data_2239826 _cell_angle_alpha 70.633 _cell_angle_beta 83.867 _cell_angle_gamma 89.001 _cell_length_a 9.5883 _cell_length_b 10.4998 _cell_length_c 13.0088 _exptl_crystal_F_000 570.00 _reflns_d_resolution_high 0.8255 _cod_data_source_file wm5034Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' [C10 H30 Cl Cr O5 S5]2(Cl)] in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 206.54 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _space_group_symop_operation_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 0 119.71 130.37 5.33 o 2 0 0 1074.21 1310.63 19.94 o 3 0 0 0.43 -15.41 15.41 o 4 0 0 19311.33 19208.83 143.19 o 5 0 0 1068.32 979.36 44.18 o 6 0 0 2069.36 1861.82 61.55 o 7 0 0 0.14 -35.61 41.07 o 8 0 0 1662.74 1489.52 83.44 o 9 0 0 561.73 592.08 98.21 o 10 0 0 429.63 541.21 75.48 o 11 0 0 60.61 133.02 85.14 o -11 1 0 2.56 150.81 81.91 o -10 1 0 713.43 686.46 79.73 o -9 1 0 7.33 138.37 62.95 o -8 1 0 490.97 533.89 71.90 o -7 1 0 18.08 -38.84 48.47 o -6 1 0 111.60 79.68 22.56 o -5 1 0 1724.30 1675.31 34.39 o -4 1 0 2596.59 2335.17 33.90 o -3 1 0 53.09 62.96 16.39 o -2 1 0 1105.42 1347.80 27.54 o -1 1 0 4761.58 5336.02 60.59 o 0 1 0 5333.70 6293.29 51.84 o 1 1 0 6776.05 7789.58 84.77 o 2 1 0 544.73 540.67 22.26 o 3 1 0 1470.55 1357.44 30.51 o 4 1 0 480.73 513.93 27.16 o 5 1 0 349.49 379.10 32.42 o 6 1 0 29.15 2.91 30.38 o 7 1 0 1093.61 982.03 58.38 o 8 1 0 50.76 54.80 60.95 o 9 1 0 161.23 213.57 67.88 o 10 1 0 24.36 94.14 73.42 o 11 1 0 607.58 641.25 99.22 o -11 2 0 36.10 254.13 105.54 o -10 2 0 62.75 152.05 65.70 o -9 2 0 151.37 165.90 61.29 o -8 2 0 35.35 0.89 57.12 o -7 2 0 31.84 -12.14 52.49 o -6 2 0 43.77 63.46 29.31 o -5 2 0 83.82 44.95 27.20 o -4 2 0 1564.83 1590.83 42.73 o -3 2 0 0.83 -27.19 27.29 o -2 2 0 653.73 658.29 29.52 o -1 2 0 1574.06 1546.76 29.69 o 0 2 0 1240.99 1468.96 22.26 o 1 2 0 5190.58 6073.68 74.75 o 2 2 0 4421.60 4699.90 61.88 o 3 2 0 639.32 562.85 25.29 o 4 2 0 1892.55 1764.74 54.81 o 5 2 0 2579.59 2422.82 56.14 o 6 2 0 1477.11 1380.22 49.87 o 7 2 0 99.47 98.85 45.21 o 8 2 0 190.51 262.94 54.25 o 9 2 0 793.34 835.84 109.96 o 10 2 0 9.98 113.50 151.21 o 11 2 0 8.64 159.31 81.08 o -11 3 0 672.03 603.58 139.12 o -10 3 0 1.39 52.42 81.49 o -9 3 0 288.02 329.70 69.53 o -8 3 0 175.50 117.04 56.85 o -7 3 0 3959.41 3722.89 101.24 o -6 3 0 210.91 258.71 42.98 o -5 3 0 80.44 69.24 35.06 o -4 3 0 2954.29 2879.67 67.10 o -3 3 0 378.29 519.37 42.26 o -2 3 0 244.91 261.33 26.48 o -1 3 0 2723.29 3202.21 43.02 o 0 3 0 14227.12 16183.22 125.16 o 1 3 0 375.46 464.45 30.12 o 2 3 0 1124.36 1097.22 28.92 o 3 3 0 196.64 210.58 34.98 o 4 3 0 274.39 354.66 30.39 o 5 3 0 2.15 -25.96 25.96 o 6 3 0 52.38 23.05 34.11 o 7 3 0 64.29 36.27 39.66 o 8 3 0 33.58 38.50 55.01 o 9 3 0 2.46 -14.91 63.10 o 10 3 0 25.08 138.26 76.44 o 11 3 0 1.91 153.08 92.04 o -10 4 0 13.43 147.58 101.15 o -9 4 0 224.40 214.75 87.42 o -8 4 0 147.17 114.55 56.42 o -7 4 0 171.81 185.55 59.83 o -6 4 0 845.78 826.86 58.89 o -5 4 0 3.06 27.04 25.11 o -4 4 0 2.85 -8.47 25.83 o -3 4 0 116.62 124.98 27.42 o -2 4 0 338.28 458.21 35.81 o -1 4 0 40.34 28.63 20.71 o 0 4 0 497.67 496.16 34.92 o 1 4 0 1.09 12.00 24.54 o 2 4 0 3011.70 3435.43 44.02 o 3 4 0 0.59 -2.31 21.21 o 4 4 0 1280.47 1218.91 49.38 o 5 4 0 1493.80 1481.04 60.45 o 6 4 0 347.66 336.48 53.70 o 7 4 0 345.19 330.20 57.58 o 8 4 0 6.34 -3.92 56.40 o 9 4 0 526.53 589.34 80.41 o 10 4 0 126.21 243.18 81.54 o -10 5 0 0.99 117.01 110.05 o -9 5 0 18.72 61.06 88.16 o -8 5 0 155.40 178.13 79.79 o -7 5 0 95.83 95.79 58.67 o -6 5 0 22.35 -32.07 54.66 o -5 5 0 618.78 658.00 60.83 o -4 5 0 4371.82 4361.31 69.64 o -3 5 0 1103.30 1200.58 44.67 o -2 5 0 144.20 158.80 30.49 o -1 5 0 1721.17 1766.67 42.77 o 0 5 0 5010.94 5032.08 54.38 o 1 5 0 6831.08 6887.37 85.97 o 2 5 0 4.28 -0.41 30.46 o 3 5 0 2.55 -17.08 23.95 o 4 5 0 862.26 793.22 49.08 o 5 5 0 9530.74 8792.98 144.59 o 6 5 0 72.25 67.75 49.24 o 7 5 0 313.71 289.98 59.04 o 8 5 0 51.49 71.27 72.57 o 9 5 0 1246.23 1289.45 115.51 o 10 5 0 2.63 53.41 95.54 o -10 6 0 65.93 362.42 188.62 o -9 6 0 354.02 647.55 229.02 o -8 6 0 750.97 837.73 114.75 o -7 6 0 0.40 10.88 76.12 o -6 6 0 583.37 591.81 65.18 o -5 6 0 2155.35 1782.69 74.79 o -4 6 0 915.23 874.36 54.00 o -3 6 0 2093.75 2128.70 68.16 o -2 6 0 825.10 840.44 67.45 o -1 6 0 889.79 871.27 40.91 o 0 6 0 418.00 392.17 30.26 o 1 6 0 871.70 956.82 79.12 o 2 6 0 288.56 302.17 45.89 o 3 6 0 1663.64 1562.43 73.73 o 4 6 0 29.43 34.81 51.74 o 5 6 0 328.32 327.02 68.38 o 6 6 0 84.14 154.08 65.29 o 7 6 0 579.76 576.72 84.16 o 8 6 0 145.65 149.07 82.61 o 9 6 0 66.79 81.80 108.60 o -9 7 0 229.00 552.04 268.77 o -8 7 0 1.41 91.08 112.18 o -7 7 0 752.60 1002.60 124.70 o -6 7 0 85.29 71.49 57.62 o -5 7 0 952.66 1029.01 74.81 o -4 7 0 1.53 -26.57 50.15 o -3 7 0 1278.62 1273.51 59.88 o -2 7 0 4445.47 4363.47 80.05 o -1 7 0 3488.65 3207.60 83.71 o 0 7 0 79.05 49.60 45.89 o 1 7 0 8.09 1.89 41.91 o 2 7 0 1401.67 1273.99 133.05 o 3 7 0 289.70 268.95 61.70 o 4 7 0 417.34 335.73 68.28 o 5 7 0 48.85 39.74 61.97 o 6 7 0 0.72 29.48 67.19 o 7 7 0 0.36 12.90 72.73 o 8 7 0 423.07 444.52 98.53 o 9 7 0 62.60 104.06 134.23 o -8 8 0 37.03 236.81 109.72 o -7 8 0 52.42 204.86 101.12 o -6 8 0 2998.58 2901.71 145.58 o -5 8 0 14.98 13.06 56.81 o -4 8 0 450.00 534.84 80.60 o -3 8 0 5.76 -2.98 58.29 o -2 8 0 6286.47 5956.86 114.71 o -1 8 0 487.99 536.44 66.83 o 0 8 0 135.05 92.88 52.25 o 1 8 0 2.98 -14.61 59.46 o 2 8 0 1191.26 1200.38 114.51 o 3 8 0 540.72 544.33 79.40 o 4 8 0 105.58 86.85 65.77 o 5 8 0 9.78 -6.41 68.19 o 6 8 0 48.17 44.30 73.78 o 7 8 0 40.45 -17.38 77.74 o 8 8 0 12.93 -2.62 85.74 o -7 9 0 47.63 163.64 210.91 o -6 9 0 11.99 40.00 186.71 o -5 9 0 1.24 68.25 107.41 o -4 9 0 255.18 222.21 72.56 o -3 9 0 92.38 41.51 68.24 o -2 9 0 417.17 401.19 67.90 o -1 9 0 62.57 104.78 56.80 o 0 9 0 589.03 642.94 78.02 o 1 9 0 475.21 530.05 75.37 o 2 9 0 460.05 432.85 78.16 o 3 9 0 0.17 59.19 91.23 o 4 9 0 286.95 204.51 79.57 o 5 9 0 491.49 517.94 93.11 o 6 9 0 211.38 197.50 91.15 o 7 9 0 351.84 315.77 99.62 o -6 10 0 101.32 205.85 184.86 o -5 10 0 366.05 523.67 177.65 o -4 10 0 55.02 140.26 110.57 o -3 10 0 187.21 208.74 80.78 o -2 10 0 81.18 108.20 66.28 o -1 10 0 1004.13 921.67 95.10 o 0 10 0 214.53 236.27 78.60 o 1 10 0 646.87 671.68 87.21 o 2 10 0 95.87 116.59 70.54 o 3 10 0 247.22 309.09 83.47 o 4 10 0 190.34 192.20 133.43 o 5 10 0 225.10 286.17 109.32 o 6 10 0 182.79 297.43 115.07 o -4 11 0 37.87 157.99 166.00 o -3 11 0 438.07 564.73 125.39 o -2 11 0 58.74 54.94 115.85 o -1 11 0 187.97 176.73 77.08 o 0 11 0 0.74 10.35 95.09 o 1 11 0 384.10 397.44 145.46 o 2 11 0 112.03 197.62 77.94 o 3 11 0 208.35 275.00 150.98 o 4 11 0 90.32 217.04 151.65 o -3 -11 1 460.44 111.05 190.63 o -2 -11 1 278.78 433.15 159.50 o -1 -11 1 816.72 809.81 99.22 o 0 -11 1 591.99 653.16 93.88 o 1 -11 1 2.55 18.77 132.55 o 2 -11 1 114.08 105.58 285.60 o 3 -11 1 202.61 274.04 156.34 o 4 -11 1 754.09 823.55 190.68 o -5 -10 1 53.50 140.56 91.53 o -4 -10 1 217.30 242.34 171.65 o -3 -10 1 19.53 33.48 116.66 o -2 -10 1 157.13 200.81 75.45 o -1 -10 1 8.70 101.22 67.60 o 0 -10 1 1773.68 1711.30 106.41 o 1 -10 1 27.07 62.65 67.54 o 2 -10 1 3.59 -21.32 70.24 o 3 -10 1 16.94 127.58 104.75 o 4 -10 1 780.53 1138.00 213.90 o 5 -10 1 0.07 176.86 138.83 o 6 -10 1 82.45 342.22 196.85 o -7 -9 1 55.32 9.38 130.09 o -6 -9 1 32.58 -20.07 139.80 o -5 -9 1 209.90 260.03 88.20 o -4 -9 1 39.20 6.84 74.53 o -3 -9 1 109.36 86.83 99.64 o -2 -9 1 14.41 25.66 89.80 o -1 -9 1 371.72 427.15 75.52 o 0 -9 1 8.13 13.19 57.47 o 1 -9 1 345.42 339.92 62.56 o 2 -9 1 5.34 30.95 55.77 o 3 -9 1 98.50 185.56 69.97 o 4 -9 1 41.06 77.34 104.52 o 5 -9 1 22.74 50.87 111.20 o 6 -9 1 14.95 82.29 178.87 o 7 -9 1 144.04 297.97 293.43 o -8 -8 1 197.26 227.05 120.12 o -7 -8 1 12.57 24.66 84.25 o -6 -8 1 67.52 77.72 79.52 o -5 -8 1 719.01 681.97 88.46 o -4 -8 1 174.61 131.23 71.27 o -3 -8 1 160.75 118.76 69.44 o -2 -8 1 336.32 337.48 100.43 o -1 -8 1 1828.32 1565.25 89.91 o 0 -8 1 502.67 471.14 61.60 o 1 -8 1 1281.11 1203.90 73.18 o 2 -8 1 64.88 20.90 55.16 o 3 -8 1 449.29 452.79 68.19 o 4 -8 1 379.93 373.27 71.58 o 5 -8 1 110.21 154.56 102.87 o 6 -8 1 77.91 168.56 85.42 o 7 -8 1 38.96 177.72 100.78 o 8 -8 1 137.80 341.22 132.98 o -8 -7 1 182.01 203.16 95.66 o -7 -7 1 739.33 860.81 99.93 o -6 -7 1 207.56 178.48 72.91 o -5 -7 1 521.19 517.07 75.86 o -4 -7 1 222.18 249.57 71.24 o -3 -7 1 521.44 544.68 72.57 o -2 -7 1 259.31 245.42 64.17 o -1 -7 1 737.56 779.38 74.71 o 0 -7 1 1259.65 1190.52 70.78 o 1 -7 1 1093.92 1143.35 68.86 o 2 -7 1 667.08 676.71 63.60 o 3 -7 1 84.49 124.86 45.58 o 4 -7 1 459.66 451.95 61.43 o 5 -7 1 5.75 23.04 63.47 o 6 -7 1 59.84 114.86 71.55 o 7 -7 1 3.42 174.09 96.38 o 8 -7 1 26.74 137.23 101.00 o 9 -7 1 0.21 203.20 152.58 o -9 -6 1 55.67 46.07 89.63 o -8 -6 1 329.57 319.66 85.23 o -7 -6 1 247.38 247.13 75.83 o -6 -6 1 285.92 269.18 70.45 o -5 -6 1 71.51 29.30 60.96 o -4 -6 1 2425.77 2402.47 93.81 o -3 -6 1 110.31 95.82 55.97 o -2 -6 1 1012.59 922.22 51.47 o -1 -6 1 7.39 4.36 37.38 o 0 -6 1 9608.37 9265.49 87.49 o 1 -6 1 57.27 18.92 37.09 o 2 -6 1 901.83 943.21 86.35 o 3 -6 1 79.59 37.13 35.53 o 4 -6 1 8487.70 7997.75 106.86 o 5 -6 1 363.60 317.10 58.02 o 6 -6 1 597.61 615.92 86.37 o 7 -6 1 74.19 124.68 90.65 o 8 -6 1 1701.99 1749.55 124.17 o 9 -6 1 487.58 689.91 172.07 o 10 -6 1 47.49 204.17 142.79 o -10 -5 1 546.88 503.03 125.01 o -9 -5 1 8.63 7.24 80.60 o -8 -5 1 99.71 107.61 78.17 o -7 -5 1 2.86 34.91 63.98 o -6 -5 1 782.22 717.70 65.89 o -5 -5 1 1784.76 1581.22 63.94 o -4 -5 1 2776.94 2564.17 66.61 o -3 -5 1 66.64 65.15 32.17 o -2 -5 1 371.67 444.89 27.23 o -1 -5 1 4776.84 4461.81 66.13 o 0 -5 1 5601.42 5677.86 71.13 o 1 -5 1 2133.69 2122.20 56.47 o 2 -5 1 23.91 19.75 29.20 o 3 -5 1 2527.56 2587.91 56.87 o 4 -5 1 1264.37 1270.47 50.76 o 5 -5 1 4052.02 3593.41 82.23 o 6 -5 1 37.92 -25.73 47.00 o 7 -5 1 1155.36 1122.38 108.69 o 8 -5 1 1.09 52.52 80.38 o 9 -5 1 730.79 885.45 126.27 o 10 -5 1 2.03 182.58 108.69 o -10 -4 1 112.81 356.73 89.83 o -9 -4 1 785.23 844.56 83.96 o -8 -4 1 17.40 18.15 58.98 o -7 -4 1 140.81 133.02 58.82 o -6 -4 1 9.43 27.05 45.26 o -5 -4 1 7533.13 6699.73 100.59 o -4 -4 1 66.47 50.72 23.48 o -3 -4 1 1495.19 1450.93 47.78 o -2 -4 1 1553.95 1558.70 32.81 o -1 -4 1 408.29 383.32 25.15 o 0 -4 1 1198.38 1268.49 36.90 o 1 -4 1 488.78 566.79 36.29 o 2 -4 1 2482.29 2504.30 46.81 o 3 -4 1 2.45 15.95 26.27 o 4 -4 1 2004.03 1745.00 43.36 o 5 -4 1 133.01 186.62 43.93 o 6 -4 1 2431.85 2153.96 79.96 o 7 -4 1 719.72 634.72 68.84 o 8 -4 1 214.39 226.08 85.34 o 9 -4 1 243.66 297.04 111.02 o 10 -4 1 350.55 520.39 139.87 o -10 -3 1 22.87 155.63 79.06 o -9 -3 1 241.18 194.52 68.67 o -8 -3 1 2.88 3.10 57.24 o -7 -3 1 881.37 936.46 78.12 o -6 -3 1 167.56 136.23 36.88 o -5 -3 1 698.29 668.61 43.85 o -4 -3 1 8.28 4.15 20.03 o -3 -3 1 4032.08 3748.40 62.06 o -2 -3 1 1605.32 1637.48 40.61 o -1 -3 1 2560.85 2658.24 37.80 o 0 -3 1 6262.29 6934.06 58.14 o 1 -3 1 3425.10 3664.15 46.47 o 2 -3 1 2418.92 2263.64 55.12 o 3 -3 1 35.40 86.28 22.66 o 4 -3 1 9825.95 9630.81 97.60 o 5 -3 1 0.95 -22.80 37.06 o 6 -3 1 2550.05 2383.14 66.15 o 7 -3 1 60.72 31.20 48.54 o 8 -3 1 72.57 75.64 57.13 o 9 -3 1 1.05 16.88 77.76 o 10 -3 1 2.18 85.76 112.90 o 11 -3 1 156.99 381.33 123.64 o -11 -2 1 303.29 530.79 123.32 o -10 -2 1 94.03 195.23 94.21 o -9 -2 1 225.07 330.56 78.85 o -8 -2 1 54.40 63.57 56.21 o -7 -2 1 145.07 173.61 56.43 o -6 -2 1 330.11 388.83 41.75 o -5 -2 1 1.51 -2.21 24.05 o -4 -2 1 722.99 666.91 30.62 o -3 -2 1 306.08 347.10 30.49 o -2 -2 1 225.91 212.91 26.71 o -1 -2 1 149.88 192.02 16.17 o 0 -2 1 3180.75 3684.29 36.97 o 1 -2 1 119.76 162.33 17.84 o 2 -2 1 140.37 147.82 21.05 o 3 -2 1 451.16 547.21 48.42 o 4 -2 1 3924.70 4221.93 71.83 o 5 -2 1 351.66 416.27 37.94 o 6 -2 1 52.13 23.22 32.55 o 7 -2 1 28.72 -2.57 46.55 o 8 -2 1 24.07 9.43 54.53 o 9 -2 1 108.03 152.77 64.48 o 10 -2 1 0.55 88.85 82.43 o 11 -2 1 8.60 208.08 124.81 o -11 -1 1 0.65 123.80 80.58 o -10 -1 1 1.49 45.62 69.73 o -9 -1 1 0.67 -5.70 82.06 o -8 -1 1 598.69 663.74 94.83 o -7 -1 1 71.63 49.09 45.71 o -6 -1 1 134.22 126.24 34.82 o -5 -1 1 92.45 123.89 27.93 o -4 -1 1 665.29 724.11 34.42 o -3 -1 1 704.71 686.84 26.87 o -2 -1 1 441.24 454.45 22.03 o -1 -1 1 3163.25 3847.29 53.73 o 0 -1 1 2796.41 3279.95 36.39 o 1 -1 1 3275.09 4214.04 38.16 o 2 -1 1 3552.89 3845.93 33.05 o 3 -1 1 1618.65 1658.39 42.04 o 4 -1 1 720.80 728.17 22.78 o 5 -1 1 10025.37 9430.56 97.22 o 6 -1 1 53.26 58.01 23.91 o 7 -1 1 285.26 226.02 56.56 o 8 -1 1 0.27 -46.25 54.81 o 9 -1 1 2371.15 2391.34 128.09 o 10 -1 1 91.00 216.61 67.68 o 11 -1 1 11.65 162.19 90.66 o -11 0 1 16.38 136.74 82.11 o -10 0 1 378.68 332.13 83.83 o -9 0 1 329.79 532.89 72.58 o -8 0 1 228.18 300.05 64.49 o -7 0 1 897.72 947.96 69.43 o -6 0 1 577.21 638.72 55.31 o -5 0 1 2837.35 2760.34 57.60 o -4 0 1 185.56 212.34 22.09 o -3 0 1 3785.34 4107.39 42.28 o -2 0 1 762.23 874.56 20.31 o -1 0 1 4421.04 4910.51 58.60 o 0 0 1 101.09 103.11 5.04 o 1 0 1 9148.65 10411.54 128.54 o 2 0 1 1825.87 2020.88 24.80 o 3 0 1 0.82 -21.50 21.50 o 4 0 1 2767.59 2707.85 39.64 o 5 0 1 3963.64 3913.57 52.26 o 6 0 1 102.70 107.80 27.51 o 7 0 1 58.56 2.02 40.73 o 8 0 1 7.41 -13.40 51.10 o 9 0 1 335.47 325.73 65.90 o 10 0 1 403.88 473.81 108.66 o 11 0 1 64.39 184.69 78.78 o -11 1 1 19.01 175.00 82.38 o -10 1 1 0.20 69.55 91.29 o -9 1 1 1999.65 1974.23 134.07 o -8 1 1 27.62 -15.73 58.76 o -7 1 1 59.09 44.09 55.63 o -6 1 1 29.53 18.03 36.00 o -5 1 1 7228.44 6995.21 86.66 o -4 1 1 344.12 382.59 32.48 o -3 1 1 3.17 -21.57 23.20 o -2 1 1 56.50 69.26 13.63 o -1 1 1 4973.78 5491.24 78.18 o 0 1 1 7553.65 8911.31 85.19 o 1 1 1 3095.22 3431.67 27.04 o 2 1 1 14857.37 16107.61 119.34 o 3 1 1 902.07 889.03 29.17 o 4 1 1 4134.90 4191.29 59.96 o 5 1 1 5.94 -21.86 21.86 o 6 1 1 1611.55 1426.02 55.80 o 7 1 1 12.07 -21.45 42.93 o 8 1 1 87.68 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