# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' sad in Cc ms10032301, Ce(B4O6(OH)2)Cl' _shelx_refln_list_code 4 _shelx_F_calc_maximum 246.85 _exptl_crystal_F_000 644.00 _reflns_d_resolution_high 0.7568 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' _cell_length_a 6.5169 _cell_length_b 11.2455 _cell_length_c 9.7575 _cell_angle_alpha 90.000 _cell_angle_beta 105.284 _cell_angle_gamma 90.000 _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 0 0 -12 6782.50 7377.26 446.16 o 2 0 -12 3883.42 3920.76 319.47 o 1 1 -12 292.60 306.29 59.44 o 0 2 -12 5367.25 5983.85 388.76 o 2 2 -12 3882.75 3471.00 301.56 o 1 3 -12 1921.87 2093.96 201.58 o 3 3 -12 3847.66 3995.76 333.36 o -1 1 -11 4409.33 4356.91 223.78 o 1 1 -11 9174.76 9891.23 396.12 o 5 1 -11 6645.05 6585.44 371.06 o 0 2 -11 1456.27 1609.33 118.18 o 2 2 -11 4859.98 5017.00 359.61 o 4 2 -11 2877.46 2936.41 209.72 o 6 2 -11 726.33 687.93 111.17 o -1 3 -11 4536.64 5038.72 360.17 o 1 3 -11 4724.25 5003.66 242.20 o 5 3 -11 3435.90 3539.53 251.04 o 0 4 -11 5245.67 5309.91 381.29 o 2 4 -11 7939.73 8131.69 508.74 o 4 4 -11 10925.21 10551.69 514.84 o -1 5 -11 689.64 563.43 97.79 o 1 5 -11 715.64 708.69 127.10 o 3 5 -11 39.82 33.78 18.63 o 2 6 -11 12230.10 12930.19 463.32 o 4 6 -11 7762.91 8184.50 336.95 o 3 7 -11 2152.49 2395.62 153.40 o -2 0 -10 7308.33 6865.98 419.24 o 0 0 -10 15400.72 15583.34 761.71 o 4 0 -10 7293.86 7140.37 389.93 o 6 0 -10 8215.24 7870.68 442.24 o -3 1 -10 0.50 42.33 29.26 o -1 1 -10 1130.54 1187.96 96.48 o 1 1 -10 3073.01 3184.77 174.80 o 3 1 -10 762.87 749.39 86.39 o 5 1 -10 687.56 730.96 75.14 o -2 2 -10 4957.47 4815.26 343.33 o 0 2 -10 14941.34 15434.34 544.70 o 4 2 -10 4007.33 3683.52 238.37 o 6 2 -10 8454.95 8250.52 351.65 o -1 3 -10 4849.20 4965.76 349.69 o 1 3 -10 10276.73 10648.81 581.14 o 3 3 -10 3689.03 3172.54 215.27 o 5 3 -10 2373.40 2406.67 198.63 o -2 4 -10 1380.77 1475.64 168.56 o 0 4 -10 1438.56 1470.04 160.32 o 2 4 -10 2577.70 2704.04 146.92 o 4 4 -10 1434.34 1574.44 145.11 o 6 4 -10 1426.81 1379.96 138.87 o -1 5 -10 9004.13 8957.20 346.48 o 1 5 -10 12450.19 12345.84 432.37 o 3 5 -10 6818.06 7128.98 291.42 o 5 5 -10 7680.39 7758.50 422.80 o -2 6 -10 302.33 317.84 75.61 o 0 6 -10 593.66 628.20 113.66 o 2 6 -10 1581.44 1643.55 113.76 o 4 6 -10 334.91 368.97 81.05 o -1 7 -10 10361.36 10216.75 489.71 o 1 7 -10 7722.75 7944.66 481.52 o 3 7 -10 8385.72 8628.44 342.57 o 0 8 -10 4281.59 3958.97 321.96 o 2 8 -10 3952.44 4209.66 215.42 o 4 8 -10 1375.65 1471.06 165.46 o 3 9 -10 4899.77 5239.24 363.53 o -3 1 -9 10994.26 11383.10 619.04 o -1 1 -9 14362.77 14206.71 492.30 o 1 1 -9 10249.46 10276.43 542.21 o 3 1 -9 9963.39 9605.54 314.24 o 5 1 -9 11098.72 10635.13 368.81 o 7 1 -9 9622.68 9272.25 551.55 o -4 2 -9 1103.78 1235.44 158.64 o -2 2 -9 7017.45 7536.82 439.34 o 0 2 -9 4082.19 4136.27 187.94 o 2 2 -9 1605.91 1570.52 125.42 o 4 2 -9 3102.37 3020.22 149.02 o 6 2 -9 4597.78 4618.94 210.42 o -3 3 -9 4679.76 4850.73 348.67 o -1 3 -9 6098.27 6136.18 374.47 o 1 3 -9 3917.36 3775.47 196.98 o 3 3 -9 5646.69 5302.12 287.21 o 5 3 -9 4935.39 4860.50 229.16 o 7 3 -9 3771.05 3527.98 272.51 o -2 4 -9 13898.22 13444.29 721.92 o 0 4 -9 8088.02 8488.52 314.50 o 2 4 -9 4321.18 4292.59 195.56 o 4 4 -9 14452.28 14802.96 650.84 o 6 4 -9 13372.10 13558.99 456.54 o -3 5 -9 1011.50 894.24 194.25 o -1 5 -9 239.24 247.66 47.54 o 1 5 -9 2644.44 2593.90 215.42 o 3 5 -9 461.93 497.19 83.54 o 5 5 -9 482.56 483.92 62.17 o -2 6 -9 10782.93 10414.55 391.29 o 0 6 -9 9431.94 9727.68 346.88 o 2 6 -9 8644.67 8713.13 326.16 o 4 6 -9 8835.25 8895.33 468.39 o 6 6 -9 8682.37 8509.47 476.12 o -1 7 -9 3509.71 3659.57 182.24 o 1 7 -9 605.58 602.86 103.39 o 3 7 -9 746.34 707.23 73.80 o 5 7 -9 3700.69 3728.80 273.02 o -2 8 -9 3326.40 3358.00 240.45 o 0 8 -9 7568.19 7838.63 470.17 o 2 8 -9 6905.77 7127.19 429.01 o 4 8 -9 6271.08 7049.40 413.24 o -1 9 -9 4440.72 4227.06 267.88 o 1 9 -9 2213.31 2263.39 205.86 o 3 9 -9 4684.89 4819.44 321.66 o 0 10 -9 559.82 576.76 113.97 o -4 0 -8 12145.09 12421.99 654.81 o -2 0 -8 13030.44 12486.91 603.37 o 0 0 -8 4235.44 4312.89 275.51 o 2 0 -8 17001.83 15873.14 676.99 o 4 0 -8 27998.53 25817.54 1007.35 o 6 0 -8 4437.31 4447.82 277.59 o -3 1 -8 632.83 674.14 70.74 o -1 1 -8 1159.13 1112.56 81.55 o 1 1 -8 1234.37 1273.49 98.70 o 3 1 -8 509.21 491.04 47.90 o 5 1 -8 1822.60 1807.32 108.91 o 7 1 -8 989.33 941.36 85.46 o -4 2 -8 11194.17 11745.35 648.25 o -2 2 -8 6490.41 6178.16 253.08 o 0 2 -8 13224.15 13183.58 449.71 o 2 2 -8 22571.89 20648.57 857.05 o 4 2 -8 14880.59 14398.50 440.90 o 6 2 -8 4829.11 4614.45 208.00 o -3 3 -8 7755.85 8444.19 470.07 o -1 3 -8 4329.80 4396.30 206.08 o 1 3 -8 8612.66 8606.09 343.10 o 3 3 -8 13988.97 13138.41 410.20 o 5 3 -8 4906.72 4754.85 239.66 o 7 3 -8 3128.14 3108.51 173.65 o -4 4 -8 544.03 612.73 118.85 o -2 4 -8 1118.43 1034.42 129.28 o 0 4 -8 1786.55 1746.88 107.07 o 2 4 -8 5347.47 5464.32 277.03 o 4 4 -8 1366.56 1262.88 116.59 o 6 4 -8 731.94 733.16 77.63 o -3 5 -8 9309.44 9044.22 349.73 o -1 5 -8 6895.38 6892.94 263.87 o 1 5 -8 11853.74 11586.86 367.84 o 3 5 -8 18054.41 17643.52 749.60 o 5 5 -8 9629.02 9643.13 478.26 o 7 5 -8 4050.97 4148.24 297.69 o -2 6 -8 194.29 228.89 47.95 o 0 6 -8 222.96 242.41 40.84 o 2 6 -8 3.77 15.96 13.15 o 4 6 -8 349.54 378.23 79.17 o 6 6 -8 228.90 275.19 53.15 o -3 7 -8 7217.08 7044.39 301.50 o -1 7 -8 14568.51 14663.23 471.77 o 1 7 -8 11038.80 11649.19 589.63 o 3 7 -8 7634.60 8065.57 310.03 o 5 7 -8 9540.66 9917.16 356.44 o -2 8 -8 3961.53 3711.63 191.60 o 0 8 -8 1785.21 1972.25 123.97 o 2 8 -8 3775.46 4022.32 283.24 o 4 8 -8 5451.89 5491.19 337.83 o 6 8 -8 1739.19 1693.45 165.86 o -1 9 -8 4317.05 4267.47 205.22 o 1 9 -8 6371.52 6949.42 406.22 o 3 9 -8 1464.16 1412.75 151.16 o 0 10 -8 8316.51 8732.32 506.35 o -5 1 -7 10568.41 10716.33 602.15 o -3 1 -7 11630.02 11876.57 422.18 o -1 1 -7 13818.25 13717.50 466.33 o 1 1 -7 22924.82 21139.49 577.36 o 3 1 -7 12661.63 11538.90 723.75 o 5 1 -7 13325.05 13420.14 423.41 o 7 1 -7 9963.51 9361.81 351.20 o -4 2 -7 2596.63 2529.74 225.29 o -2 2 -7 3839.19 3679.27 172.71 o 0 2 -7 5262.18 5512.76 324.00 o 2 2 -7 8502.67 8115.05 344.91 o 4 2 -7 2904.56 2784.56 132.30 o 6 2 -7 3136.85 3014.12 158.82 o -5 3 -7 1554.08 1508.45 188.25 o -3 3 -7 5902.56 6546.92 389.83 o -1 3 -7 11689.42 10950.17 539.98 o 1 3 -7 5217.76 5287.98 314.99 o 3 3 -7 5781.06 5883.87 309.50 o 5 3 -7 4634.74 4519.79 190.91 o 7 3 -7 5262.21 5035.59 230.32 o -4 4 -7 6436.57 6621.15 426.01 o -2 4 -7 6735.82 6376.78 377.21 o 0 4 -7 18756.82 18760.66 856.14 o 2 4 -7 21313.90 20573.57 818.89 o 4 4 -7 5311.75 5478.73 205.01 o 6 4 -7 6649.07 6743.75 263.27 o -3 5 -7 2913.47 2838.80 159.73 o -1 5 -7 1593.91 1645.56 100.71 o 1 5 -7 79.64 95.28 23.73 o 3 5 -7 2904.94 2848.87 132.20 o 5 5 -7 4332.61 4385.50 191.40 o 7 5 -7 322.66 442.22 66.09 o -4 6 -7 7670.85 7638.46 353.58 o -2 6 -7 10049.69 9803.17 356.44 o 0 6 -7 19894.81 19680.45 673.48 o 2 6 -7 14891.12 15219.45 682.03 o 4 6 -7 8578.49 8894.37 307.77 o 6 6 -7 10508.11 10713.26 385.07 o -3 7 -7 159.65 185.40 44.55 o -1 7 -7 1252.22 1200.44 87.76 o 1 7 -7 9980.14 10033.71 324.32 o 3 7 -7 1411.67 1481.00 164.13 o 5 7 -7 374.39 424.77 60.09 o -2 8 -7 8203.51 8056.86 315.74 o 0 8 -7 8833.40 8829.93 306.71 o 2 8 -7 5273.46 5302.48 315.86 o 4 8 -7 7060.95 7594.41 401.18 o 6 8 -7 6319.72 6216.01 271.26 o -3 9 -7 3981.89 3855.17 304.15 o -1 9 -7 3928.65 3892.37 191.42 o 1 9 -7 4054.19 4303.07 288.48 o 3 9 -7 8524.32 9076.36 467.42 o 5 9 -7 3548.40 3727.22 186.25 o -2 10 -7 3374.46 3331.61 180.68 o 0 10 -7 1248.68 1160.81 88.30 o 4 10 -7 3216.25 3470.59 258.36 o -1 11 -7 13212.40 13519.77 456.52 o 3 11 -7 8747.49 8692.07 478.11 o -4 0 -6 7869.59 7751.58 465.24 o -2 0 -6 18384.61 17242.14 820.42 o 0 0 -6 16516.39 15808.17 586.48 o 2 0 -6 17037.63 15882.66 638.22 o 4 0 -6 21664.70 22070.02 879.34 o 6 0 -6 10199.61 10181.44 506.14 o 8 0 -6 6110.64 5489.20 345.67 o -5 1 -6 587.37 503.44 108.78 o -3 1 -6 2706.04 2929.45 151.95 o -1 1 -6 2070.29 2066.04 130.76 o 1 1 -6 4139.28 4377.99 138.55 o 5 1 -6 410.55 423.15 52.81 o 7 1 -6 1622.31 1570.25 109.50 o -6 2 -6 5340.53 5907.53 430.03 o -4 2 -6 8083.79 8380.28 488.79 o -2 2 -6 21863.74 20812.30 958.76 o 2 2 -6 11042.14 10676.69 306.53 o 4 2 -6 11897.27 11744.88 484.39 o 6 2 -6 17139.69 16234.50 510.85 o 8 2 -6 4778.32 4581.83 306.14 o -5 3 -6 4124.07 3982.28 323.49 o -3 3 -6 4709.42 4989.37 322.11 o -1 3 -6 21631.26 20262.67 633.51 o 1 3 -6 9209.53 9603.61 365.46 o 3 3 -6 9594.16 9805.86 435.67 o 5 3 -6 12431.28 12166.05 402.27 o 7 3 -6 9052.51 9038.49 328.80 o -4 4 -6 1023.33 981.04 137.07 o -2 4 -6 3655.23 3674.10 256.43 o 0 4 -6 4065.38 4141.99 252.15 o 2 4 -6 2426.01 2385.63 75.85 o 4 4 -6 2695.35 2592.76 128.71 o 6 4 -6 1950.10 1965.96 149.86 o -5 5 -6 7729.88 7341.33 314.27 o -3 5 -6 12444.59 11920.25 415.57 o -1 5 -6 15628.42 15482.34 470.31 o 1 5 -6 11376.38 11622.26 346.83 o 3 5 -6 14252.05 14026.32 410.27 o 5 5 -6 12142.65 12843.14 411.35 o 7 5 -6 7248.98 7352.78 298.80 o -4 6 -6 198.63 207.21 48.05 o -2 6 -6 1480.25 1519.92 100.21 o 0 6 -6 205.48 178.30 60.06 o 2 6 -6 1799.91 1812.81 91.36 o 4 6 -6 100.55 147.81 32.61 o 6 6 -6 816.97 822.37 81.63 o -3 7 -6 12555.76 12333.68 438.17 o -1 7 -6 7135.91 7794.23 266.53 o 1 7 -6 17105.25 17175.58 495.28 o 3 7 -6 19816.91 19110.49 470.72 o 5 7 -6 9472.51 9587.88 342.04 o 7 7 -6 6079.71 6127.48 371.31 o -4 8 -6 1827.62 1905.60 135.66 o -2 8 -6 4239.73 4217.04 195.63 o 0 8 -6 5074.21 4998.41 193.29 o 2 8 -6 4669.95 4571.76 279.99 o 4 8 -6 4941.36 4993.11 210.34 o 6 8 -6 4245.33 4367.02 235.87 o -3 9 -6 4129.59 4171.29 207.88 o -1 9 -6 770.61 761.21 69.75 o 1 9 -6 6556.56 6873.45 246.74 o 3 9 -6 6830.81 6234.88 359.97 o 5 9 -6 2970.54 3243.45 167.07 o -2 10 -6 5254.63 5324.69 237.95 o 0 10 -6 9646.67 9924.13 340.91 o 4 10 -6 6153.00 6420.89 375.38 o -1 11 -6 116.73 132.19 33.49 o 0 12 -6 5447.15 5167.09 302.32 o -5 1 -5 8746.07 8690.64 510.31 o -3 1 -5 16073.12 16033.87 725.63 o -1 1 -5 21857.41 21469.21 653.42 o 1 1 -5 33996.10 30324.45 787.81 o 3 1 -5 19776.45 18750.20 544.00 o 5 1 -5 18350.56 16959.96 538.27 o 7 1 -5 7215.80 7106.62 270.62 o -6 2 -5 1222.56 1271.66 178.18 o -4 2 -5 4996.96 5144.96 343.02 o -2 2 -5 11708.65 11548.49 365.24 o 0 2 -5 5716.90 5946.26 184.54 o 2 2 -5 5936.77 6031.32 206.24 o 4 2 -5 11656.16 11360.77 352.61 o 6 2 -5 2322.35 2391.59 127.73 o 8 2 -5 1919.79 1823.05 127.28 o -5 3 -5 4427.33 4450.11 341.70 o -3 3 -5 7945.25 8461.39 446.92 o -1 3 -5 9648.85 9720.96 389.15 o 1 3 -5 8822.51 8748.24 367.60 o 3 3 -5 9636.68 8646.38 1194.96 o 5 3 -5 6665.99 6694.08 248.32 o 7 3 -5 5329.02 5150.52 227.47 o -6 4 -5 3715.26 3568.56 201.48 o -4 4 -5 21853.66 20853.46 1047.64 o -2 4 -5 14382.48 14250.26 656.23 o 0 4 -5 6866.44 7181.93 236.31 o 2 4 -5 22227.25 23461.76 594.88 o 4 4 -5 20055.05 19633.19 556.09 o 6 4 -5 6145.06 6341.10 242.46 o 8 4 -5 4680.34 4561.79 311.84 o -5 5 -5 2475.71 2422.02 152.16 o -3 5 -5 374.66 334.28 51.13 o -1 5 -5 1401.97 1346.30 122.06 o 1 5 -5 7286.26 7652.98 187.77 o 3 5 -5 867.83 858.68 87.61 o 5 5 -5 72.32 88.65 26.83 o 7 5 -5 933.94 982.92 86.18 o -4 6 -5 7754.88 7881.22 312.73 o -2 6 -5 19872.65 20459.25 586.25 o 0 6 -5 21251.04 20660.78 918.97 o 2 6 -5 13995.94 14539.78 438.23 o 4 6 -5 19092.04 19530.58 575.61 o 6 6 -5 11083.62 10787.14 371.31 o -5 7 -5 1655.08 1587.17 124.98 o -3 7 -5 6252.82 6327.33 255.65 o -1 7 -5 1827.16 1901.46 142.61 o 1 7 -5 1362.70 1456.65 111.09 o 3 7 -5 4024.57 3918.19 166.87 o 5 7 -5 3589.77 3380.52 163.04 o 7 7 -5 249.28 261.28 51.21 o -4 8 -5 4130.30 4202.00 213.14 o -2 8 -5 10576.78 10624.86 362.66 o 0 8 -5 14627.66 13886.65 419.23 o 2 8 -5 9857.17 10312.62 338.04 o 4 8 -5 2383.54 2522.63 134.24 o 6 8 -5 7495.52 7765.25 298.78 o -3 9 -5 6295.11 6163.13 262.01 o -1 9 -5 6490.44 6353.19 309.14 o 1 9 -5 6773.13 6922.84 249.00 o 3 9 -5 9054.76 9448.54 437.96 o 5 9 -5 4900.87 4845.80 218.48 o -2 10 -5 1509.41 1675.60 112.71 o 0 10 -5 2552.98 2659.04 134.63 o 4 10 -5 1405.84 1382.25 97.11 o 6 10 -5 1480.75 1706.47 164.80 o -3 11 -5 8594.48 8426.53 495.61 o -1 11 -5 13616.85 13315.70 436.42 o 1 11 -5 10914.16 10683.97 443.00 o 5 11 -5 7153.15 7749.56 309.86 o -2 12 -5 166.69 158.57 44.14 o 0 12 -5 43.14 35.72 23.00 o 4 12 -5 937.46 651.60 106.13 o -1 13 -5 9984.23 9476.72 457.70 o -6 0 -4 16608.18 15611.12 821.95 o -4 0 -4 23422.36 21390.43 978.09 o -2 0 -4 14564.95 14721.86 660.10 o 2 0 -4 60935.47 50215.41 1788.69 o 6 0 -4 10271.76 9678.00 498.71 o 8 0 -4 12032.69 11699.97 588.72 o -5 1 -4 1179.58 1325.15 107.88 o -3 1 -4 4634.55 5125.47 281.66 o -1 1 -4 1809.35 1901.52 86.91 o 1 1 -4 2361.06 2324.91 85.99 o 3 1 -4 180.48 153.30 24.82 o 5 1 -4 245.36 253.36 40.64 o 7 1 -4 1274.35 1270.08 94.41 o -6 2 -4 10237.14 10569.34 615.58 o -4 2 -4 18298.26 17243.12 700.88 o -2 2 -4 11733.44 12131.91 388.34 o 0 2 -4 13822.90 13391.82 681.62 o 2 2 -4 36159.30 32180.07 860.49 o 4 2 -4 12741.59 12719.87 380.11 o 6 2 -4 11716.73 11416.93 378.25 o 8 2 -4 7553.64 6924.88 292.47 o -7 3 -4 4347.91 4416.38 281.87 o -5 3 -4 8835.09 9030.57 536.06 o -3 3 -4 5249.95 5599.84 217.84 o -1 3 -4 13606.59 14015.81 432.94 o 1 3 -4 16721.83 16405.38 421.12 o 3 3 -4 19930.74 20504.65 545.66 o 5 3 -4 10555.56 10804.27 348.38 o 7 3 -4 4826.85 4808.75 216.23 o -6 4 -4 1682.60 1656.84 123.16 o -4 4 -4 3987.58 4096.34 194.44 o -2 4 -4 6021.85 6397.93 311.99 o 0 4 -4 5871.81 6563.63 161.39 o 2 4 -4 468.59 447.33 41.57 o 4 4 -4 6288.24 6526.88 234.45 o 6 4 -4 4622.63 4478.26 198.55 o 8 4 -4 1268.92 1458.54 154.82 o -5 5 -4 15918.72 15660.37 515.64 o -3 5 -4 12623.79 12877.04 413.88 o -1 5 -4 12950.35 13008.49 320.74 o 1 5 -4 26852.62 27465.92 594.46 o 3 5 -4 22607.13 21967.47 600.95 o 5 5 -4 9723.83 10074.23 332.81 o 7 5 -4 7162.00 7018.71 287.32 o -6 6 -4 1108.79 1346.32 111.70 o -4 6 -4 59.94 96.37 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