data_2240351 _cell_angle_alpha 90.000 _cell_angle_beta 102.648 _cell_angle_gamma 90.000 _cell_length_a 13.7839 _cell_length_b 10.0096 _cell_length_c 16.7088 _exptl_crystal_F_000 1424.00 _reflns_d_resolution_high 0.7701 _cod_data_source_file zs2322IIsup3.hkl _cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' User-defined' _shelx_refln_list_code 4 _shelx_f_calc_maximum 756.87 _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' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-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 11117.15 12555.35 92.64 o 4 0 0 331866.09 317225.88 3051.97 o 6 0 0 3361.85 3464.60 92.63 o 8 0 0 22749.05 22362.68 345.99 o 10 0 0 3861.18 3621.55 197.65 o 12 0 0 9467.84 9234.78 347.94 o 14 0 0 265.18 383.17 131.48 o 16 0 0 326.58 357.97 204.36 o 3 1 0 38.81 112.75 21.46 o 5 1 0 662.17 394.96 27.02 o 7 1 0 4792.48 4888.28 92.62 o 9 1 0 3598.70 3591.99 96.82 o 11 1 0 369.69 468.77 53.28 o 13 1 0 63.51 295.02 122.38 o 15 1 0 3895.28 3829.56 198.53 o 17 1 0 143.40 141.09 96.10 o 0 2 0 269471.59 266655.47 3415.12 o 2 2 0 22932.20 25461.72 224.97 o 4 2 0 125369.05 124043.29 980.12 o 6 2 0 706.86 719.67 38.38 o 8 2 0 19136.75 18682.02 213.64 o 10 2 0 3493.64 3403.33 100.47 o 12 2 0 9315.54 8450.96 259.91 o 14 2 0 99.10 106.38 79.35 o 16 2 0 1161.72 1318.73 193.37 o 1 3 0 94499.90 93509.27 1256.67 o 3 3 0 255.08 217.40 33.98 o 5 3 0 16870.21 16589.38 186.83 o 7 3 0 404.96 481.38 45.12 o 9 3 0 4425.75 4535.99 92.61 o 11 3 0 589.16 664.47 63.50 o 13 3 0 476.21 737.05 93.39 o 15 3 0 3564.05 3500.44 205.80 o 0 4 0 464353.91 488983.31 9729.69 o 2 4 0 11163.19 11372.28 141.60 o 4 4 0 135140.39 137349.52 1401.96 o 6 4 0 523.56 616.63 41.81 o 8 4 0 16087.52 15325.77 226.29 o 10 4 0 4426.74 4001.47 131.16 o 12 4 0 6393.24 5835.67 215.99 o 14 4 0 0.24 15.86 90.01 o 16 4 0 464.36 501.20 135.24 o 1 5 0 37592.48 38263.65 675.41 o 3 5 0 1132.51 1029.46 82.11 o 5 5 0 1980.40 1805.89 64.08 o 7 5 0 3502.28 3427.93 95.66 o 9 5 0 207.96 320.47 47.77 o 11 5 0 186.39 324.00 91.31 o 13 5 0 6.67 195.44 88.48 o 15 5 0 2429.45 2673.02 240.12 o 0 6 0 192641.75 193099.73 4408.15 o 2 6 0 1895.67 2271.98 91.75 o 4 6 0 52936.76 48911.73 976.42 o 6 6 0 247.24 362.86 62.24 o 8 6 0 7846.73 7741.05 211.62 o 10 6 0 759.52 1025.64 102.54 o 12 6 0 5264.19 4565.97 234.89 o 14 6 0 0.75 -112.46 112.46 o 1 7 0 25140.99 26768.22 410.21 o 3 7 0 534.51 760.84 78.13 o 5 7 0 3242.80 2899.48 120.35 o 7 7 0 357.77 434.25 70.12 o 9 7 0 1957.70 1868.00 144.43 o 11 7 0 437.04 657.11 116.28 o 13 7 0 118.83 210.35 95.34 o 0 8 0 121191.41 123974.10 2571.29 o 2 8 0 5026.13 5367.77 259.69 o 4 8 0 53557.59 52610.03 1056.92 o 6 8 0 367.74 340.51 79.24 o 8 8 0 8696.68 8831.36 264.23 o 10 8 0 974.66 1086.38 134.02 o 12 8 0 2342.45 2124.61 191.40 o 1 9 0 6477.90 6518.46 191.52 o 3 9 0 2.72 95.26 70.57 o 5 9 0 1253.53 1411.68 114.61 o 7 9 0 221.08 360.21 100.96 o 9 9 0 93.48 44.57 71.42 o 11 9 0 96.49 68.47 98.10 o 0 10 0 53637.34 51638.56 2028.90 o 2 10 0 621.61 1014.66 141.92 o 4 10 0 17536.00 16579.93 460.54 o 6 10 0 401.37 567.95 153.86 o 8 10 0 3022.95 3191.71 192.13 o 10 10 0 122.52 252.29 144.69 o 1 11 0 6307.43 6683.22 312.16 o 3 11 0 875.44 835.90 121.51 o 5 11 0 492.43 909.86 167.37 o 7 11 0 82.81 125.16 93.28 o 9 11 0 28.66 68.98 127.83 o 0 12 0 20698.27 19393.88 947.13 o 2 12 0 405.91 235.78 116.83 o 4 12 0 8753.90 8458.67 392.17 o 6 12 0 30.65 106.31 137.86 o -16 0 1 5708.93 6133.57 423.41 o -14 0 1 700.11 898.48 171.03 o -12 0 1 10186.53 9660.08 528.65 o -10 0 1 10402.58 9595.10 423.38 o -8 0 1 604.00 668.07 65.64 o -6 0 1 13634.53 14088.98 204.01 o -4 0 1 2095.70 2736.49 85.31 o -2 0 1 10756.26 11667.53 167.84 o 2 0 1 117424.65 121262.03 1260.04 o 4 0 1 15699.97 15614.11 313.73 o 6 0 1 77390.71 76529.05 1340.74 o 8 0 1 263.79 448.64 75.57 o 10 0 1 8460.92 8453.48 309.86 o 12 0 1 2231.83 2553.54 205.96 o 14 0 1 3863.45 3829.57 469.69 o 16 0 1 193.28 240.34 128.04 o -17 1 1 2842.21 3280.98 233.31 o -15 1 1 1173.98 1260.74 122.74 o -13 1 1 2724.73 3017.77 179.26 o -11 1 1 5048.73 4932.19 200.22 o -9 1 1 1740.32 2020.94 76.78 o -7 1 1 40398.94 41297.79 395.61 o -5 1 1 19.25 112.89 24.24 o -3 1 1 1078.83 1811.61 45.43 o 3 1 1 299751.06 294448.66 2338.30 o 5 1 1 6313.91 6370.26 148.15 o 7 1 1 69776.03 69058.38 774.55 o 9 1 1 11787.73 11529.01 273.96 o 11 1 1 3096.87 3093.55 149.38 o 13 1 1 1923.61 2100.49 131.02 o 15 1 1 1197.23 1318.80 202.37 o 17 1 1 1624.36 1811.08 189.50 o -16 2 1 5517.26 6080.74 288.87 o -14 2 1 10.06 62.82 90.62 o -12 2 1 8430.28 8675.47 256.99 o -10 2 1 5430.10 5185.49 132.32 o -8 2 1 157.18 572.76 56.69 o -6 2 1 2506.83 2562.01 66.75 o -4 2 1 666.20 790.94 42.96 o -2 2 1 172440.53 170991.06 1350.85 o 0 2 1 11097.79 11842.33 131.67 o 2 2 1 572853.88 531459.88 4080.81 o 4 2 1 10648.73 10162.06 103.15 o 6 2 1 103435.02 100366.98 886.18 o 8 2 1 1290.08 1147.63 55.54 o 10 2 1 13826.38 13158.71 283.63 o 12 2 1 5054.14 5216.61 203.35 o 14 2 1 2656.23 2763.12 158.46 o 16 2 1 811.26 1032.77 144.16 o -17 3 1 2793.61 3878.14 570.22 o -15 3 1 623.54 537.89 104.78 o -13 3 1 1117.35 1381.87 167.27 o -11 3 1 1833.24 1880.54 92.31 o -9 3 1 1707.68 2048.01 126.26 o -7 3 1 39840.32 38656.69 414.03 o -5 3 1 904.06 1014.24 44.40 o -3 3 1 21272.48 21643.37 239.71 o -1 3 1 34084.34 34733.93 491.86 o 1 3 1 19806.17 20150.93 197.01 o 3 3 1 126313.37 121148.63 1091.61 o 5 3 1 14066.62 15330.66 209.56 o 7 3 1 54300.40 51353.92 564.10 o 9 3 1 12558.51 12494.57 252.43 o 11 3 1 5808.10 5165.97 227.83 o 13 3 1 784.31 787.66 98.40 o 15 3 1 1430.05 1280.98 148.24 o -16 4 1 3412.23 3828.31 274.53 o -14 4 1 308.77 467.21 155.28 o -12 4 1 8150.38 8017.47 213.50 o -10 4 1 4876.69 4685.67 144.93 o -8 4 1 589.70 928.17 62.66 o -6 4 1 2626.77 2954.66 209.54 o -4 4 1 7441.41 6851.48 121.07 o -2 4 1 31572.74 30335.32 304.60 o 0 4 1 16651.47 18648.04 289.66 o 2 4 1 147156.45 153249.92 3252.29 o 4 4 1 1362.18 1350.11 99.02 o 6 4 1 48775.82 47424.04 613.89 o 8 4 1 59.76 40.02 32.26 o 10 4 1 6968.74 7111.49 204.13 o 12 4 1 1228.54 1191.83 92.55 o 14 4 1 2036.82 1706.87 181.24 o 16 4 1 265.89 208.42 141.85 o -15 5 1 767.36 812.62 171.11 o -13 5 1 2382.92 2573.89 161.61 o -11 5 1 3685.01 3711.55 133.11 o -9 5 1 1810.60 1916.23 137.31 o -7 5 1 24899.29 23975.45 329.66 o -5 5 1 3112.19 3250.18 101.98 o -3 5 1 2873.95 3056.08 132.55 o -1 5 1 21159.52 21261.46 263.42 o 1 5 1 863.61 1068.89 75.39 o 3 5 1 173535.55 173971.20 2372.72 o 5 5 1 4956.11 5175.93 109.08 o 7 5 1 39766.74 38255.16 656.53 o 9 5 1 6154.62 5707.19 160.56 o 11 5 1 1377.45 1417.94 103.59 o 13 5 1 943.28 1057.02 216.03 o 15 5 1 916.88 1006.36 160.32 o -14 6 1 39.01 66.83 81.42 o -12 6 1 4440.31 4098.99 202.38 o -10 6 1 2740.68 2648.54 122.57 o -8 6 1 2.19 249.37 108.13 o -6 6 1 4215.87 4589.41 138.42 o -4 6 1 4682.90 4557.54 126.63 o -2 6 1 35137.94 35770.16 857.01 o 0 6 1 7097.15 7143.34 135.52 o 2 6 1 152109.55 153827.83 2142.07 o 4 6 1 5468.62 5790.68 175.63 o 6 6 1 59405.33 58294.84 835.60 o 8 6 1 24.45 96.26 65.32 o 10 6 1 6144.96 5787.13 217.33 o 12 6 1 1487.84 1690.00 150.62 o 14 6 1 1254.92 1151.08 183.71 o -13 7 1 744.64 952.65 135.17 o -11 7 1 505.89 779.01 184.83 o -9 7 1 577.89 845.60 88.84 o -7 7 1 7871.87 7687.49 219.58 o -5 7 1 29.24 67.06 51.16 o -3 7 1 2085.53 2297.25 81.64 o -1 7 1 7524.52 7698.27 339.44 o 1 7 1 4452.72 4389.83 120.06 o 3 7 1 49754.75 50329.32 1000.15 o 5 7 1 2456.80 2673.34 146.88 o 7 7 1 22849.76 21455.48 435.26 o 9 7 1 3348.22 3239.29 178.54 o 11 7 1 2743.76 3114.54 196.74 o 13 7 1 667.57 697.08 189.46 o -12 8 1 2700.99 2468.56 195.76 o -10 8 1 1837.42 2139.05 227.56 o -8 8 1 208.60 296.30 94.25 o -6 8 1 816.17 1041.93 112.77 o -4 8 1 13.13 85.08 65.72 o -2 8 1 17092.41 17292.83 521.58 o 0 8 1 449.84 591.42 67.21 o 2 8 1 53987.91 53368.06 833.10 o 4 8 1 2183.92 2690.95 161.36 o 6 8 1 14114.56 13032.31 402.60 o 8 8 1 840.44 1001.58 96.39 o 10 8 1 3654.43 3829.63 216.94 o 12 8 1 651.39 828.02 173.94 o -11 9 1 621.41 493.87 126.09 o -9 9 1 11.60 55.03 73.57 o -7 9 1 6088.41 5795.73 236.03 o -5 9 1 236.04 369.13 83.20 o -3 9 1 231.14 418.94 100.34 o -1 9 1 7017.20 6952.98 233.68 o 1 9 1 4737.55 4861.00 152.39 o 3 9 1 35438.61 36031.50 756.91 o 5 9 1 372.36 641.58 93.58 o 7 9 1 12206.79 11628.43 512.47 o 9 9 1 2033.95 1644.64 166.47 o 11 9 1 1184.71 1265.43 168.26 o -10 10 1 928.77 952.62 165.44 o -8 10 1 0.55 4.16 88.50 o -6 10 1 1972.44 2113.73 155.39 o -4 10 1 506.31 715.99 104.05 o -2 10 1 9275.53 9555.39 309.14 o 0 10 1 738.58 751.33 110.70 o 2 10 1 31373.39 30006.96 874.17 o 4 10 1 1151.36 1641.37 138.50 o 6 10 1 14111.34 13412.30 413.43 o 8 10 1 6.01 95.11 105.30 o 10 10 1 1950.23 1849.68 202.11 o -9 11 1 104.69 14.50 106.45 o -7 11 1 1070.81 1141.17 159.02 o -5 11 1 163.78 211.45 97.79 o -3 11 1 50.59 50.98 79.10 o -1 11 1 2111.22 2097.34 185.13 o 1 11 1 269.25 367.17 126.36 o 3 11 1 16171.90 15908.55 582.88 o 5 11 1 298.40 309.93 100.64 o 7 11 1 7002.52 6692.93 295.03 o 9 11 1 697.11 497.74 164.46 o -6 12 1 528.73 656.51 174.42 o -4 12 1 352.38 408.83 152.34 o -2 12 1 3769.73 3839.75 256.33 o 0 12 1 217.98 253.59 125.71 o 2 12 1 11586.97 10857.67 455.22 o 4 12 1 482.23 622.59 153.40 o 6 12 1 4675.80 4135.83 309.70 o -16 0 2 1783.92 1849.55 249.56 o -14 0 2 26714.39 27609.48 1669.03 o -12 0 2 1468.63 1262.48 93.72 o -10 0 2 48083.05 49136.62 851.08 o -8 0 2 3889.99 4305.87 124.27 o -6 0 2 5441.80 5896.52 117.89 o -4 0 2 88186.54 88470.57 939.48 o -2 0 2 15328.60 15943.57 149.65 o 2 0 2 37657.16 40653.58 639.63 o 4 0 2 92619.09 103059.80 1581.68 o 6 0 2 33607.96 31348.62 441.50 o 8 0 2 16678.79 17637.43 457.65 o 10 0 2 8954.85 8970.74 423.43 o 12 0 2 171.04 339.05 253.40 o 14 0 2 577.43 493.52 156.31 o 16 0 2 36.36 -40.50 129.66 o -17 1 2 288.64 238.41 109.34 o -15 1 2 1913.53 2197.37 158.33 o -13 1 2 178.23 390.79 62.17 o -11 1 2 599.34 735.51 94.42 o -9 1 2 682.85 779.53 39.19 o -7 1 2 20026.24 19759.12 245.80 o -5 1 2 30687.47 30238.51 291.87 o -3 1 2 44300.30 45707.30 304.64 o -1 1 2 10463.65 10926.31 158.38 o 1 1 2 79293.72 79775.37 590.10 o 3 1 2 4681.78 5133.15 98.45 o 5 1 2 206480.09 205475.53 2443.41 o 7 1 2 9253.18 9281.43 185.53 o 9 1 2 80478.40 80972.02 1364.26 o 11 1 2 4249.14 4450.46 176.11 o 13 1 2 11964.58 12165.45 387.82 o 15 1 2 231.29 377.51 101.61 o -16 2 2 452.74 571.52 130.15 o -14 2 2 20549.58 21082.05 715.52 o -12 2 2 104.61 214.78 57.05 o -10 2 2 33429.12 33334.21 422.88 o -8 2 2 644.94 668.19 63.64 o -6 2 2 5605.15 6104.02 96.91 o -4 2 2 22760.22 23845.93 192.26 o -2 2 2 32078.31 36551.48 515.74 o 0 2 2 32875.71 32262.22 217.05 o 2 2 2 14489.49 16099.15 247.44 o 4 2 2 38164.13 38070.77 311.65 o 6 2 2 7362.64 7318.49 134.19 o 8 2 2 4285.34 4186.00 98.11 o 10 2 2 3987.45 3852.39 169.89 o 12 2 2 176.51 213.00 79.91 o 14 2 2 7.21 35.44 72.92 o 16 2 2 8.02 71.40 94.28 o -17 3 2 324.04 253.03 140.57 o -15 3 2 2263.96 2574.35 170.99 o -13 3 2 1.23 56.91 52.36 o -11 3 2 1808.84 1813.50 80.20 o -9 3 2 22.07 60.27 37.16 o -7 3 2 10922.50 10400.86 140.58 o -5 3 2 23921.90 23395.32 276.77 o -3 3 2 4873.14 5382.84 84.70 o -1 3 2 31131.22 31414.74 340.42 o 1 3 2 64932.82 66921.17 657.51 o 3 3 2 119.89 139.86 36.03 o 5 3 2 214141.39 212284.36 2098.66 o 7 3 2 3904.07 3765.32 77.66 o 9 3 2 58840.26 58655.55 1057.88 o 11 3 2 5503.81 5135.39 223.50 o 13 3 2 10496.66 10815.06 352.76 o 15 3 2 307.35 285.89 145.42 o -16 4 2 1206.98 1557.47 201.92 o -14 4 2 20602.13 20022.78 531.27 o -12 4 2 464.36 519.92 128.54 o -10 4 2 32216.51 31008.72 494.54 o -8 4 2 157.75 159.86 67.35 o -6 4 2 4540.89 4860.68 106.78 o -4 4 2 10784.13 11712.20 176.98 o -2 4 2 10024.83 11412.85 123.36 o 0 4 2 3616.96 3939.70 71.85 o 2 4 2 5467.68 5712.07 98.09 o 4 4 2 81990.67 85526.07 921.57 o 6 4 2 18379.97 18107.75 243.93 o 8 4 2 12450.53 12735.01 265.74 o 10 4 2 3345.64 3500.24 168.05 o 12 4 2 7.31 50.52 57.92 o 14 4 2 420.56 523.24 114.94 o 16 4 2 0.66 30.59 98.31 o -15 5 2 924.69 1108.14 182.73 o -13 5 2 83.42 104.79 91.00 o -11 5 2 130.72 378.39 113.87 o -9 5 2 148.78 340.71 57.20 o -7 5 2 5302.01 4940.47 113.29 o -5 5 2 23856.41 23815.80 361.00 o -3 5 2 6674.15 7212.84 145.37 o -1 5 2 5998.17 6311.66 124.96 o 1 5 2 13262.43 12904.42 343.78 o 3 5 2 3216.16 3482.69 86.20 o 5 5 2 81137.47 79494.36 981.66 o 7 5 2 4819.25 4894.16 127.03 o 9 5 2 53081.45 50070.50 872.81 o 11 5 2 2336.31 2397.94 129.15 o 13 5 2 9167.12 8561.35 348.36 o 15 5 2 567.40 501.77 169.48 o -14 6 2 11092.50 10989.61 573.14 o -12 6 2 141.60 178.17 82.91 o -10 6 2 22485.35 21737.11 564.51 o -8 6 2 0.16 64.57 54.27 o -6 6 2 3095.19 3199.45 117.64 o -4 6 2 7407.14 7143.73 191.51 o -2 6 2 3290.34 4444.19 152.99 o 0 6 2 156.62 627.51 112.40 o 2 6 2 5078.48 5645.86 219.73 o 4 6 2 11854.92 12577.79 232.20 o 6 6 2 8804.13 8701.87 182.68 o 8 6 2 1875.34 2010.83 95.18 o 10 6 2 3689.07 3608.35 154.33 o 12 6 2 7.80 46.83 81.99 o 14 6 2 69.27 -49.33 113.15 o -13 7 2 55.68 16.33 77.59 o -11 7 2 1107.98 1130.58 136.30 o -9 7 2 8.09 79.72 61.32 o -7 7 2 4782.78 4935.42 168.52 o -5 7 2 7685.49 7461.30 205.92 o -3 7 2 6901.14 7112.81 283.20 o -1 7 2 4212.30 4281.26 146.18 o 1 7 2 27627.26 28713.62 446.62 o 3 7 2 255.19 483.71 64.89 o 5 7 2 83066.32 81391.04 2121.51 o 7 7 2 2241.50 2582.28 137.24 o 9 7 2 27107.82 25686.17 595.07 o 11 7 2 2152.80 2093.06 158.97 o 13 7 2 4906.48 5170.96 307.28 o -14 8 2 8207.90 8023.00 532.88 o -12 8 2 247.69 259.86 99.97 o -10 8 2 9496.26 9252.78 325.13 o -8 8 2 6.17 219.61 118.97 o -6 8 2 1823.47 2076.72 150.20 o -4 8 2 5071.68 5324.93 206.47 o -2 8 2 6757.59 7170.00 214.13 o 0 8 2 269.36 480.37 97.22 o 2 8 2 2175.86 2665.72 237.86 o 4 8 2 22332.26 21801.23 412.74 o 6 8 2 2713.71 2960.40 134.29 o 8 8 2 4902.01 4249.73 174.16 o 10 8 2 1415.00 1456.46 140.79 o 12 8 2 7.65 95.51 100.37 o -11 9 2 120.46 292.54 129.05 o -9 9 2 585.65 537.39 98.26 o -7 9 2 2341.25 2135.65 234.60 o -5 9 2 1201.79 1307.12 119.06 o -3 9 2 2879.49 3314.58 158.73 o -1 9 2 1461.89 1722.76 178.17 o 1 9 2 10588.23 10406.54 268.71 o 3 9 2 95.49 263.70 67.38 o 5 9 2 33349.10 32333.05 1350.11 o 7 9 2 737.39 952.44 120.93 o 9 9 2 14576.24 14716.32 543.95 o 11 9 2 844.17 948.90 164.84 o -10 10 2 6213.49 6615.99 474.61 o -8 10 2 25.81 44.40 85.26 o -6 10 2 1564.24 1499.08 148.75 o -4 10 2 2084.79 2236.19 207.71 o -2 10 2 675.91 767.31 103.71 o 0 10 2 3.74 137.26 70.78 o 2 10 2 469.82 451.50 88.57 o 4 10 2 3955.22 4243.68 276.21 o 6 10 2 3570.26 3708.66 201.23 o 8 10 2 1047.45 1281.53 191.28 o 10 10 2 1320.90 1167.57 180.56 o -9 11 2 46.86 -49.45 146.92 o -7 11 2 433.10 844.41 144.86 o -5 11 2 2023.90 2364.60 192.33 o -3 11 2 1868.83 1926.26 145.83 o -1 11 2 435.48 463.75 121.89 o 1 11 2 5491.38 5200.44 274.89 o 3 11 2 169.04 136.61 101.35 o 5 11 2 14879.90 13917.90 566.83 o 7 11 2 726.22 764.51 156.67 o -6 12 2 333.52 395.63 241.68 o -4 12 2 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