data_2239741 _cell_angle_alpha 90.000 _cell_angle_beta 95.542 _cell_angle_gamma 90.000 _cell_length_a 22.7542 _cell_length_b 9.7540 _cell_length_c 14.0139 _exptl_crystal_F_000 1856.00 _reflns_d_resolution_high 0.8000 _[local]_cod_data_source_file wm0005Isup2.hkl _[local]_cod_data_source_block I _shelx_title ' CHI8-nrb in C2/c #15' _shelx_refln_list_code 4 _shelx_f_calc_maximum 792.16 _shelx_f_squared_multiplier 1.000 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' 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 0 0 482752.88 481215.00 1936.16 o 6 0 0 95433.27 97922.77 474.83 o 8 0 0 165378.91 165954.84 1264.85 o 10 0 0 6080.30 5772.76 91.88 o 12 0 0 126588.20 122861.43 1624.89 o 14 0 0 58515.05 59274.99 568.43 o 16 0 0 76159.98 76597.02 984.08 o 18 0 0 40911.83 41717.01 502.81 o 20 0 0 27006.37 28326.36 352.12 o 22 0 0 14532.37 15766.15 324.70 o 24 0 0 24080.14 25780.60 516.24 o 26 0 0 19535.64 20371.17 474.55 o 28 0 0 8375.35 8241.45 488.62 o 3 1 0 38662.19 40132.92 175.02 o 5 1 0 698.84 922.47 18.11 o 7 1 0 43.19 78.42 9.24 o 9 1 0 8639.54 8161.13 86.02 o 11 1 0 1797.77 1755.57 38.23 o 13 1 0 1264.35 1310.07 52.70 o 15 1 0 831.12 738.45 28.25 o 17 1 0 2052.21 1998.86 79.79 o 19 1 0 426.29 282.22 35.97 o 21 1 0 6068.10 6258.75 128.07 o 23 1 0 36.78 14.87 51.56 o 25 1 0 407.81 453.12 105.86 o 27 1 0 145.37 137.45 85.98 o 0 2 0 445286.81 458998.75 1785.55 o 2 2 0 11645.82 12508.60 66.50 o 4 2 0 627524.12 635979.56 1674.55 o 6 2 0 252.22 251.26 12.94 o 8 2 0 183438.31 179574.38 1031.77 o 10 2 0 39872.95 39245.49 200.17 o 12 2 0 94353.88 91844.55 687.59 o 14 2 0 26686.62 26204.53 242.21 o 16 2 0 47074.73 45995.77 467.49 o 18 2 0 24609.48 24866.90 230.97 o 20 2 0 29933.36 30960.00 344.24 o 22 2 0 21948.48 22577.97 268.92 o 24 2 0 13451.81 13603.49 229.41 o 26 2 0 17203.86 17726.96 344.33 o 1 3 0 10868.15 11006.47 69.26 o 3 3 0 61045.51 64334.59 288.28 o 5 3 0 11287.44 10792.59 70.94 o 7 3 0 17308.16 17191.55 109.13 o 9 3 0 47486.10 45991.11 477.47 o 11 3 0 1365.95 1418.02 33.80 o 13 3 0 14126.97 13369.04 117.33 o 15 3 0 362.50 284.24 20.46 o 17 3 0 22465.32 21743.30 222.52 o 19 3 0 1305.38 1148.56 59.37 o 21 3 0 15042.33 15359.01 281.93 o 23 3 0 1082.97 841.02 68.18 o 25 3 0 10006.15 9974.73 217.56 o 27 3 0 28.36 -18.47 90.32 o 0 4 0 62509.40 64140.68 400.54 o 2 4 0 4736.48 4839.82 57.54 o 4 4 0 153625.02 157538.23 595.92 o 6 4 0 143.52 164.99 27.77 o 8 4 0 138218.30 136082.89 635.85 o 10 4 0 16139.86 14882.81 126.98 o 12 4 0 29280.25 28123.33 199.14 o 14 4 0 10770.10 10334.39 119.26 o 16 4 0 25765.76 25194.12 219.92 o 18 4 0 10246.87 10180.51 144.52 o 20 4 0 22513.55 22831.29 306.54 o 22 4 0 16009.86 16416.26 256.30 o 24 4 0 4223.76 4090.62 147.62 o 26 4 0 7937.21 7730.95 237.44 o 1 5 0 69669.40 70042.26 522.28 o 3 5 0 25035.81 25350.36 186.26 o 5 5 0 71000.00 71757.28 410.18 o 7 5 0 36607.63 38496.16 236.55 o 9 5 0 29077.39 27972.98 198.52 o 11 5 0 13712.15 12508.48 163.29 o 13 5 0 68306.09 64739.28 880.92 o 15 5 0 1554.09 1397.01 55.66 o 17 5 0 34846.66 33915.28 295.45 o 19 5 0 563.96 514.39 65.63 o 21 5 0 21619.16 21714.38 333.95 o 23 5 0 261.31 36.35 92.91 o 25 5 0 17220.20 18060.45 342.94 o 0 6 0 48318.83 51391.32 998.85 o 2 6 0 4.54 -31.22 31.22 o 4 6 0 15767.38 15162.97 176.44 o 6 6 0 289.50 241.29 28.56 o 8 6 0 6880.61 6836.55 96.42 o 10 6 0 256.65 218.99 26.90 o 12 6 0 12857.53 13906.81 221.21 o 14 6 0 3306.07 3087.20 116.05 o 16 6 0 10325.82 10449.40 189.33 o 18 6 0 3472.94 3567.92 134.52 o 20 6 0 2561.41 2410.65 136.14 o 22 6 0 2061.96 2147.94 134.46 o 24 6 0 2248.33 2239.12 146.11 o 1 7 0 85328.84 86855.70 948.88 o 3 7 0 45314.00 46954.51 443.08 o 5 7 0 56228.29 55313.90 500.74 o 7 7 0 13118.93 12986.61 169.93 o 9 7 0 45157.80 45224.38 443.75 o 11 7 0 9982.80 10024.41 174.24 o 13 7 0 49541.57 49595.06 505.19 o 15 7 0 1473.91 1218.98 92.56 o 17 7 0 42690.47 42520.48 459.20 o 19 7 0 599.88 494.69 86.24 o 21 7 0 23366.86 22785.57 408.64 o 23 7 0 20.47 -87.35 111.18 o 0 8 0 1056.65 1142.87 81.65 o 2 8 0 801.67 832.39 59.44 o 4 8 0 255.29 219.65 48.75 o 6 8 0 76.28 72.32 46.59 o 8 8 0 103.78 181.94 45.47 o 10 8 0 600.53 435.38 54.46 o 12 8 0 2013.04 1866.93 108.00 o 14 8 0 67.83 99.81 62.92 o 16 8 0 3.65 207.91 83.37 o 18 8 0 230.72 191.88 98.93 o 20 8 0 156.17 215.48 141.37 o 1 9 0 27073.56 27840.01 351.13 o 3 9 0 33160.71 33268.91 389.01 o 5 9 0 41420.41 41008.63 574.71 o 7 9 0 14711.24 14828.26 236.56 o 9 9 0 50016.30 50458.95 570.22 o 11 9 0 1578.71 1354.23 96.55 o 13 9 0 28920.69 28344.52 411.04 o 15 9 0 2962.99 2700.76 147.22 o 17 9 0 21380.53 20968.55 396.01 o 19 9 0 912.87 654.23 109.05 o 0 10 0 9907.54 10238.11 310.60 o 2 10 0 148.76 -59.27 67.56 o 4 10 0 3996.25 3979.70 139.95 o 6 10 0 141.32 35.94 60.66 o 8 10 0 1219.63 1291.28 107.17 o 10 10 0 112.49 94.90 76.75 o 12 10 0 3612.89 3524.20 149.04 o 14 10 0 839.00 587.38 93.04 o 16 10 0 2600.99 2653.10 188.22 o 1 11 0 11995.75 12316.58 257.68 o 3 11 0 10416.97 10450.01 236.80 o 5 11 0 18644.53 18683.90 356.73 o 7 11 0 5613.82 5151.54 194.51 o 9 11 0 23437.95 23348.71 524.42 o 11 11 0 2468.67 2603.71 150.89 o 0 12 0 11183.87 10926.78 464.24 o 2 12 0 92.13 -95.00 95.00 o 4 12 0 6280.97 6075.86 215.78 o -27 1 1 17343.13 19001.28 395.74 o -25 1 1 18601.63 18674.34 313.62 o -23 1 1 14837.30 15339.20 229.24 o -21 1 1 28203.29 28509.31 257.16 o -19 1 1 22887.59 22491.54 324.87 o -17 1 1 55965.76 55375.51 530.37 o -15 1 1 19581.71 18698.42 155.52 o -13 1 1 165826.81 169273.16 1261.74 o -11 1 1 2725.12 2562.71 55.11 o -9 1 1 205343.81 205827.38 814.27 o -7 1 1 148.33 165.10 10.11 o -5 1 1 312093.16 310266.06 923.77 o -3 1 1 725.02 958.31 15.82 o 1 1 1 699.58 773.72 74.54 o 3 1 1 146435.19 150197.16 562.10 o 5 1 1 41519.85 41093.50 193.44 o 7 1 1 105692.16 102607.15 429.70 o 9 1 1 21854.89 21218.75 151.52 o 11 1 1 131383.36 130183.15 518.19 o 13 1 1 49047.01 49183.67 285.77 o 15 1 1 80867.62 81520.29 462.51 o 17 1 1 48072.80 48522.73 466.56 o 19 1 1 27601.84 27371.84 268.76 o 21 1 1 27308.51 28792.19 327.98 o 23 1 1 23725.71 24500.57 286.94 o 25 1 1 22863.35 23657.76 365.60 o 27 1 1 9793.19 9517.75 259.13 o -28 2 1 2.43 -40.42 101.97 o -26 2 1 2421.53 2723.30 163.77 o -24 2 1 928.51 725.95 67.38 o -22 2 1 10969.35 11161.06 185.47 o -20 2 1 1131.34 1067.80 55.58 o -18 2 1 14063.50 14264.86 150.22 o -16 2 1 2013.56 1869.03 46.72 o -14 2 1 4632.62 4435.88 72.76 o -12 2 1 76.38 201.27 20.47 o -10 2 1 84766.68 88074.03 354.32 o -8 2 1 1002.69 902.84 21.95 o -6 2 1 41819.34 41641.94 161.32 o -4 2 1 264553.66 273674.56 766.40 o -2 2 1 27443.65 28579.29 119.57 o 0 2 1 30661.66 32172.88 134.78 o 2 2 1 4896.19 4962.06 38.45 o 4 2 1 756.26 742.51 18.66 o 6 2 1 12771.90 12513.75 78.71 o 8 2 1 21020.97 20464.08 125.63 o 10 2 1 252.25 234.09 21.23 o 12 2 1 7836.22 7454.48 92.17 o 14 2 1 294.77 275.42 17.70 o 16 2 1 8260.63 7701.03 200.63 o 18 2 1 2914.25 2679.82 71.49 o 20 2 1 20883.99 21558.07 251.09 o 22 2 1 399.37 287.35 47.20 o 24 2 1 8993.64 9001.02 205.77 o 26 2 1 645.09 577.25 103.54 o -27 3 1 8271.23 8148.61 267.02 o -25 3 1 7811.51 7561.84 221.93 o -23 3 1 18554.89 19466.71 290.02 o -21 3 1 24563.70 24138.50 278.34 o -19 3 1 13550.32 13512.17 172.88 o -17 3 1 45118.76 44258.83 562.35 o -15 3 1 7578.37 7671.14 85.16 o -13 3 1 56723.57 54866.31 281.27 o -11 3 1 5163.87 4441.63 52.89 o -9 3 1 216258.70 218783.88 750.57 o -7 3 1 2976.23 2532.76 40.32 o -5 3 1 320808.81 328268.47 969.74 o -3 3 1 11205.19 12288.71 79.96 o -1 3 1 76631.04 77185.64 273.55 o 1 3 1 554.58 551.86 15.12 o 3 3 1 188146.19 193127.92 605.98 o 5 3 1 14156.21 14322.94 82.94 o 7 3 1 162887.89 159436.42 1130.49 o 9 3 1 61385.48 60754.46 470.06 o 11 3 1 57986.80 55743.70 281.36 o 13 3 1 23193.39 22542.84 164.45 o 15 3 1 35034.04 34618.98 245.12 o 17 3 1 12837.18 12554.18 177.58 o 19 3 1 30714.21 31165.37 299.93 o 21 3 1 25834.00 26839.22 438.16 o 23 3 1 7986.22 7891.54 191.53 o 25 3 1 23005.14 24142.33 311.55 o 27 3 1 5435.17 5507.05 207.75 o -26 4 1 11928.36 12329.51 300.39 o -24 4 1 63.33 -45.17 84.55 o -22 4 1 21962.98 22094.53 295.29 o -20 4 1 352.53 182.85 56.64 o -18 4 1 27259.39 26521.16 238.43 o -16 4 1 1750.62 1562.42 60.56 o -14 4 1 61553.98 59801.80 471.32 o -12 4 1 11146.41 10414.70 129.30 o -10 4 1 45029.69 44230.68 275.02 o -8 4 1 84651.23 86714.74 471.60 o -6 4 1 119551.85 125140.38 601.29 o -4 4 1 35237.21 34524.21 198.57 o -2 4 1 80529.49 83724.65 337.61 o 0 4 1 53041.49 53211.52 224.55 o 2 4 1 39385.51 40139.46 255.84 o 4 4 1 69178.26 69674.27 346.11 o 6 4 1 9661.08 9175.23 113.89 o 8 4 1 47778.13 45450.08 490.97 o 10 4 1 6941.53 6374.80 96.39 o 12 4 1 38261.95 36283.80 284.93 o 14 4 1 3700.34 3355.29 65.11 o 16 4 1 36266.32 34596.13 292.79 o 18 4 1 27.35 -14.81 38.31 o 20 4 1 23383.55 23714.63 317.85 o 22 4 1 684.10 580.90 66.67 o 24 4 1 19048.02 19502.90 314.54 o 26 4 1 478.20 171.95 77.21 o -25 5 1 2605.12 2620.41 153.41 o -23 5 1 4900.13 5067.20 190.49 o -21 5 1 10326.34 10402.59 313.83 o -19 5 1 4853.08 4807.92 135.58 o -17 5 1 19573.39 19218.77 212.59 o -15 5 1 3481.24 3240.79 79.95 o -13 5 1 19879.73 18810.86 186.03 o -11 5 1 9926.99 9634.39 116.29 o -9 5 1 64599.78 63711.43 428.42 o -7 5 1 13471.68 12784.25 161.27 o -5 5 1 100006.61 100709.15 821.55 o -3 5 1 851.45 917.24 30.45 o -1 5 1 78064.60 80308.76 433.41 o 1 5 1 2918.51 3328.87 110.17 o 3 5 1 56324.19 56429.03 441.06 o 5 5 1 3535.31 3508.31 60.17 o 7 5 1 36215.36 34577.49 261.68 o 9 5 1 19742.86 19575.08 209.30 o 11 5 1 26610.77 24818.16 357.68 o 13 5 1 6681.82 6516.32 113.74 o 15 5 1 12424.13 12121.51 158.56 o 17 5 1 8691.04 8477.76 136.95 o 19 5 1 14600.55 14765.25 235.76 o 21 5 1 9906.43 10201.24 207.98 o 23 5 1 3188.39 3005.03 123.73 o 25 5 1 6857.82 7541.29 225.42 o -24 6 1 409.11 97.30 89.38 o -22 6 1 18474.33 18293.29 432.12 o -20 6 1 293.04 105.97 85.77 o -18 6 1 45127.08 44325.02 524.42 o -16 6 1 130.55 106.87 55.61 o -14 6 1 59835.36 58690.58 513.48 o -12 6 1 27281.23 26819.81 297.07 o -10 6 1 57951.41 56323.63 440.98 o -8 6 1 36440.29 36269.92 293.24 o -6 6 1 70069.64 71405.46 592.24 o -4 6 1 31308.70 31480.53 251.46 o -2 6 1 106960.77 107740.88 737.84 o 0 6 1 85148.27 87169.24 765.55 o 2 6 1 44627.95 45800.20 528.03 o 4 6 1 75780.28 75322.47 614.28 o 6 6 1 9356.57 9086.46 113.02 o 8 6 1 43366.51 42225.64 363.37 o 10 6 1 14249.62 13871.78 202.26 o 12 6 1 62064.39 61191.29 546.78 o 14 6 1 2154.38 2074.60 93.40 o 16 6 1 50054.82 50343.33 422.22 o 18 6 1 596.00 345.50 65.49 o 20 6 1 25482.87 25615.92 385.71 o 22 6 1 7.68 -40.63 63.85 o 24 6 1 20849.96 21621.77 433.81 o -23 7 1 114.86 155.83 88.10 o -21 7 1 134.25 135.87 116.07 o -19 7 1 572.86 733.03 93.44 o -17 7 1 1881.88 1648.77 133.06 o -15 7 1 3055.78 2832.82 132.53 o -13 7 1 12214.36 12029.42 215.91 o -11 7 1 2181.53 2254.10 88.02 o -9 7 1 3866.65 3896.12 104.64 o -7 7 1 1933.78 1928.39 70.54 o -5 7 1 4398.67 4415.87 102.74 o -3 7 1 1189.83 1093.44 52.58 o -1 7 1 23796.63 23708.85 282.22 o 1 7 1 998.66 876.94 50.13 o 3 7 1 2886.78 2442.84 95.87 o 5 7 1 5878.83 5751.29 112.70 o 7 7 1 1588.98 1483.16 58.50 o 9 7 1 519.87 454.96 44.22 o 11 7 1 4449.59 4272.77 124.84 o 13 7 1 2838.49 2684.11 120.86 o 15 7 1 6583.77 6475.58 188.30 o 17 7 1 2107.54 2015.71 103.32 o 19 7 1 36.63 20.68 78.42 o 21 7 1 669.94 449.62 97.31 o -20 8 1 921.50 994.07 133.57 o -18 8 1 26241.34 25396.00 425.87 o -16 8 1 3791.51 3420.85 153.39 o -14 8 1 37853.56 36842.95 464.84 o -12 8 1 3041.86 2866.53 115.89 o -10 8 1 53294.16 52595.18 460.02 o -8 8 1 16899.24 16737.10 216.80 o -6 8 1 58280.64 58538.41 481.11 o -4 8 1 45730.42 46144.17 408.61 o -2 8 1 41026.38 40917.46 678.24 o 0 8 1 43878.53 43505.00 559.76 o 2 8 1 31950.16 32453.82 403.70 o 4 8 1 40347.38 39996.87 457.53 o 6 8 1 18088.77 18251.58 264.19 o 8 8 1 53126.71 54994.41 514.61 o 10 8 1 3648.62 3461.27 118.73 o 12 8 1 44771.68 44282.74 502.93 o 14 8 1 849.12 689.37 83.33 o 16 8 1 28883.67 29284.94 546.41 o 18 8 1 265.81 154.29 96.48 o 20 8 1 26369.17 26603.34 685.71 o -19 9 1 3.97 -146.81 146.81 o -17 9 1 535.02 627.85 119.10 o -15 9 1 88.63 49.54 77.07 o -13 9 1 427.01 304.30 79.56 o -11 9 1 52.52 -25.17 58.85 o -9 9 1 148.22 203.05 64.64 o -7 9 1 0.35 -51.08 51.08 o -5 9 1 2002.53 1900.03 90.24 o -3 9 1 1945.55 1886.13 94.31 o -1 9 1 2900.39 3118.77 145.03 o 1 9 1 5.54 -64.75 64.75 o 3 9 1 437.49 404.14 54.21 o 5 9 1 6.97 -54.73 54.73 o 7 9 1 1128.05 1063.85 72.13 o 9 9 1 15.84 -73.00 73.00 o 11 9 1 37.62 18.05 72.45 o 13 9 1 431.67 315.15 81.48 o 15 9 1 937.04 891.03 100.90 o 17 9 1 32.67 -102.12 102.12 o -16 10 1 2315.76 2065.60 139.50 o -14 10 1 17190.75 16114.87 409.24 o -12 10 1 2777.07 2431.17 158.46 o -10 10 1 31415.47 31349.39 488.98 o -8 10 1 8437.35 8441.91 262.50 o -6 10 1 26059.78 26369.59 363.51 o -4 10 1 21435.54 21824.53 327.66 o -2 10 1 17020.44 16909.41 299.71 o 0 10 1 13450.36 13467.49 254.11 o 2 10 1 15000.35 14692.98 264.56 o 4 10 1 26527.29 26851.67 363.57 o 6 10 1 9509.00 9583.11 241.64 o 8 10 1 39012.32 39587.09 517.56 o 10 10 1 1235.62 1027.36 97.87 o 12 10 1 19652.21 19861.43 377.55 o 14 10 1 761.89 452.69 94.67 o -11 11 1 13.22 -31.65 85.40 o -9 11 1 3034.69 3333.80 163.58 o -7 11 1 333.21 183.34 79.88 o -5 11 1 5663.11 5459.31 194.37 o -3 11 1 421.00 392.25 97.06 o -1 11 1 12457.13 12425.43 257.36 o 1 11 1 599.66 616.38 77.72 o 3 11 1 8242.16 8647.28 240.25 o 5 11 1 1799.08 1605.39 116.23 o 7 11 1 2934.85 3168.19 157.80 o 9 11 1 741.46 611.12 118.62 o 11 11 1 8258.63 7637.65 240.39 o -4 12 1 3296.00 3053.88 158.66 o -2 12 1 7614.35 7595.37 239.70 o 0 12 1 10764.83 10644.93 277.72 o 2 12 1 3771.81 3439.95 167.29 o 4 12 1 11762.35 11800.64 358.40 o -28 0 2 20181.40 21267.61 600.32 o -26 0 2 18350.92 18821.07 542.21 o -24 0 2 10303.11 10365.46 322.14 o -22 0 2 31196.61 33025.38 479.34 o -20 0 2 16586.90 16017.17 226.59 o -18 0 2 40121.24 39977.14 406.01 o -16 0 2 22417.65 20721.50 298.17 o -14 0 2 223944.33 227137.69 1509.61 o -12 0 2 28644.69 29641.85 235.57 o -10 0 2 222141.38 219902.52 1080.55 o -8 0 2 138.39 159.82 18.62 o -6 0 2 141778.64 137166.56 1110.79 o -4 0 2 11775.93 11529.60 101.94 o -2 0 2 207406.91 212576.58 1696.99 o 0 0 2 12206.98 12273.31 132.29 o 2 0 2 140385.02 144671.30 654.77 o 4 0 2 41498.24 43092.32 189.38 o 6 0 2 136930.66 137365.98 535.37 o 8 0 2 4499.43 4070.28 58.12 o 10 0 2 124912.57 121477.05 818.90 o 12 0 2 59168.87 57946.34 464.35 o 14 0 2 122559.31 122429.77 1237.42 o 16 0 2 92077.95 94839.73 1197.37 o 18 0 2 26752.22 27087.63 378.35 o 20 0 2 80795.58 82761.35 1127.54 o 22 0 2 34405.75 35303.50 726.48 o 24 0 2 22190.83 23310.52 391.59 o 26 0 2 5708.02 6062.71 320.42 o -27 1 2 417.72 759.30 133.25 o -25 1 2 329.91 314.94 78.46 o -23 1 2 2143.96 2311.23 105.32 o -21 1 2 278.87 156.24 45.67 o -19 1 2 2179.64 2374.31 61.54 o -17 1 2 4813.05 4801.58 74.99 o -15 1 2 955.73 1293.83 42.29 o -13 1 2 91.19 275.24 28.95 o -11 1 2 14231.09 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