data_2019564 _cell_angle_alpha 96.223 _cell_angle_beta 94.561 _cell_angle_gamma 106.450 _cell_length_a 4.8756 _cell_length_b 7.1876 _cell_length_c 15.3045 _exptl_crystal_F_000 278.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file sf3232IIIsup4.hkl _[local]_cod_data_source_block III _shelx_title ' gs12gs22_CS24D' _shelx_refln_list_code 4 _shelx_f_calc_maximum 114.00 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -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 1 0 0 703.30 706.68 11.20 o 2 0 0 226.65 250.86 8.95 o 3 0 0 918.48 883.73 21.98 o 4 0 0 769.76 785.16 47.42 o 5 0 0 587.25 569.80 35.91 o -5 1 0 8.21 5.34 8.63 o -4 1 0 1588.89 1586.78 66.66 o -3 1 0 56.34 58.60 6.82 o -2 1 0 1405.93 1387.21 59.18 o -1 1 0 4510.59 4270.66 65.06 o 1 1 0 9.50 15.38 4.81 o 2 1 0 279.34 265.99 16.10 o 3 1 0 2408.07 2524.81 68.14 o 4 1 0 423.52 457.77 28.84 o 5 1 0 226.68 206.58 27.31 o -5 2 0 427.24 408.52 82.93 o -4 2 0 913.71 979.23 37.66 o -3 2 0 44.70 43.86 6.94 o -2 2 0 1618.68 1469.67 30.71 o -1 2 0 6470.70 6499.69 273.60 o 0 2 0 492.68 547.57 18.42 o 1 2 0 935.81 970.96 21.40 o 2 2 0 987.50 953.27 43.69 o 3 2 0 895.62 949.93 50.00 o 4 2 0 162.53 186.75 24.55 o 5 2 0 197.34 171.39 26.66 o -5 3 0 456.47 384.18 56.17 o -4 3 0 130.11 174.53 13.47 o -3 3 0 1908.46 1759.13 77.82 o -2 3 0 2351.22 2280.02 53.28 o -1 3 0 683.24 743.15 34.88 o 0 3 0 33.64 34.17 6.23 o 1 3 0 1829.79 1881.52 98.96 o 2 3 0 1830.74 2020.38 74.64 o 3 3 0 410.82 439.38 36.09 o 4 3 0 249.16 281.59 31.48 o -5 4 0 247.33 324.34 32.06 o -4 4 0 296.81 282.52 17.76 o -3 4 0 735.74 769.76 26.96 o -2 4 0 1699.68 1833.41 62.85 o -1 4 0 692.48 761.98 29.30 o 0 4 0 1621.95 1801.57 51.00 o 1 4 0 1626.34 1722.59 49.94 o 2 4 0 990.37 1000.41 53.63 o 3 4 0 237.61 273.16 30.59 o 4 4 0 69.54 80.15 19.66 o -5 5 0 57.86 85.80 18.15 o -4 5 0 245.20 268.47 21.42 o -3 5 0 932.32 971.80 32.71 o -2 5 0 1618.46 1728.48 58.16 o -1 5 0 526.28 507.22 26.14 o 0 5 0 737.38 833.99 35.41 o 1 5 0 336.15 373.88 22.74 o 2 5 0 730.72 741.21 48.93 o 3 5 0 313.27 278.81 32.73 o -5 6 0 63.99 97.67 28.02 o -4 6 0 528.05 551.03 33.79 o -3 6 0 271.58 310.93 23.01 o -2 6 0 599.18 617.14 31.97 o -1 6 0 149.64 148.28 15.98 o 0 6 0 2.18 6.18 5.81 o 1 6 0 1279.28 1354.08 69.13 o 2 6 0 196.73 194.62 26.99 o -4 7 0 216.18 213.62 22.09 o -3 7 0 645.33 669.91 47.03 o -2 7 0 282.68 305.18 24.19 o -1 7 0 505.56 508.29 32.23 o 0 7 0 458.74 474.85 30.63 o 1 7 0 668.92 707.04 53.50 o 2 7 0 107.37 113.39 22.13 o -4 8 0 106.27 109.65 23.13 o -3 8 0 362.22 358.62 36.89 o -2 8 0 28.68 39.71 9.92 o -1 8 0 227.83 222.11 41.45 o 0 8 0 639.68 655.80 50.31 o 0 -8 1 270.06 247.08 32.09 o 1 -8 1 107.00 97.58 14.74 o 2 -8 1 214.82 201.36 21.00 o 3 -8 1 210.35 202.10 27.82 o 4 -8 1 179.36 172.05 27.64 o -2 -7 1 424.30 436.48 43.02 o -1 -7 1 415.34 416.06 32.33 o 0 -7 1 567.91 561.29 39.91 o 1 -7 1 444.48 437.70 35.63 o 2 -7 1 264.81 277.12 22.72 o 3 -7 1 664.07 705.37 64.12 o 4 -7 1 149.56 156.47 27.55 o -3 -6 1 284.03 341.08 38.47 o -2 -6 1 526.49 533.93 44.09 o -1 -6 1 1001.92 1010.32 57.96 o 0 -6 1 198.12 212.64 16.34 o 1 -6 1 315.82 361.70 68.36 o 2 -6 1 1008.66 1038.03 45.06 o 3 -6 1 500.00 510.37 24.71 o 4 -6 1 560.74 599.39 61.98 o 5 -6 1 321.71 328.27 34.59 o -3 -5 1 352.81 342.18 39.73 o -2 -5 1 746.80 752.66 48.77 o -1 -5 1 17.99 11.29 6.20 o 0 -5 1 3.77 6.92 5.63 o 1 -5 1 989.75 1014.61 37.82 o 2 -5 1 2284.31 2366.02 63.95 o 3 -5 1 514.00 555.73 23.88 o 4 -5 1 2.66 11.64 8.33 o 5 -5 1 231.31 247.95 29.20 o -4 -4 1 186.32 139.24 24.29 o -3 -4 1 562.52 618.31 45.42 o -2 -4 1 1225.22 1248.46 59.98 o -1 -4 1 205.57 208.87 14.68 o 0 -4 1 1146.74 1389.28 37.44 o 1 -4 1 4842.13 5234.51 130.22 o 2 -4 1 1220.99 1241.82 39.08 o 3 -4 1 30.21 38.68 7.32 o 4 -4 1 531.72 501.03 24.02 o 5 -4 1 556.84 618.90 44.21 o -4 -3 1 346.81 353.07 60.30 o -3 -3 1 1071.09 1193.46 60.48 o -2 -3 1 578.90 459.77 102.89 o -1 -3 1 55.83 53.95 5.95 o 0 -3 1 2233.99 2662.18 60.70 o 1 -3 1 7192.92 7551.55 195.91 o 2 -3 1 256.90 256.67 12.78 o 3 -3 1 518.42 443.63 16.08 o 4 -3 1 567.40 581.00 28.98 o 5 -3 1 270.92 273.51 40.58 o -5 -2 1 120.10 114.21 22.95 o -4 -2 1 355.54 427.77 36.15 o -3 -2 1 780.58 849.86 50.95 o -2 -2 1 598.73 693.84 36.00 o -1 -2 1 3938.15 4141.31 169.20 o 0 -2 1 9592.08 11723.82 198.29 o 1 -2 1 568.00 553.20 25.70 o 2 -2 1 50.49 57.46 5.69 o 3 -2 1 3329.96 3458.94 102.79 o 4 -2 1 821.76 847.35 35.92 o 5 -2 1 365.67 292.99 24.92 o -5 -1 1 128.06 122.77 21.32 o -4 -1 1 1008.80 985.73 71.69 o -3 -1 1 697.37 718.43 39.55 o -2 -1 1 46.13 54.06 19.35 o -1 -1 1 7707.22 8180.96 142.25 o 0 -1 1 364.46 423.24 15.08 o 1 -1 1 460.04 493.03 11.96 o 2 -1 1 2940.00 3087.54 63.03 o 3 -1 1 1520.99 1539.76 79.30 o 4 -1 1 523.26 523.39 20.88 o 5 -1 1 26.03 19.55 11.45 o -5 0 1 1116.24 1067.84 98.95 o -4 0 1 125.56 118.19 20.61 o -3 0 1 76.64 73.61 6.52 o -2 0 1 2128.42 2118.12 41.16 o -1 0 1 8596.80 8633.37 125.44 o 1 0 1 186.56 177.35 6.13 o 2 0 1 2844.40 2677.83 103.32 o 3 0 1 483.04 462.77 18.21 o 4 0 1 219.60 217.33 19.13 o 5 0 1 179.44 177.36 38.16 o -5 1 1 540.01 512.58 53.87 o -4 1 1 269.43 302.71 18.30 o -3 1 1 844.61 844.34 28.74 o -2 1 1 4982.11 5030.59 87.18 o -1 1 1 3732.38 3521.50 43.87 o 0 1 1 4558.62 5334.29 91.76 o 1 1 1 2314.31 2374.48 42.72 o 2 1 1 1544.43 1531.80 42.98 o 3 1 1 1107.03 1182.78 49.91 o 4 1 1 922.05 950.66 42.82 o 5 1 1 171.56 190.15 27.75 o -6 2 1 220.80 214.84 31.49 o -5 2 1 33.41 46.79 11.26 o -4 2 1 308.36 341.81 15.67 o -3 2 1 621.92 610.02 21.01 o -2 2 1 1735.54 1639.43 29.67 o -1 2 1 2116.34 2110.66 46.78 o 0 2 1 1131.07 1272.34 27.33 o 1 2 1 611.81 580.12 18.17 o 2 2 1 456.93 453.77 29.46 o 3 2 1 970.12 1039.06 52.56 o 4 2 1 227.97 226.33 26.76 o 5 2 1 94.01 99.68 20.60 o -6 3 1 45.19 31.23 38.97 o -5 3 1 289.05 328.93 24.81 o -4 3 1 742.85 757.19 23.33 o -3 3 1 1841.37 1737.56 51.77 o -2 3 1 858.87 838.84 29.80 o -1 3 1 1379.94 1474.67 37.95 o 0 3 1 346.17 378.21 31.47 o 1 3 1 361.17 317.66 20.62 o 2 3 1 2005.00 2132.68 78.83 o 3 3 1 633.92 634.38 43.36 o 4 3 1 163.51 150.37 23.61 o -5 4 1 380.82 466.36 39.04 o -4 4 1 646.31 618.77 40.80 o -3 4 1 510.12 514.86 19.34 o -2 4 1 299.98 222.31 29.04 o -1 4 1 422.43 454.12 27.85 o 0 4 1 606.56 691.88 37.21 o 1 4 1 3226.18 3359.31 90.77 o 2 4 1 1004.61 1015.13 54.93 o 3 4 1 21.44 30.76 13.88 o 4 4 1 138.89 151.81 25.90 o -5 5 1 350.52 367.20 35.94 o -4 5 1 172.46 185.11 18.58 o -3 5 1 1119.88 1114.14 31.58 o -2 5 1 1619.95 1649.06 88.02 o -1 5 1 133.45 132.97 22.35 o 0 5 1 2554.89 2808.90 75.02 o 1 5 1 783.11 797.13 35.00 o 2 5 1 280.51 256.56 28.69 o 3 5 1 62.53 59.05 15.82 o -5 6 1 47.19 62.48 17.19 o -4 6 1 493.74 520.98 32.47 o -3 6 1 357.35 377.01 25.85 o -2 6 1 216.23 196.19 18.52 o -1 6 1 87.59 70.73 11.42 o 0 6 1 1641.49 1750.88 60.45 o 1 6 1 630.13 609.66 45.30 o 2 6 1 6.31 25.50 13.00 o -4 7 1 461.31 504.38 33.36 o -3 7 1 216.84 229.34 21.67 o 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616.12 28.10 o 3 -5 2 292.64 322.56 17.74 o 4 -5 2 914.69 942.74 51.17 o 5 -5 2 223.41 194.56 26.03 o -4 -4 2 400.31 444.20 42.28 o -3 -4 2 333.79 378.53 43.44 o -2 -4 2 304.25 337.60 29.55 o -1 -4 2 189.93 194.57 14.10 o 0 -4 2 4065.93 4807.90 92.29 o 1 -4 2 92.08 84.15 9.36 o 2 -4 2 203.99 218.53 14.83 o 3 -4 2 1315.86 1381.39 43.25 o 4 -4 2 339.41 322.26 27.09 o 5 -4 2 217.48 172.33 50.82 o -4 -3 2 1067.17 1133.50 64.59 o -3 -3 2 132.33 149.74 26.84 o -2 -3 2 38.06 26.57 7.63 o -1 -3 2 2509.68 2563.09 84.54 o 0 -3 2 3050.15 3559.66 64.85 o 1 -3 2 2468.86 2738.07 51.75 o 2 -3 2 1735.98 1750.33 49.88 o 3 -3 2 614.11 522.77 23.74 o 4 -3 2 235.06 236.76 15.45 o 5 -3 2 347.67 377.06 42.36 o -5 -2 2 241.62 234.66 36.55 o -4 -2 2 132.31 146.67 21.98 o -3 -2 2 140.84 149.87 19.95 o -2 -2 2 3302.39 3448.79 107.92 o -1 -2 2 3892.31 4219.02 107.09 o 0 -2 2 1624.65 1779.66 33.03 o 1 -2 2 1857.71 1788.83 28.19 o 2 -2 2 344.26 313.84 11.87 o 3 -2 2 651.28 637.77 35.32 o 4 -2 2 528.14 516.38 24.26 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