# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_2 _shelx_title ' khvorovite in I-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 542.40 _exptl_crystal_F_000 693.37 _reflns_d_resolution_high 0.7095 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' _cell_length_a 11.3537 _cell_length_b 10.9598 _cell_length_c 10.2713 _cell_angle_alpha 90.323 _cell_angle_beta 89.995 _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 2 0 0 13180.87 14261.76 131.35 o 4 0 0 1088.15 1718.77 165.12 o 6 0 0 258539.30 253013.70 4515.26 o 8 0 0 467.84 3402.46 492.45 o 10 0 0 15279.27 14886.03 544.66 o 12 0 0 35591.24 34547.11 415.45 o 14 0 0 94.87 1164.31 100.80 o 16 0 0 1649.55 1762.06 132.19 o -15 1 0 1579.02 1334.08 116.71 o -13 1 0 4627.79 4323.41 136.17 o -11 1 0 6440.94 6038.70 140.10 o -9 1 0 7943.11 8194.44 149.64 o -7 1 0 13546.79 12995.28 143.82 o -5 1 0 22678.96 23327.35 574.35 o -3 1 0 5004.61 5844.07 250.83 o -1 1 0 28960.09 28913.25 240.25 o 1 1 0 29840.04 31109.77 414.79 o 3 1 0 4992.55 5455.78 187.50 o 5 1 0 21728.76 23062.29 191.95 o 7 1 0 13765.50 14395.83 208.42 o 9 1 0 7774.91 7837.00 117.53 o 11 1 0 6114.39 6294.08 142.98 o 13 1 0 4544.16 4475.96 153.86 o 15 1 0 1461.47 1234.21 118.03 o -14 2 0 1008.77 1238.30 101.46 o -12 2 0 11058.95 10634.18 191.12 o -10 2 0 8934.95 9211.68 164.72 o -8 2 0 1867.33 2487.79 103.26 o -6 2 0 34532.70 34622.79 319.40 o -4 2 0 4011.26 4155.84 227.43 o -2 2 0 7731.01 8951.16 384.80 o 0 2 0 16793.58 16266.90 891.29 o 2 2 0 7259.11 8968.29 1111.85 o 4 2 0 3844.14 3575.48 252.15 o 6 2 0 34685.34 34739.25 266.92 o 8 2 0 1700.17 2506.85 90.39 o 10 2 0 8798.20 8899.43 128.43 o 12 2 0 11330.10 10511.48 337.71 o 14 2 0 916.65 1540.56 452.08 o -15 3 0 10864.06 11209.43 281.69 o -13 3 0 1306.65 1574.81 90.78 o -11 3 0 866.48 2045.51 147.87 o -9 3 0 59787.88 58027.53 613.92 o -7 3 0 1111.64 1620.51 311.67 o -5 3 0 16590.77 17487.46 174.13 o -3 3 0 184073.05 178605.28 2423.05 o -1 3 0 6840.19 7302.21 305.97 o 1 3 0 6965.61 7854.13 74.15 o 3 3 0 184553.14 182732.41 1349.52 o 5 3 0 16570.24 17980.99 190.72 o 7 3 0 1105.09 1799.76 170.39 o 9 3 0 59960.63 58587.59 502.98 o 11 3 0 867.52 1883.95 80.87 o 13 3 0 1276.82 1524.39 126.15 o 15 3 0 10753.51 10563.30 358.33 o -14 4 0 2745.11 2430.60 227.87 o -12 4 0 249.42 503.32 182.97 o -10 4 0 13974.70 13838.75 190.74 o -8 4 0 1435.43 1375.20 344.00 o -6 4 0 9289.92 10230.83 766.97 o -4 4 0 52434.05 54518.32 438.68 o -2 4 0 1984.53 1914.02 38.39 o 0 4 0 4315.05 5036.00 583.57 o 2 4 0 1792.19 1498.22 35.04 o 4 4 0 52937.92 58180.41 748.11 o 6 4 0 9265.95 9944.88 916.16 o 8 4 0 1564.58 1372.11 277.16 o 10 4 0 13937.23 14544.18 174.09 o 12 4 0 225.75 448.86 169.07 o 14 4 0 2529.21 2462.02 326.74 o -15 5 0 2406.75 2370.61 140.98 o -13 5 0 3960.54 4124.85 246.15 o -11 5 0 2708.51 2614.03 125.20 o -9 5 0 11701.23 11931.74 168.71 o -7 5 0 9737.13 10306.14 132.35 o -5 5 0 28459.10 27965.99 361.55 o -3 5 0 64218.48 63335.70 476.05 o -1 5 0 39618.43 42545.96 358.91 o 1 5 0 39127.30 40252.63 365.20 o 3 5 0 64585.48 63923.10 457.40 o 5 5 0 29192.97 29056.56 260.34 o 7 5 0 9551.19 9683.07 110.39 o 9 5 0 12067.14 12161.12 162.08 o 11 5 0 2969.50 3222.77 110.99 o 13 5 0 3840.57 3936.24 158.51 o 15 5 0 2514.44 2307.42 192.47 o -14 6 0 71.46 512.60 104.28 o -12 6 0 19958.85 19194.71 275.87 o -10 6 0 311.98 520.19 179.31 o -8 6 0 11063.58 11275.30 159.84 o -6 6 0 128649.04 122442.24 961.46 o -4 6 0 1640.74 1723.61 245.86 o -2 6 0 10722.18 11206.09 135.58 o 0 6 0 161521.14 158304.88 1328.91 o 2 6 0 10423.05 10806.36 132.80 o 4 6 0 1749.19 1953.08 97.85 o 6 6 0 128867.15 126374.08 1113.90 o 8 6 0 10982.11 11457.80 224.51 o 10 6 0 310.04 458.45 66.40 o 12 6 0 19919.01 19670.16 313.94 o 14 6 0 70.31 289.19 183.11 o -13 7 0 2565.45 2382.58 119.93 o -11 7 0 3571.44 3314.66 163.08 o -9 7 0 238.52 449.39 164.69 o -7 7 0 4078.45 4367.83 93.19 o -5 7 0 10693.71 10022.13 344.29 o -3 7 0 3120.44 3489.16 319.72 o -1 7 0 5450.79 5320.39 129.15 o 1 7 0 5793.85 5994.66 79.83 o 3 7 0 3192.33 3568.90 312.41 o 5 7 0 9997.93 9990.60 395.48 o 7 7 0 4219.59 4679.25 88.21 o 9 7 0 257.89 648.89 199.06 o 11 7 0 3280.77 3788.53 256.54 o 13 7 0 2559.79 2632.58 157.13 o -12 8 0 7847.40 7696.84 165.40 o -10 8 0 9909.99 9664.83 169.27 o -8 8 0 2165.47 2133.80 107.94 o -6 8 0 16245.43 15796.36 354.97 o -4 8 0 4712.00 5207.28 97.52 o -2 8 0 10770.67 11178.97 151.25 o 0 8 0 30557.53 29172.29 641.34 o 2 8 0 11067.22 12069.11 126.57 o 4 8 0 4673.92 4987.59 95.83 o 6 8 0 16660.21 16383.95 323.81 o 8 8 0 2404.60 2886.64 309.04 o 10 8 0 9604.54 9601.91 230.65 o 12 8 0 7936.77 7893.20 225.40 o -13 9 0 2221.26 2059.58 152.99 o -11 9 0 255.33 405.37 82.38 o -9 9 0 19682.46 19251.97 297.06 o -7 9 0 7223.79 7302.53 232.84 o -5 9 0 442.85 795.91 62.24 o -3 9 0 24741.01 24046.91 270.68 o -1 9 0 2552.75 2922.14 250.54 o 1 9 0 2703.80 3189.22 95.80 o 3 9 0 24845.95 24392.45 247.84 o 5 9 0 413.66 753.48 228.31 o 7 9 0 7289.65 7676.87 131.34 o 9 9 0 19766.40 19928.83 276.82 o 11 9 0 245.05 525.75 97.48 o 13 9 0 2110.19 1908.47 149.80 o -12 10 0 479.87 451.47 100.20 o -10 10 0 3028.25 3269.46 140.35 o -8 10 0 1117.16 649.08 73.32 o -6 10 0 4761.16 4810.46 337.27 o -4 10 0 776.08 846.54 146.99 o -2 10 0 659.04 646.53 109.69 o 0 10 0 18571.98 17998.06 771.22 o 2 10 0 592.97 658.98 146.40 o 4 10 0 805.40 1076.90 149.91 o 6 10 0 4928.34 5024.59 189.55 o 8 10 0 1016.92 947.11 70.86 o 10 10 0 3034.61 3272.54 143.87 o 12 10 0 525.54 698.60 124.90 o -11 11 0 5090.80 5096.21 175.02 o -9 11 0 6020.89 6122.98 389.34 o -7 11 0 7381.74 7355.35 157.79 o -5 11 0 12813.14 12790.86 212.50 o -3 11 0 24903.88 24204.30 313.10 o -1 11 0 19728.56 19958.49 881.64 o 1 11 0 19797.45 20163.13 224.73 o 3 11 0 25374.72 24254.51 279.69 o 5 11 0 13116.66 13190.92 414.20 o 7 11 0 7255.03 7421.74 154.06 o 9 11 0 6319.29 6358.79 254.93 o 11 11 0 5243.40 5433.42 180.57 o -10 12 0 892.73 956.46 150.79 o -8 12 0 304.15 204.26 84.67 o -6 12 0 12764.84 12513.27 220.30 o -4 12 0 1725.82 1878.10 98.66 o -2 12 0 855.92 1011.94 84.56 o 0 12 0 19607.68 18712.46 247.10 o 2 12 0 778.11 1037.21 72.64 o 4 12 0 1813.90 1965.33 201.40 o 6 12 0 12731.09 12494.90 203.49 o 8 12 0 281.39 188.65 76.22 o 10 12 0 916.17 1001.90 150.79 o -7 13 0 177.28 170.26 81.88 o -5 13 0 1971.15 1702.91 112.86 o -3 13 0 1167.15 1197.15 113.39 o -1 13 0 220.62 507.85 179.75 o 1 13 0 237.84 354.12 61.45 o 3 13 0 1260.01 1390.22 225.82 o 5 13 0 1790.36 1942.65 225.97 o 7 13 0 159.91 77.31 77.62 o -6 14 0 5566.74 5165.46 203.20 o -4 14 0 9123.12 9220.91 257.85 o -2 14 0 4338.23 4634.72 147.05 o 0 14 0 5072.54 5102.22 311.24 o 2 14 0 4386.36 4899.07 135.63 o 4 14 0 9076.39 9444.12 279.79 o 6 14 0 5732.43 5637.70 156.49 o -3 15 0 2988.20 2698.79 148.45 o -1 15 0 177.27 346.29 90.97 o 1 15 0 167.68 278.89 77.37 o 3 15 0 2926.42 2894.48 137.92 o -2 -15 1 2120.83 2262.28 99.52 o 0 -15 1 5999.61 5884.83 149.85 o 2 -15 1 2202.47 2241.34 108.69 o -5 -14 1 325.98 778.02 190.13 o -3 -14 1 12839.00 12494.56 202.71 o -1 -14 1 1579.19 1890.02 132.22 o 1 -14 1 1580.34 2067.59 101.59 o 3 -14 1 12762.70 11705.12 220.45 o 5 -14 1 303.48 586.21 114.67 o -8 -13 1 5234.64 5292.38 318.11 o -6 -13 1 887.61 1020.61 89.40 o -4 -13 1 388.63 454.45 74.74 o -2 -13 1 7114.97 6936.26 207.69 o 0 -13 1 1091.12 1385.37 83.25 o 2 -13 1 6939.15 6563.48 262.24 o 4 -13 1 410.26 351.25 165.56 o 6 -13 1 808.01 851.89 99.56 o 8 -13 1 5037.61 4971.93 331.57 o -9 -12 1 11195.28 11855.47 243.66 o -7 -12 1 855.02 730.33 88.23 o -5 -12 1 1316.95 1514.85 88.99 o -3 -12 1 15178.90 14996.76 192.85 o -1 -12 1 700.72 992.24 73.40 o 1 -12 1 645.79 1141.20 174.34 o 3 -12 1 15325.95 14245.03 279.63 o 5 -12 1 1404.17 1624.46 175.07 o 7 -12 1 781.75 751.90 131.92 o 9 -12 1 11348.18 11344.99 234.39 o -10 -11 1 10600.49 10304.84 206.32 o -8 -11 1 787.56 915.01 174.34 o -6 -11 1 10104.59 9484.16 177.26 o -4 -11 1 5593.11 5765.57 128.96 o -2 -11 1 3174.43 3659.92 101.69 o 0 -11 1 9859.98 9849.05 419.61 o 2 -11 1 3090.68 3491.06 118.75 o 4 -11 1 5580.06 5812.55 140.48 o 6 -11 1 9627.30 9189.23 158.05 o 8 -11 1 756.76 525.78 118.91 o 10 -11 1 11131.56 10902.15 229.82 o -11 -10 1 2421.61 2020.64 126.47 o -9 -10 1 3728.90 4002.78 242.64 o -7 -10 1 1211.60 1374.43 111.01 o -5 -10 1 9991.35 9797.15 436.43 o -3 -10 1 407.89 1111.62 213.24 o -1 -10 1 7729.53 7887.81 189.70 o 1 -10 1 7960.87 7833.39 168.20 o 3 -10 1 443.23 848.77 192.47 o 5 -10 1 9573.88 9706.79 276.87 o 7 -10 1 1297.54 1329.61 125.20 o 9 -10 1 4051.61 3719.59 135.64 o 11 -10 1 2211.89 1779.03 214.27 o -12 -9 1 4039.72 4033.58 190.28 o -10 -9 1 1012.82 914.74 90.09 o -8 -9 1 11197.30 11331.12 219.09 o -6 -9 1 25470.76 25297.93 274.24 o -4 -9 1 28679.57 29214.42 297.90 o -2 -9 1 16997.72 18056.54 195.04 o 0 -9 1 58114.16 56330.05 718.71 o 2 -9 1 17261.65 18043.27 235.96 o 4 -9 1 28538.09 28388.88 439.94 o 6 -9 1 25433.46 24860.76 300.71 o 8 -9 1 11309.35 11036.06 184.16 o 10 -9 1 965.46 919.61 84.17 o 12 -9 1 4046.88 3982.44 287.40 o -13 -8 1 7751.53 8075.65 261.47 o -11 -8 1 1969.03 2255.52 111.30 o -9 -8 1 12396.96 12037.28 184.43 o -7 -8 1 8922.01 8885.87 136.41 o -5 -8 1 9933.68 9996.52 170.97 o -3 -8 1 26147.68 25579.34 446.38 o -1 -8 1 11969.60 11555.95 192.04 o 1 -8 1 12186.18 12545.10 244.54 o 3 -8 1 25734.92 25257.81 323.23 o 5 -8 1 9509.99 9114.56 132.36 o 7 -8 1 9160.92 9313.90 135.58 o 9 -8 1 12053.97 11809.09 181.09 o 11 -8 1 1800.84 1798.79 94.60 o 13 -8 1 8117.24 8241.39 236.79 o -14 -7 1 333.21 51.34 172.47 o -12 -7 1 3213.77 3819.45 151.04 o -10 -7 1 2270.04 2215.99 95.48 o -8 -7 1 4973.46 5198.62 333.17 o -6 -7 1 353.55 1073.30 170.68 o -4 -7 1 468.90 543.53 68.59 o -2 -7 1 3723.30 3601.43 155.33 o 0 -7 1 2348.65 3254.35 363.30 o 2 -7 1 3424.03 3499.12 212.22 o 4 -7 1 514.68 568.67 37.15 o 6 -7 1 346.58 750.72 168.05 o 8 -7 1 4710.83 4919.63 326.89 o 10 -7 1 2207.46 1965.77 93.84 o 12 -7 1 3410.65 3566.64 128.37 o 14 -7 1 315.89 87.18 178.00 o -13 -6 1 2540.23 2615.09 157.46 o -11 -6 1 5424.26 5624.28 208.56 o -9 -6 1 21439.26 21087.50 236.23 o -7 -6 1 7692.65 8353.02 174.78 o -5 -6 1 25459.27 25094.02 222.85 o -3 -6 1 79603.40 76520.72 668.10 o -1 -6 1 27113.65 27441.46 816.99 o 1 -6 1 26611.61 26136.42 214.57 o 3 -6 1 79088.34 76272.07 1392.52 o 5 -6 1 25530.90 25551.08 220.05 o 7 -6 1 7592.59 7679.45 124.75 o 9 -6 1 21392.60 20841.03 275.61 o 11 -6 1 5312.48 5645.14 139.15 o 13 -6 1 2641.13 2692.22 121.61 o -14 -5 1 490.48 567.16 155.33 o -12 -5 1 5349.84 5153.50 176.09 o -10 -5 1 4366.30 4523.29 106.33 o -8 -5 1 1152.23 2390.10 347.80 o -6 -5 1 17657.40 17166.10 429.56 o -4 -5 1 18381.07 18375.61 321.77 o -2 -5 1 4879.01 5271.28 163.08 o 0 -5 1 93434.62 97168.73 1392.81 o 2 -5 1 4575.42 4303.84 87.46 o 4 -5 1 18826.95 19674.50 173.99 o 6 -5 1 17009.30 16384.26 287.25 o 8 -5 1 1119.76 1541.54 75.22 o 10 -5 1 4531.91 5254.51 224.94 o 12 -5 1 5085.79 4900.13 126.85 o 14 -5 1 440.82 545.54 99.76 o -15 -4 1 3217.48 3151.52 312.70 o -13 -4 1 297.56 396.40 95.08 o -11 -4 1 472.62 207.89 192.62 o -9 -4 1 13837.35 14343.11 166.45 o -7 -4 1 2345.22 2564.66 55.34 o -5 -4 1 2448.71 2113.17 241.18 o -3 -4 1 14749.71 15683.81 266.48 o -1 -4 1 1850.69 2166.94 310.65 o 1 -4 1 2015.01 2386.48 156.93 o 3 -4 1 14886.44 15438.77 370.91 o 5 -4 1 2221.70 1952.60 288.27 o 7 -4 1 2287.25 2279.65 86.88 o 9 -4 1 14102.50 13996.12 394.16 o 11 -4 1 463.58 398.93 179.60 o 13 -4 1 306.67 284.08 79.25 o 15 -4 1 3418.13 3204.34 153.41 o -14 -3 1 3586.10 3447.19 167.39 o -12 -3 1 14164.32 13254.61 375.74 o -10 -3 1 10109.54 10691.16 152.79 o -8 -3 1 32379.20 31858.13 448.13 o -6 -3 1 80482.12 77199.04 568.36 o -4 -3 1 16983.11 17038.80 134.31 o -2 -3 1 109549.10 113470.41 816.07 o 0 -3 1 197656.94 200326.83 3899.37 o 2 -3 1 109526.76 113479.76 2000.36 o 4 -3 1 16904.60 16686.59 145.90 o 6 -3 1 80316.23 76841.56 586.01 o 8 -3 1 32214.74 31021.84 355.31 o 10 -3 1 10177.56 10724.42 219.09 o 12 -3 1 14260.61 13487.24 219.65 o 14 -3 1 3536.53 3377.25 151.91 o -15 -2 1 2943.07 2612.62 161.79 o -13 -2 1 1289.34 1323.20 95.75 o -11 -2 1 2934.04 3232.07 116.35 o -9 -2 1 22170.17 22195.01 408.20 o -7 -2 1 7834.27 7480.95 97.08 o -5 -2 1 8686.04 8904.19 180.48 o -3 -2 1 53329.25 53418.81 390.57 o -1 -2 1 10689.91 10129.11 163.52 o 1 -2 1 11148.37 11745.93 108.23 o 3 -2 1 53109.86 54263.70 407.92 o 5 -2 1 8193.93 7736.39 89.60 o 7 -2 1 8048.07 8349.73 113.38 o 9 -2 1 22057.92 21763.98 274.87 o 11 -2 1 2736.67 2777.36 110.28 o 13 -2 1 1318.17 1618.64 116.71 o 15 -2 1 2796.11 2507.00 127.89 o -14 -1 1 357.21 325.86 80.20 o -12 -1 1 3407.70 3346.00 127.24 o -10 -1 1 1755.29 2111.99 149.77 o -8 -1 1 2918.64 2797.74 73.27 o -6 -1 1 30034.56 30230.93 265.82 o -4 -1 1 5723.13 6251.30 174.49 o -2 -1 1 1388.47 1243.35 115.98 o 0 -1 1 19130.34 19934.95 235.18 o 2 -1 1 1536.43 1980.14 274.67 o 4 -1 1 5464.68 5283.35 70.67 o 6 -1 1 30337.94 29447.18 284.59 o 8 -1 1 3139.33 3316.63 81.15 o 10 -1 1 1756.30 1754.31 78.80 o 12 -1 1 3585.76 3406.81 212.66 o 14 -1 1 343.48 667.82 172.00 o -15 0 1 6988.68 6548.93 189.16 o -13 0 1 7479.34 8179.89 159.44 o -11 0 1 1694.16 2903.19 102.05 o -9 0 1 41013.64 39318.26 404.55 o -7 0 1 8096.03 8620.91 245.57 o -5 0 1 59574.27 59850.59 1289.99 o -3 0 1 174673.72 176617.23 1392.80 o -1 0 1 26087.37 27182.43 193.04 o 1 0 1 26243.04 27302.51 366.67 o 3 0 1 174913.09 177039.06 1550.75 o 5 0 1 58987.10 59602.01 545.69 o 7 0 1 8102.17 8763.49 197.30 o 9 0 1 40928.22 39118.93 373.80 o 11 0 1 1608.10 2937.48 109.77 o 13 0 1 7438.84 8308.60 196.63 o 15 0 1 7006.12 6693.00 198.43 o -14 1 1 281.45 496.27 132.80 o -12 1 1 2558.03 2418.00 183.41 o -10 1 1 1081.58 1080.23 68.14 o -8 1 1 2795.70 3081.04 176.39 o -6 1 1 26289.16 25325.09 241.95 o -4 1 1 1528.70 1248.56 43.33 o -2 1 1 5489.70 5520.70 168.93 o 0 1 1 23402.03 23760.00 455.59 o 2 1 1 5065.67 4657.41 56.39 o 4 1 1 1684.15 1787.97 57.77 o 6 1 1 26063.20 26623.71 247.91 o 8 1 1 2606.09 2581.39 83.37 o 10 1 1 1143.20 1374.61 65.80 o 12 1 1 2414.76 2354.20 193.50 o 14 1 1 300.72 354.98 99.75 o -15 2 1 4682.48 4596.48 157.20 o -13 2 1 127.23 199.25 130.02 o -11 2 1 2720.27 2642.38 98.97 o -9 2 1 25243.10 24958.24 278.61 o -7 2 1 394.41 708.44 221.29 o -5 2 1 6059.51 5723.03 82.51 o -3 2 1 148050.64 149517.09 1204.61 o -1 2 1 12024.15 12763.20 108.65 o 1 2 1 11598.18 11778.77 101.79 o 3 2 1 148313.95 151350.45 1093.49 o 5 2 1 6457.07 6933.33 325.42 o 7 2 1 382.10 651.17 84.83 o 9 2 1 25617.94 24909.34 379.39 o 11 2 1 2945.20 3331.14 97.48 o 13 2 1 124.97 136.61 85.84 o 15 2 1 4843.89 4588.88 195.58 o -14 3 1 1992.12 2241.71 107.24 o -12 3 1 20629.22 19758.63 493.33 o -10 3 1 8537.90 8803.84 151.52 o -8 3 1 6857.45 7634.22 127.20 o -6 3 1 79620.07 75762.43 610.21 o -4 3 1 46932.68 47577.71 393.47 o -2 3 1 22144.09 22972.86 267.94 o 0 3 1 175205.44 176417.83 1615.56 o 2 3 1 21884.21 22929.60 166.12 o 4 3 1 47133.14 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