data_2240668 _cell_angle_alpha 90.000 _cell_angle_beta 116.721 _cell_angle_gamma 90.000 _cell_length_a 13.4195 _cell_length_b 16.1801 _cell_length_c 12.9058 _exptl_crystal_F_000 1072.00 _reflns_d_resolution_high 0.8286 _cod_data_source_file hb7404IIsup3.hkl _cod_data_source_block II _shelx_title ' sz81cg' _shelx_refln_list_code 4 _shelx_f_calc_maximum 418.61 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' 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 23.56 14.14 12.19 o 2 0 0 2215.29 2452.15 56.84 o 3 0 0 362.07 304.67 39.79 o 4 0 0 175230.36 174149.83 2009.81 o 5 0 0 241.21 274.91 19.90 o 6 0 0 4128.37 4207.83 124.56 o 7 0 0 240.13 285.72 84.42 o 8 0 0 9556.49 9602.68 505.79 o 9 0 0 181.09 157.18 77.00 o 10 0 0 5581.31 5355.73 267.27 o 11 0 0 417.50 399.20 119.00 o 12 0 0 1195.24 1192.52 167.36 o 13 0 0 71.36 89.09 104.15 o 14 0 0 3330.95 2746.06 247.75 o 1 1 0 181.09 80.60 7.71 o 2 1 0 284.12 220.29 16.41 o 3 1 0 39.10 59.60 19.37 o 4 1 0 1016.21 1189.70 35.66 o 5 1 0 23.46 88.79 22.99 o 6 1 0 4729.98 4838.22 63.97 o 7 1 0 109.27 101.32 18.51 o 8 1 0 268.89 263.13 23.86 o 9 1 0 199.99 185.11 56.72 o 10 1 0 1407.66 1286.66 103.95 o 11 1 0 0.61 -21.87 66.37 o 12 1 0 373.75 346.19 85.57 o 13 1 0 35.87 125.19 84.78 o 14 1 0 307.63 156.42 95.51 o 0 2 0 13372.92 13534.82 72.63 o 1 2 0 1.46 53.10 8.93 o 2 2 0 4631.09 4596.14 48.01 o 3 2 0 234.59 186.54 18.87 o 4 2 0 1193.72 1131.94 36.43 o 5 2 0 779.95 678.47 33.15 o 6 2 0 1112.72 1252.70 47.48 o 7 2 0 303.68 270.49 29.36 o 8 2 0 132.74 195.21 30.23 o 9 2 0 0.43 31.45 24.29 o 10 2 0 1251.90 1233.09 46.66 o 11 2 0 4.68 20.67 62.84 o 12 2 0 23.79 -26.36 92.91 o 13 2 0 0.00 107.41 86.32 o 14 2 0 433.58 400.60 100.64 o 1 3 0 98.01 83.74 11.03 o 2 3 0 27775.76 27124.88 140.15 o 3 3 0 92.09 61.90 16.51 o 4 3 0 1220.93 1215.35 26.08 o 5 3 0 133.91 122.51 16.87 o 6 3 0 1658.33 1613.42 67.31 o 7 3 0 142.45 198.27 40.55 o 8 3 0 286.06 341.42 38.16 o 9 3 0 182.99 153.50 33.42 o 10 3 0 298.38 324.80 38.20 o 11 3 0 43.10 60.09 59.77 o 12 3 0 171.87 162.81 89.09 o 13 3 0 174.19 174.76 88.51 o 14 3 0 25.80 -8.81 78.31 o 0 4 0 9949.07 10003.32 100.54 o 1 4 0 42.20 52.64 12.72 o 2 4 0 4266.57 4343.25 45.22 o 3 4 0 2.04 12.60 17.33 o 4 4 0 4059.11 4116.17 79.78 o 5 4 0 140.95 135.39 18.35 o 6 4 0 19.39 26.70 14.53 o 7 4 0 1009.88 878.92 40.05 o 8 4 0 335.05 322.41 40.18 o 9 4 0 51.19 31.91 26.22 o 10 4 0 119.10 121.40 29.73 o 11 4 0 86.86 106.95 92.16 o 12 4 0 39.29 1.63 66.48 o 13 4 0 5.77 -19.11 71.68 o 14 4 0 483.86 429.57 106.09 o 1 5 0 1644.30 1191.17 28.48 o 2 5 0 8545.10 8535.18 115.12 o 3 5 0 171.36 179.09 18.07 o 4 5 0 651.57 608.05 28.20 o 5 5 0 1.38 -5.84 16.42 o 6 5 0 8.32 12.18 17.77 o 7 5 0 6.22 14.82 15.87 o 8 5 0 970.98 924.26 56.57 o 9 5 0 57.09 42.09 28.39 o 10 5 0 116.80 153.11 32.23 o 11 5 0 0.01 62.96 66.74 o 12 5 0 25.25 66.69 68.23 o 13 5 0 44.29 111.15 79.78 o 0 6 0 71.90 94.48 25.92 o 1 6 0 215.88 285.53 20.24 o 2 6 0 5.47 21.33 16.59 o 3 6 0 159.76 107.85 20.61 o 4 6 0 741.65 751.41 31.14 o 5 6 0 65.50 71.49 21.45 o 6 6 0 1406.08 1486.14 48.33 o 7 6 0 35.76 38.07 19.36 o 8 6 0 21.10 53.67 18.62 o 9 6 0 39.68 8.01 35.64 o 10 6 0 52.03 62.63 31.56 o 11 6 0 87.53 99.77 68.48 o 12 6 0 115.40 46.04 117.83 o 13 6 0 2.29 77.98 81.25 o 1 7 0 2313.69 1868.22 44.54 o 2 7 0 5218.97 5143.10 589.02 o 3 7 0 40.99 32.65 18.75 o 4 7 0 246.77 265.09 24.06 o 5 7 0 147.39 161.31 25.38 o 6 7 0 2894.32 2942.25 58.05 o 7 7 0 61.00 60.63 22.52 o 8 7 0 647.62 744.44 39.74 o 9 7 0 0.21 58.16 38.33 o 10 7 0 438.69 443.63 44.54 o 11 7 0 68.88 71.48 63.85 o 12 7 0 45.91 106.50 72.00 o 13 7 0 64.57 186.30 83.27 o 0 8 0 11681.43 13268.44 216.87 o 1 8 0 211.32 182.07 20.72 o 2 8 0 694.22 665.32 28.07 o 3 8 0 34.21 106.00 20.48 o 4 8 0 2695.14 3079.49 57.67 o 5 8 0 493.21 466.66 33.17 o 6 8 0 1099.66 1034.98 39.46 o 7 8 0 0.17 0.04 20.14 o 8 8 0 1272.70 1342.88 59.94 o 9 8 0 5.30 23.34 36.15 o 10 8 0 26.24 67.00 38.12 o 11 8 0 60.77 56.23 54.72 o 12 8 0 208.20 249.20 80.96 o 13 8 0 0.26 32.91 73.50 o 1 9 0 904.34 832.66 31.42 o 2 9 0 220.45 242.59 22.13 o 3 9 0 0.05 13.45 18.16 o 4 9 0 1018.13 1039.66 35.81 o 5 9 0 50.53 51.45 23.90 o 6 9 0 59.08 58.10 23.47 o 7 9 0 0.51 16.31 22.67 o 8 9 0 250.26 313.78 36.05 o 9 9 0 1.98 -36.35 36.35 o 10 9 0 4.38 13.30 34.57 o 11 9 0 92.04 35.97 62.48 o 12 9 0 61.06 111.34 70.54 o 0 10 0 386.31 286.13 37.34 o 1 10 0 53.23 65.28 19.93 o 2 10 0 8.75 32.22 18.09 o 3 10 0 274.67 240.10 25.38 o 4 10 0 26.14 24.16 19.09 o 5 10 0 117.43 121.57 25.90 o 6 10 0 1.35 -19.41 22.44 o 7 10 0 1.96 -7.89 24.47 o 8 10 0 232.22 158.36 34.07 o 9 10 0 77.23 56.27 42.50 o 10 10 0 0.13 -10.37 33.68 o 11 10 0 4.59 17.85 60.63 o 12 10 0 3.42 18.67 107.54 o 1 11 0 24.64 15.48 21.06 o 2 11 0 50.08 43.93 19.53 o 3 11 0 194.41 223.90 26.11 o 4 11 0 78.11 92.33 24.82 o 5 11 0 5.01 25.41 26.76 o 6 11 0 16.44 48.67 25.68 o 7 11 0 145.05 117.40 31.87 o 8 11 0 11.34 42.66 31.33 o 9 11 0 84.63 95.98 42.95 o 10 11 0 107.56 130.00 48.42 o 11 11 0 27.40 -25.67 99.69 o 0 12 0 611.53 606.82 46.66 o 1 12 0 14.98 13.45 20.81 o 2 12 0 156.29 163.49 24.11 o 3 12 0 82.84 82.66 23.46 o 4 12 0 43.01 35.65 35.34 o 5 12 0 0.20 27.02 27.26 o 6 12 0 96.94 113.82 32.03 o 7 12 0 28.13 23.15 31.51 o 8 12 0 0.01 30.51 38.91 o 9 12 0 52.54 77.54 61.94 o 10 12 0 29.58 21.08 58.70 o 11 12 0 8.38 171.39 137.88 o 1 13 0 11.31 31.76 22.62 o 2 13 0 981.51 885.16 41.99 o 3 13 0 3.30 48.07 24.16 o 4 13 0 297.79 279.09 35.40 o 5 13 0 43.25 79.67 35.47 o 6 13 0 465.39 474.79 42.87 o 7 13 0 46.00 43.71 39.14 o 8 13 0 19.59 15.42 48.41 o 9 13 0 20.57 -40.10 92.59 o 10 13 0 142.78 307.57 143.39 o 0 14 0 0.40 -30.65 30.65 o 1 14 0 1.06 11.47 25.39 o 2 14 0 144.05 154.75 33.75 o 3 14 0 6.39 11.18 28.53 o 4 14 0 16.54 -25.46 27.02 o 5 14 0 10.28 13.60 41.49 o 6 14 0 176.79 199.08 47.14 o 7 14 0 12.10 3.43 41.94 o 8 14 0 36.39 8.12 51.46 o 9 14 0 15.06 0.00 65.51 o 10 14 0 24.34 61.30 130.66 o 1 15 0 1.87 -13.60 29.43 o 2 15 0 48.51 23.64 31.15 o 3 15 0 53.42 39.28 44.39 o 4 15 0 320.97 322.12 80.06 o 5 15 0 26.65 6.33 40.26 o 6 15 0 249.64 190.97 68.49 o 7 15 0 4.61 15.78 48.79 o 8 15 0 36.61 -23.48 73.66 o 9 15 0 27.51 38.74 66.34 o 0 16 0 240.72 313.70 57.44 o 1 16 0 45.39 21.67 42.77 o 2 16 0 102.76 101.91 49.24 o 3 16 0 4.87 -28.09 46.57 o 4 16 0 236.34 198.49 62.33 o 5 16 0 184.01 166.25 58.10 o 6 16 0 109.44 111.60 54.31 o 7 16 0 6.54 87.18 59.61 o 8 16 0 15.95 11.38 64.71 o 1 17 0 117.78 161.63 72.07 o 2 17 0 60.91 3.88 44.96 o 3 17 0 8.07 20.99 62.79 o 4 17 0 81.54 82.20 55.31 o 5 17 0 13.14 74.67 53.60 o 6 17 0 452.50 284.66 61.90 o 7 17 0 12.96 3.01 56.02 o 0 18 0 19.85 1.70 90.15 o 1 18 0 17.34 35.12 71.63 o 2 18 0 14.09 13.21 66.37 o 3 18 0 4.49 -67.90 67.90 o 4 18 0 0.60 2.31 72.24 o 5 18 0 37.42 64.82 75.98 o 1 19 0 71.05 36.74 72.94 o 2 19 0 138.59 165.13 85.94 o 3 19 0 16.03 24.60 78.01 o -14 1 1 199.04 194.45 89.72 o -13 1 1 146.66 49.64 113.06 o -12 1 1 22.79 10.77 64.97 o -11 1 1 5448.00 4964.69 187.51 o -10 1 1 0.94 17.69 58.42 o -9 1 1 1.90 1.50 16.43 o -8 1 1 36.02 10.77 20.80 o -7 1 1 16775.10 17886.12 207.49 o -6 1 1 30.17 42.10 15.11 o -5 1 1 357.80 345.62 19.16 o -4 1 1 225.20 245.99 11.68 o -3 1 1 23892.73 23127.93 128.36 o -2 1 1 44.54 35.15 7.05 o -1 1 1 5345.82 4488.50 368.05 o 0 1 1 0.79 -2.58 7.16 o 1 1 1 465.45 520.15 18.08 o 2 1 1 39.61 33.73 15.03 o 3 1 1 117790.23 118273.57 904.08 o 4 1 1 256.48 280.33 24.34 o 5 1 1 1230.67 1312.05 38.74 o 6 1 1 564.79 572.28 44.68 o 7 1 1 17847.42 17836.48 287.29 o 8 1 1 259.55 238.65 57.49 o 9 1 1 119.99 113.81 64.54 o 10 1 1 0.05 -20.58 63.30 o 11 1 1 889.03 854.01 102.22 o 12 1 1 0.00 1.69 64.76 o 13 1 1 654.28 541.75 98.36 o -14 2 1 118.68 173.13 88.25 o -13 2 1 44.79 169.51 79.25 o -12 2 1 217.65 393.78 87.63 o -11 2 1 359.19 440.86 101.39 o -10 2 1 49.26 36.27 22.37 o -9 2 1 76.87 97.40 17.60 o -8 2 1 55.61 91.80 17.35 o -7 2 1 842.42 902.42 27.45 o -6 2 1 235.64 214.17 17.34 o -5 2 1 91.54 95.80 14.97 o -4 2 1 522.74 538.61 18.28 o -3 2 1 14218.56 14730.65 77.55 o -2 2 1 36.50 24.87 9.44 o -1 2 1 502.26 501.69 16.65 o 0 2 1 130.65 109.83 10.47 o 1 2 1 4147.54 4223.18 44.59 o 2 2 1 624.69 469.51 17.32 o 3 2 1 1974.60 2027.79 38.06 o 4 2 1 180.89 200.24 25.50 o 5 2 1 4313.81 4546.32 102.50 o 6 2 1 0.01 4.45 36.85 o 7 2 1 1355.31 1491.46 92.98 o 8 2 1 301.89 316.84 63.30 o 9 2 1 232.52 251.32 34.54 o 10 2 1 66.75 51.53 62.37 o 11 2 1 249.42 262.05 82.47 o 12 2 1 0.06 55.33 73.16 o 13 2 1 152.69 218.03 87.31 o -14 3 1 15.90 45.87 103.94 o -13 3 1 8.19 -36.52 77.74 o -12 3 1 3.62 6.77 65.99 o -11 3 1 994.11 1048.19 99.98 o -10 3 1 19.03 33.13 20.06 o -9 3 1 41.06 36.33 22.20 o -8 3 1 13.66 50.68 20.75 o -7 3 1 1781.86 1752.17 43.39 o -6 3 1 109.41 112.08 17.45 o -5 3 1 144.51 162.60 15.94 o -4 3 1 2489.26 2053.08 34.10 o -3 3 1 69.65 97.05 14.01 o -2 3 1 173.39 86.80 14.55 o -1 3 1 2236.45 2095.22 33.24 o 0 3 1 847.91 526.31 40.52 o 1 3 1 8542.89 6894.82 1273.73 o 2 3 1 717.74 527.80 38.74 o 3 3 1 352.27 363.82 24.41 o 4 3 1 9.70 -1.76 17.03 o 5 3 1 296.56 303.07 32.56 o 6 3 1 143.87 140.00 32.06 o 7 3 1 1740.36 1832.41 106.91 o 8 3 1 547.77 549.53 82.83 o 9 3 1 1.09 24.18 54.94 o 10 3 1 168.04 195.88 68.92 o 11 3 1 7.01 -53.19 59.91 o 12 3 1 74.09 -1.83 74.71 o 13 3 1 67.52 74.79 97.47 o -14 4 1 9.41 -61.92 80.38 o -13 4 1 3.74 82.69 73.65 o -12 4 1 55.77 73.26 67.93 o -11 4 1 49.28 66.09 65.32 o -10 4 1 34.04 23.42 23.35 o -9 4 1 13.75 -0.61 23.36 o -8 4 1 49.83 41.29 20.86 o -7 4 1 1329.81 1378.24 39.78 o -6 4 1 32.26 47.27 16.50 o -5 4 1 2232.93 2302.49 50.66 o -4 4 1 5.16 87.17 15.84 o -3 4 1 1368.27 1387.85 27.83 o -2 4 1 34.15 11.31 11.44 o -1 4 1 10322.47 10424.87 81.67 o 0 4 1 105.62 118.50 14.65 o 1 4 1 2778.72 2796.52 38.05 o 2 4 1 72.56 71.98 18.45 o 3 4 1 4.98 -5.20 11.39 o 4 4 1 207.74 213.23 22.57 o 5 4 1 350.15 335.88 25.07 o 6 4 1 119.10 113.07 32.39 o 7 4 1 53.60 87.40 45.81 o 8 4 1 10.84 29.12 51.88 o 9 4 1 17.54 13.79 53.25 o 10 4 1 33.10 51.38 43.59 o 11 4 1 3.63 84.97 69.53 o 12 4 1 4.07 1.89 71.24 o 13 4 1 26.68 -56.95 81.04 o -14 5 1 15.56 115.09 88.87 o -13 5 1 8.23 117.12 79.63 o -12 5 1 41.85 85.06 71.15 o -11 5 1 63.78 66.47 64.37 o -10 5 1 0.54 23.65 38.67 o -9 5 1 35.60 58.08 26.70 o -8 5 1 282.71 219.57 24.64 o -7 5 1 146.18 137.83 19.58 o -6 5 1 363.17 365.13 28.20 o -5 5 1 2085.07 2141.71 44.59 o -4 5 1 593.27 534.79 25.32 o -3 5 1 1655.07 1743.76 32.90 o -2 5 1 22.58 39.44 14.28 o -1 5 1 2004.08 1917.15 32.29 o 0 5 1 1064.09 726.89 24.71 o 1 5 1 756.21 798.52 27.79 o 2 5 1 551.35 433.28 22.59 o 3 5 1 908.53 966.00 29.67 o 4 5 1 6.28 23.99 19.15 o 5 5 1 120.73 141.45 22.09 o 6 5 1 0.33 -17.80 19.07 o 7 5 1 282.33 226.69 53.54 o 8 5 1 18.90 75.21 49.36 o 9 5 1 312.48 337.85 47.23 o 10 5 1 11.64 57.55 40.70 o 11 5 1 84.76 61.95 67.87 o 12 5 1 6.49 -0.80 75.39 o 13 5 1 171.60 165.12 90.72 o -14 6 1 91.27 106.44 86.17 o -13 6 1 161.00 209.10 78.34 o -12 6 1 38.31 100.67 79.33 o -11 6 1 49.63 20.66 61.19 o -10 6 1 28.49 45.85 28.12 o -9 6 1 5.75 14.11 26.51 o -8 6 1 44.67 57.07 18.12 o -7 6 1 189.87 187.66 25.50 o -6 6 1 1.66 65.86 23.13 o -5 6 1 2645.61 2604.31 49.97 o -4 6 1 93.21 77.75 18.19 o -3 6 1 5882.63 6048.02 60.23 o -2 6 1 18.69 143.60 15.67 o -1 6 1 7475.94 7782.76 69.55 o 0 6 1 441.44 410.77 22.16 o 1 6 1 592.39 654.82 26.90 o 2 6 1 1070.57 646.95 84.05 o 3 6 1 0.44 8.76 16.62 o 4 6 1 200.48 187.80 20.68 o 5 6 1 8.53 19.06 19.89 o 6 6 1 14.51 29.03 19.68 o 7 6 1 38.72 56.72 22.91 o 8 6 1 99.20 119.84 41.06 o 9 6 1 134.08 149.96 44.02 o 10 6 1 2.57 -22.69 38.69 o 11 6 1 17.00 100.30 67.21 o 12 6 1 39.32 74.06 77.18 o 13 6 1 164.27 219.57 90.94 o -13 7 1 62.94 131.39 81.23 o -12 7 1 66.23 24.41 64.11 o -11 7 1 664.97 701.39 89.00 o -10 7 1 57.88 71.05 30.52 o -9 7 1 0.15 21.22 19.16 o -8 7 1 371.39 343.51 24.88 o -7 7 1 268.63 273.21 29.04 o -6 7 1 120.65 97.37 22.67 o -5 7 1 682.60 682.88 32.17 o -4 7 1 18.09 61.98 18.65 o -3 7 1 559.58 612.09 21.33 o -2 7 1 121.70 106.60 16.04 o -1 7 1 130.66 152.13 19.03 o 0 7 1 116.60 187.61 20.26 o 1 7 1 244.99 255.92 22.20 o 2 7 1 255.41 259.61 22.94 o 3 7 1 4387.74 4837.31 64.45 o 4 7 1 30.61 15.58 17.34 o 5 7 1 10.28 17.68 19.68 o 6 7 1 125.93 118.50 23.40 o 7 7 1 714.89 845.87 49.28 o 8 7 1 1.63 28.17 36.83 o 9 7 1 897.92 821.01 64.44 o 10 7 1 27.90 74.84 46.08 o 11 7 1 162.76 134.26 73.05 o 12 7 1 43.08 118.30 78.64 o 13 7 1 98.02 133.85 119.21 o -13 8 1 704.11 649.91 151.45 o -12 8 1 73.28 107.74 62.39 o -11 8 1 42.11 76.64 63.17 o -10 8 1 31.13 41.33 31.74 o -9 8 1 562.42 558.44 35.39 o -8 8 1 22.17 34.34 20.18 o -7 8 1 277.46 293.09 30.43 o -6 8 1 175.94 197.95 26.23 o -5 8 1 1047.76 1167.29 41.17 o -4 8 1 102.72 96.51 19.37 o -3 8 1 3025.29 3271.30 49.22 o -2 8 1 298.03 296.06 40.95 o -1 8 1 3157.86 3541.32 51.99 o 0 8 1 4.10 -10.34 17.29 o 1 8 1 4506.21 4949.10 66.68 o 2 8 1 1502.46 1373.33 39.78 o 3 8 1 338.00 454.38 28.65 o 4 8 1 275.87 293.12 23.03 o 5 8 1 4910.08 5139.74 79.97 o 6 8 1 349.77 334.90 31.15 o 7 8 1 15.24 -6.58 24.27 o 8 8 1 141.77 145.47 30.00 o 9 8 1 1208.16 1088.95 72.55 o 10 8 1 21.73 3.01 43.89 o 11 8 1 381.82 468.99 87.50 o 12 8 1 12.16 4.74 76.56 o -13 9 1 117.46 140.63 118.57 o -12 9 1 42.65 83.81 64.91 o -11 9 1 533.35 421.87 73.67 o -10 9 1 3.58 -24.54 30.99 o -9 9 1 413.98 426.18 35.40 o -8 9 1 2.26 39.87 23.17 o -7 9 1 349.74 408.36 34.34 o -6 9 1 1.23 17.05 22.66 o -5 9 1 2192.61 2254.73 53.75 o -4 9 1 0.45 30.95 19.48 o -3 9 1 1019.98 1076.34 32.10 o -2 9 1 324.73 240.85 26.81 o -1 9 1 278.49 363.39 24.06 o 0 9 1 492.10 474.07 26.45 o 1 9 1 853.39 830.37 32.70 o 2 9 1 162.97 170.26 22.52 o 3 9 1 193.05 199.18 46.17 o 4 9 1 13.72 13.07 20.25 o 5 9 1 97.45 95.83 24.40 o 6 9 1 158.97 108.97 27.41 o 7 9 1 18.04 -14.67 26.64 o 8 9 1 59.83 67.56 30.25 o 9 9 1 86.19 92.24 42.98 o 10 9 1 22.30 46.25 41.35 o 11 9 1 8.15 27.92 65.69 o 12 9 1 3.86 -0.55 65.43 o -12 10 1 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