data_2107273 _cell_angle_alpha 90.000 _cell_angle_beta 93.553 _cell_angle_gamma 90.000 _cell_length_a 9.8058 _cell_length_b 9.2603 _cell_length_c 12.4081 _exptl_crystal_F_000 1000.00 _reflns_d_resolution_high 0.7247 _cod_data_source_file ps5046shelx7sup8.hkl _cod_data_source_block shelx7 _shelx_title ' ppzP2on in P2/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 647.31 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y, -z+1/2' '-x, -y, -z' 'x-1/2, -y, 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 2 0 0 443.59 513.97 49.27 o 4 0 0 266786.25 259556.44 3289.11 o 6 0 0 9167.43 8778.79 482.28 o 8 0 0 95168.17 94250.40 2599.84 o 10 0 0 19076.23 19318.19 989.63 o 12 0 0 10665.36 10147.86 828.01 o 2 1 0 1332.98 1408.14 62.39 o 3 1 0 134588.20 130733.80 1312.10 o 4 1 0 78.17 95.97 23.67 o 5 1 0 44673.80 44177.82 503.44 o 6 1 0 7673.41 7670.31 180.31 o 7 1 0 50534.03 50137.21 844.80 o 8 1 0 4472.22 4815.03 370.58 o 9 1 0 10187.15 9909.53 449.93 o 10 1 0 11176.56 11592.12 761.46 o 11 1 0 27684.11 28273.84 781.92 o 12 1 0 5165.95 5777.57 441.47 o 0 2 0 7762.12 7211.70 168.06 o 1 2 0 2634.24 2681.95 172.00 o 2 2 0 329715.75 330591.66 4053.55 o 3 2 0 5780.54 5605.08 103.55 o 4 2 0 2043.00 2037.53 69.69 o 5 2 0 589.21 657.84 46.39 o 6 2 0 117544.92 116562.46 1261.52 o 7 2 0 3039.02 3088.85 171.17 o 8 2 0 19540.48 19415.15 445.21 o 9 2 0 727.75 424.38 159.90 o 10 2 0 22986.99 21626.76 1105.45 o 11 2 0 336.84 417.00 144.14 o 12 2 0 13465.87 13065.57 539.98 o 0 3 0 744.29 731.69 57.44 o 1 3 0 99461.18 98131.60 1649.54 o 2 3 0 14781.46 14629.11 621.87 o 3 3 0 30655.33 31001.93 504.37 o 4 3 0 2914.77 2859.90 156.69 o 5 3 0 113737.10 112818.88 1548.30 o 6 3 0 2080.86 2142.37 98.80 o 7 3 0 2995.94 2808.06 106.62 o 8 3 0 7324.90 7363.12 514.26 o 9 3 0 62293.09 60011.95 1824.12 o 10 3 0 105.99 74.29 95.27 o 11 3 0 1823.06 1855.12 212.15 o 12 3 0 6337.89 7241.71 403.56 o 0 4 0 81419.74 78889.97 1735.10 o 1 4 0 12144.04 11157.90 169.80 o 2 4 0 17012.80 16290.81 323.38 o 3 4 0 2515.37 2748.07 115.58 o 4 4 0 60983.70 63091.11 1205.09 o 5 4 0 14773.78 13969.77 313.65 o 6 4 0 20127.54 20178.33 525.84 o 7 4 0 902.57 997.70 118.16 o 8 4 0 16204.63 16457.43 612.06 o 9 4 0 5153.18 4962.15 235.85 o 10 4 0 13615.69 13707.92 504.88 o 11 4 0 2128.46 2373.76 235.79 o 12 4 0 3822.73 4293.03 540.19 o 0 5 0 35762.86 35202.70 688.77 o 1 5 0 33276.54 33775.31 676.32 o 2 5 0 331.28 385.65 32.46 o 3 5 0 72672.98 74305.34 1041.51 o 4 5 0 23490.63 23803.58 363.73 o 5 5 0 726.52 715.27 65.01 o 6 5 0 1253.93 1153.65 100.27 o 7 5 0 74958.65 75231.77 994.95 o 8 5 0 7592.90 7853.26 259.71 o 9 5 0 109.25 217.80 83.09 o 10 5 0 2042.34 1808.34 157.80 o 11 5 0 30917.48 31498.20 858.80 o 0 6 0 35860.21 34600.91 958.52 o 1 6 0 6818.59 6804.01 150.72 o 2 6 0 3464.90 3348.87 132.58 o 3 6 0 19732.59 19872.73 311.98 o 4 6 0 40504.43 39761.20 491.61 o 5 6 0 695.75 686.52 62.10 o 6 6 0 2489.52 2693.11 133.81 o 7 6 0 16052.73 16876.74 380.01 o 8 6 0 14672.47 14848.75 372.92 o 9 6 0 685.98 712.99 107.53 o 10 6 0 1146.53 1179.89 149.70 o 11 6 0 4105.24 4751.56 376.99 o 0 7 0 418.46 350.05 81.25 o 1 7 0 22348.64 22478.36 338.95 o 2 7 0 27665.15 27558.09 475.73 o 3 7 0 892.07 832.95 76.99 o 4 7 0 343.64 376.16 41.44 o 5 7 0 31831.96 32287.99 415.46 o 6 7 0 18910.27 19459.37 362.48 o 7 7 0 10.57 -1.91 49.04 o 8 7 0 193.57 181.97 104.36 o 9 7 0 23334.38 23405.63 569.20 o 10 7 0 9442.31 9209.85 404.17 o 0 8 0 4341.53 4485.97 223.79 o 1 8 0 10152.91 10280.51 236.86 o 2 8 0 42592.92 43392.82 806.29 o 3 8 0 1265.58 1158.14 152.81 o 4 8 0 771.25 734.64 82.30 o 5 8 0 17476.35 17855.90 471.06 o 6 8 0 19706.10 19811.38 493.31 o 7 8 0 111.28 94.78 68.89 o 8 8 0 28.94 103.25 110.93 o 9 8 0 10385.19 11008.86 469.07 o 10 8 0 5889.32 5927.44 581.68 o 0 9 0 9463.00 9582.60 599.83 o 1 9 0 1194.64 1261.72 118.61 o 2 9 0 1938.77 1901.27 124.29 o 3 9 0 4572.03 4693.73 197.60 o 4 9 0 10121.50 10546.23 382.96 o 5 9 0 16.67 13.08 65.61 o 6 9 0 376.05 488.08 92.38 o 7 9 0 5883.55 6047.23 282.72 o 8 9 0 9683.31 10336.09 988.61 o 9 9 0 19.41 114.78 124.15 o 0 10 0 22935.77 22360.56 1025.94 o 1 10 0 2149.23 2239.09 217.88 o 2 10 0 4574.11 4701.77 280.74 o 3 10 0 7736.41 9202.29 444.85 o 4 10 0 14477.95 14632.97 605.10 o 5 10 0 102.19 271.90 96.04 o 6 10 0 940.78 861.89 203.54 o 7 10 0 8801.96 8982.77 735.53 o 0 11 0 5733.17 6233.40 542.79 o 1 11 0 112.12 64.08 116.68 o 2 11 0 404.92 -25.93 158.17 o 3 11 0 47.73 222.13 181.51 o 4 11 0 2906.04 2851.36 420.92 o 1 12 0 1386.42 1423.52 300.78 o 2 12 0 3622.14 3297.34 445.12 o 3 12 0 280.88 461.54 222.99 o -11 0 1 3041.49 2768.38 375.11 o -9 0 1 16932.53 17007.03 859.12 o -7 0 1 1328.45 1458.09 210.89 o -5 0 1 39078.32 38993.55 560.01 o -3 0 1 5839.48 5710.29 127.26 o 3 0 1 3649.93 3549.72 220.40 o 5 0 1 26498.45 26413.36 624.23 o 7 0 1 1018.62 1191.02 200.52 o 9 0 1 6874.68 6752.85 553.16 o 11 0 1 2729.33 2837.53 411.41 o -12 1 1 7816.14 8242.06 707.01 o -11 1 1 7752.39 7028.91 551.00 o -10 1 1 2001.06 2243.06 232.02 o -9 1 1 18833.40 18695.99 642.77 o -8 1 1 15528.86 15089.15 350.13 o -7 1 1 20201.25 19956.35 393.12 o -6 1 1 6051.24 5903.39 157.84 o -5 1 1 24314.45 23283.23 412.04 o -4 1 1 22816.00 22235.11 309.26 o -3 1 1 4796.97 4689.17 96.36 o -2 1 1 12887.61 12945.37 183.77 o -1 1 1 496.39 472.78 52.72 o 1 1 1 9760.42 10585.21 226.54 o 2 1 1 10101.35 9888.76 177.57 o 3 1 1 22656.76 22508.68 396.34 o 4 1 1 18911.88 18579.22 375.19 o 5 1 1 38355.22 37246.57 1168.55 o 6 1 1 2820.02 2949.89 283.49 o 7 1 1 22475.43 21892.29 707.44 o 8 1 1 10192.46 9902.87 277.06 o 9 1 1 23581.22 22973.75 621.06 o 10 1 1 527.35 291.74 125.22 o 11 1 1 7989.70 8144.43 530.69 o 12 1 1 4400.87 4752.92 401.94 o -12 2 1 49.49 232.07 207.43 o -11 2 1 7205.78 6809.90 629.22 o -10 2 1 4168.15 4035.46 461.54 o -9 2 1 1102.43 1095.45 127.85 o -8 2 1 218.54 259.38 50.75 o -7 2 1 24053.74 23643.34 375.88 o -6 2 1 25938.82 26027.80 391.23 o -5 2 1 1534.38 1510.44 67.14 o -4 2 1 12011.79 11949.32 196.10 o -3 2 1 30086.41 29725.51 353.51 o -2 2 1 73282.01 72027.21 1625.33 o -1 2 1 11846.10 11272.33 354.37 o 0 2 1 15979.59 16106.20 260.60 o 1 2 1 8556.11 8451.83 115.80 o 2 2 1 72251.98 75023.38 2327.19 o 3 2 1 26313.35 26030.17 319.59 o 4 2 1 4832.15 4712.20 143.55 o 5 2 1 606.42 612.34 46.19 o 6 2 1 18516.88 17959.33 489.50 o 7 2 1 14186.42 14354.13 377.12 o 8 2 1 157.45 347.04 97.49 o 9 2 1 740.62 555.72 105.03 o 10 2 1 2308.88 2263.92 204.89 o 11 2 1 1951.70 2178.71 260.63 o 12 2 1 952.53 1010.98 265.78 o -12 3 1 351.60 339.34 109.35 o -11 3 1 8538.86 8540.25 729.48 o -10 3 1 18245.52 18200.59 703.75 o -9 3 1 3034.81 3028.07 256.97 o -8 3 1 92.45 74.95 115.39 o -7 3 1 16554.65 16168.15 293.98 o -6 3 1 22246.15 22089.08 313.91 o -5 3 1 668.77 751.07 47.32 o -4 3 1 1967.92 2033.78 87.30 o -3 3 1 15394.58 15415.32 370.24 o -2 3 1 20405.88 20275.85 579.09 o -1 3 1 1759.48 1765.79 143.48 o 0 3 1 4019.25 3871.25 83.74 o 1 3 1 152.94 212.76 28.21 o 2 3 1 19429.03 20073.34 257.38 o 3 3 1 25026.77 25908.54 321.63 o 4 3 1 398.31 474.75 41.22 o 5 3 1 3905.49 4027.22 141.72 o 6 3 1 18757.85 19089.83 404.23 o 7 3 1 22964.85 22794.96 478.97 o 8 3 1 935.18 1006.21 125.29 o 9 3 1 1389.15 1393.31 168.89 o 10 3 1 12774.58 12821.08 482.82 o 11 3 1 7174.31 6950.46 756.70 o 12 3 1 1256.92 1297.33 312.88 o -12 4 1 1536.43 1380.30 346.59 o -11 4 1 322.94 180.22 146.78 o -10 4 1 202.47 238.58 122.47 o -9 4 1 9063.79 8936.50 668.11 o -8 4 1 23145.29 24479.14 757.47 o -7 4 1 220.31 278.00 51.46 o -6 4 1 7424.94 7479.91 516.59 o -5 4 1 14218.40 14255.90 329.56 o -4 4 1 81065.70 80299.77 1411.48 o -3 4 1 1854.78 2029.64 122.63 o -2 4 1 24318.05 24127.21 709.60 o -1 4 1 7244.99 7305.57 224.78 o 0 4 1 151162.86 150871.91 1499.42 o 1 4 1 9846.12 9913.55 193.17 o 2 4 1 29166.51 29850.66 608.99 o 3 4 1 350.96 398.65 33.41 o 4 4 1 72894.00 75876.09 794.40 o 5 4 1 12050.41 11842.68 260.63 o 6 4 1 1144.09 1186.24 85.64 o 7 4 1 132.27 252.69 74.73 o 8 4 1 13102.27 12935.22 370.40 o 9 4 1 4873.45 4854.98 277.85 o 10 4 1 1026.19 1338.89 164.08 o 11 4 1 58.93 365.06 132.72 o -11 5 1 1480.04 1926.49 175.59 o -10 5 1 1361.53 1569.29 230.34 o -9 5 1 3121.70 3352.69 237.32 o -8 5 1 11426.59 11307.05 419.25 o -7 5 1 2833.56 3296.89 345.41 o -6 5 1 39.99 52.89 38.85 o -5 5 1 11765.51 12177.71 331.84 o -4 5 1 5533.51 5916.66 239.70 o -3 5 1 4354.48 4114.74 197.89 o -2 5 1 2546.82 2751.17 180.11 o -1 5 1 5458.35 5463.49 203.85 o 0 5 1 2393.34 2428.69 104.92 o 1 5 1 13398.94 13293.37 251.70 o 2 5 1 1243.68 1363.86 76.96 o 3 5 1 8329.10 8447.92 150.75 o 4 5 1 5377.76 5679.63 169.79 o 5 5 1 7295.68 7698.73 207.89 o 6 5 1 918.61 1062.06 83.57 o 7 5 1 2571.96 2809.98 161.77 o 8 5 1 9698.44 9814.61 322.16 o 9 5 1 4676.82 4484.32 227.21 o 10 5 1 3679.37 3662.87 257.38 o 11 5 1 3115.22 2815.08 289.10 o -11 6 1 2202.11 1844.01 237.12 o -10 6 1 5363.93 5241.14 271.60 o -9 6 1 14.46 3.52 87.21 o -8 6 1 105.03 84.08 87.01 o -7 6 1 2959.86 3004.92 209.10 o -6 6 1 26972.05 26621.48 488.10 o -5 6 1 73.73 99.73 44.66 o -4 6 1 7470.72 7349.82 291.53 o -3 6 1 1668.31 1846.86 102.38 o -2 6 1 98930.50 100188.17 1682.11 o -1 6 1 1037.36 901.54 88.72 o 0 6 1 13192.41 12947.62 300.72 o 1 6 1 73.24 146.60 34.69 o 2 6 1 63652.04 64854.79 935.52 o 3 6 1 2444.16 2291.86 136.96 o 4 6 1 2836.78 2865.32 90.92 o 5 6 1 361.84 357.41 44.53 o 6 6 1 28261.19 29283.12 500.81 o 7 6 1 2343.22 2621.84 146.89 o 8 6 1 1437.12 1315.06 123.79 o 9 6 1 747.58 959.98 117.41 o 10 6 1 1500.28 1491.03 176.90 o 11 6 1 1290.11 1245.56 202.88 o -10 7 1 2583.54 2543.02 212.05 o -9 7 1 8455.55 8822.76 338.88 o -8 7 1 114.18 63.96 55.26 o -7 7 1 1422.51 1524.74 112.18 o -6 7 1 78.01 201.52 56.22 o -5 7 1 15214.71 15315.93 277.77 o -4 7 1 1963.49 1925.77 116.15 o -3 7 1 3339.18 3391.35 170.49 o -2 7 1 2079.49 2085.92 134.44 o -1 7 1 5618.30 5756.08 249.79 o 0 7 1 4319.27 4809.02 359.55 o 1 7 1 17733.48 18421.05 421.05 o 2 7 1 1663.72 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