data_2240143 _cell_angle_alpha 94.833 _cell_angle_beta 95.014 _cell_angle_gamma 110.605 _cell_length_a 15.8218 _cell_length_b 15.9933 _cell_length_c 18.8064 _exptl_crystal_F_000 2246.00 _reflns_d_resolution_high 0.8393 _[local]_cod_data_source_file rz5135Isup2.hkl _[local]_cod_data_source_block I _shelx_title ' x in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 687.27 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' 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 4828.24 4703.56 108.41 o 3 0 0 32405.17 33356.70 575.42 o 4 0 0 25882.78 24300.13 450.35 o 5 0 0 993.84 1071.32 166.26 o 6 0 0 418.77 557.09 130.12 o 7 0 0 1092.54 1617.45 100.58 o 8 0 0 45348.05 44340.85 825.05 o 9 0 0 19.30 21.36 36.84 o 10 0 0 222.50 214.54 51.75 o 11 0 0 3.26 -16.53 40.35 o 12 0 0 1608.25 1766.76 127.91 o 13 0 0 4198.23 3506.77 518.07 o 14 0 0 6837.69 7411.60 327.09 o 15 0 0 7.09 86.00 88.40 o 16 0 0 427.02 417.04 154.21 o 17 0 0 2428.25 2278.84 240.08 o -17 1 0 5.18 204.75 112.15 o -16 1 0 6207.43 6661.93 580.72 o -15 1 0 352.25 368.78 107.30 o -14 1 0 21.93 -26.77 76.62 o -13 1 0 5859.00 6259.22 287.57 o -12 1 0 15269.63 15552.69 342.54 o -11 1 0 31.87 67.61 84.02 o -10 1 0 4442.32 3998.83 144.55 o -9 1 0 1163.72 1012.87 149.40 o -8 1 0 3171.46 2944.06 133.14 o -7 1 0 50979.18 50825.86 906.42 o -6 1 0 1980.08 2217.11 127.71 o -5 1 0 5009.66 5416.26 153.68 o -4 1 0 3092.90 3892.78 115.76 o -3 1 0 18938.39 19618.99 352.09 o -2 1 0 8.82 34.27 15.05 o 1 1 0 2121.84 1426.29 115.66 o 2 1 0 7096.83 7194.70 163.15 o 3 1 0 1.92 25.30 26.63 o 4 1 0 3087.15 3450.97 243.37 o 5 1 0 362.06 320.94 57.83 o 6 1 0 7.89 29.28 53.47 o 7 1 0 101508.61 98608.73 1905.39 o 8 1 0 28387.67 28775.51 486.43 o 9 1 0 9059.95 9042.94 236.76 o 10 1 0 654.00 670.95 76.47 o 11 1 0 1266.80 1414.39 148.22 o 12 1 0 13239.59 12727.77 309.15 o 13 1 0 1294.85 1518.80 171.86 o 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1100.94 1085.17 89.12 o 10 2 0 523.49 421.19 65.48 o 11 2 0 5268.87 5046.99 184.12 o 12 2 0 1236.23 1358.72 115.39 o 13 2 0 10842.06 10146.82 450.60 o 14 2 0 946.55 1165.08 231.32 o 15 2 0 254.92 222.43 110.71 o 16 2 0 119.26 127.03 108.89 o -18 3 0 5649.21 5733.72 334.07 o -17 3 0 10340.88 10163.33 424.94 o -16 3 0 260.23 250.83 106.98 o -15 3 0 5026.32 4809.69 409.63 o -14 3 0 2098.15 2123.91 298.79 o -13 3 0 13.49 36.26 93.97 o -12 3 0 1164.27 1128.14 119.17 o -11 3 0 5681.83 5785.70 233.73 o -10 3 0 13764.02 14432.07 360.77 o -9 3 0 17498.95 18399.77 413.06 o -8 3 0 157.61 140.83 45.91 o -7 3 0 5102.32 4830.37 158.43 o -6 3 0 74128.91 77139.58 1287.62 o -5 3 0 96173.42 97206.35 1978.29 o -4 3 0 807.28 1281.91 91.57 o -3 3 0 49606.08 54418.59 1267.45 o -2 3 0 8697.76 10829.47 214.36 o -1 3 0 14864.57 16110.96 288.15 o 0 3 0 28485.17 28666.36 403.33 o 1 3 0 1812.38 1364.74 95.20 o 2 3 0 23762.09 24684.44 369.74 o 3 3 0 1423.72 1173.65 62.05 o 4 3 0 955.75 797.84 58.66 o 5 3 0 10393.26 11629.02 343.10 o 6 3 0 65421.83 64432.99 929.74 o 7 3 0 27961.93 29492.89 498.92 o 8 3 0 7566.88 7067.45 389.03 o 9 3 0 1328.40 1129.11 128.69 o 10 3 0 614.60 621.42 80.10 o 11 3 0 6278.11 5807.14 299.87 o 12 3 0 6253.52 6457.21 221.94 o 13 3 0 89.54 -66.76 69.30 o 14 3 0 8411.52 8442.96 469.87 o 15 3 0 5237.09 5277.04 316.92 o 16 3 0 467.68 368.48 151.81 o -18 4 0 2233.47 1924.76 226.13 o -17 4 0 61.82 -39.40 86.45 o -16 4 0 5280.77 5126.86 303.61 o -15 4 0 5857.25 6116.53 301.22 o -14 4 0 0.46 -36.70 65.86 o -13 4 0 2166.68 2049.14 127.75 o -12 4 0 4253.90 4034.52 310.84 o -11 4 0 1050.15 1023.48 101.90 o -10 4 0 33616.34 32751.75 1118.06 o -9 4 0 3.94 -33.57 33.57 o -8 4 0 2304.69 2137.36 132.53 o -7 4 0 36252.02 36452.57 670.67 o -6 4 0 104019.25 104680.86 1717.12 o -5 4 0 24132.56 25696.06 669.87 o -4 4 0 216.87 385.54 62.65 o -3 4 0 3275.99 3584.19 112.30 o -2 4 0 2916.47 3781.51 90.72 o -1 4 0 4257.37 3727.10 83.59 o 0 4 0 290.00 344.47 24.47 o 1 4 0 2212.22 2358.89 126.68 o 2 4 0 90313.53 93750.72 1246.55 o 3 4 0 27340.71 25071.35 397.32 o 4 4 0 1611.23 1127.16 72.57 o 5 4 0 4761.27 4132.28 159.55 o 6 4 0 359.38 443.75 109.14 o 7 4 0 1876.19 1796.29 174.63 o 8 4 0 315.82 337.35 60.48 o 9 4 0 2026.52 2420.84 212.04 o 10 4 0 1915.03 2137.20 132.34 o 11 4 0 272.66 155.01 67.97 o 12 4 0 3453.43 3179.73 171.13 o 13 4 0 8610.19 9312.51 375.15 o 14 4 0 6928.12 6893.02 428.91 o 15 4 0 4989.23 4889.05 313.01 o -18 5 0 269.58 216.59 119.12 o -17 5 0 125.87 114.24 101.90 o -16 5 0 19011.55 18758.25 1115.65 o -15 5 0 1179.91 1307.73 170.39 o -14 5 0 1788.35 1510.09 174.88 o -13 5 0 237.56 374.36 84.99 o -12 5 0 1645.81 1787.64 132.00 o -11 5 0 12452.98 12589.71 708.42 o -10 5 0 2.13 -3.01 40.47 o -9 5 0 8551.23 8817.66 267.47 o -8 5 0 1762.61 2191.99 111.84 o -7 5 0 31456.42 33165.84 862.64 o -6 5 0 27147.19 29334.57 771.07 o -5 5 0 201.24 91.57 53.01 o -4 5 0 6279.08 5951.73 236.14 o -3 5 0 32028.36 33486.94 602.40 o -2 5 0 2245.75 2040.64 69.43 o -1 5 0 11165.53 10735.18 187.77 o 0 5 0 29911.65 28084.33 428.88 o 1 5 0 64526.39 63786.54 871.68 o 2 5 0 70265.56 66993.27 922.70 o 3 5 0 199.04 291.10 44.76 o 4 5 0 3.36 58.74 33.61 o 5 5 0 221.96 392.97 57.41 o 6 5 0 12840.27 13178.31 289.49 o 7 5 0 13.54 38.96 40.89 o 8 5 0 413.39 247.56 58.14 o 9 5 0 691.54 571.46 82.48 o 10 5 0 1940.08 2001.84 139.43 o 11 5 0 3668.67 3651.38 294.96 o 12 5 0 2834.12 2980.89 313.25 o 13 5 0 1037.49 1164.61 166.56 o 14 5 0 709.01 496.76 127.35 o 15 5 0 255.12 202.62 117.23 o -18 6 0 680.55 566.76 146.41 o -17 6 0 9900.91 10138.26 421.07 o -16 6 0 1989.55 1701.07 202.34 o -15 6 0 301.23 260.79 301.20 o -14 6 0 16.60 -65.86 65.86 o -13 6 0 5153.56 5331.89 225.58 o -12 6 0 3231.71 3361.41 219.27 o -11 6 0 3492.02 3576.21 168.76 o -10 6 0 7764.74 8110.74 337.35 o -9 6 0 17144.71 17898.57 563.85 o -8 6 0 53.30 101.20 57.83 o -7 6 0 1451.22 1522.87 130.12 o -6 6 0 73.83 265.06 72.29 o -5 6 0 21331.47 21421.42 612.04 o -4 6 0 7704.83 7243.28 289.15 o -3 6 0 68.91 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