data_2105988 _cell_angle_alpha 90 _cell_angle_beta 104.493(6) _cell_angle_gamma 90 _cell_length_a 5.5033(3) _cell_length_b 9.5289(5) _cell_length_c 7.3328(5) _exptl_crystal_F_000 377 _reflns_d_resolution_high 0.6916 _cod_data_source_file wf5112Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title Cronstedtite-1M _shelx_refln_list_code 4 _shelx_f_calc_maximum 182.43 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, z' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z' 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 0 305.25 335.50 7.18 o -2 0 0 149.14 120.06 5.78 o 4 0 0 13440.70 14111.30 148.02 o -4 0 0 13782.40 14269.30 183.12 o 6 0 0 3226.26 3169.22 61.57 o -6 0 0 2947.77 2926.56 62.03 o 1 1 0 1599.20 1253.12 32.67 o -1 1 0 1603.86 1205.22 21.84 o 3 1 0 708.76 727.56 19.39 o -3 1 0 694.23 727.54 24.65 o 5 1 0 173.42 193.02 19.14 o -5 1 0 171.13 213.19 20.93 o 7 1 0 94.57 115.06 28.03 o -7 1 0 93.23 63.96 13.76 o 0 2 0 1517.10 1345.54 23.35 o 2 2 0 36.55 39.94 6.24 o -2 2 0 25.66 37.94 5.32 o 4 2 0 295.19 274.65 16.78 o -4 2 0 317.56 343.08 20.70 o 6 2 0 195.14 164.62 25.14 o -6 2 0 195.38 199.54 22.49 o 1 3 0 18371.40 18454.50 155.43 o -1 3 0 18337.20 19343.60 156.58 o 3 3 0 7394.03 7754.99 75.04 o -3 3 0 7545.32 7622.47 59.44 o 5 3 0 4112.70 4400.16 53.23 o -5 3 0 4121.68 4330.82 47.95 o 7 3 0 1601.32 1535.68 67.82 o -7 3 0 1538.39 1545.02 47.19 o 0 4 0 3.59 23.07 5.33 o 2 4 0 609.16 671.58 32.14 o -2 4 0 629.34 684.36 21.32 o 4 4 0 126.69 129.68 15.78 o -4 4 0 123.80 143.68 14.77 o 6 4 0 104.34 172.85 29.64 o -6 4 0 113.74 103.78 17.90 o 1 5 0 632.57 638.07 26.57 o -1 5 0 650.36 747.82 26.22 o 3 5 0 615.96 688.49 46.64 o -3 5 0 609.16 642.69 25.78 o 5 5 0 113.74 104.51 19.53 o -5 5 0 110.40 97.02 15.63 o 7 5 0 84.36 150.67 46.69 o -7 5 0 83.36 16.72 27.09 < 0 6 0 31457.00 32947.00 204.09 o 2 6 0 1069.52 1095.62 22.88 o -2 6 0 741.70 786.41 13.41 o 4 6 0 8343.86 8510.23 130.08 o -4 6 0 8515.04 8538.83 88.26 o 6 6 0 2294.89 2179.62 58.65 o -6 6 0 2142.66 2111.30 45.59 o 1 7 0 722.08 789.60 45.85 o -1 7 0 709.07 694.23 29.38 o 3 7 0 110.58 148.56 27.08 o -3 7 0 108.62 111.40 16.46 o 5 7 0 137.60 207.65 36.23 o -5 7 0 139.46 132.99 29.02 o 0 8 0 126.65 125.48 17.62 o 2 8 0 67.63 93.92 20.86 o -2 8 0 69.64 70.73 10.42 o 4 8 0 76.67 70.74 23.62 < -4 8 0 83.12 92.92 16.70 o 1 9 0 4587.46 4713.26 68.35 o -1 9 0 4349.52 4564.51 64.39 o 3 9 0 2311.22 2406.46 56.69 o -3 9 0 2328.11 2408.51 42.56 o 5 9 0 2340.96 2250.12 62.04 o -5 9 0 2358.69 2473.11 63.39 o 0 10 0 79.63 88.93 16.57 o 2 10 0 181.60 181.97 26.55 o -2 10 0 184.86 187.59 20.70 o 4 10 0 58.24 46.52 20.99 < -4 10 0 56.69 66.39 24.00 < 1 11 0 163.24 183.04 32.79 o -1 11 0 155.35 142.33 21.98 o 3 11 0 41.43 46.23 18.49 < -3 11 0 43.13 24.14 13.79 < 0 12 0 5766.15 5997.83 109.37 o 2 12 0 429.09 425.64 24.87 o -2 12 0 303.92 338.82 22.19 o 1 13 0 77.33 78.83 31.01 < -1 13 0 79.52 91.20 35.06 < -6 0 1 2859.28 2904.02 60.24 o 6 0 -1 2710.36 2777.41 55.60 o -4 0 1 9591.21 10291.00 136.25 o 4 0 -1 9968.69 10380.80 110.73 o -2 0 1 18660.40 19471.10 162.12 o 2 0 -1 18626.10 19852.80 232.19 o 0 0 -1 13501.10 13790.50 224.46 o 2 0 1 13018.30 12886.20 126.96 o -2 0 -1 12565.60 12339.60 122.51 o 4 0 1 6998.96 6974.14 98.52 o -4 0 -1 6862.75 6734.45 79.88 o 6 0 1 2352.37 2195.16 77.51 o -6 0 -1 2563.01 2368.95 55.96 o -7 1 1 51.36 30.86 11.97 < 7 1 -1 50.90 44.14 19.09 < -5 1 1 172.75 179.40 18.76 o 5 1 -1 180.74 182.70 18.88 o -3 1 1 771.14 833.88 24.00 o 3 1 -1 785.63 812.24 24.10 o -1 1 1 1593.73 1031.09 28.49 o 1 1 -1 1607.51 1349.25 26.05 o 1 1 1 1342.95 1090.73 24.54 o -1 1 -1 1358.29 1394.48 28.33 o 3 1 1 813.37 777.16 20.32 o -3 1 -1 816.19 852.47 28.80 o 5 1 1 245.91 217.69 19.96 o -5 1 -1 242.38 260.74 23.89 o 7 1 1 104.85 138.43 42.23 o -7 1 -1 105.21 202.72 31.58 o -6 2 1 102.93 109.98 18.69 o 6 2 -1 107.17 118.03 17.56 o -4 2 1 583.28 585.37 26.15 o 4 2 -1 560.31 579.00 25.40 o -2 2 1 1.20 13.73 4.62 < 2 2 -1 1.15 14.82 5.13 < 0 2 1 1462.18 998.59 19.97 o 0 2 -1 1481.75 1116.23 18.51 o 2 2 1 278.34 307.88 13.11 o -2 2 -1 249.50 271.80 12.17 o 4 2 1 182.23 157.18 14.87 o -4 2 -1 197.63 233.09 17.46 o 6 2 1 156.33 146.40 24.04 o -6 2 -1 157.31 182.42 21.66 o -7 3 1 3448.78 3365.34 61.49 o 7 3 -1 3298.42 3097.70 70.78 o -5 3 1 786.24 831.69 18.58 o 5 3 -1 975.52 1011.26 20.58 o -3 3 1 31732.20 33282.20 228.45 o 3 3 -1 31737.10 33277.70 248.57 o -1 3 1 322.61 320.61 10.67 o 1 3 -1 162.50 135.98 6.90 o 1 3 1 28845.60 30533.70 283.12 o -1 3 -1 28848.50 30012.80 217.19 o 3 3 1 9042.03 9192.62 69.98 o -3 3 -1 8671.20 8850.44 75.29 o 5 3 1 1466.44 1497.55 26.37 o -5 3 -1 1567.97 1508.55 32.03 o 7 3 1 3507.54 3275.40 111.69 o -7 3 -1 3547.75 3484.16 100.11 o -6 4 1 100.29 96.16 14.92 o 6 4 -1 97.80 105.93 26.80 o -4 4 1 187.87 204.52 17.04 o 4 4 -1 192.17 207.43 15.81 o -2 4 1 678.89 761.77 23.82 o 2 4 -1 668.70 719.98 42.75 o 0 4 1 150.14 136.94 8.32 o 0 4 -1 124.85 134.43 10.79 o 2 4 1 244.66 265.24 14.88 o -2 4 -1 260.26 289.56 14.27 o 4 4 1 193.75 181.78 16.37 o -4 4 -1 191.05 198.03 18.81 o 6 4 1 52.36 69.34 24.95 < -6 4 -1 55.42 49.81 14.52 o -7 5 1 57.39 32.93 22.95 < 7 5 -1 54.62 51.77 22.96 < -5 5 1 42.60 45.89 12.10 o 5 5 -1 44.73 59.47 16.45 o -3 5 1 628.51 552.25 24.46 o 3 5 -1 647.84 590.21 48.30 o -1 5 1 547.16 540.82 20.01 o 1 5 -1 538.83 566.39 29.39 o 1 5 1 403.29 412.45 19.67 o -1 5 -1 429.13 494.06 18.28 o 3 5 1 742.99 766.96 29.54 o -3 5 -1 739.01 738.72 36.33 o 5 5 1 111.79 112.73 20.54 o -5 5 -1 107.93 93.93 16.99 o -6 6 1 1612.37 1673.20 39.12 o 6 6 -1 1544.91 1531.96 47.71 o -4 6 1 4388.43 4493.18 82.47 o 4 6 -1 4636.48 4884.15 87.71 o -2 6 1 9885.72 9825.02 80.18 o 2 6 -1 9521.35 9736.30 108.84 o 0 6 1 7285.58 7445.43 62.72 o 0 6 -1 7430.99 7743.91 75.19 o 2 6 1 8065.62 8578.22 96.00 o -2 6 -1 8097.47 8284.83 72.38 o 4 6 1 2973.00 3003.90 61.80 o -4 6 -1 2911.41 2963.87 41.46 o 6 6 1 1375.33 1317.14 44.12 o -6 6 -1 1500.01 1478.49 38.39 o -5 7 1 247.58 235.65 29.08 o 5 7 -1 255.14 251.79 39.53 o -3 7 1 163.03 152.23 14.45 o 3 7 -1 158.34 187.44 32.01 o -1 7 1 539.72 503.13 21.44 o 1 7 -1 565.51 620.12 39.34 o 1 7 1 749.51 721.23 31.07 o -1 7 -1 733.57 784.58 36.17 o 3 7 1 123.79 125.05 24.55 o -3 7 -1 125.26 117.55 14.92 o 5 7 1 228.28 259.95 39.63 o -5 7 -1 229.58 242.25 24.82 o -6 8 1 43.63 143.73 43.58 o 6 8 -1 42.94 53.56 41.79 < -4 8 1 149.03 156.74 28.96 o 4 8 -1 146.68 128.22 31.23 o -2 8 1 123.56 130.13 14.39 o 2 8 -1 118.98 162.19 27.88 o 0 8 1 134.85 141.16 13.32 o 0 8 -1 137.09 162.90 17.53 o 2 8 1 185.90 163.60 27.00 o -2 8 -1 186.09 205.45 22.31 o 4 8 1 80.81 92.47 20.06 o -4 8 -1 80.17 79.35 16.79 o -5 9 1 299.07 300.27 20.67 o 5 9 -1 425.83 418.88 25.57 o -3 9 1 8594.66 8604.38 133.10 o 3 9 -1 8504.65 8579.93 135.38 o -1 9 1 985.11 997.98 17.11 o 1 9 -1 793.28 819.31 24.09 o 1 9 1 8216.41 8383.83 125.76 o -1 9 -1 8385.68 8414.58 101.93 o 3 9 1 2976.98 2994.00 64.73 o -3 9 -1 2856.70 2883.25 62.27 o 5 9 1 522.18 522.16 40.14 o -5 9 -1 589.56 548.08 39.94 o -4 10 1 90.99 87.51 25.39 o 4 10 -1 91.17 90.08 27.79 o -2 10 1 134.40 124.27 20.48 o 2 10 -1 134.31 100.81 25.93 o 0 10 1 101.15 95.07 17.16 o 0 10 -1 95.19 76.63 22.22 o 2 10 1 50.13 35.73 19.19 < -2 10 -1 51.98 52.27 12.09 o 4 10 1 72.59 40.58 20.28 < -4 10 -1 73.80 52.27 19.80 < -3 11 1 68.12 62.11 16.29 o 3 11 -1 67.36 36.28 18.48 < -1 11 1 80.88 70.42 17.48 o 1 11 -1 83.68 98.13 21.28 o 1 11 1 178.49 183.06 34.19 o -1 11 -1 183.20 173.45 33.07 o 3 11 1 78.26 79.15 20.42 o -3 11 -1 76.50 59.53 24.41 < -2 12 1 2464.74 2571.09 64.78 o 2 12 -1 2318.70 2356.05 52.14 o 0 12 1 1501.56 1607.09 47.01 o 0 12 -1 1562.29 1586.52 49.56 o 2 12 1 2296.94 2295.66 60.45 o -2 12 -1 2316.11 2381.46 65.07 o -1 13 1 129.37 153.20 38.93 o 1 13 -1 130.24 106.75 36.76 < 1 13 1 76.71 46.15 27.35 < -1 13 -1 74.60 45.31 25.63 < -6 0 2 8771.00 9091.12 183.33 o 6 0 -2 8877.92 8908.26 128.70 o -4 0 2 1117.61 1168.30 35.93 o 4 0 -2 774.57 854.83 18.33 o -2 0 2 28914.90 29861.90 284.37 o 2 0 -2 28922.30 31409.20 291.21 o 0 0 2 29907.40 31818.00 370.06 o 0 0 -2 29200.40 31887.80 361.69 o 2 0 2 5150.63 4651.84 64.87 o -2 0 -2 5607.76 5302.51 70.58 o 4 0 2 12115.40 11296.40 143.01 o -4 0 -2 12238.00 11248.60 147.13 o 6 0 2 408.06 397.90 32.82 o -6 0 -2 254.33 257.67 17.66 o -7 1 2 108.26 77.18 21.30 o 7 1 -2 111.62 118.75 26.55 o -5 1 2 117.16 105.19 13.90 o 5 1 -2 120.38 132.69 16.17 o -3 1 2 601.15 631.26 21.47 o 3 1 -2 630.05 713.30 21.96 o -1 1 2 1209.29 1130.91 18.12 o 1 1 -2 1217.77 1283.94 31.43 o 1 1 2 818.47 803.01 29.80 o -1 1 -2 841.95 896.53 28.74 o 3 1 2 705.20 627.79 23.68 o -3 1 -2 710.02 727.11 32.98 o 5 1 2 220.26 196.48 24.17 o -5 1 -2 217.35 231.03 27.00 o 7 1 2 64.27 60.51 31.87 < -7 1 -2 62.71 -23.04 23.01 < -6 2 2 160.88 156.09 22.88 o 6 2 -2 162.57 199.95 24.58 o -4 2 2 658.65 721.12 31.82 o 4 2 -2 654.37 672.96 28.79 o -2 2 2 237.83 274.25 23.79 o 2 2 -2 207.49 205.38 12.85 o 0 2 2 956.49 920.61 19.88 o 0 2 -2 968.50 954.02 19.20 o 2 2 2 604.27 590.15 22.44 o -2 2 -2 574.07 602.29 20.87 o 4 2 2 74.18 85.07 12.77 o -4 2 -2 80.79 95.61 14.12 o 6 2 2 125.08 122.30 29.30 o -6 2 -2 124.66 172.58 21.89 o -7 3 2 2412.84 2382.36 61.00 o 7 3 -2 2573.48 2393.66 59.57 o -5 3 2 4744.01 4942.56 57.85 o 5 3 -2 4496.78 4736.85 61.79 o -3 3 2 7318.66 7375.57 82.82 o 3 3 -2 7465.59 7531.24 72.29 o -1 3 2 13052.10 13220.40 123.37 o 1 3 -2 12600.80 12101.20 118.65 o 1 3 2 17931.20 19047.40 142.77 o -1 3 -2 18082.00 18946.70 113.44 o 3 3 2 4167.08 4415.73 50.01 o -3 3 -2 4510.70 4467.65 44.19 o 5 3 2 4790.88 4933.41 91.20 o -5 3 -2 4702.90 4540.90 67.39 o -7 3 -2 420.30 432.92 32.38 o -6 4 2 177.37 192.10 26.04 o 6 4 -2 168.02 207.20 26.48 o -4 4 2 200.92 219.65 18.80 o 4 4 -2 202.00 252.52 32.23 o -2 4 2 1009.18 1018.78 35.27 o 2 4 -2 987.64 1118.56 51.55 o 0 4 2 375.01 379.24 14.00 o 0 4 -2 348.20 355.67 13.58 o 2 4 2 267.89 291.71 24.55 o -2 4 -2 281.31 311.97 16.02 o 4 4 2 238.56 257.43 27.18 o -4 4 -2 234.30 229.61 20.51 o 6 4 2 61.98 36.14 33.74 < -6 4 -2 61.25 54.20 16.87 o -7 5 2 107.07 71.55 23.60 o 7 5 -2 109.59 118.04 32.68 o -5 5 2 48.14 54.09 11.65 o 5 5 -2 47.78 40.02 15.74 < -3 5 2 430.79 404.89 27.17 o 3 5 -2 460.18 440.42 38.37 o -1 5 2 1006.37 1080.14 37.32 o 1 5 -2 993.35 1048.49 50.70 o 1 5 2 202.57 226.35 16.48 o -1 5 -2 211.39 243.82 13.97 o 3 5 2 623.42 695.67 51.27 o -3 5 -2 632.79 676.22 31.43 o 5 5 2 143.91 132.85 23.24 o -5 5 -2 135.67 149.40 22.55 o -6 6 2 6005.77 6219.30 90.10 o 6 6 -2 6008.87 5990.87 110.96 o -4 6 2 1015.36 1024.23 24.23 o 4 6 -2 816.41 835.09 29.82 o -2 6 2 13375.00 13241.90 128.34 o 2 6 -2 13712.60 13230.00 175.48 o 0 6 2 9090.12 9042.27 96.17 o 0 6 -2 8720.97 8909.43 83.53 o 2 6 2 1691.29 1750.52 23.69 o -2 6 -2 1852.18 1796.29 31.37 o 4 6 2 8065.42 7664.76 121.84 o -4 6 -2 8061.48 7914.82 97.10 o 6 6 2 305.88 246.32 24.15 o -5 7 2 141.48 129.43 21.72 o 5 7 -2 146.88 112.82 30.88 o -3 7 2 264.16 223.45 18.06 o 3 7 -2 258.32 272.78 36.06 o -1 7 2 240.61 215.37 17.10 o 1 7 -2 255.01 246.31 34.06 o 1 7 2 625.08 696.85 37.24 o -1 7 -2 636.58 685.15 34.28 o 3 7 2 130.86 116.03 18.70 o -3 7 -2 128.25 129.96 16.14 o 5 7 2 137.41 88.68 22.48 o -5 7 -2 142.85 150.70 23.82 o -6 8 2 81.68 79.91 38.86 < -4 8 2 80.87 88.57 24.48 o 4 8 -2 80.73 68.22 22.59 o -2 8 2 222.37 196.98 15.04 o 2 8 -2 220.72 271.92 36.14 o 0 8 2 158.99 154.39 15.43 o 0 8 -2 153.00 162.14 17.64 o 2 8 2 104.46 129.61 19.75 o -2 8 -2 103.87 95.99 16.25 o 4 8 2 80.55 54.69 21.69 < -4 8 -2 79.72 76.91 16.83 o -5 9 2 2547.15 2611.06 67.17 o 5 9 -2 2395.16 2508.72 67.54 o -3 9 2 2611.06 2630.71 59.89 o 3 9 -2 2746.02 2754.05 63.30 o -1 9 2 4104.48 4135.39 59.65 o 1 9 -2 4120.14 4285.14 79.14 o 1 9 2 2990.03 3015.48 59.83 o -1 9 -2 2930.17 2955.79 48.40 o 3 9 2 1775.54 1792.75 38.91 o -3 9 -2 1867.77 1904.15 38.40 o 5 9 2 2583.92 2264.45 88.55 o -5 9 -2 2539.95 2284.60 88.09 o -4 10 2 121.04 99.20 26.11 o 4 10 -2 122.43 167.41 36.43 o -2 10 2 208.51 186.83 24.76 o 2 10 -2 198.80 220.21 36.03 o 0 10 2 96.16 112.65 23.84 o 0 10 -2 92.75 103.15 19.96 o 2 10 2 124.66 113.41 21.95 o -2 10 -2 126.65 124.83 22.29 o 4 10 2 80.05 91.24 35.58 < -3 11 2 70.65 66.57 16.76 o 3 11 -2 74.14 73.59 22.95 o -1 11 2 170.80 176.71 24.79 o 1 11 -2 176.07 170.83 27.78 o 1 11 2 146.07 146.79 22.59 o -1 11 -2 143.89 161.01 34.24 o 3 11 2 88.53 108.14 22.75 o -3 11 -2 88.07 105.73 28.89 o -2 12 2 3181.41 3381.80 77.65 o 2 12 -2 3326.46 3285.48 64.68 o 0 12 2 2260.55 2365.39 51.74 o 0 12 -2 2111.89 2175.14 61.07 o 2 12 2 523.98 574.09 25.72 o -2 12 -2 590.34 562.00 30.09 o 1 13 2 55.08 58.73 32.12 < -6 0 3 2316.42 2376.06 78.52 o 6 0 -3 2328.51 2367.14 49.88 o -4 0 3 8359.40 8371.64 121.29 o 4 0 -3 8396.95 8795.72 120.02 o -2 0 3 18251.40 18585.50 182.70 o 2 0 -3 18401.70 19461.30 189.95 o 0 0 3 4579.40 4430.75 63.07 o 0 0 -3 5465.35 5056.71 55.26 o 2 0 3 17735.30 16933.20 306.04 o -2 0 -3 17349.20 17032.50 204.54 o 4 0 3 1131.63 971.24 27.23 o -4 0 -3 1216.07 1146.60 46.63 o 6 0 3 3413.37 3230.62 110.24 o -6 0 -3 3427.52 3210.71 73.15 o -7 1 3 71.39 85.37 25.57 o 7 1 -3 74.70 115.81 26.98 o -5 1 3 215.70 237.90 27.03 o 5 1 -3 211.92 244.04 24.41 o -3 1 3 172.89 202.46 16.19 o 3 1 -3 180.29 224.96 12.53 o -1 1 3 793.12 825.19 23.57 o 1 1 -3 818.18 817.87 14.78 o 1 1 3 574.75 585.75 29.40 o -1 1 -3 584.59 623.28 27.49 o 3 1 3 448.13 406.36 30.09 o -3 1 -3 458.21 486.37 28.78 o 5 1 3 187.93 196.40 33.55 o -5 1 -3 185.67 207.48 25.93 o -6 2 3 158.75 175.56 26.15 o 6 2 -3 167.82 247.28 27.64 o -4 2 3 842.95 845.77 36.36 o 4 2 -3 822.56 823.46 29.34 o -2 2 3 532.43 546.11 18.93 o 2 2 -3 507.01 550.45 20.87 o 0 2 3 773.91 827.77 24.84 o 0 2 -3 790.40 843.13 18.83 o 2 2 3 609.29 593.94 33.90 o -2 2 -3 583.92 615.33 27.17 o 4 2 3 35.69 43.69 12.52 o -4 2 -3 33.72 42.24 14.00 o 6 2 3 85.32 79.73 26.43 o -6 2 -3 86.88 109.15 19.56 o -7 3 3 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