data_2300479 _cell_angle_alpha 90.000 _cell_angle_beta 100.132 _cell_angle_gamma 90.000 _cell_length_a 5.3641 _cell_length_b 13.8966 _cell_length_c 14.2315 _exptl_crystal_F_000 832.00 _reflns_d_resolution_high 0.7675 _[local]_cod_data_source_file kk5175Pb1sup10.hkl _[local]_cod_data_source_block Pb1 _shelx_title ' P21/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 353.61 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 2 0 0 55687.25 44833.32 1136.02 o 4 0 0 9986.72 9429.46 270.66 o 6 0 0 70.12 97.13 87.48 o 1 1 0 375.83 492.84 35.02 o 2 1 0 6042.95 6028.57 130.30 o 3 1 0 11695.12 11480.67 332.80 o 4 1 0 16348.64 15319.48 433.80 o 5 1 0 8171.92 7523.18 232.85 o 6 1 0 10387.40 9705.86 411.09 o 1 2 0 44421.50 40112.51 661.16 o 2 2 0 17430.56 17685.02 247.09 o 3 2 0 9863.81 10132.00 345.35 o 4 2 0 6370.68 6257.61 235.83 o 5 2 0 561.43 579.99 62.79 o 6 2 0 43.10 -14.69 33.92 o 1 3 0 12155.77 12681.37 265.49 o 2 3 0 98.33 137.39 17.30 o 3 3 0 35775.74 34870.44 471.59 o 4 3 0 199.16 218.05 45.65 o 5 3 0 28745.25 26135.11 523.04 o 6 3 0 69.90 34.84 40.95 o 0 4 0 490.93 764.34 194.87 o 1 4 0 21609.46 23612.95 520.69 o 2 4 0 9501.14 10151.88 206.94 o 3 4 0 13984.13 14536.03 328.94 o 4 4 0 3116.82 3075.36 100.74 o 5 4 0 33.36 80.99 23.45 o 6 4 0 552.67 506.29 99.83 o 1 5 0 6642.57 7647.91 281.33 o 2 5 0 7062.19 7619.30 167.12 o 3 5 0 3139.60 3434.07 129.28 o 4 5 0 14149.03 14325.98 301.36 o 5 5 0 5221.30 5339.88 323.01 o 6 5 0 11479.23 10696.15 500.76 o 0 6 0 73056.13 70414.16 6926.19 o 1 6 0 405.11 423.18 61.64 o 2 6 0 60114.54 58650.48 1146.66 o 3 6 0 31.25 72.65 18.51 o 4 6 0 3759.92 3807.70 172.38 o 5 6 0 89.35 31.85 36.97 o 6 6 0 504.02 674.28 123.46 o 1 7 0 2428.51 2516.87 215.74 o 2 7 0 5521.89 5978.98 194.54 o 3 7 0 11168.78 11890.03 308.28 o 4 7 0 14348.72 13887.91 350.33 o 5 7 0 7538.92 7889.01 325.36 o 6 7 0 10529.13 10608.10 420.84 o 0 8 0 7900.74 8167.95 634.58 o 1 8 0 34283.52 35440.14 2519.44 o 2 8 0 8533.79 9333.05 248.27 o 3 8 0 12643.82 13391.56 511.60 o 4 8 0 453.68 499.48 77.76 o 5 8 0 723.99 778.11 87.31 o 6 8 0 3.84 -21.59 40.38 o 1 9 0 2004.75 2133.01 146.36 o 2 9 0 595.37 678.69 61.78 o 3 9 0 23779.88 22610.38 561.05 o 4 9 0 469.38 511.47 62.74 o 5 9 0 29307.42 29378.23 639.69 o 0 10 0 19490.83 19125.64 627.86 o 1 10 0 20538.75 21615.54 523.50 o 2 10 0 7389.95 7556.30 266.09 o 3 10 0 10391.67 10221.48 341.81 o 4 10 0 2602.34 2692.42 169.46 o 5 10 0 1278.37 1232.42 135.80 o 1 11 0 1604.80 1659.65 109.32 o 2 11 0 6362.46 6317.20 256.95 o 3 11 0 3875.15 4102.08 385.88 o 4 11 0 8792.05 8527.29 316.52 o 5 11 0 2498.30 2668.55 211.78 o 0 12 0 35870.77 35416.43 1366.37 o 1 12 0 1269.64 1296.57 94.79 o 2 12 0 23800.39 22837.29 845.45 o 3 12 0 458.81 274.10 122.05 o 4 12 0 6333.98 6203.02 478.38 o 5 12 0 20.97 48.05 38.45 o 1 13 0 2625.66 2384.29 130.45 o 2 13 0 5347.53 5251.32 313.92 o 3 13 0 6216.37 5544.29 660.14 o 4 13 0 7877.15 7304.87 549.04 o 0 14 0 7865.71 8270.63 601.84 o 1 14 0 13792.04 13301.14 576.24 o 2 14 0 2540.93 2580.28 255.82 o 3 14 0 2994.23 2997.68 597.77 o 4 14 0 573.99 571.79 143.68 o 1 15 0 1445.99 1418.49 174.37 o 2 15 0 13.13 -0.53 26.98 o 3 15 0 11105.45 10158.29 1194.27 o 0 16 0 9704.28 9439.98 665.62 o 1 16 0 8970.02 7731.70 562.18 o 2 16 0 6474.24 6151.90 393.33 o 3 16 0 3196.06 2841.59 350.98 o 1 17 0 1020.96 986.89 148.75 o 2 17 0 2147.92 1737.06 269.98 o -5 0 1 14449.85 13777.44 543.26 o -3 0 1 34039.18 30252.84 550.99 o -1 0 1 15476.30 14466.15 514.33 o 1 0 1 7423.58 7278.58 213.93 o 3 0 1 5796.35 5638.68 196.96 o 5 0 1 15543.06 14131.78 425.76 o -6 1 1 286.48 47.92 139.09 o -5 1 1 1379.99 1284.38 83.59 o -4 1 1 17.43 41.18 15.07 o -3 1 1 13218.87 12971.94 244.53 o -2 1 1 1866.84 1934.54 61.64 o -1 1 1 47127.96 40670.55 625.19 o 1 1 1 42865.24 37210.88 527.17 o 2 1 1 18808.23 18116.04 249.21 o 3 1 1 26152.56 24603.55 403.60 o 4 1 1 3178.38 3052.24 143.85 o 5 1 1 5883.42 5619.40 178.10 o 6 1 1 402.80 255.48 99.03 o -6 2 1 13648.40 13831.03 829.89 o -5 2 1 3867.31 3772.46 134.05 o -4 2 1 41896.96 38730.81 1182.38 o -3 2 1 4499.26 4869.45 154.50 o -2 2 1 40024.05 37900.98 446.90 o -1 2 1 4685.62 5065.42 135.32 o 0 2 1 9405.92 9681.98 442.23 o 1 2 1 119.92 152.54 18.08 o 2 2 1 5639.73 5779.28 121.00 o 3 2 1 6120.23 6343.24 161.55 o 4 2 1 22395.69 21232.27 409.95 o 5 2 1 10226.07 9451.92 243.83 o 6 2 1 17592.53 16520.37 597.93 o -6 3 1 764.59 779.90 112.37 o -5 3 1 478.38 480.56 40.59 o -4 3 1 4679.56 4854.48 148.30 o -3 3 1 223.91 263.15 24.75 o -2 3 1 30090.50 29576.42 424.44 o -1 3 1 2380.40 2504.78 105.08 o 0 3 1 50354.12 46792.23 797.10 o 1 3 1 2850.91 3256.71 96.82 o 2 3 1 36799.86 35341.05 427.66 o 3 3 1 1078.70 1134.83 62.63 o 4 3 1 10293.76 10151.87 290.05 o 5 3 1 5.29 15.52 10.36 o 6 3 1 1313.70 1231.54 155.10 o -6 4 1 14438.66 14220.10 554.77 o -5 4 1 7050.35 6999.96 203.19 o -4 4 1 41619.27 39038.84 788.31 o -3 4 1 5375.79 5657.12 157.06 o -2 4 1 32583.79 32577.74 532.90 o -1 4 1 6001.33 5952.82 198.12 o 0 4 1 4802.08 4996.88 261.11 o 1 4 1 3380.61 3645.48 103.98 o 2 4 1 1597.80 1636.63 59.02 o 3 4 1 3481.45 3660.42 136.06 o 4 4 1 21853.09 21551.01 451.30 o 5 4 1 4406.35 4374.03 212.56 o 6 4 1 20932.41 20336.89 713.15 o -6 5 1 132.08 50.66 45.24 o -5 5 1 494.52 455.81 67.06 o -4 5 1 119.68 163.97 28.13 o -3 5 1 7006.72 7345.74 192.65 o -2 5 1 7530.80 7909.82 194.16 o -1 5 1 69332.13 67151.27 1174.55 o 0 5 1 21536.28 22208.32 576.09 o 1 5 1 88160.86 82443.90 1231.87 o 2 5 1 12746.80 12769.23 237.35 o 3 5 1 31130.62 30773.60 477.85 o 4 5 1 4226.02 4430.47 183.63 o 5 5 1 2222.11 2106.19 151.72 o 6 5 1 546.66 486.41 103.78 o -6 6 1 41.91 52.36 67.85 o -5 6 1 18082.28 19523.04 1323.55 o -4 6 1 106.94 103.65 19.77 o -3 6 1 22037.59 22343.73 486.24 o -2 6 1 739.99 827.56 64.30 o -1 6 1 25296.35 28189.75 766.95 o 0 6 1 627.36 773.80 87.47 o 1 6 1 41.78 77.27 42.61 o 2 6 1 6.25 31.46 14.94 o 3 6 1 7069.82 7483.33 245.23 o 4 6 1 390.51 438.83 62.43 o 5 6 1 7920.10 8030.43 322.10 o 6 6 1 52.28 14.51 83.45 o -6 7 1 834.97 856.61 161.69 o -5 7 1 190.99 177.86 77.84 o -4 7 1 426.02 445.57 53.13 o -3 7 1 8737.20 9106.59 257.17 o -2 7 1 3584.54 3989.51 143.46 o -1 7 1 46140.05 48867.72 1325.15 o 0 7 1 6378.75 7230.73 635.12 o 1 7 1 36668.83 35074.88 1176.79 o 2 7 1 7600.80 7991.36 239.75 o 3 7 1 36782.00 36648.70 586.90 o 4 7 1 1133.39 1209.45 84.66 o 5 7 1 3253.00 3620.28 206.46 o 6 7 1 94.97 145.28 49.89 o -6 8 1 14147.65 14518.04 1069.01 o -5 8 1 5106.65 5093.88 230.79 o -4 8 1 18768.16 18136.68 386.78 o -3 8 1 5349.42 5688.80 209.44 o -2 8 1 22250.63 23126.12 540.56 o -1 8 1 6443.84 6985.02 309.75 o 0 8 1 4376.89 4607.38 194.93 o 1 8 1 1019.69 1007.40 175.54 o 2 8 1 11107.67 11650.12 322.76 o 3 8 1 4821.06 4961.79 186.51 o 4 8 1 10863.57 11627.24 317.71 o 5 8 1 2107.61 2237.06 149.32 o 6 8 1 12429.58 10638.79 891.47 o -6 9 1 1233.05 1308.23 244.76 o -5 9 1 849.63 959.18 104.82 o -4 9 1 784.71 816.39 79.15 o -3 9 1 35.39 74.73 39.86 o -2 9 1 10271.21 10661.18 435.49 o -1 9 1 350.42 432.94 99.00 o 0 9 1 21736.15 21650.87 662.87 o 1 9 1 149.25 169.44 55.12 o 2 9 1 28908.12 28666.52 553.83 o 3 9 1 775.11 848.61 78.28 o 4 9 1 8160.14 8328.86 293.81 o 5 9 1 30.05 56.21 30.10 o -5 10 1 4757.12 4771.37 241.96 o -4 10 1 18225.61 17994.35 485.25 o -3 10 1 3021.50 3112.94 190.76 o -2 10 1 13596.01 14674.05 541.01 o -1 10 1 723.93 768.47 91.87 o 0 10 1 803.41 817.70 58.00 o 1 10 1 375.67 398.42 45.81 o 2 10 1 1829.23 1889.54 118.44 o 3 10 1 326.36 424.23 60.69 o 4 10 1 16853.75 16808.53 649.32 o 5 10 1 3501.68 3642.14 287.13 o -5 11 1 243.51 154.09 47.37 o -4 11 1 289.82 303.45 61.13 o -3 11 1 6390.24 6552.34 293.67 o -2 11 1 1453.77 1773.40 160.82 o -1 11 1 24799.86 24463.58 631.94 o 0 11 1 12265.19 12334.76 322.22 o 1 11 1 42610.59 42615.83 822.05 o 2 11 1 3129.11 3269.58 289.26 o 3 11 1 16131.33 16183.10 560.29 o 4 11 1 1370.57 1181.45 147.79 o 5 11 1 2400.84 2366.36 218.92 o -5 12 1 10706.27 10276.61 451.68 o -4 12 1 545.16 555.26 92.69 o -3 12 1 17838.35 16582.00 978.64 o -2 12 1 134.07 143.16 49.25 o -1 12 1 2675.68 3107.49 194.20 o 0 12 1 344.92 313.26 45.48 o 1 12 1 8.56 44.30 16.53 o 2 12 1 160.04 132.85 33.70 o 3 12 1 4787.61 4507.07 393.21 o 4 12 1 133.26 78.02 32.33 o 5 12 1 10732.73 9859.70 818.17 o -4 13 1 89.90 27.24 129.18 o -3 13 1 2896.95 2635.67 291.85 o -2 13 1 3548.49 3711.36 314.71 o -1 13 1 16594.19 15194.41 374.46 o 0 13 1 6773.69 6180.64 216.63 o 1 13 1 32558.32 29646.52 569.25 o 2 13 1 2283.16 2308.87 257.83 o 3 13 1 11331.82 10219.57 753.12 o 4 13 1 1723.69 1650.63 361.38 o -4 14 1 16533.06 14324.90 1389.94 o -3 14 1 4385.19 3954.47 329.09 o -2 14 1 13087.42 12506.06 569.56 o -1 14 1 742.65 683.29 118.40 o 0 14 1 949.50 914.94 99.55 o 1 14 1 19.57 21.11 47.29 o 2 14 1 970.62 962.27 161.61 o 3 14 1 619.81 616.68 150.74 o 4 14 1 7469.31 6869.73 701.51 o -3 15 1 145.02 162.05 79.67 o -2 15 1 6778.54 6693.59 400.98 o -1 15 1 250.18 394.97 95.18 o 0 15 1 17314.06 16167.82 634.46 o 1 15 1 811.50 850.06 144.43 o 2 15 1 16623.39 14827.79 1406.59 o 3 15 1 4.08 -67.38 75.13 o -3 16 1 2505.22 1970.04 273.29 o -2 16 1 7830.50 7205.26 495.15 o -1 16 1 369.96 457.09 98.43 o 0 16 1 1660.51 1597.27 216.20 o 1 16 1 95.56 172.81 80.22 o 2 16 1 1734.39 1501.69 190.47 o 3 16 1 593.34 548.23 156.12 o -2 17 1 4151.87 3471.00 383.62 o -1 17 1 10962.80 9966.61 490.44 o 0 17 1 4302.11 3832.73 293.24 o 1 17 1 14844.38 12872.16 576.52 o -6 0 2 9662.03 11026.73 1035.90 o -4 0 2 4.69 64.19 22.29 o -2 0 2 11656.82 11621.06 297.44 o 2 0 2 125042.63 93304.81 1855.02 o 4 0 2 26834.82 24951.18 586.61 o 6 0 2 4810.42 4653.02 322.73 o -6 1 2 10696.37 9728.47 684.21 o -5 1 2 5172.69 5206.12 162.88 o -4 1 2 31045.02 28756.03 384.69 o -3 1 2 24677.41 23901.64 355.18 o -2 1 2 33441.60 30343.83 541.02 o -1 1 2 2612.50 2861.81 124.61 o 0 1 2 11070.92 11005.45 346.69 o 1 1 2 385.06 456.82 37.44 o 2 1 2 1635.20 1715.82 64.47 o 3 1 2 704.78 712.50 59.90 o 4 1 2 4474.39 4303.55 155.97 o 5 1 2 4221.78 4126.32 199.46 o 6 1 2 6978.67 6507.25 276.40 o -6 2 2 825.37 920.96 199.91 o -5 2 2 2723.24 2764.21 107.18 o -4 2 2 33.12 28.19 10.67 o -3 2 2 1884.57 1925.33 69.97 o -2 2 2 6449.37 6613.23 159.06 o -1 2 2 12887.35 12484.63 308.49 o 0 2 2 13782.42 13982.06 253.77 o 1 2 2 43464.53 39594.35 478.11 o 2 2 2 42973.21 40860.59 484.02 o 3 2 2 15961.96 16087.82 316.73 o 4 2 2 7206.60 7034.48 207.77 o 5 2 2 8586.34 8496.17 301.77 o 6 2 2 320.61 406.00 122.36 o -6 3 2 214.96 290.06 118.53 o -5 3 2 35716.45 33983.08 460.51 o -4 3 2 2211.48 2277.06 94.93 o -3 3 2 48986.30 45773.74 822.27 o -2 3 2 14.48 63.70 16.38 o -1 3 2 58077.35 52217.33 715.18 o 0 3 2 5866.64 6373.13 191.69 o 1 3 2 13644.23 14267.19 265.71 o 2 3 2 378.68 490.06 35.70 o 3 3 2 13808.76 13914.35 497.36 o 4 3 2 913.28 985.27 86.53 o 5 3 2 19490.34 19432.49 501.43 o 6 3 2 23.92 138.13 60.73 o 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2 77540.62 71100.74 2561.97 o 1 6 2 696.38 918.85 96.87 o 2 6 2 51863.81 51707.17 712.33 o 3 6 2 2.53 21.79 18.63 o 4 6 2 30385.94 30037.92 508.93 o 5 6 2 87.68 95.35 26.31 o 6 6 2 3145.73 3197.26 288.51 o -6 7 2 6110.51 6314.97 555.99 o -5 7 2 8516.52 8971.27 352.30 o -4 7 2 12477.08 12081.97 331.81 o -3 7 2 17238.39 17921.05 383.27 o -2 7 2 18094.33 18734.53 437.94 o -1 7 2 15570.23 16213.89 942.39 o 0 7 2 2173.88 2426.22 182.75 o 1 7 2 572.52 626.69 49.42 o 2 7 2 107.61 170.38 31.86 o 3 7 2 681.85 782.24 61.64 o 4 7 2 4566.15 4795.20 181.37 o 5 7 2 3807.40 4067.83 199.77 o 6 7 2 7091.58 6680.90 651.00 o -6 8 2 1312.64 1279.13 168.07 o -5 8 2 2084.74 2025.06 144.19 o -4 8 2 199.08 263.98 43.06 o -3 8 2 1253.13 1345.74 101.66 o -2 8 2 446.39 514.02 65.34 o -1 8 2 20310.03 20252.69 909.48 o 0 8 2 13157.61 14650.23 545.32 o 1 8 2 20567.46 21591.30 799.49 o 2 8 2 13721.35 15056.02 405.09 o 3 8 2 13671.85 14549.91 401.19 o 4 8 2 4714.29 5132.95 214.87 o 5 8 2 5709.45 5741.27 270.80 o -6 9 2 61.17 67.65 178.13 o -5 9 2 22495.50 22732.63 653.34 o -4 9 2 604.43 600.23 66.66 o -3 9 2 44826.11 44809.54 734.64 o -2 9 2 539.46 630.01 67.53 o -1 9 2 40682.39 41632.27 1252.86 o 0 9 2 944.63 1059.21 108.57 o 1 9 2 4747.12 5007.42 128.06 o 2 9 2 1.03 38.09 34.92 o 3 9 2 2414.38 2545.91 143.36 o 4 9 2 4.09 22.71 23.86 o 5 9 2 16022.64 16914.31 524.19 o -5 10 2 231.11 185.18 48.22 o -4 10 2 4.32 51.19 48.67 o -3 10 2 935.77 969.28 92.73 o -2 10 2 5379.20 5760.47 237.95 o -1 10 2 12853.26 13976.75 425.36 o 0 10 2 5983.66 5731.37 296.50 o 1 10 2 23304.76 23243.35 929.39 o 2 10 2 14328.05 15163.90 417.43 o 3 10 2 18369.22 19039.09 537.08 o 4 10 2 3895.94 4083.81 272.41 o 5 10 2 4036.87 4447.16 408.53 o -5 11 2 4667.55 4714.72 334.42 o -4 11 2 12188.59 12561.14 398.82 o -3 11 2 7874.16 8016.66 289.71 o -2 11 2 13660.24 13947.08 464.54 o -1 11 2 5319.50 5400.19 249.96 o 0 11 2 11699.80 12166.87 491.14 o 1 11 2 597.59 564.79 51.72 o 2 11 2 1.75 22.45 12.35 o 3 11 2 196.83 250.43 45.93 o 4 11 2 3911.90 3828.79 278.31 o 5 11 2 1567.23 1493.27 217.88 o -5 12 2 11.60 -16.33 49.71 o -4 12 2 334.81 308.50 48.26 o -3 12 2 75.22 74.33 35.65 o -2 12 2 11065.07 11130.63 424.24 o -1 12 2 740.25 828.47 98.84 o 0 12 2 28519.00 26817.56 614.95 o 1 12 2 0.73 5.64 22.92 o 2 12 2 28847.03 27529.62 1112.06 o 3 12 2 52.30 20.78 42.99 o 4 12 2 13241.01 12771.41 1017.46 o -4 13 2 11569.12 11339.45 495.98 o -3 13 2 8694.41 8623.64 466.52 o -2 13 2 8310.66 8005.29 615.04 o -1 13 2 3757.50 3685.45 209.52 o 0 13 2 5120.73 4683.96 183.33 o 1 13 2 532.23 577.90 122.41 o 2 13 2 70.09 -7.95 35.52 o 3 13 2 1760.36 1747.31 247.81 o 4 13 2 2611.12 2305.61 293.22 o -4 14 2 60.38 -14.20 163.28 o -3 14 2 314.89 271.65 81.51 o -2 14 2 1060.86 1115.72 156.52 o -1 14 2 5766.36 5464.19 343.25 o 0 14 2 1771.32 1977.08 207.08 o 1 14 2 12946.58 11667.96 752.95 o 2 14 2 5015.84 4595.21 556.18 o 3 14 2 8791.70 8011.22 1414.61 o 4 14 2 1020.67 982.74 199.97 o -3 15 2 19756.30 18091.14 1862.68 o -2 15 2 32.58 54.48 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