# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' Pr-NO3-Guanidinium C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 344.36 _exptl_crystal_F_000 1200.00 _reflns_d_resolution_high 0.8119 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' '-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 10.9312 _cell_length_b 9.0710 _cell_length_c 20.5711 _cell_angle_alpha 90.000 _cell_angle_beta 94.781 _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 118586.46 113829.34 3219.89 o 4 0 0 71201.85 64430.75 995.72 o 6 0 0 10974.98 10350.42 199.24 o 8 0 0 16385.21 16783.20 222.82 o 10 0 0 12803.90 12591.53 120.59 o 12 0 0 5623.02 5729.96 117.91 o 1 1 0 32787.92 30972.58 409.47 o 3 1 0 15586.70 14239.48 177.82 o 5 1 0 2107.95 1930.30 40.70 o 7 1 0 7263.57 7350.41 99.36 o 9 1 0 2796.29 2884.70 53.93 o 11 1 0 1168.39 1215.39 55.15 o 13 1 0 1363.75 1343.38 69.50 o 0 2 0 2276.58 2192.28 74.29 o 2 2 0 43400.29 42345.45 789.30 o 4 2 0 2198.08 2423.78 44.84 o 6 2 0 1004.30 1012.45 42.69 o 8 2 0 302.50 294.00 41.49 o 10 2 0 33.09 54.54 45.92 o 12 2 0 1.45 -3.16 60.55 o 1 3 0 43942.73 37803.06 480.80 o 3 3 0 10958.15 9253.22 190.67 o 5 3 0 26621.21 26256.15 458.36 o 7 3 0 11664.22 11993.80 141.59 o 9 3 0 18273.19 19196.65 209.77 o 11 3 0 3482.05 3526.70 58.78 o 0 4 0 31137.68 28749.37 753.27 o 2 4 0 8542.05 7726.68 121.06 o 4 4 0 5357.55 5425.39 53.11 o 6 4 0 11878.10 12084.26 145.40 o 8 4 0 13406.28 13680.83 199.22 o 10 4 0 10998.45 11501.14 226.62 o 12 4 0 3857.16 3723.00 74.27 o 1 5 0 3386.86 3069.38 34.78 o 3 5 0 1782.04 1787.75 40.10 o 5 5 0 4840.71 4812.92 96.52 o 7 5 0 661.45 702.02 50.26 o 9 5 0 972.95 1003.23 55.23 o 11 5 0 106.70 82.98 59.87 o 0 6 0 63.04 103.81 47.14 o 2 6 0 28.30 73.52 30.01 o 4 6 0 6600.27 6825.25 81.00 o 6 6 0 1592.17 1723.62 48.97 o 8 6 0 3735.05 3797.16 72.26 o 10 6 0 905.85 929.95 57.34 o 1 7 0 14751.65 15408.94 291.69 o 3 7 0 12913.52 13033.52 193.17 o 5 7 0 9433.10 9560.16 117.81 o 7 7 0 5732.18 6050.00 85.57 o 9 7 0 5749.27 5802.09 91.24 o 0 8 0 16562.88 17159.55 285.83 o 2 8 0 6821.36 6940.96 73.39 o 4 8 0 13619.58 13558.85 319.48 o 6 8 0 4366.94 4370.10 75.21 o 8 8 0 4395.48 4435.94 88.02 o 1 9 0 318.15 348.49 51.49 o 3 9 0 2.26 45.46 38.49 o 5 9 0 7.65 109.94 45.81 o 7 9 0 212.58 228.11 56.53 o 0 10 0 2021.90 2090.01 109.88 o 2 10 0 3992.89 4099.58 57.58 o 4 10 0 4480.74 4481.82 138.03 o 1 11 0 5622.98 4720.38 118.24 o -13 1 1 3102.83 2963.94 68.52 o -11 1 1 2895.85 2921.99 58.36 o -9 1 1 8019.64 8284.78 66.88 o -7 1 1 5328.68 5262.51 90.42 o -5 1 1 13718.89 13689.02 254.28 o -3 1 1 13025.62 11862.12 118.64 o -1 1 1 37577.07 34659.52 343.20 o 1 1 1 34591.47 33278.34 736.08 o 3 1 1 19101.38 18361.47 256.30 o 5 1 1 5910.27 5415.04 59.33 o 7 1 1 6117.17 5972.82 82.67 o 9 1 1 12469.95 13002.93 194.43 o 11 1 1 5721.51 5990.75 71.35 o 13 1 1 4617.53 4372.73 82.22 o -12 2 1 5007.10 5354.37 113.56 o -10 2 1 11283.54 11705.04 152.89 o -8 2 1 20244.56 20768.64 398.78 o -6 2 1 32102.36 32334.82 573.38 o -4 2 1 90900.07 82126.77 894.70 o -2 2 1 122.97 188.56 32.47 o 0 2 1 17543.06 16558.04 178.09 o 2 2 1 18830.88 17981.24 162.02 o 4 2 1 35572.69 35379.70 453.78 o 6 2 1 24998.85 25692.17 390.92 o 8 2 1 16655.51 17159.59 306.99 o 10 2 1 5312.97 5305.67 78.81 o 12 2 1 5274.83 5621.52 122.26 o -11 3 1 4310.88 4413.83 68.37 o -9 3 1 8028.00 8198.09 84.71 o -7 3 1 2972.74 3025.73 54.34 o -5 3 1 5120.54 5186.12 112.96 o -3 3 1 1678.00 1529.98 38.25 o -1 3 1 76.98 102.74 30.12 o 1 3 1 28.69 79.39 32.63 o 3 3 1 6861.36 7067.03 88.84 o 5 3 1 5806.88 5692.92 100.59 o 7 3 1 2725.92 2735.36 51.57 o 9 3 1 1859.51 1886.90 52.57 o 11 3 1 670.73 676.19 53.56 o -12 4 1 412.30 406.46 58.33 o -10 4 1 1159.78 1222.00 50.65 o -8 4 1 5215.00 5346.69 78.09 o -6 4 1 2047.12 2050.90 43.58 o -4 4 1 21.28 38.90 38.32 o -2 4 1 5293.49 5232.13 47.68 o 0 4 1 18025.01 17114.91 206.41 o 2 4 1 1651.39 1420.44 34.97 o 4 4 1 33.95 52.72 35.73 o 6 4 1 385.01 467.87 42.02 o 8 4 1 1366.77 1444.41 52.10 o 10 4 1 2698.44 2712.96 61.12 o 12 4 1 842.56 847.24 68.69 o -11 5 1 3560.75 3607.53 70.71 o -9 5 1 9191.18 9931.61 165.85 o -7 5 1 9204.84 9888.13 178.14 o -5 5 1 14664.68 15067.50 194.72 o -3 5 1 7656.68 8158.05 92.41 o -1 5 1 19064.77 18628.49 207.07 o 1 5 1 14293.55 13814.09 126.21 o 3 5 1 9090.97 8971.04 65.27 o 5 5 1 9316.29 8921.18 150.66 o 7 5 1 2797.73 2844.93 50.49 o 9 5 1 6201.52 6569.01 89.56 o 11 5 1 2663.95 2546.25 67.14 o -10 6 1 2984.24 3086.72 87.42 o -8 6 1 4357.21 4644.79 64.86 o -6 6 1 5746.17 6290.01 112.32 o -4 6 1 27671.98 27530.56 452.31 o -2 6 1 16278.78 16330.83 251.78 o 0 6 1 20379.43 20645.16 391.31 o 2 6 1 12240.52 12317.93 128.05 o 4 6 1 15652.11 15670.33 166.71 o 6 6 1 8988.21 9068.45 117.15 o 8 6 1 4422.87 4620.83 54.12 o 10 6 1 2431.88 2573.12 65.39 o -9 7 1 72.13 40.76 60.14 o -7 7 1 209.50 285.18 43.96 o -5 7 1 58.49 76.23 40.31 o -3 7 1 1405.51 1415.21 42.27 o -1 7 1 958.69 948.99 37.76 o 1 7 1 94.08 212.04 40.22 o 3 7 1 7.76 76.68 38.67 o 5 7 1 45.97 155.62 41.68 o 7 7 1 63.66 137.21 45.53 o 9 7 1 29.02 30.34 54.95 o -8 8 1 1947.45 2031.27 60.72 o -6 8 1 889.44 906.23 49.47 o -4 8 1 137.68 163.57 36.97 o -2 8 1 2968.90 2920.88 60.34 o 0 8 1 9050.27 9536.04 130.17 o 2 8 1 2990.63 3052.01 76.14 o 4 8 1 2808.05 2947.35 77.97 o 6 8 1 290.80 323.98 43.97 o 8 8 1 2047.75 2060.90 53.60 o -7 9 1 3690.29 3629.18 63.13 o -5 9 1 8070.71 8377.67 195.14 o -3 9 1 6606.31 6731.23 107.06 o -1 9 1 7977.69 7836.75 66.66 o 1 9 1 7218.16 7580.41 99.30 o 3 9 1 6584.79 6869.63 149.21 o 5 9 1 7648.73 7688.49 189.81 o 7 9 1 5105.72 4978.96 65.08 o -4 10 1 2160.31 2212.70 63.39 o -2 10 1 1596.19 1573.23 52.79 o 0 10 1 1492.32 1562.11 57.16 o 2 10 1 592.33 632.49 48.26 o 4 10 1 2357.86 2248.85 58.34 o -1 11 1 204.50 270.86 54.59 o 1 11 1 406.88 404.83 66.31 o -12 0 2 2242.42 2456.40 93.09 o -10 0 2 6416.82 6360.75 129.24 o -8 0 2 15362.53 15449.35 240.71 o -6 0 2 9616.78 9495.32 219.81 o -4 0 2 8703.93 8394.25 310.92 o -2 0 2 85974.60 75813.98 1202.15 o 4 0 2 39238.86 36207.17 535.75 o 6 0 2 3994.32 3341.65 69.32 o 8 0 2 37443.87 36787.93 357.79 o 10 0 2 26085.88 26090.31 316.28 o 12 0 2 12040.84 12395.75 301.92 o -13 1 2 1415.22 1365.04 61.89 o -11 1 2 63.76 84.35 45.77 o -9 1 2 4059.67 4278.00 56.05 o -7 1 2 3451.23 3324.38 62.69 o -5 1 2 17906.05 17360.58 349.62 o -3 1 2 2716.48 2606.08 48.82 o -1 1 2 17955.10 18596.09 289.84 o 1 1 2 21377.70 20359.62 265.44 o 3 1 2 6552.67 6068.67 98.58 o 5 1 2 12218.02 12163.85 97.69 o 7 1 2 1131.44 1062.87 45.13 o 9 1 2 8050.85 8279.97 90.32 o 11 1 2 2060.63 2106.53 60.42 o 13 1 2 1849.11 1554.96 77.49 o -12 2 2 15.67 41.21 60.28 o -10 2 2 281.35 308.06 44.81 o -8 2 2 183.62 187.44 38.75 o -6 2 2 1002.39 1076.95 37.92 o -4 2 2 5.31 40.89 27.70 o -2 2 2 40076.46 39307.96 384.17 o 0 2 2 1091.10 1068.36 41.91 o 2 2 2 3199.78 3314.99 55.12 o 4 2 2 4671.95 4743.78 57.51 o 6 2 2 2881.00 2941.17 52.16 o 8 2 2 1361.63 1470.72 46.59 o 10 2 2 649.43 648.83 46.92 o 12 2 2 381.31 365.65 65.25 o -11 3 2 3872.75 3925.70 61.18 o -9 3 2 8774.69 8867.12 169.80 o -7 3 2 14493.22 14232.03 220.01 o -5 3 2 14323.74 13992.77 288.32 o -3 3 2 2568.81 2171.61 40.03 o -1 3 2 30104.92 27361.51 218.78 o 1 3 2 37399.91 34014.83 320.01 o 3 3 2 71782.07 66522.83 940.93 o 5 3 2 24215.25 25188.82 314.92 o 7 3 2 13770.92 14322.84 140.62 o 9 3 2 11163.33 11192.65 120.54 o 11 3 2 4015.46 4075.56 64.71 o -12 4 2 4135.60 4108.14 68.93 o -10 4 2 10030.13 10437.81 219.36 o -8 4 2 24111.57 24456.05 292.52 o -6 4 2 7863.85 8101.81 134.79 o -4 4 2 24636.08 24685.09 417.13 o -2 4 2 12847.47 11598.74 164.70 o 0 4 2 79669.95 75355.34 1142.59 o 2 4 2 42812.81 38544.34 558.30 o 4 4 2 33093.36 34176.49 374.27 o 6 4 2 4503.70 4774.66 66.24 o 8 4 2 11882.29 12371.76 185.76 o 10 4 2 5353.15 5553.76 68.39 o 12 4 2 3548.13 3512.74 76.96 o -11 5 2 234.01 258.94 54.40 o -9 5 2 351.03 400.01 54.63 o -7 5 2 2239.90 2225.68 58.99 o -5 5 2 2199.37 2313.81 45.67 o -3 5 2 2405.86 2476.81 67.79 o -1 5 2 5736.18 5453.57 88.44 o 1 5 2 39.67 75.18 29.99 o 3 5 2 1600.25 1697.37 37.61 o 5 5 2 1350.08 1405.16 38.37 o 7 5 2 2166.23 2276.35 50.61 o 9 5 2 1843.84 1839.51 51.04 o 11 5 2 436.88 419.16 62.89 o -10 6 2 2074.03 2034.40 58.65 o -8 6 2 2289.45 2399.12 56.91 o -6 6 2 11991.67 12273.18 101.11 o -4 6 2 4606.92 4679.06 70.10 o -2 6 2 2713.35 2690.48 40.18 o 0 6 2 2271.43 2120.76 41.56 o 2 6 2 4616.12 4554.07 121.45 o 4 6 2 8223.12 8332.34 64.30 o 6 6 2 4328.18 4586.92 55.38 o 8 6 2 605.77 631.79 53.69 o 10 6 2 234.73 282.56 63.01 o -9 7 2 7740.17 7874.79 125.84 o -7 7 2 4146.86 4407.50 64.74 o -5 7 2 13122.34 13153.86 172.52 o -3 7 2 8555.49 8876.30 131.33 o -1 7 2 13541.90 13610.17 261.69 o 1 7 2 13732.00 14320.49 129.76 o 3 7 2 7987.73 8464.47 57.54 o 5 7 2 10807.13 11326.40 198.73 o 7 7 2 5043.41 5470.61 94.49 o 9 7 2 6311.78 6384.76 118.11 o -8 8 2 1853.88 1936.48 57.49 o -6 8 2 2982.94 2983.36 49.69 o -4 8 2 2951.67 2808.90 48.69 o -2 8 2 7927.94 7909.09 111.83 o 0 8 2 7918.91 8049.25 115.25 o 2 8 2 7837.00 7852.28 189.46 o 4 8 2 7427.79 7669.35 93.62 o 6 8 2 6588.49 6680.44 68.25 o 8 8 2 5749.02 5927.57 86.27 o -7 9 2 103.62 130.63 56.27 o -5 9 2 196.84 278.15 43.57 o -3 9 2 746.53 753.37 42.94 o -1 9 2 174.73 242.79 42.17 o 1 9 2 0.01 115.28 47.48 o 3 9 2 24.63 57.79 41.47 o 5 9 2 474.12 552.93 55.97 o 7 9 2 88.26 86.43 53.30 o -4 10 2 5485.90 5375.44 123.54 o -2 10 2 2125.81 2365.55 72.54 o 0 10 2 3196.47 3419.21 81.82 o 2 10 2 602.20 693.40 50.55 o 4 10 2 4307.04 4408.56 74.24 o -1 11 2 5549.09 4734.25 133.13 o 1 11 2 4343.82 3425.60 180.19 o -13 1 3 3232.09 3271.11 92.17 o -11 1 3 3777.25 3878.21 73.33 o -9 1 3 8612.54 8949.38 88.07 o -7 1 3 10305.09 10565.47 192.78 o -5 1 3 40662.73 39123.19 604.42 o -3 1 3 10130.71 9633.16 121.24 o -1 1 3 17499.84 17191.55 143.63 o 1 1 3 2496.49 2447.30 67.00 o 3 1 3 2172.70 2030.61 57.79 o 5 1 3 6307.36 6168.27 64.84 o 7 1 3 1735.92 1673.09 49.55 o 9 1 3 5048.94 4984.10 95.51 o 11 1 3 4271.64 4365.89 71.39 o 13 1 3 3460.77 2829.02 99.40 o -12 2 3 6182.79 6470.14 87.57 o -10 2 3 6401.05 6431.23 101.83 o -8 2 3 12823.10 12976.53 130.32 o -6 2 3 33821.82 34788.41 649.79 o -4 2 3 49814.08 47008.54 835.83 o -2 2 3 54174.16 49385.16 465.12 o 0 2 3 35844.04 34704.35 339.48 o 2 2 3 15666.80 14801.39 208.41 o 4 2 3 95668.31 93626.05 938.14 o 6 2 3 19108.57 19999.92 260.55 o 8 2 3 9228.89 9566.46 149.50 o 10 2 3 2517.07 2519.93 53.68 o 12 2 3 3723.80 3818.41 75.01 o -11 3 3 4700.40 4644.69 80.96 o -9 3 3 5028.04 5273.41 66.18 o -7 3 3 460.75 497.58 34.38 o -5 3 3 1673.53 1581.88 45.93 o -3 3 3 638.83 441.85 30.16 o -1 3 3 33031.55 29761.34 343.87 o 1 3 3 27662.50 24941.03 177.30 o 3 3 3 12466.01 12023.06 197.88 o 5 3 3 20840.84 21952.48 330.65 o 7 3 3 2614.57 2680.19 47.75 o 9 3 3 939.07 972.99 47.13 o 11 3 3 880.65 913.78 56.15 o -12 4 3 143.77 164.67 59.55 o -10 4 3 737.64 705.19 54.36 o -8 4 3 653.65 693.39 44.98 o -6 4 3 2621.64 2617.93 48.22 o -4 4 3 5249.60 5089.65 66.65 o -2 4 3 726.15 648.19 31.84 o 0 4 3 14592.43 13807.72 165.22 o 2 4 3 12345.98 12057.60 118.56 o 4 4 3 1611.60 1661.34 45.01 o 6 4 3 20.23 58.19 41.63 o 8 4 3 768.70 783.43 49.82 o 10 4 3 1486.83 1512.41 54.70 o 12 4 3 1069.79 904.10 70.47 o -11 5 3 2702.93 2689.58 61.64 o -9 5 3 9169.35 9717.58 114.88 o -7 5 3 7985.65 8303.92 153.68 o -5 5 3 24732.33 24910.39 207.80 o -3 5 3 16597.38 16573.90 246.23 o -1 5 3 20769.84 20336.97 255.63 o 1 5 3 19516.79 18626.62 341.19 o 3 5 3 21212.05 21595.75 217.01 o 5 5 3 11029.79 10934.27 157.70 o 7 5 3 5743.67 5690.04 52.80 o 9 5 3 6434.80 6510.53 103.14 o 11 5 3 3033.05 3120.26 82.21 o -10 6 3 5940.49 6249.48 97.39 o -8 6 3 8213.98 8467.17 183.91 o -6 6 3 19645.63 19843.20 297.08 o -4 6 3 24829.50 25077.99 313.74 o -2 6 3 20769.25 20600.85 330.94 o 0 6 3 10234.59 10386.55 167.43 o 2 6 3 1387.85 1315.57 36.48 o 4 6 3 11501.64 11624.27 152.30 o 6 6 3 7324.64 7609.61 98.35 o 8 6 3 8710.93 9274.82 129.83 o 10 6 3 3632.09 3717.14 81.72 o -9 7 3 237.82 213.09 60.32 o -7 7 3 62.27 89.32 45.54 o -5 7 3 165.76 234.17 38.68 o -3 7 3 666.56 712.11 41.46 o -1 7 3 635.73 669.22 35.58 o 1 7 3 328.55 401.13 34.14 o 3 7 3 1752.83 1718.89 40.76 o 5 7 3 89.15 134.55 40.16 o 7 7 3 83.06 123.49 52.70 o 9 7 3 79.45 89.41 55.17 o -8 8 3 3143.65 3167.60 66.33 o -6 8 3 1544.85 1545.00 46.31 o -4 8 3 1824.23 1753.49 40.37 o -2 8 3 432.55 503.52 40.93 o 0 8 3 4613.84 4472.76 60.91 o 2 8 3 3845.37 4035.31 51.20 o 4 8 3 1753.51 1629.25 47.25 o 6 8 3 805.84 873.25 49.82 o 8 8 3 2339.27 2411.17 65.52 o -7 9 3 4667.25 4664.64 64.62 o -5 9 3 8329.80 8568.99 169.64 o -3 9 3 6424.32 6768.06 87.77 o -1 9 3 8333.70 8636.64 164.15 o 1 9 3 5947.72 6152.72 102.17 o 3 9 3 6750.98 7003.68 94.84 o 5 9 3 6742.36 6924.01 111.51 o 7 9 3 4695.79 4444.03 68.38 o -4 10 3 2429.24 2396.15 60.43 o -2 10 3 2713.42 2805.76 57.20 o 0 10 3 3656.96 3606.71 58.72 o 2 10 3 1906.09 1903.25 55.72 o 4 10 3 1738.26 1746.82 57.27 o -1 11 3 5.66 53.75 65.51 o 1 11 3 57.89 73.19 75.67 o -12 0 4 6044.36 6185.82 207.39 o -10 0 4 14915.47 14750.00 480.34 o -8 0 4 32656.13 33110.76 644.42 o -6 0 4 55244.94 53152.14 1219.83 o -4 0 4 66459.48 59592.12 1679.05 o -2 0 4 1216.58 1171.82 63.91 o 0 0 4 61047.77 57712.97 1115.61 o 2 0 4 2106.69 1982.47 109.67 o 4 0 4 21218.32 20400.87 474.66 o 6 0 4 9494.52 9226.15 189.89 o 8 0 4 21028.36 21688.43 400.57 o 10 0 4 16141.38 15300.25 217.22 o 12 0 4 12010.68 11858.44 221.20 o -13 1 4 1115.20 1115.10 63.58 o -11 1 4 879.56 897.42 53.04 o -9 1 4 1964.30 2040.74 47.62 o -7 1 4 6006.09 6325.91 124.79 o -5 1 4 26050.92 25900.79 489.24 o -3 1 4 351.35 335.08 33.58 o -1 1 4 70.74 77.27 38.98 o 1 1 4 117.88 137.61 45.25 o 3 1 4 10048.10 9348.91 474.70 o 5 1 4 3942.84 3767.07 83.06 o 7 1 4 9852.28 10173.76 137.97 o 9 1 4 5197.58 5190.16 113.79 o 11 1 4 2895.95 2950.76 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