# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' AgCoBPO_101011 in P6(5)22 N 176' _shelx_refln_list_code 4 _shelx_F_calc_maximum 456.70 _exptl_crystal_F_000 1154.92 _reflns_d_resolution_high 0.7593 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' '-y, -x, -z+1/6' 'y, x, -z+2/3' 'x-y, -y, -z' '-x+y, y, -z+1/2' 'x, x-y, -z+5/6' '-x, -x+y, -z+1/3' '-y, x-y, z+2/3' 'y, -x+y, z+1/6' 'x-y, x, z+5/6' '-x+y, -x, z+1/3' _cell_length_a 9.4321 _cell_length_b 9.4321 _cell_length_c 15.7500 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _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 -1 2 0 16028.33 15602.21 229.96 o 0 2 0 12994.64 11531.11 282.47 o -1 3 0 22159.23 23941.80 282.02 o 0 3 0 52651.21 55034.93 762.47 o -2 4 0 19200.83 19201.92 348.20 o -1 4 0 1268.87 1368.14 49.48 o 0 4 0 5626.16 5962.75 190.56 o -2 5 0 17702.49 17881.14 214.06 o -1 5 0 24.01 -27.49 35.46 o 0 5 0 25095.34 24616.02 511.04 o -3 6 0 12261.73 12071.11 228.59 o -2 6 0 7057.12 7233.20 145.19 o -1 6 0 7710.83 7695.70 152.36 o 0 6 0 1475.99 1487.22 110.59 o -3 7 0 1532.32 1435.94 65.17 o -2 7 0 5148.38 5009.34 126.11 o -1 7 0 3736.70 3840.69 161.59 o 0 7 0 1121.93 1323.07 150.70 o -4 8 0 110.36 115.00 67.04 o -3 8 0 125.90 141.20 64.97 o -2 8 0 326.16 205.42 68.92 o -1 8 0 1476.53 1391.47 145.59 o 0 8 0 1143.06 1117.73 154.82 o -4 9 0 204.20 118.00 64.90 o -3 9 0 1443.45 1417.90 109.06 o -2 9 0 7958.68 8071.41 253.62 o -1 9 0 34.52 62.86 91.12 o 0 9 0 6.79 20.34 136.07 o -5 10 0 2169.84 1875.74 229.84 o -4 10 0 616.39 543.14 85.57 o -3 10 0 626.09 504.79 112.31 o -2 10 0 106.58 363.70 104.54 o -1 10 0 99.41 -25.50 103.77 o 0 10 0 558.06 577.19 173.79 o -5 11 0 0.17 12.78 121.72 o -4 11 0 1.37 -67.06 104.38 o -3 11 0 1292.22 1310.92 143.70 o -2 11 0 852.36 863.14 142.86 o -1 11 0 34.42 120.17 132.02 o -6 12 0 8.18 111.98 205.43 o -5 12 0 206.53 247.65 179.92 o -4 12 0 297.84 424.33 136.39 o 0 1 1 985.65 1451.64 25.68 o -1 2 1 11259.75 10539.31 119.82 o 0 2 1 7425.79 8970.76 116.42 o -2 3 1 1240.24 1285.95 37.10 o -1 3 1 1461.01 1609.60 46.10 o 0 3 1 552.30 615.56 42.90 o -3 4 1 10172.79 11165.45 173.28 o -2 4 1 6546.67 6576.16 106.76 o -1 4 1 9887.35 10945.14 166.67 o 0 4 1 8553.56 9299.93 137.84 o -4 5 1 5165.79 5035.73 102.00 o -3 5 1 2791.30 3127.07 78.37 o -2 5 1 3005.10 3238.91 71.77 o -1 5 1 5626.81 5405.89 106.78 o 0 5 1 15729.64 16000.88 234.01 o -5 6 1 806.26 866.07 86.74 o -4 6 1 557.58 586.95 52.78 o -3 6 1 2454.98 2264.75 62.83 o -2 6 1 535.08 570.77 59.52 o -1 6 1 867.82 1013.69 74.01 o 0 6 1 1948.45 1961.49 95.39 o -6 7 1 1610.05 1578.65 126.41 o -5 7 1 202.62 248.36 69.11 o -4 7 1 2658.99 2719.04 81.25 o -3 7 1 2918.38 2785.23 95.95 o -2 7 1 263.71 168.15 60.58 o -1 7 1 1890.09 1914.82 87.33 o 0 7 1 237.05 284.29 87.32 o -7 8 1 1869.52 1824.07 121.26 o -6 8 1 3256.27 3093.40 110.36 o -5 8 1 3925.49 4010.26 146.35 o -4 8 1 125.63 -15.12 46.29 o -3 8 1 3603.86 3667.57 125.94 o -2 8 1 3510.58 3232.51 121.97 o -1 8 1 2147.31 2323.20 126.21 o 0 8 1 424.41 261.85 93.81 o -8 9 1 123.19 8.92 90.46 o -7 9 1 5167.88 5399.38 202.29 o -6 9 1 294.35 291.62 81.47 o -5 9 1 785.49 610.80 73.39 o -4 9 1 909.10 719.01 94.93 o -3 9 1 349.60 230.29 85.79 o -2 9 1 4919.79 4887.48 158.48 o -1 9 1 106.13 117.68 90.68 o 0 9 1 71.08 33.64 98.90 o -9 10 1 472.59 619.16 117.34 o -8 10 1 1677.29 1529.55 131.43 o -7 10 1 1259.62 1260.73 120.98 o -6 10 1 705.21 655.64 86.93 o -5 10 1 655.03 448.54 128.30 o -4 10 1 789.07 735.30 97.56 o -3 10 1 1250.89 1282.21 117.91 o -2 10 1 1544.63 1593.30 193.55 o -1 10 1 468.78 369.80 111.18 o 0 10 1 427.00 592.29 122.37 o -10 11 1 504.74 486.56 139.71 o -9 11 1 180.61 172.40 127.64 o -8 11 1 551.09 265.50 104.29 o -7 11 1 997.90 1028.96 118.75 o -6 11 1 162.52 182.21 113.27 o -5 11 1 190.81 164.86 106.13 o -4 11 1 997.91 904.02 113.26 o -3 11 1 516.91 576.24 127.39 o -2 11 1 246.08 183.46 123.36 o -1 11 1 559.68 560.69 145.38 o -8 12 1 542.38 559.07 122.43 o -7 12 1 843.68 1044.91 208.78 o -6 12 1 1.19 15.87 171.80 o -5 12 1 848.73 476.63 188.48 o -4 12 1 621.23 581.34 139.05 o 0 1 2 552.42 518.90 14.22 o -1 2 2 23801.22 26153.73 273.23 o 0 2 2 2321.69 2586.68 51.18 o -2 3 2 718.87 681.45 29.13 o -1 3 2 504.41 409.81 32.85 o 0 3 2 22873.47 24444.39 365.48 o -3 4 2 8567.23 9080.95 141.14 o -2 4 2 9446.44 10196.14 138.94 o -1 4 2 8482.77 8987.09 144.08 o 0 4 2 3460.05 3494.98 96.46 o -4 5 2 2690.66 2636.34 77.01 o -3 5 2 12573.10 13146.78 173.76 o -2 5 2 12602.66 13002.95 198.42 o -1 5 2 2791.25 2901.83 84.84 o 0 5 2 4622.82 4752.47 120.44 o -5 6 2 2402.72 2582.27 111.14 o -4 6 2 638.19 674.85 86.06 o -3 6 2 4213.05 4397.65 85.26 o -2 6 2 678.09 601.10 54.75 o -1 6 2 2507.74 2784.53 91.23 o 0 6 2 5918.99 5899.64 151.60 o -6 7 2 2745.33 2773.56 111.22 o -5 7 2 2402.25 2356.52 100.06 o -4 7 2 908.53 821.97 53.80 o -3 7 2 839.05 839.70 64.43 o -2 7 2 2760.78 2907.97 101.42 o -1 7 2 2424.16 2377.47 104.47 o 0 7 2 2000.34 2098.42 120.71 o -7 8 2 2054.62 2027.95 121.98 o -6 8 2 839.88 917.68 99.30 o -5 8 2 2810.52 2848.94 98.33 o -4 8 2 3039.19 3061.85 97.36 o -3 8 2 2643.11 2718.57 104.19 o -2 8 2 706.92 720.00 74.31 o -1 8 2 2057.00 1840.99 94.43 o 0 8 2 1752.65 1783.40 124.28 o -8 9 2 217.01 185.75 96.04 o -7 9 2 481.51 386.46 96.49 o -6 9 2 499.91 354.41 93.57 o -5 9 2 1507.73 1760.25 84.16 o -4 9 2 1453.35 1275.82 95.04 o -3 9 2 521.24 439.00 89.06 o -2 9 2 415.41 335.31 137.46 o -1 9 2 247.53 345.98 91.71 o 0 9 2 987.73 1064.53 119.31 o -9 10 2 1008.59 1190.65 131.10 o -8 10 2 8.41 127.09 97.52 o -7 10 2 132.34 169.26 84.94 o -6 10 2 814.81 667.88 109.33 o -5 10 2 183.54 58.07 80.75 o -4 10 2 730.23 563.01 100.84 o -3 10 2 109.81 30.67 114.02 o -2 10 2 26.02 -50.69 103.91 o -1 10 2 1019.02 826.25 135.36 o 0 10 2 284.71 224.73 115.52 o -10 11 2 398.32 552.00 131.10 o -9 11 2 41.09 36.25 120.38 o -8 11 2 85.40 127.91 102.81 o -7 11 2 1339.85 1260.86 122.68 o -6 11 2 666.08 543.71 147.60 o -5 11 2 553.29 441.89 111.39 o -4 11 2 1408.21 1631.44 125.65 o -3 11 2 89.26 117.57 114.77 o -2 11 2 40.96 -4.30 117.44 o -1 11 2 389.83 490.55 143.47 o -8 12 2 201.67 260.47 118.72 o -7 12 2 629.31 861.76 248.93 o -6 12 2 151.52 61.61 127.22 o -5 12 2 760.08 827.61 136.74 o -4 12 2 225.64 119.54 137.09 o 0 1 3 3290.83 3264.55 50.04 o -1 2 3 129.67 167.78 22.54 o 0 2 3 67494.88 70012.66 853.18 o -2 3 3 6093.19 6312.64 88.64 o -1 3 3 5907.28 5930.24 96.70 o 0 3 3 28698.01 26644.91 352.53 o -3 4 3 4670.40 4574.84 83.80 o -2 4 3 4362.81 4735.49 83.11 o -1 4 3 4723.99 4749.77 87.43 o 0 4 3 2431.40 2300.98 80.83 o -4 5 3 12334.62 12876.63 196.08 o -3 5 3 3030.67 2991.19 74.93 o -2 5 3 3047.38 2936.01 73.86 o -1 5 3 12194.01 12712.36 218.70 o 0 5 3 2130.73 2131.93 113.65 o -5 6 3 1467.64 1407.38 75.38 o -4 6 3 9194.13 9282.16 150.56 o -3 6 3 53.58 14.09 37.67 o -2 6 3 8929.45 8984.53 162.17 o -1 6 3 1454.26 1477.78 93.89 o 0 6 3 3939.89 4220.39 150.79 o -6 7 3 1943.03 1824.04 100.88 o -5 7 3 16686.06 16325.20 236.98 o -4 7 3 1308.91 1226.93 62.18 o -3 7 3 1367.53 1336.94 71.20 o -2 7 3 16610.32 16602.18 277.04 o -1 7 3 2022.06 2115.57 100.49 o 0 7 3 7894.28 7674.58 186.26 o -7 8 3 1028.12 1193.92 106.50 o -6 8 3 487.05 649.66 81.41 o -5 8 3 618.06 513.13 61.49 o -4 8 3 406.85 373.02 70.39 o -3 8 3 612.64 517.84 70.11 o -2 8 3 430.92 290.01 85.99 o -1 8 3 1023.94 987.59 83.15 o 0 8 3 734.06 692.93 101.43 o -8 9 3 3363.79 3293.70 158.88 o -7 9 3 98.11 160.55 77.95 o -6 9 3 480.19 472.21 75.74 o -5 9 3 5438.50 5470.13 142.26 o -4 9 3 5409.42 5504.05 144.65 o -3 9 3 534.09 429.09 99.91 o -2 9 3 111.05 96.68 77.35 o -1 9 3 3486.32 3480.67 189.37 o 0 9 3 644.00 534.94 108.00 o -9 10 3 470.28 431.75 115.09 o -8 10 3 494.58 439.10 96.23 o -7 10 3 17.91 -55.10 81.33 o -6 10 3 4.83 -78.58 78.58 o -5 10 3 0.00 -50.58 73.42 o -4 10 3 1.47 33.30 77.37 o -3 10 3 30.27 -80.56 105.55 o -2 10 3 546.52 544.00 118.62 o -1 10 3 449.58 374.32 123.76 o 0 10 3 0.33 -64.47 118.13 o -10 11 3 91.85 73.72 120.36 o -9 11 3 286.74 127.70 108.49 o -8 11 3 1045.88 862.96 121.20 o -7 11 3 384.43 511.80 120.81 o -6 11 3 1267.72 1485.44 171.02 o -5 11 3 1131.80 954.36 112.61 o -4 11 3 394.39 339.05 93.68 o -3 11 3 999.14 965.07 146.63 o -2 11 3 279.67 133.37 125.22 o -1 11 3 86.63 173.18 135.28 o -8 12 3 413.84 574.12 165.70 o -7 12 3 1380.70 1396.23 192.22 o -6 12 3 1.51 -115.56 148.05 o -5 12 3 1356.45 1453.80 138.30 o -4 12 3 411.98 574.15 122.19 o 0 1 4 306.53 355.16 27.82 o -1 2 4 17534.40 17739.30 201.56 o 0 2 4 2446.26 2422.88 66.59 o -2 3 4 286.52 298.45 29.19 o -1 3 4 169.28 195.44 26.29 o 0 3 4 7917.98 7513.09 124.12 o -3 4 4 762.96 734.37 44.46 o -2 4 4 923.91 1210.30 45.67 o -1 4 4 785.55 808.81 48.07 o 0 4 4 1702.98 1725.18 62.09 o -4 5 4 2019.47 1991.81 75.54 o -3 5 4 7076.63 7010.66 121.23 o -2 5 4 6788.12 6757.85 119.64 o -1 5 4 2185.40 2167.41 73.67 o 0 5 4 133.08 112.29 51.20 o -5 6 4 2776.13 2691.44 124.40 o -4 6 4 1658.76 1646.08 69.03 o -3 6 4 4374.65 4595.71 141.35 o -2 6 4 1646.46 1765.14 73.29 o -1 6 4 2724.93 2803.66 97.51 o 0 6 4 1907.98 2023.13 106.15 o -6 7 4 3285.70 3508.72 123.10 o -5 7 4 1946.82 2070.37 108.99 o -4 7 4 2447.74 2324.85 78.71 o -3 7 4 2384.01 2385.57 82.53 o -2 7 4 1661.82 1715.79 84.36 o -1 7 4 3314.49 3424.63 133.34 o 0 7 4 4951.79 5053.51 128.04 o -7 8 4 884.18 817.91 89.50 o -6 8 4 808.40 773.71 85.83 o -5 8 4 406.49 398.14 60.93 o -4 8 4 8226.13 8109.45 161.53 o -3 8 4 446.97 283.03 58.31 o -2 8 4 909.17 992.51 91.51 o -1 8 4 824.03 800.54 77.58 o 0 8 4 818.63 1110.81 98.92 o -8 9 4 104.78 30.34 84.42 o -7 9 4 340.04 355.05 87.12 o -6 9 4 244.52 121.31 79.07 o -5 9 4 764.99 791.71 89.58 o -4 9 4 801.00 902.29 82.51 o -3 9 4 289.71 275.28 80.53 o -2 9 4 394.32 371.81 84.34 o -1 9 4 113.28 117.51 79.36 o 0 9 4 162.27 122.49 83.23 o -9 10 4 1638.01 1583.62 155.09 o -8 10 4 51.82 117.34 88.60 o -7 10 4 62.68 56.19 85.54 o -6 10 4 549.36 397.62 117.85 o -5 10 4 646.88 601.55 86.23 o -4 10 4 641.19 700.78 98.10 o -3 10 4 78.88 22.68 82.97 o -2 10 4 76.19 41.77 105.00 o -1 10 4 1611.05 1733.62 138.16 o 0 10 4 789.01 761.82 124.57 o -10 11 4 504.62 275.13 252.63 o -9 11 4 72.91 19.18 103.76 o -8 11 4 113.19 -100.46 100.46 o -7 11 4 1537.00 1535.54 173.16 o -6 11 4 126.03 200.47 140.11 o -5 11 4 164.78 113.36 87.06 o -4 11 4 1501.72 1838.59 120.96 o -3 11 4 133.81 116.80 103.37 o -2 11 4 60.05 104.60 115.38 o -1 11 4 468.27 534.68 293.39 o -7 12 4 1056.50 1089.91 182.94 o -6 12 4 331.36 500.24 166.55 o -5 12 4 949.38 789.04 123.55 o 0 1 5 354.69 487.01 31.31 o -1 2 5 4039.84 3829.24 64.25 o 0 2 5 344.46 332.27 29.62 o -2 3 5 4660.36 4806.08 87.53 o -1 3 5 5071.17 5247.53 81.24 o 0 3 5 487.46 456.84 40.44 o -3 4 5 8493.25 8896.89 141.54 o -2 4 5 6952.03 7120.81 110.82 o -1 4 5 8827.81 9217.08 133.00 o 0 4 5 3147.22 3381.90 86.74 o -4 5 5 7685.29 7759.54 134.82 o -3 5 5 2263.32 2462.74 76.90 o -2 5 5 2207.52 2238.44 69.34 o -1 5 5 7758.66 7963.86 146.47 o 0 5 5 3062.75 3010.59 98.63 o -5 6 5 744.26 827.02 102.47 o -4 6 5 2958.06 2997.38 94.82 o -3 6 5 2551.03 2599.06 85.87 o -2 6 5 2898.13 2973.76 86.02 o -1 6 5 731.13 715.05 69.55 o 0 6 5 234.45 207.08 60.06 o -6 7 5 748.79 773.84 78.06 o -5 7 5 59.86 1.98 59.61 o -4 7 5 956.86 1056.37 73.47 o -3 7 5 870.72 802.70 64.81 o -2 7 5 75.81 127.48 60.76 o -1 7 5 721.64 612.32 77.78 o 0 7 5 111.28 98.46 61.45 o -7 8 5 2237.39 2329.10 118.08 o -6 8 5 960.95 897.21 83.74 o -5 8 5 1858.33 2018.70 88.21 o -4 8 5 609.95 621.98 80.03 o -3 8 5 2123.58 2193.22 93.03 o -2 8 5 923.28 955.99 104.38 o -1 8 5 2245.03 2403.43 135.11 o 0 8 5 209.67 104.74 75.74 o -8 9 5 30.07 -81.22 81.22 o -7 9 5 2457.98 2341.27 148.71 o -6 9 5 282.41 346.76 86.89 o -5 9 5 555.17 415.04 84.94 o -4 9 5 531.78 473.03 76.42 o -3 9 5 253.33 324.97 69.50 o -2 9 5 2559.02 2325.59 121.96 o -1 9 5 44.90 -54.77 83.52 o 0 9 5 55.91 15.62 83.50 o -9 10 5 560.42 632.74 112.85 o -8 10 5 1070.17 1051.27 112.26 o -7 10 5 1223.69 1265.15 114.18 o -6 10 5 947.44 1193.29 136.72 o -5 10 5 313.64 278.52 97.47 o -4 10 5 972.71 883.89 115.08 o -3 10 5 1198.80 1137.36 104.48 o -2 10 5 1036.07 1230.54 176.37 o -1 10 5 586.22 604.63 116.45 o 0 10 5 392.30 428.55 120.72 o -9 11 5 397.33 364.58 118.92 o -8 11 5 131.21 229.19 113.89 o -7 11 5 1405.45 1517.67 180.00 o -6 11 5 375.83 297.80 144.82 o -5 11 5 335.00 326.90 109.46 o -4 11 5 1450.79 1503.80 116.14 o -3 11 5 143.35 121.73 107.69 o -2 11 5 314.64 208.35 119.15 o -6 12 5 4.16 22.87 157.46 o 0 0 6 208571.67 189879.78 4820.20 o 0 1 6 727.60 645.12 38.60 o -1 2 6 7400.88 6878.97 103.51 o 0 2 6 2966.14 2745.33 64.06 o -2 3 6 2320.30 2029.33 55.27 o -1 3 6 2262.38 2066.13 55.86 o 0 3 6 16279.71 15558.44 203.49 o -3 4 6 2413.27 2596.85 76.38 o -2 4 6 20717.26 20092.26 251.68 o -1 4 6 2302.25 2401.97 64.86 o 0 4 6 2926.76 2749.24 79.00 o -4 5 6 926.41 942.09 60.18 o -3 5 6 6063.36 5884.62 119.21 o -2 5 6 5898.48 5718.76 106.58 o -1 5 6 837.67 895.67 70.99 o 0 5 6 9825.72 9763.19 183.73 o -5 6 6 9132.03 8913.47 157.93 o -4 6 6 4544.71 4769.08 126.48 o -3 6 6 3639.49 3575.16 111.48 o -2 6 6 4376.04 4418.95 107.72 o -1 6 6 8628.17 8843.25 243.22 o 0 6 6 1240.09 1184.59 86.37 o -6 7 6 2580.93 2443.91 123.55 o -5 7 6 3495.78 3420.00 114.13 o -4 7 6 1429.23 1398.93 84.94 o -3 7 6 1416.66 1328.77 73.62 o -2 7 6 3314.56 3374.91 109.73 o -1 7 6 2590.28 2604.56 129.77 o 0 7 6 551.60 547.83 67.85 o -7 8 6 909.29 730.25 93.45 o -6 8 6 1464.72 1457.06 91.91 o -5 8 6 917.10 807.12 99.93 o -4 8 6 501.40 469.10 73.35 o -3 8 6 770.23 793.82 74.07 o -2 8 6 1486.33 1367.59 93.92 o -1 8 6 1003.79 907.98 87.94 o 0 8 6 1001.55 1055.37 95.75 o -8 9 6 23.35 115.93 85.61 o -7 9 6 5589.05 5939.57 208.35 o -6 9 6 729.24 537.47 89.20 o -5 9 6 1156.11 1046.10 96.85 o -4 9 6 1129.75 1291.71 83.98 o -3 9 6 797.58 788.68 82.16 o -2 9 6 5510.46 6060.86 182.63 o -1 9 6 19.25 9.46 82.68 o 0 9 6 29.01 30.70 89.29 o -9 10 6 584.93 592.60 106.50 o -8 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