 24.46 o 1 2 -13 308.01 335.67 23.27 o 3 2 -13 785.22 851.02 34.56 o 5 2 -13 409.62 462.81 24.78 o 7 2 -13 292.19 328.33 24.04 o 9 2 -13 85.25 114.05 16.99 o 11 2 -13 58.49 62.94 12.86 o 13 2 -13 47.72 77.35 13.31 o -4 3 -13 245.70 260.35 18.35 o -2 3 -13 75.33 82.24 15.97 o 0 3 -13 1206.52 1247.28 50.35 o 2 3 -13 246.24 280.52 21.39 o 4 3 -13 530.35 539.93 26.96 o 6 3 -13 91.39 98.05 11.11 o 8 3 -13 109.59 136.50 19.43 o 10 3 -13 344.08 413.17 29.19 o -3 4 -13 266.96 279.44 13.73 o -1 4 -13 263.56 285.75 26.06 o 1 4 -13 342.70 393.67 25.40 o 3 4 -13 316.38 329.14 25.02 o 5 4 -13 84.87 86.29 16.83 o 7 4 -13 164.08 192.35 16.19 o 9 4 -13 305.56 336.04 25.10 o 0 5 -13 55.47 65.83 9.55 o 2 5 -13 282.66 315.53 18.14 o 4 5 -13 499.20 598.07 33.23 o 6 5 -13 489.64 570.36 31.79 o 8 5 -13 162.30 190.59 15.50 o -6 0 -12 4873.32 5213.24 164.55 o -4 0 -12 13332.41 14531.42 328.16 o -2 0 -12 14710.87 16127.58 289.95 o 0 0 -12 18203.53 21027.08 547.17 o 2 0 -12 22128.33 25556.18 287.28 o 4 0 -12 25143.78 29283.21 208.64 o 6 0 -12 15174.48 15038.29 1213.80 o 8 0 -12 4721.50 4611.11 230.50 o 10 0 -12 7730.42 8391.99 159.24 o 12 0 -12 7669.24 8555.22 177.00 o 14 0 -12 4197.19 3760.54 141.74 o -7 1 -12 5411.77 5649.75 68.51 o -5 1 -12 9008.08 9624.87 112.38 o -3 1 -12 17911.31 19493.02 246.97 o -1 1 -12 17077.48 18431.73 372.06 o 1 1 -12 14639.41 16677.32 283.04 o 3 1 -12 19621.30 22797.71 116.79 o 5 1 -12 22238.28 24701.02 640.08 o 7 1 -12 11037.11 11241.96 521.89 o 9 1 -12 7914.83 8597.70 198.78 o 11 1 -12 8817.13 10070.82 144.02 o 13 1 -12 4393.12 4513.74 88.86 o -6 2 -12 7699.51 8131.22 96.96 o -4 2 -12 12171.83 13271.50 155.46 o -2 2 -12 15997.79 17385.51 240.03 o 0 2 -12 12079.50 13130.53 149.48 o 2 2 -12 10004.95 11459.86 172.77 o 4 2 -12 14006.85 16356.14 309.98 o 6 2 -12 15915.38 17143.45 447.10 o 8 2 -12 12751.23 13317.54 384.99 o 10 2 -12 7925.91 8692.34 143.84 o 12 2 -12 4337.34 4556.75 126.71 o -5 3 -12 6960.50 7320.68 95.51 o -3 3 -12 8286.48 8994.79 190.16 o -1 3 -12 11117.15 12021.51 265.89 o 1 3 -12 12164.30 13011.53 177.26 o 3 3 -12 9742.04 10897.20 122.34 o 5 3 -12 10078.45 11564.99 152.49 o 7 3 -12 11060.14 12181.99 558.13 o 9 3 -12 6842.93 7650.24 341.60 o 11 3 -12 3886.65 4196.42 103.57 o -4 4 -12 4127.63 4341.88 55.30 o -2 4 -12 6388.30 6876.38 281.92 o 0 4 -12 11806.10 13095.78 198.89 o 2 4 -12 12346.09 13091.68 288.12 o 4 4 -12 8358.45 9394.19 152.86 o 6 4 -12 6544.21 7416.06 142.27 o 8 4 -12 4861.75 5323.79 100.58 o 10 4 -12 3720.45 4015.04 131.17 o -1 5 -12 5477.62 5661.26 92.87 o 1 5 -12 7978.96 8526.96 126.72 o 3 5 -12 5710.95 6362.23 97.94 o 5 5 -12 3510.03 3703.04 96.30 o 7 5 -12 4279.90 4726.86 102.02 o 9 5 -12 3723.28 4200.60 74.78 o -8 1 -11 82.50 89.52 9.82 o -6 1 -11 104.68 113.58 9.79 o -4 1 -11 101.23 121.84 13.61 o -2 1 -11 46.98 50.39 6.19 o 0 1 -11 737.78 840.24 23.19 o 2 1 -11 160.99 169.56 11.48 o 4 1 -11 621.71 653.57 23.92 o 6 1 -11 1120.70 1172.53 47.23 o 8 1 -11 207.00 227.64 13.08 o 10 1 -11 209.44 228.94 19.38 o 12 1 -11 100.06 105.68 13.76 o 14 1 -11 3.15 -0.01 4.59 o -7 2 -11 539.89 590.63 21.56 o -5 2 -11 187.91 202.71 14.73 o -3 2 -11 86.81 85.58 13.47 o -1 2 -11 488.03 537.39 21.52 o 1 2 -11 768.42 863.01 22.90 o 3 2 -11 114.19 132.94 10.75 o 5 2 -11 949.63 966.11 34.03 o 7 2 -11 405.82 409.39 21.64 o 9 2 -11 196.34 190.15 19.17 o 11 2 -11 35.89 22.11 7.63 o 13 2 -11 100.14 113.84 14.64 o -6 3 -11 527.28 558.32 25.08 o -4 3 -11 99.59 124.53 15.86 o -2 3 -11 810.18 797.15 43.30 o 0 3 -11 904.28 1039.04 48.50 o 2 3 -11 1022.89 1203.02 35.26 o 4 3 -11 53.55 60.44 12.50 o 6 3 -11 149.11 165.62 17.51 o 8 3 -11 103.24 122.53 14.99 o 10 3 -11 49.91 77.94 12.86 o 12 3 -11 429.76 533.10 28.31 o -5 4 -11 133.80 135.71 9.65 o -3 4 -11 66.32 57.28 10.24 o -1 4 -11 740.28 863.29 53.50 o 1 4 -11 736.70 785.85 37.13 o 3 4 -11 187.52 214.92 24.81 o 5 4 -11 12.71 20.15 6.44 o 7 4 -11 215.70 259.60 30.66 o 9 4 -11 135.98 179.37 22.85 o 11 4 -11 228.78 261.72 34.65 o -2 5 -11 354.74 384.90 18.06 o 0 5 -11 378.16 394.35 30.71 o 2 5 -11 201.25 221.59 22.79 o 4 5 -11 187.02 217.67 26.16 o 6 5 -11 565.83 627.28 45.76 o 8 5 -11 480.43 516.96 54.00 o 3 6 -11 335.83 346.01 32.29 o 5 6 -11 298.10 308.08 39.22 o -8 0 -10 6587.89 7225.05 139.79 o -6 0 -10 18618.57 20551.47 553.31 o -4 0 -10 21008.22 23521.63 448.52 o -2 0 -10 10507.60 12042.36 137.00 o 0 0 -10 25383.54 30198.31 396.45 o 2 0 -10 40670.63 52859.79 597.18 o 4 0 -10 35299.10 40244.68 335.92 o 6 0 -10 16949.20 19796.04 498.51 o 8 0 -10 13289.09 13479.45 178.42 o 10 0 -10 10193.33 11781.38 247.97 o 12 0 -10 6143.54 6882.11 159.78 o 14 0 -10 5169.87 5601.92 121.62 o -9 1 -10 5132.86 5310.29 65.97 o -7 1 -10 9459.85 10732.66 144.98 o -5 1 -10 18876.56 22015.51 343.46 o -3 1 -10 18744.02 22189.24 329.73 o -1 1 -10 19050.68 21848.92 314.97 o 1 1 -10 28183.52 34042.28 525.16 o 3 1 -10 33827.22 37039.21 1346.63 o 5 1 -10 21606.30 22340.28 1075.10 o 7 1 -10 14218.59 14970.32 405.05 o 9 1 -10 14249.01 15868.11 153.31 o 11 1 -10 9309.65 10895.11 141.49 o 13 1 -10 4859.56 5141.71 82.79 o -8 2 -10 5236.90 5425.08 74.64 o -6 2 -10 10774.52 12504.75 155.42 o -4 2 -10 16440.76 18731.87 470.30 o -2 2 -10 22898.28 26400.29 436.91 o 0 2 -10 21207.74 24346.05 316.52 o 2 2 -10 22259.75 26115.66 922.84 o 4 2 -10 17447.60 18232.31 657.91 o 6 2 -10 15729.64 15624.09 437.90 o 8 2 -10 16097.96 16819.54 859.02 o 10 2 -10 12120.09 13599.61 274.56 o 12 2 -10 6177.67 6392.65 128.38 o 14 2 -10 2585.88 3014.63 104.92 o -7 3 -10 6036.92 6580.97 107.34 o -5 3 -10 9532.71 10302.37 168.28 o -3 3 -10 14379.11 16221.19 656.56 o -1 3 -10 16472.41 18573.65 277.80 o 1 3 -10 14377.22 15525.34 153.32 o 3 3 -10 13802.38 15132.01 534.89 o 5 3 -10 15262.35 16060.34 692.83 o 7 3 -10 13277.66 13899.75 305.45 o 9 3 -10 8925.60 9359.52 366.83 o 11 3 -10 5532.33 5109.86 135.94 o -6 4 -10 5215.70 5714.03 139.92 o -4 4 -10 7381.54 8132.30 151.70 o -2 4 -10 11017.87 12934.29 754.78 o 0 4 -10 11215.69 12324.84 201.28 o 2 4 -10 10092.28 10965.44 321.49 o 4 4 -10 15325.87 17897.09 251.31 o 6 4 -10 11608.13 12166.10 246.56 o 8 4 -10 5912.57 6745.31 157.62 o 10 4 -10 3848.02 4353.32 171.25 o -3 5 -10 6284.03 6701.23 116.76 o -1 5 -10 8699.97 8875.94 323.25 o 1 5 -10 8248.41 9624.09 225.28 o 3 5 -10 7405.79 8608.00 255.26 o 5 5 -10 7725.72 8259.18 244.69 o 7 5 -10 5811.48 6460.96 216.69 o 9 5 -10 3132.45 3412.71 135.47 o 2 6 -10 4014.70 4372.68 129.19 o 4 6 -10 3213.30 3613.62 125.30 o 6 6 -10 4091.34 4733.18 118.27 o -8 1 -9 129.01 140.35 13.12 o -6 1 -9 24.37 35.86 6.84 o -4 1 -9 3061.65 3642.08 58.19 o -2 1 -9 340.29 330.65 22.20 o 0 1 -9 1515.97 1826.21 51.18 o 2 1 -9 858.40 903.79 24.53 o 4 1 -9 212.37 292.19 38.88 o 6 1 -9 228.51 241.34 18.25 o 8 1 -9 1057.25 1104.38 27.66 o 10 1 -9 458.19 588.65 31.20 o 12 1 -9 135.75 154.00 15.45 o 14 1 -9 72.19 80.29 10.09 o -9 2 -9 346.63 348.76 16.00 o -7 2 -9 139.51 162.32 11.80 o -5 2 -9 209.71 205.13 15.08 o -3 2 -9 800.37 941.21 28.03 o -1 2 -9 1598.12 1765.70 39.53 o 1 2 -9 152.80 175.35 14.39 o 3 2 -9 638.37 725.63 29.79 o 5 2 -9 392.32 351.08 20.29 o 7 2 -9 373.59 362.66 17.70 o 9 2 -9 28.01 37.06 8.49 o 11 2 -9 131.40 170.51 20.96 o 13 2 -9 12.41 25.33 7.70 o -8 3 -9 512.70 513.36 26.17 o -6 3 -9 93.70 112.56 15.70 o -4 3 -9 91.87 120.93 22.96 o -2 3 -9 258.77 306.06 20.76 o 0 3 -9 1124.61 1153.44 38.12 o 2 3 -9 3307.23 3268.36 103.02 o 4 3 -9 1203.59 1288.24 66.25 o 6 3 -9 1781.63 1843.17 46.52 o 8 3 -9 147.65 161.74 14.32 o 10 3 -9 31.17 46.61 9.16 o 12 3 -9 260.72 301.17 23.57 o -7 4 -9 183.88 196.95 17.13 o -5 4 -9 17.61 23.64 7.93 o -3 4 -9 339.77 398.79 38.55 o -1 4 -9 569.44 715.17 47.43 o 1 4 -9 724.93 787.09 43.58 o 3 4 -9 642.82 741.11 40.17 o 5 4 -9 576.35 635.24 40.99 o 7 4 -9 190.06 260.55 26.97 o 9 4 -9 16.89 26.65 10.93 o 11 4 -9 267.03 299.81 40.51 o -4 5 -9 477.71 512.39 28.74 o -2 5 -9 733.55 839.73 54.65 o 0 5 -9 618.82 704.55 34.37 o 2 5 -9 248.48 265.77 27.94 o 4 5 -9 138.92 143.03 23.84 o 6 5 -9 422.69 478.65 41.21 o 8 5 -9 468.68 573.08 61.81 o 10 5 -9 449.41 496.18 47.01 o -3 6 -9 456.34 514.93 35.07 o -1 6 -9 370.18 416.64 36.32 o 1 6 -9 307.29 355.61 41.54 o 3 6 -9 140.79 172.71 19.78 o 5 6 -9 350.07 437.38 31.67 o 7 6 -9 642.15 766.19 35.61 o -10 0 -8 5493.65 6204.88 159.97 o -8 0 -8 16847.30 20243.80 473.23 o -6 0 -8 31127.89 35277.35 912.59 o -4 0 -8 20173.36 24841.89 245.55 o -2 0 -8 16461.02 18283.44 231.06 o 0 0 -8 42985.37 51732.23 326.82 o 2 0 -8 47904.62 56634.54 1063.84 o 4 0 -8 32640.62 37191.98 532.16 o 6 0 -8 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