# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' 788R53B [C6 H4 N2 Cl2 O] c2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 303.31 _exptl_crystal_F_000 768.00 _reflns_d_resolution_high 0.8418 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 28.8690 _cell_length_b 3.7600 _cell_length_c 15.4030 _cell_angle_alpha 90.000 _cell_angle_beta 118.040 _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 34 0 -8 108.31 91.38 29.32 o 34 0 -10 608.96 590.54 42.28 o 32 0 -12 66.83 60.73 45.25 o 32 0 -10 93.05 116.20 29.87 o 32 0 -8 124.67 131.90 29.21 o 32 0 -6 188.54 202.63 29.87 o 32 0 -4 372.05 338.71 38.44 o 30 0 0 438.75 549.24 40.42 o 30 0 -2 28.07 65.79 38.99 o 30 0 -4 390.10 430.08 35.91 o 30 0 -6 413.40 431.62 35.25 o 30 0 -8 17.55 19.88 38.00 o 30 0 -10 4.04 33.83 37.67 o 30 0 -12 450.17 415.25 37.78 o 30 0 -14 243.61 223.72 34.60 o 28 0 -16 100.82 65.68 32.29 o 28 0 -14 238.20 205.05 30.09 o 28 0 -12 1030.10 1060.38 47.12 o 28 0 -10 526.75 440.73 34.92 o 28 0 -8 399.99 344.86 33.50 o 28 0 -6 22.44 60.51 37.34 o 28 0 -4 3.81 -18.67 41.19 o 28 0 -2 43.06 59.42 43.60 o 28 0 0 1178.82 1182.61 52.50 o 28 0 2 85.18 123.01 28.99 o 26 0 4 16.87 27.90 45.03 o 26 0 2 197.74 215.59 30.75 o 26 0 0 34.64 3.18 44.81 o 26 0 -2 232.23 250.73 27.90 o 26 0 -4 2187.70 2066.17 53.82 o 26 0 -6 863.00 767.80 35.91 o 26 0 -8 1631.02 1653.00 47.88 o 26 0 -10 1175.45 1092.89 40.97 o 26 0 -12 85.55 88.63 28.66 o 26 0 -14 26.24 -10.10 45.80 o 26 0 -16 141.21 143.54 32.07 o 24 0 -16 943.10 810.96 46.35 o 24 0 -14 599.80 557.04 38.99 o 24 0 -12 70.29 52.06 36.79 o 24 0 -10 33.20 0.00 36.24 o 24 0 -8 624.49 544.63 32.84 o 24 0 -6 514.11 582.41 30.97 o 24 0 -4 1158.66 1092.45 40.20 o 24 0 -2 1316.98 1269.82 42.94 o 24 0 0 1096.89 1055.22 39.54 o 24 0 2 149.48 139.48 29.65 o 24 0 4 17.90 3.62 40.86 o 22 0 6 224.91 211.31 30.86 o 22 0 4 58.97 -29.54 43.05 o 22 0 2 709.29 702.78 36.35 o 22 0 0 373.59 366.05 30.20 o 22 0 -2 12221.81 11715.65 114.33 o 22 0 -4 453.12 454.79 29.65 o 22 0 -6 937.32 921.78 35.25 o 22 0 -8 379.80 351.99 28.88 o 22 0 -10 1646.16 1518.57 45.47 o 22 0 -12 338.20 305.98 28.12 o 22 0 -14 813.62 746.60 41.40 o 22 0 -16 334.57 361.11 35.91 o 20 0 -18 19.06 47.55 46.57 o 20 0 -16 73.69 30.75 42.28 o 20 0 -14 21.27 -23.72 41.51 o 20 0 -12 81.09 105.76 23.94 o 20 0 -10 3574.98 3308.75 58.87 o 20 0 -8 262.80 259.96 24.82 o 20 0 -6 2090.86 1972.60 44.37 o 20 0 -4 393.35 383.84 26.80 o 20 0 -2 476.01 486.53 28.66 o 20 0 0 235.39 241.29 27.13 o 20 0 2 2976.78 2871.09 58.98 o 20 0 4 2855.90 2801.35 61.39 o 20 0 6 1864.19 1850.36 61.28 o 20 0 8 145.95 113.89 31.74 o 18 0 8 674.17 767.91 44.81 o 18 0 6 340.30 312.02 32.84 o 18 0 4 680.77 723.21 33.39 o 18 0 2 138.62 168.47 23.61 o 18 0 0 175.14 164.63 22.73 o 18 0 -2 3086.55 2884.49 48.98 o 18 0 -4 3072.50 2999.70 48.21 o 18 0 -6 4855.74 4708.05 59.64 o 18 0 -8 2469.61 2492.30 46.68 o 18 0 -10 4667.26 4722.99 66.66 o 18 0 -12 4277.16 4018.23 66.88 o 18 0 -14 36.54 -8.68 37.56 o 18 0 -16 514.93 428.98 36.46 o 18 0 -18 1187.69 1223.14 54.36 o 16 0 -18 638.79 604.27 45.69 o 16 0 -16 1398.36 1215.45 50.85 o 16 0 -14 0.56 8.46 32.73 o 16 0 -12 5831.90 5869.47 77.76 o 16 0 -10 16.37 48.76 30.64 o 16 0 -8 310.51 364.73 22.62 o 16 0 -6 221.62 340.57 20.54 o 16 0 -4 18877.29 19238.45 176.16 o 16 0 -2 472.04 439.20 22.40 o 16 0 0 6491.88 6057.38 66.77 o 16 0 2 120.23 134.98 21.20 o 16 0 4 38.18 2.42 38.44 o 16 0 6 117.83 73.25 44.37 o 16 0 8 940.36 946.27 47.01 o 16 0 10 260.73 310.04 36.02 o 14 0 10 300.10 335.52 32.40 o 14 0 8 58.30 74.24 25.37 o 14 0 6 207.73 243.16 25.37 o 14 0 4 3017.50 3081.08 54.25 o 14 0 2 596.74 500.48 23.94 o 14 0 0 7851.70 7378.49 72.27 o 14 0 -2 886.60 972.30 26.91 o 14 0 -4 1998.07 2039.26 35.25 o 14 0 -6 9400.63 11078.66 112.46 o 14 0 -8 961.84 932.21 28.66 o 14 0 -10 756.66 804.37 31.74 o 14 0 -12 7379.21 7153.01 83.69 o 14 0 -14 1260.29 1277.17 43.60 o 14 0 -16 446.24 354.52 36.68 o 14 0 -18 25.15 15.71 43.60 o 12 0 -18 258.36 228.66 36.02 o 12 0 -16 51.07 29.87 39.43 o 12 0 -14 1.39 8.35 39.21 o 12 0 -12 2594.03 2649.02 53.05 o 12 0 -10 119.03 112.46 19.11 o 12 0 -8 17970.44 19173.44 176.16 o 12 0 -6 506.68 553.86 20.98 o 12 0 -4 12456.61 13404.13 126.85 o 12 0 -2 136.85 154.97 16.14 o 12 0 0 1957.01 1853.11 33.17 o 12 0 2 1100.73 941.11 27.46 o 12 0 4 1248.80 977.79 32.18 o 12 0 6 1254.98 1288.49 39.76 o 12 0 8 645.21 640.29 35.36 o 12 0 10 20.47 73.14 41.29 o 12 0 12 0.24 51.40 36.46 o 10 0 12 19.69 -7.36 41.95 o 10 0 10 1148.15 1175.80 48.10 o 10 0 8 24.05 -17.68 34.38 o 10 0 6 10638.82 10940.06 110.92 o 10 0 4 815.78 918.26 28.66 o 10 0 2 14940.07 15691.16 146.62 o 10 0 0 2970.75 2847.70 36.13 o 10 0 -2 6275.31 6290.32 62.38 o 10 0 -4 15283.90 16376.26 128.94 o 10 0 -6 6052.10 6358.75 63.26 o 10 0 -8 5356.09 5676.17 58.32 o 10 0 -10 602.12 567.91 26.25 o 10 0 -12 136.32 117.19 24.27 o 10 0 -14 55.56 13.95 39.10 o 10 0 -16 451.93 475.66 38.99 o 8 0 -16 1313.04 1340.33 52.17 o 8 0 -14 3599.82 3259.44 64.91 o 8 0 -12 3605.39 3557.95 60.29 o 8 0 -10 1348.55 1314.41 34.38 o 8 0 -8 460.01 505.09 21.97 o 8 0 -6 5570.69 6183.24 60.08 o 8 0 -4 2861.91 2779.05 32.62 o 8 0 -2 39776.39 38385.75 170.01 o 8 0 0 354.69 399.88 17.35 o 8 0 2 31982.98 29350.53 181.98 o 8 0 4 1941.58 2067.82 36.46 o 8 0 6 315.75 387.47 23.94 o 8 0 8 5435.28 5928.99 76.44 o 8 0 10 7105.36 7598.25 95.55 o 8 0 12 2414.17 2561.82 69.96 o 6 0 14 136.91 168.69 30.86 o 6 0 12 646.92 498.39 37.56 o 6 0 10 1790.26 1777.98 48.76 o 6 0 8 4023.11 3987.81 60.08 o 6 0 6 1811.08 1861.56 37.78 o 6 0 4 3440.06 3471.95 42.50 o 6 0 2 33914.27 31985.60 170.89 o 6 0 0 8022.74 7547.62 71.83 o 6 0 -2 376.85 416.90 14.28 o 6 0 -4 2835.53 2791.25 29.76 o 6 0 -6 6938.08 7473.38 72.05 o 6 0 -8 1606.25 1999.61 36.79 o 6 0 -10 10593.71 10933.69 105.98 o 6 0 -12 382.04 423.60 28.99 o 6 0 -14 1008.08 1047.09 42.94 o 6 0 -16 227.08 240.41 32.84 o 4 0 -16 154.09 160.24 32.29 o 4 0 -14 97.67 111.03 24.82 o 4 0 -12 110.89 77.43 42.06 o 4 0 -10 661.22 593.06 29.32 o 4 0 -8 5579.08 6512.39 63.15 o 4 0 -6 2705.25 2544.90 35.25 o 4 0 -4 14354.06 15320.50 107.19 o 4 0 -2 1711.37 1762.50 18.56 o 4 0 0 6754.41 6322.39 54.47 o 4 0 2 5026.71 5189.53 50.41 o 4 0 4 2264.84 2277.15 33.61 o 4 0 6 4237.46 4497.51 53.38 o 4 0 8 4713.33 5025.89 65.24 o 4 0 10 4774.38 5045.55 74.35 o 4 0 12 6.38 -44.26 44.26 o 4 0 14 102.41 100.93 30.53 o 2 0 14 38.03 14.17 43.93 o 2 0 12 1415.92 1502.43 47.55 o 2 0 10 63.30 44.26 37.45 o 2 0 8 14309.07 15257.35 149.58 o 2 0 6 161.39 211.20 16.91 o 2 0 4 13785.58 14581.58 119.38 o 2 0 2 15541.18 15616.70 93.02 o 2 0 0 2.29 15.38 11.09 o 2 0 -2 1130.93 1218.09 14.83 o 2 0 -4 7107.68 8003.95 79.73 o 2 0 -6 40949.36 45280.13 230.53 o 2 0 -8 8867.53 10462.64 102.80 o 2 0 -10 942.57 1080.37 35.80 o 2 0 -12 12.51 13.07 37.67 o 2 0 -14 1277.24 1344.83 53.16 o 2 0 -16 64.71 38.88 45.25 o 0 0 -16 312.67 371.87 37.78 o 0 0 -14 1345.42 1503.53 52.83 o 0 0 -12 2233.00 2268.36 53.92 o 0 0 -10 2515.72 2715.79 52.17 o 0 0 -8 2209.70 2346.12 42.28 o 0 0 -6 12.93 19.66 23.61 o 0 0 -4 35921.90 37552.50 175.94 o 0 0 -2 4089.53 4750.22 46.24 o 0 0 2 4089.53 4567.80 39.43 o 0 0 4 35921.90 38824.07 179.35 o 0 0 6 12.93 27.02 22.84 o 0 0 8 2209.70 2453.53 42.94 o 0 0 10 2515.72 2802.56 52.83 o 0 0 12 2233.00 2274.51 54.36 o 0 0 14 1345.42 1578.43 54.69 o 0 0 16 312.67 363.20 36.79 o -2 0 16 64.71 -3.84 41.29 o -2 0 14 1277.24 1287.06 50.30 o -2 0 12 12.51 44.26 36.57 o -2 0 10 942.57 1115.95 35.47 o -2 0 8 8867.53 10440.79 102.80 o -2 0 6 40949.36 44936.04 230.09 o -2 0 4 7107.68 8140.03 80.61 o -2 0 2 1130.93 1265.42 15.05 o -2 0 0 2.29 25.26 6.26 o -2 0 -2 15541.18 15511.71 93.13 o -2 0 -4 13785.58 14662.20 119.49 o -2 0 -6 161.39 187.80 17.68 o -2 0 -8 14309.07 15044.72 147.61 o -2 0 -10 63.30 37.23 38.99 o -2 0 -12 1415.92 1424.12 46.90 o -2 0 -14 38.03 71.28 25.92 o -4 0 -14 102.41 107.41 30.75 o -4 0 -12 6.38 -9.23 35.80 o -4 0 -10 4774.38 5013.70 74.13 o -4 0 -8 4713.33 5133.41 65.68 o -4 0 -6 4237.46 4384.94 52.39 o -4 0 -4 2264.84 2236.51 33.50 o -4 0 -2 5026.71 5462.12 57.66 o -4 0 0 6754.41 6438.92 54.91 o -4 0 2 1711.37 1790.61 18.56 o -4 0 4 14354.06 15516.98 107.74 o -4 0 6 2705.25 2580.27 35.80 o -4 0 8 5579.08 6543.81 67.65 o -4 0 10 661.22 567.15 29.43 o -4 0 12 110.89 87.09 22.84 o -4 0 14 97.67 64.69 42.39 o -4 0 16 154.09 163.42 33.28 o -6 0 16 227.08 254.36 33.39 o -6 0 14 1008.08 1154.50 43.38 o -6 0 12 382.04 420.86 29.21 o -6 0 10 10593.71 11176.19 107.08 o -6 0 8 1606.25 2053.10 36.68 o -6 0 6 6938.08 7635.70 73.36 o -6 0 4 2835.53 2874.38 30.09 o -6 0 2 376.85 397.35 14.72 o -6 0 0 8022.74 7720.27 73.58 o -6 0 -2 33914.27 33689.23 177.59 o -6 0 -4 3440.06 3684.47 44.48 o -6 0 -6 1811.08 1812.25 38.11 o -6 0 -8 4023.11 4147.83 62.38 o -6 0 -10 1790.26 1899.45 49.09 o -6 0 -12 646.92 694.43 39.76 o -6 0 -14 136.91 146.18 32.07 o -8 0 -12 2414.17 2627.27 72.05 o -8 0 -10 7105.36 7661.95 96.10 o -8 0 -8 5435.28 5788.97 76.99 o -8 0 -6 315.75 374.29 24.60 o -8 0 -4 1941.58 2115.15 37.89 o -8 0 -2 31982.98 30645.28 188.79 o -8 0 0 354.69 416.90 18.12 o -8 0 2 39776.39 39985.82 176.05 o -8 0 4 2861.91 2948.19 33.94 o -8 0 6 5570.69 6392.24 62.49 o -8 0 8 460.01 503.78 21.53 o -8 0 10 1348.55 1333.41 36.57 o -8 0 12 3605.39 3795.83 63.15 o -8 0 14 3599.82 3473.82 67.76 o -8 0 16 1313.04 1397.44 55.24 o -10 0 16 451.93 506.74 38.22 o -10 0 14 55.56 77.32 38.77 o -10 0 12 136.32 163.53 23.61 o -10 0 10 602.12 607.89 26.80 o -10 0 8 5356.09 5875.29 60.08 o -10 0 6 6052.10 6748.85 65.90 o -10 0 4 15283.90 17168.11 133.33 o -10 0 2 6275.31 6548.42 64.14 o -10 0 0 2970.75 2971.91 37.45 o -10 0 -2 14940.07 16380.32 151.45 o -10 0 -4 815.78 945.17 29.54 o -10 0 -6 10638.82 11637.35 114.88 o -10 0 -8 24.05 -38.33 38.33 o -10 0 -10 1148.15 1199.20 49.31 o -10 0 -12 19.69 -3.73 41.29 o -12 0 -12 0.24 65.02 44.15 o -12 0 -10 20.47 -34.16 43.82 o -12 0 -8 645.21 688.17 35.03 o -12 0 -6 1254.98 1344.83 41.08 o -12 0 -4 1248.80 1052.91 32.95 o -12 0 -2 1100.73 1009.42 29.10 o -12 0 0 1957.01 1958.10 34.16 o -12 0 2 136.85 168.91 15.92 o -12 0 4 12456.61 13960.95 130.58 o -12 0 6 506.68 566.38 22.18 o -12 0 8 17970.44 19333.89 179.02 o -12 0 10 119.03 127.18 19.66 o -12 0 12 2594.03 2716.78 55.13 o -12 0 14 1.39 56.89 37.78 o -12 0 16 51.07 13.62 44.81 o -12 0 18 258.36 201.97 35.80 o -14 0 18 25.15 -40.31 51.51 o -14 0 16 446.24 460.72 36.68 o -14 0 14 1260.29 1285.08 44.37 o -14 0 12 7379.21 7708.85 88.08 o -14 0 10 756.66 857.53 31.96 o -14 0 8 961.84 995.36 29.76 o -14 0 6 9400.63 11668.87 116.53 o -14 0 4 1998.07 2109.44 36.02 o -14 0 2 886.60 1011.50 27.57 o -14 0 0 7851.70 7870.73 81.93 o -14 0 -2 596.74 542.54 25.04 o -14 0 -4 3017.50 3199.03 55.79 o -14 0 -6 207.73 202.96 27.13 o -14 0 -8 58.30 62.49 44.15 o -14 0 -10 300.10 344.86 36.13 o -16 0 -10 260.73 351.45 36.02 o -16 0 -8 940.36 962.41 45.69 o -16 0 -6 117.83 120.59 24.49 o -16 0 -4 38.18 -7.36 38.22 o -16 0 -2 120.23 117.51 22.29 o -16 0 0 6491.88 6235.41 68.64 o -16 0 2 472.04 461.93 22.18 o -16 0 4 18877.29 20059.19 182.09 o -16 0 6 221.62 294.34 20.32 o -16 0 8 310.51 355.18 23.50 o -16 0 10 16.37 4.17 36.24 o -16 0 12 5831.90 6014.11 79.08 o -16 0 14 0.56 -2.86 38.66 o -16 0 16 1398.36 1381.07 51.95 o -16 0 18 638.79 674.45 47.77 o -18 0 18 1187.69 1231.38 56.89 o -18 0 16 514.93 350.68 39.76 o -18 0 14 36.54 53.16 40.97 o -18 0 12 4277.16 4361.99 70.07 o -18 0 10 4667.26 4976.80 68.75 o -18 0 8 2469.61 2592.24 48.32 o -18 0 6 4855.74 4824.58 60.73 o -18 0 4 3072.50 3219.79 50.30 o -18 0 2 3086.55 3020.12 50.74 o -18 0 0 175.14 168.69 23.50 o -18 0 -2 138.62 188.46 24.71 o -18 0 -4 680.77 729.25 37.12 o -18 0 -6 340.30 380.66 33.28 o -18 0 -8 674.17 766.70 46.24 o -20 0 -8 145.95 53.27 54.25 o -20 0 -6 1864.19 1966.67 63.48 o -20 0 -4 2855.90 2811.78 62.82 o -20 0 -2 2976.78 3117.87 61.06 o -20 0 0 235.39 268.31 25.04 o -20 0 2 476.01 519.37 28.77 o -20 0 4 393.35 441.72 25.92 o -20 0 6 2090.86 2164.25 46.46 o -20 0 8 262.80 263.14 24.82 o -20 0 10 3574.98 3647.02 62.38 o -20 0 12 81.09 105.32 24.60 o -20 0 14 21.27 15.38 40.31 o -20 0 16 73.69 92.03 49.31 o -20 0 18 19.06 -50.52 50.52 o -22 0 16 334.57 317.40 35.14 o -22 0 14 813.62 758.46 41.29 o -22 0 12 338.20 286.76 30.53 o -22 0 10 1646.16 1647.95 45.91 o -22 0 8 379.80 409.43 29.32 o -22 0 6 937.32 858.52 35.69 o -22 0 4 453.12 456.44 30.20 o -22 0 2 12221.81 12253.37 118.61 o -22 0 0 373.59 381.54 30.75 o -22 0 -2 709.29 766.04 35.80 o -22 0 -4 58.97 64.58 41.84 o -22 0 -6 224.91 223.50 30.64 o -24 0 -4 17.90 -29.98 45.69 o -24 0 -2 149.48 171.33 30.09 o -24 0 0 1096.89 1094.64 42.28 o -24 0 2 1316.98 1318.36 42.83 o -24 0 4 1158.66 1205.02 41.08 o -24 0 6 514.11 583.07 32.51 o -24 0 8 624.49 618.87 34.82 o -24 0 10 33.20 60.51 36.68 o -24 0 12 70.29 62.82 25.37 o -24 0 14 599.80 607.45 40.75 o -24 0 16 943.10 853.13 48.32 o -26 0 16 141.21 121.80 33.72 o -26 0 14 26.24 -20.98 46.90 o -26 0 12 85.55 138.05 29.76 o -26 0 10 1175.45 1123.42 42.72 o -26 0 8 1631.02 1536.04 48.10 o -26 0 6 863.00 741.99 37.23 o -26 0 4 2187.70 2167.21 54.91 o -26 0 2 232.23 215.48 28.23 o -26 0 0 34.64 41.51 27.13 o -26 0 -2 197.74 200.76 32.62 o -26 0 -4 16.87 37.12 39.87 o -28 0 -2 85.18 102.80 31.96 o -28 0 0 1178.82 1254.66 56.23 o -28 0 2 43.06 76.11 25.48 o -28 0 4 3.81 -35.47 42.61 o -28 0 6 22.44 28.12 43.05 o -28 0 8 399.99 469.18 34.92 o -28 0 10 526.75 482.03 36.35 o -28 0 12 1030.10 1057.08 48.21 o -28 0 14 238.20 216.80 33.50 o -28 0 16 100.82 102.69 29.21 o -30 0 14 243.61 154.31 35.69 o -30 0 12 450.17 376.16 38.55 o -30 0 10 4.04 76.88 39.87 o -30 0 8 17.55 37.67 38.33 o -30 0 6 413.40 373.85 36.24 o -30 0 4 390.10 391.31 39.21 o -30 0 2 28.07 75.56 45.69 o -30 0 0 438.75 433.49 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