# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_camaraite _shelx_title ' camaraite' _shelx_refln_list_code 4 _shelx_F_calc_maximum 1503.56 _exptl_crystal_F_000 3730.64 _reflns_d_resolution_high 0.7696 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x+1/2, y+1/2, z' '-x, -y, -z' '-x+1/2, -y+1/2, -z' _cell_length_a 10.6965 _cell_length_b 13.7861 _cell_length_c 21.4778 _cell_angle_alpha 99.345 _cell_angle_beta 92.315 _cell_angle_gamma 89.993 _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 2 0 0 6228.21 6420.01 133.98 o 4 0 0 42687.38 45076.84 543.93 o 6 0 0 32093.67 32652.45 377.91 o 8 0 0 322513.72 335339.88 4006.44 o 10 0 0 3076.74 4091.34 185.08 o 12 0 0 7012.99 6917.08 294.64 o -13 1 0 1436.83 1816.21 192.17 o -11 1 0 8759.34 8910.67 266.58 o -9 1 0 567.35 713.34 83.06 o -7 1 0 5288.30 4745.44 237.14 o -5 1 0 18521.06 10363.50 425.31 o -3 1 0 10985.61 6347.49 362.72 o -1 1 0 1061.94 472.87 26.95 o 1 1 0 2440.69 824.20 62.51 o 3 1 0 34297.19 21639.94 504.71 o 5 1 0 202.45 119.37 59.77 o 7 1 0 661.83 631.45 108.79 o 9 1 0 127.51 143.01 59.56 o 11 1 0 4281.56 4858.87 231.04 o 13 1 0 1749.97 2291.61 176.16 o -12 2 0 36.38 272.59 104.70 o -10 2 0 23012.73 23803.82 438.80 o -8 2 0 6882.98 7224.00 175.54 o -6 2 0 23612.01 25418.61 398.43 o -4 2 0 919.75 1467.65 72.88 o -2 2 0 1731.74 1640.32 79.98 o 0 2 0 1773.63 2062.41 56.95 o 2 2 0 31722.20 32722.44 704.75 o 4 2 0 2658.69 3436.37 98.66 o 6 2 0 24717.68 26383.52 350.50 o 8 2 0 791.43 1166.92 89.43 o 10 2 0 12434.69 11430.19 270.93 o 12 2 0 1.55 170.50 117.20 o -13 3 0 3717.89 3531.21 274.50 o -11 3 0 392.21 245.80 169.55 o -9 3 0 182.70 159.18 88.42 o -7 3 0 5579.78 5308.59 161.07 o -5 3 0 9.38 98.72 64.29 o -3 3 0 1102.23 914.57 81.48 o -1 3 0 2639.26 751.04 104.73 o 1 3 0 4869.54 1861.45 101.44 o 3 3 0 447.29 366.13 50.46 o 5 3 0 1508.30 1306.86 72.03 o 7 3 0 473.29 564.01 77.76 o 9 3 0 396.05 388.74 78.64 o 11 3 0 4981.05 4278.80 311.89 o 13 3 0 1002.89 1313.26 169.90 o -12 4 0 110071.58 113988.85 2022.17 o -10 4 0 239.55 431.57 143.09 o -8 4 0 21187.33 20758.94 448.33 o -6 4 0 772910.44 827267.00 10380.72 o -4 4 0 460267.59 516893.69 7251.85 o -2 4 0 264146.03 267860.75 3788.36 o 0 4 0 43465.86 43788.35 634.93 o 2 4 0 62374.32 70298.13 1162.42 o 4 4 0 422666.34 474326.41 5682.38 o 6 4 0 251584.94 276507.47 3392.64 o 8 4 0 21151.71 21651.31 419.32 o 10 4 0 299572.78 299886.84 4895.00 o 12 4 0 78521.61 72646.78 1858.91 o -13 5 0 723.80 1347.46 316.72 o -11 5 0 233.23 192.24 158.20 o -9 5 0 30911.05 30598.65 796.49 o -7 5 0 1505.42 1935.58 173.64 o -5 5 0 1499.59 747.53 218.08 o -1 5 0 5954.43 5957.36 159.60 o 1 5 0 2009.14 1890.47 109.43 o 3 5 0 1269.79 722.89 172.74 o 5 5 0 37064.27 31878.32 571.07 o 7 5 0 1659.57 2365.09 319.64 o 9 5 0 535.14 470.59 232.16 o 11 5 0 319.57 29.68 169.01 o 13 5 0 9606.44 9965.07 472.00 o -12 6 0 2306.95 2945.82 399.99 o -10 6 0 14116.28 14171.07 384.97 o -8 6 0 8607.30 9323.71 333.26 o -6 6 0 97565.79 100516.52 1863.73 o -4 6 0 275.48 710.09 96.15 o -2 6 0 25101.88 24234.29 876.40 o 0 6 0 367.42 1595.09 96.67 o 2 6 0 90424.72 95402.75 1540.41 o 4 6 0 5664.18 5777.48 211.50 o 6 6 0 25581.30 25030.35 576.71 o 8 6 0 483.96 421.17 109.62 o 10 6 0 33067.35 31589.34 718.39 o 12 6 0 9385.19 8465.99 420.14 o -11 7 0 3557.47 3524.43 238.51 o -9 7 0 183.00 373.40 133.90 o -7 7 0 1232.53 1219.88 164.30 o -5 7 0 16424.78 12552.09 354.94 o -3 7 0 2091.76 1244.00 227.31 o -1 7 0 12365.48 10061.86 257.84 o 1 7 0 3430.44 2442.50 139.40 o 3 7 0 2334.45 2195.32 155.99 o 5 7 0 355.11 957.61 242.57 o 7 7 0 5266.01 5156.98 257.09 o 9 7 0 1212.65 1412.13 183.43 o 11 7 0 447.81 760.29 272.51 o -12 8 0 8936.62 10058.51 664.38 o -10 8 0 5617.34 6187.81 305.65 o -8 8 0 446907.41 464553.34 6928.45 o -6 8 0 229.85 170.69 144.63 o -4 8 0 22856.61 21977.02 555.06 o -2 8 0 2997.55 2798.50 141.22 o 0 8 0 71066.22 75745.36 1137.57 o 2 8 0 1463.02 1963.47 152.56 o 4 8 0 9982.65 9896.73 406.83 o 6 8 0 10561.52 9793.37 494.42 o 8 8 0 152712.17 154334.81 2748.85 o 10 8 0 814.93 1512.56 215.28 o 12 8 0 13864.57 12939.50 552.99 o -11 9 0 105.55 322.08 187.98 o -9 9 0 658.74 662.64 194.11 o -7 9 0 64180.42 56918.18 1274.33 o -5 9 0 7359.56 7933.72 365.86 o -3 9 0 403.65 168.12 143.39 o -1 9 0 937.42 1123.88 160.89 o 1 9 0 23437.36 20437.41 426.80 o 3 9 0 3429.79 3613.75 207.08 o 5 9 0 6049.90 5133.34 307.45 o 7 9 0 989.98 1390.27 272.90 o 9 9 0 7851.83 7214.65 297.10 o 11 9 0 1434.39 1737.98 345.50 o -10 10 0 16169.91 14612.68 677.79 o -8 10 0 1374.73 2117.83 260.85 o -6 10 0 14623.80 13373.08 583.70 o -4 10 0 15214.45 12994.61 575.66 o -2 10 0 89329.69 84853.49 1580.13 o 0 10 0 20591.56 22544.65 583.39 o 2 10 0 27508.79 24895.44 512.31 o 4 10 0 2989.65 3289.18 196.18 o 6 10 0 133445.45 132996.78 2673.14 o 8 10 0 4894.58 5735.16 277.97 o 10 10 0 8685.17 8157.49 326.59 o -9 11 0 4323.43 4117.46 426.41 o -7 11 0 1978.01 2890.64 364.41 o -5 11 0 11483.27 11217.03 870.09 o -3 11 0 1734.23 1255.98 228.77 o -1 11 0 2338.60 2605.78 229.22 o 1 11 0 9880.29 9363.52 1220.87 o 3 11 0 6260.12 6694.28 262.63 o 5 11 0 1253.95 1431.93 208.41 o 7 11 0 58.11 261.44 151.72 o 9 11 0 15751.13 16739.85 542.62 o -10 12 0 4260.21 5030.20 481.66 o -8 12 0 10023.64 10880.38 589.13 o -6 12 0 22532.12 22470.70 868.27 o -4 12 0 60647.73 56837.94 2385.57 o -2 12 0 112679.32 108417.37 2017.65 o 0 12 0 14885.38 14296.07 475.52 o 2 12 0 64273.68 60527.82 1375.87 o 4 12 0 56635.65 56802.58 1152.78 o 6 12 0 8651.40 9253.18 390.69 o 8 12 0 8510.51 7825.22 367.74 o 10 12 0 23937.27 23888.18 733.38 o -9 13 0 2776.36 4295.13 452.81 o -7 13 0 1005.28 876.50 239.89 o -5 13 0 316.34 488.10 228.45 o -3 13 0 8073.55 7144.99 430.21 o -1 13 0 11.94 22.17 131.11 o 1 13 0 7.27 69.33 128.50 o 3 13 0 755.13 934.35 157.26 o 5 13 0 735.67 648.46 213.18 o 7 13 0 2712.68 3711.58 386.40 o 9 13 0 946.25 1271.31 218.86 o -8 14 0 2301.96 2391.48 364.55 o -6 14 0 6741.40 6001.63 672.85 o -4 14 0 2440.02 1214.52 253.37 o -2 14 0 15355.83 13667.36 617.94 o 0 14 0 15957.53 15673.56 541.30 o 2 14 0 1076.50 1155.33 199.78 o 4 14 0 1639.96 1464.57 214.11 o 6 14 0 4764.93 5290.75 353.20 o 8 14 0 15262.71 15935.59 596.67 o -7 15 0 391.92 818.41 284.62 o -5 15 0 2.49 1884.99 444.41 o -3 15 0 23914.25 23426.91 896.78 o -1 15 0 4533.54 4238.16 523.43 o 1 15 0 415.32 459.50 177.75 o 5 15 0 19132.89 18591.73 648.31 o 7 15 0 4775.30 5322.49 376.01 o -4 16 0 845.97 1922.76 307.42 o -2 16 0 6200.41 6046.46 438.49 o 0 16 0 139665.05 133829.14 2575.32 o 2 16 0 307.03 300.86 174.90 o 4 16 0 5300.64 7594.85 664.11 o -3 17 0 2473.42 4922.79 472.47 o -1 17 0 21.58 509.97 203.33 o 1 17 0 1058.93 1260.01 227.17 o 3 17 0 2311.96 2767.05 377.60 o -3 -17 1 103.86 290.89 239.58 o -1 -17 1 178.80 384.01 182.22 o 1 -17 1 1534.51 1364.11 291.02 o 3 -17 1 6348.01 6182.93 489.33 o -4 -16 1 10062.41 8801.31 553.68 o -2 -16 1 4548.93 4702.43 358.22 o 0 -16 1 4970.07 5346.64 371.55 o 2 -16 1 37.92 792.28 229.98 o 4 -16 1 85828.90 84853.38 2393.06 o 6 -16 1 1594.63 2374.33 496.84 o -7 -15 1 2879.46 4184.96 455.62 o -5 -15 1 132.31 493.40 268.12 o -3 -15 1 16941.20 16657.07 826.40 o -1 -15 1 9121.51 8934.03 415.45 o 1 -15 1 1090.07 1452.01 337.44 o 3 -15 1 168.34 249.75 239.68 o 5 -15 1 5311.06 6061.92 739.01 o 7 -15 1 4637.08 6058.52 508.60 o -8 -14 1 1847.93 3409.66 476.47 o -6 -14 1 5747.74 5219.15 334.64 o -4 -14 1 4332.26 6065.33 338.31 o -2 -14 1 7726.58 7123.65 360.87 o 0 -14 1 9189.60 9548.47 408.28 o 2 -14 1 18064.12 17589.85 716.65 o 4 -14 1 118.89 1193.00 245.22 o 6 -14 1 10534.61 11167.15 606.26 o 8 -14 1 1483.68 2749.21 384.75 o -9 -13 1 2760.76 3726.00 313.41 o -7 -13 1 266.29 596.34 173.59 o -5 -13 1 760.52 1113.36 233.16 o -3 -13 1 10868.72 9463.65 332.48 o -1 -13 1 7775.74 7101.99 347.42 o 1 -13 1 851.27 1004.37 247.91 o 3 -13 1 1430.07 884.40 249.65 o 5 -13 1 10279.92 10111.05 553.20 o 7 -13 1 4826.93 4918.77 521.80 o 9 -13 1 569.90 1836.02 325.18 o -10 -12 1 49538.96 46164.64 1065.23 o -8 -12 1 39391.34 37244.73 901.39 o -6 -12 1 22242.33 22004.95 625.22 o -4 -12 1 11901.80 10917.17 400.08 o -2 -12 1 5269.33 5775.07 241.79 o 0 -12 1 52738.36 49847.08 1105.39 o 2 -12 1 131686.14 127565.82 2316.57 o 4 -12 1 12019.28 11214.58 432.43 o 6 -12 1 92190.77 88684.86 2279.29 o 8 -12 1 21128.76 17814.78 1134.74 o 10 -12 1 1761.40 3122.65 401.63 o -9 -11 1 1079.91 1287.11 331.92 o -7 -11 1 11535.71 10248.34 401.06 o -5 -11 1 3672.38 3613.63 286.25 o -3 -11 1 1504.24 861.66 166.43 o -1 -11 1 1129.68 1498.21 197.95 o 1 -11 1 9773.47 8635.38 348.17 o 3 -11 1 1255.05 1099.50 223.01 o 5 -11 1 2094.01 1786.20 212.61 o 7 -11 1 680.01 1469.84 288.99 o 9 -11 1 161.43 627.86 228.00 o -10 -10 1 31315.30 27987.41 661.08 o -8 -10 1 5983.63 6053.83 302.41 o -6 -10 1 14428.20 13791.60 443.78 o -4 -10 1 7027.22 7185.07 256.53 o -2 -10 1 40576.20 37592.57 686.99 o 0 -10 1 21563.11 25176.11 579.23 o 2 -10 1 30038.58 28175.57 673.81 o 4 -10 1 1172.53 2140.77 254.51 o 6 -10 1 11898.02 12723.24 574.95 o 8 -10 1 8222.71 8357.87 489.08 o 10 -10 1 11744.59 11766.73 848.87 o -11 -9 1 511.07 569.08 336.58 o -9 -9 1 3084.79 3414.83 225.48 o -7 -9 1 27001.83 26081.03 590.71 o -5 -9 1 1377.27 2311.71 223.39 o -3 -9 1 1205.28 997.56 129.52 o -1 -9 1 4599.75 3888.50 180.89 o 1 -9 1 79774.82 68484.01 1204.94 o 3 -9 1 22489.72 19600.29 1143.47 o 5 -9 1 1068.34 1119.99 457.59 o 7 -9 1 26513.87 26136.44 925.41 o 9 -9 1 16330.88 16959.20 605.51 o 11 -9 1 16880.53 18446.76 610.49 o -12 -8 1 8821.81 8807.04 426.97 o -10 -8 1 8821.79 9377.75 449.73 o -8 -8 1 18990.16 18359.91 463.70 o -6 -8 1 130.54 235.49 118.18 o -4 -8 1 823390.50 875074.69 13012.70 o -2 -8 1 160.15 255.08 75.72 o 0 -8 1 27314.68 26281.23 554.36 o 2 -8 1 186.69 463.65 94.71 o 4 -8 1 53797.88 57222.44 1128.57 o 6 -8 1 1040.53 1450.82 169.56 o 8 -8 1 17584.73 16857.95 495.39 o 10 -8 1 1610.24 2884.79 282.14 o 12 -8 1 354484.72 333579.88 7831.23 o -11 -7 1 2228.87 2155.43 217.19 o -9 -7 1 400.96 470.80 102.54 o -7 -7 1 74.73 0.00 74.90 o -5 -7 1 2145.02 2443.83 171.17 o -3 -7 1 437.49 334.26 90.24 o -1 -7 1 6256.74 3871.36 155.34 o 1 -7 1 6005.09 4571.51 179.28 o 3 -7 1 1552.57 1193.76 148.41 o 5 -7 1 1402.45 1401.00 302.09 o 7 -7 1 134.38 201.06 149.91 o 9 -7 1 10.18 33.58 116.64 o 11 -7 1 166.58 411.44 211.97 o -12 -6 1 5896.21 5984.47 308.92 o -10 -6 1 11319.92 10400.77 367.84 o -8 -6 1 1031.90 1061.68 125.93 o -6 -6 1 110623.25 117352.14 1569.25 o -4 -6 1 44219.24 49640.41 718.61 o -2 -6 1 30208.99 30593.18 585.56 o 0 -6 1 1471.92 1943.70 103.94 o 2 -6 1 96417.54 95007.97 1645.60 o 4 -6 1 28017.98 29959.69 570.82 o 6 -6 1 14522.90 14707.23 342.00 o 8 -6 1 7964.49 8091.86 311.22 o 10 -6 1 39823.30 40017.36 759.13 o 12 -6 1 1782.24 2292.75 506.82 o -13 -5 1 212.83 825.29 225.06 o -11 -5 1 3607.62 3584.55 260.21 o -9 -5 1 19316.22 19603.61 522.17 o -7 -5 1 472.39 751.94 88.13 o -5 -5 1 15032.92 13597.35 471.74 o -3 -5 1 142110.64 110854.01 2551.28 o -1 -5 1 1835.15 2219.96 122.38 o 1 -5 1 623.26 487.66 85.92 o 3 -5 1 52917.14 41121.16 772.98 o 5 -5 1 129141.59 116694.89 2206.87 o 7 -5 1 7.73 0.00 83.88 o 9 -5 1 775.79 661.36 124.58 o 11 -5 1 1279.82 1258.90 252.59 o 13 -5 1 33712.49 31836.13 1261.11 o -12 -4 1 12172.37 11891.51 468.37 o -10 -4 1 81804.19 83213.27 1136.66 o -8 -4 1 48835.28 47990.38 742.14 o -6 -4 1 774932.75 860833.69 11383.60 o -4 -4 1 37313.34 38447.81 551.69 o -2 -4 1 84.58 206.85 71.87 o 0 -4 1 155375.44 159669.02 2183.62 o 2 -4 1 66.31 109.73 56.92 o 4 -4 1 37332.38 40446.10 708.84 o 6 -4 1 784567.88 870980.56 10142.29 o 8 -4 1 49633.21 48868.63 744.17 o 10 -4 1 81872.45 79364.15 1746.47 o 12 -4 1 12347.33 12353.66 453.39 o -13 -3 1 2340.85 2804.22 195.91 o -11 -3 1 5948.04 6207.85 258.38 o -9 -3 1 577.89 412.79 72.64 o -7 -3 1 91.41 105.77 58.41 o -5 -3 1 5570.73 3165.42 103.94 o -3 -3 1 520.16 130.69 42.13 o -1 -3 1 1901.09 1105.47 63.82 o 1 -3 1 810.47 231.53 52.78 o 3 -3 1 3427.46 2292.40 111.65 o 5 -3 1 156.18 166.76 71.57 o 7 -3 1 893.49 704.15 87.91 o 9 -3 1 915.33 888.55 123.65 o 11 -3 1 7212.91 7551.15 424.31 o 13 -3 1 37.82 234.90 134.59 o -12 -2 1 53.67 245.88 95.95 o -10 -2 1 22478.90 23835.11 370.88 o -8 -2 1 6403.73 7138.44 174.10 o -6 -2 1 24053.55 25979.95 402.81 o -4 -2 1 726.23 1218.46 75.35 o -2 -2 1 2156.98 1920.14 69.15 o 0 -2 1 833.15 1322.15 54.85 o 2 -2 1 32537.56 33809.54 456.08 o 4 -2 1 1858.22 2602.13 83.09 o 6 -2 1 24495.85 26446.05 316.72 o 8 -2 1 1036.47 1180.32 100.97 o 10 -2 1 13190.04 12311.88 326.73 o 12 -2 1 93.25 256.16 119.15 o -13 -1 1 836.29 1735.95 148.04 o -11 -1 1 491.99 179.24 96.66 o -9 -1 1 94.34 121.37 55.24 o -7 -1 1 36099.97 32815.24 679.53 o -5 -1 1 333.33 135.64 122.07 o -3 -1 1 519.21 898.80 134.82 o -1 -1 1 2412.94 1323.81 58.28 o 1 -1 1 4388.06 2005.51 113.71 o 3 -1 1 2246.96 1562.14 74.28 o 5 -1 1 235.71 255.53 71.93 o 7 -1 1 15668.78 13590.22 268.70 o 9 -1 1 246.99 237.80 73.44 o 11 -1 1 409.46 671.25 129.02 o 13 -1 1 136.11 331.08 111.60 o -12 0 1 615215.00 596108.13 6975.72 o -10 0 1 5803.19 6043.09 171.16 o -8 0 1 19582.77 20186.97 294.74 o -6 0 1 31216.35 34510.32 423.57 o -4 0 1 150668.86 156397.03 2289.27 o -2 0 1 11505.28 12817.91 444.41 o 2 0 1 9691.55 9291.75 123.64 o 4 0 1 1675207.00 1662352.25 24100.04 o 6 0 1 4463.32 5103.43 117.22 o 8 0 1 21220.42 21971.70 314.29 o 10 0 1 16914.24 17463.69 383.79 o 12 0 1 6975.20 6912.83 288.52 o -13 1 1 402.49 534.89 130.48 o -11 1 1 7619.70 6711.84 229.46 o -9 1 1 43.44 91.64 56.43 o -7 1 1 4247.84 4304.47 269.79 o -5 1 1 173.17 288.21 60.80 o -3 1 1 20155.66 12638.14 975.69 o -1 1 1 4410.13 2185.88 139.46 o 1 1 1 1959.93 1166.10 163.53 o 3 1 1 766.77 134.15 113.51 o 5 1 1 7195.21 4495.61 174.68 o 7 1 1 2208.58 2125.33 115.47 o 9 1 1 2096.32 2452.54 129.72 o 11 1 1 632.25 635.89 131.10 o 13 1 1 665.87 511.52 128.63 o -12 2 1 7.72 110.87 104.60 o -10 2 1 14129.50 12380.31 297.88 o -8 2 1 8180.00 8747.90 236.13 o -6 2 1 21093.51 21004.68 369.68 o -4 2 1 186.29 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