data_2310152 _cell_angle_alpha 90.000 _cell_angle_beta 101.031 _cell_angle_gamma 90.000 _cell_length_a 34.6555 _cell_length_b 14.7307 _cell_length_c 31.0808 _exptl_crystal_F_000 6524.35 _reflns_d_resolution_high 0.8385 _[local]_cod_data_source_file pc5042znblank_asup5.hkl _[local]_cod_data_source_block znblank_a _shelx_title ' ZnBlank in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 1017.08 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 6 0 0 2039.02 32236.49 662.62 o 8 0 0 929471.31 -9.60 43.21 o 10 0 0 45924.32 63079.12 1540.13 o 12 0 0 129475.30 163068.62 4896.84 o 14 0 0 17261.75 11459.17 272.74 o 16 0 0 2267.56 11827.34 377.48 o 18 0 0 63052.09 47741.15 1233.76 o 20 0 0 388104.91 413656.31 12336.68 o 22 0 0 10573.85 10150.24 319.87 o 24 0 0 2066.34 3687.45 257.91 o 26 0 0 8782.65 7292.71 290.13 o 28 0 0 43533.21 50402.43 1078.35 o 30 0 0 317.70 -184.04 184.04 o 32 0 0 767.32 -253.69 253.69 o 34 0 0 23592.58 25734.38 2083.72 o 36 0 0 4812.33 3404.04 1142.68 o 38 0 0 412.64 -1109.07 1109.07 o 40 0 0 4466.24 3576.89 1219.50 o 1 1 0 144289.41 9047.77 301.45 o 5 1 0 7999.49 2892.11 148.83 o 7 1 0 348572.69 -62.42 62.42 o 9 1 0 48696.92 44649.57 851.18 o 11 1 0 182019.14 159283.36 5942.57 o 13 1 0 33837.35 37053.54 509.93 o 15 1 0 24393.24 8251.76 172.35 o 17 1 0 26998.76 22124.34 384.76 o 19 1 0 2492.92 2363.75 138.04 o 21 1 0 1200.93 546.25 124.88 o 23 1 0 8448.82 8367.02 227.22 o 25 1 0 976.07 849.19 127.59 o 27 1 0 2211.36 2252.81 154.77 o 29 1 0 46.38 -150.60 150.60 o 31 1 0 590.72 -158.85 158.85 o 33 1 0 1396.81 757.36 208.09 o 35 1 0 2658.48 1968.75 364.44 o 37 1 0 6427.04 7350.89 473.53 o 39 1 0 360.30 472.15 445.82 o 2 2 0 1651.26 30950.41 653.41 o 4 2 0 62519.65 24288.96 393.92 o 10 2 0 16080.21 21576.96 348.30 o 12 2 0 83793.85 79943.41 1740.02 o 14 2 0 169879.44 171638.75 2809.13 o 16 2 0 70388.38 93508.12 1310.20 o 18 2 0 306.41 2913.92 128.02 o 20 2 0 22443.74 17122.52 359.17 o 22 2 0 10147.45 11622.16 316.22 o 24 2 0 620.44 856.38 134.19 o 26 2 0 1028.12 2172.86 159.00 o 28 2 0 16534.27 17875.29 404.41 o 30 2 0 3245.93 2126.27 171.14 o 32 2 0 9491.06 8281.81 379.84 o 34 2 0 5826.38 6183.20 390.67 o 36 2 0 157.89 -530.91 530.91 o 38 2 0 764.93 1233.28 658.47 o 40 2 0 140.06 -138.05 546.61 o 1 3 0 17661.40 45983.55 1275.42 o 9 3 0 23477.84 23590.76 391.81 o 11 3 0 88110.34 110644.40 1842.18 o 13 3 0 4091.12 7978.34 350.31 o 15 3 0 10491.58 17589.88 379.85 o 17 3 0 87504.03 94520.34 1449.76 o 19 3 0 5759.29 12681.31 364.00 o 21 3 0 11714.08 8520.95 225.69 o 23 3 0 36356.86 40003.35 656.74 o 25 3 0 1483.09 706.30 132.90 o 27 3 0 730.22 365.05 139.78 o 29 3 0 9802.60 8724.54 283.71 o 31 3 0 3104.81 2383.18 228.34 o 33 3 0 1152.95 218.41 250.64 o 35 3 0 2270.41 753.64 390.89 o 37 3 0 9988.50 9696.89 1213.49 o 39 3 0 2187.76 3410.21 628.40 o 0 4 0 42316.05 79933.20 8601.33 o 4 4 0 2557.61 2090.04 114.47 o 8 4 0 28072.35 20653.03 464.99 o 10 4 0 113724.02 104335.63 1752.26 o 12 4 0 27202.10 27737.33 581.35 o 14 4 0 84301.55 75976.37 1098.15 o 16 4 0 51213.32 67043.92 1045.28 o 18 4 0 215414.56 265712.41 5115.19 o 20 4 0 20779.81 18907.92 387.35 o 22 4 0 12670.52 14433.89 322.47 o 24 4 0 4317.27 3245.06 205.52 o 26 4 0 22893.18 25662.47 473.74 o 28 4 0 1857.51 746.30 189.39 o 30 4 0 8726.06 6570.81 372.92 o 32 4 0 456.44 3.08 177.27 o 34 4 0 7.65 -341.36 341.36 o 36 4 0 1265.62 1862.92 613.28 o 38 4 0 3.18 1108.42 620.17 o 1 5 0 21138.52 13688.83 263.16 o 3 5 0 59835.11 71028.67 1549.03 o 5 5 0 21847.86 17388.49 326.15 o 7 5 0 128774.36 160088.80 4393.28 o 9 5 0 862.56 13718.50 356.78 o 11 5 0 88717.88 131714.98 3121.37 o 13 5 0 24801.92 36236.61 1237.27 o 15 5 0 10185.29 6230.38 194.52 o 17 5 0 7506.69 7759.09 218.56 o 19 5 0 11267.02 10430.99 294.95 o 21 5 0 7143.48 8820.16 284.96 o 23 5 0 24.62 -139.77 139.77 o 25 5 0 89.94 -127.85 127.85 o 27 5 0 5168.61 5236.51 205.03 o 29 5 0 456.59 -149.09 149.09 o 31 5 0 346.09 -123.72 208.28 o 33 5 0 772.33 -35.72 298.59 o 35 5 0 310.77 293.82 312.46 o 37 5 0 6618.81 6567.05 513.79 o 0 6 0 144944.81 199614.25 10869.89 o 2 6 0 126434.02 -52.81 91.22 o 4 6 0 163481.73 206335.91 11253.99 o 6 6 0 191822.67 -91.22 91.22 o 10 6 0 1940.28 6238.42 296.67 o 12 6 0 20684.21 47346.81 1265.35 o 14 6 0 905.12 287.09 110.87 o 16 6 0 7171.64 6593.51 325.57 o 18 6 0 59020.42 64129.95 1018.78 o 20 6 0 26562.53 28841.62 538.02 o 22 6 0 0.63 479.02 151.81 o 24 6 0 6284.98 5974.22 445.63 o 26 6 0 80437.98 87050.40 1680.03 o 28 6 0 3419.16 2268.68 212.17 o 30 6 0 2457.86 1753.31 260.55 o 32 6 0 139.69 -36.07 285.55 o 34 6 0 3889.87 6353.31 592.10 o 36 6 0 7697.41 7826.25 885.64 o 38 6 0 0.63 -268.20 449.74 o 1 7 0 14768.32 14957.35 290.49 o 5 7 0 6272.70 5361.39 163.83 o 7 7 0 37594.55 47089.65 776.30 o 9 7 0 36338.87 26515.73 505.14 o 11 7 0 862.71 1681.45 130.61 o 13 7 0 61456.86 71306.05 1202.67 o 15 7 0 74165.30 75047.90 1175.71 o 17 7 0 58956.15 57434.26 921.22 o 19 7 0 7734.09 10870.43 284.92 o 21 7 0 12275.43 16382.32 373.27 o 23 7 0 90260.60 92137.48 1572.89 o 25 7 0 50.53 57.97 183.49 o 27 7 0 586.02 61.22 188.22 o 29 7 0 3302.59 3682.65 274.38 o 31 7 0 420.48 -132.18 287.14 o 33 7 0 1779.83 2981.62 339.50 o 35 7 0 97.28 -269.49 317.00 o 37 7 0 1047.62 565.40 498.16 o 2 8 0 472.56 7323.95 246.35 o 4 8 0 87461.17 113862.59 2377.78 o 6 8 0 180436.02 209554.62 5821.33 o 8 8 0 133058.47 163018.48 3134.74 o 10 8 0 23823.38 34592.16 1135.78 o 12 8 0 2246.41 3930.11 172.35 o 14 8 0 19812.79 24205.70 513.90 o 16 8 0 4671.77 6608.78 391.71 o 18 8 0 12435.76 18974.72 394.01 o 20 8 0 22940.35 28925.48 583.30 o 22 8 0 2068.80 2333.48 192.46 o 24 8 0 30.65 41.16 183.04 o 26 8 0 8507.48 9958.82 327.87 o 28 8 0 4114.69 3782.72 359.70 o 30 8 0 3891.22 3445.89 300.33 o 32 8 0 7316.22 6587.99 380.05 o 34 8 0 4039.98 4325.01 357.99 o 36 8 0 104.81 -199.55 312.50 o 1 9 0 775.32 1039.47 154.02 o 3 9 0 22712.81 22647.63 516.15 o 5 9 0 33854.29 43795.11 1107.63 o 7 9 0 866.41 933.14 154.26 o 9 9 0 23621.65 30833.36 686.96 o 11 9 0 6082.60 3874.01 208.97 o 13 9 0 840.20 1228.87 164.42 o 15 9 0 59465.75 54349.79 963.95 o 17 9 0 392.56 835.86 168.55 o 19 9 0 2094.90 3426.05 257.05 o 21 9 0 1612.75 737.75 186.13 o 23 9 0 38617.37 39872.16 814.92 o 25 9 0 4192.21 3620.15 226.05 o 27 9 0 64.69 -219.98 219.98 o 29 9 0 263.87 -236.82 237.59 o 31 9 0 583.93 536.36 271.96 o 33 9 0 4382.34 4873.45 345.30 o 2 10 0 300.98 215.58 147.94 o 4 10 0 25446.04 35530.88 758.94 o 6 10 0 1292.39 1107.40 167.01 o 8 10 0 77657.06 87300.25 1739.50 o 10 10 0 13282.73 19680.31 510.01 o 12 10 0 4323.32 3384.58 230.01 o 14 10 0 104085.13 116458.54 2294.17 o 16 10 0 1594.45 279.87 165.17 o 18 10 0 25050.94 30351.06 691.62 o 20 10 0 85504.62 81693.48 1786.25 o 22 10 0 6981.77 6081.40 312.86 o 24 10 0 212.83 -128.70 210.26 o 26 10 0 837.98 1008.02 224.17 o 28 10 0 3820.60 3724.72 346.96 o 30 10 0 250.87 34.33 271.12 o 32 10 0 3419.09 3700.67 364.08 o 1 11 0 13890.77 12782.68 379.96 o 3 11 0 3114.23 5599.21 262.77 o 5 11 0 42303.22 51141.04 1060.22 o 7 11 0 20741.83 24257.79 592.77 o 9 11 0 1450.68 1801.67 274.02 o 11 11 0 1262.73 572.72 186.05 o 13 11 0 5471.68 5713.04 267.18 o 15 11 0 119814.20 112729.20 2096.37 o 17 11 0 21244.17 23523.81 574.62 o 19 11 0 2099.83 941.12 224.89 o 21 11 0 11500.00 8681.48 366.97 o 23 11 0 7995.93 6878.95 367.41 o 25 11 0 322.28 -262.59 262.59 o 27 11 0 2.86 -38.51 243.47 o 29 11 0 16468.30 14136.45 771.53 o 31 11 0 437.45 580.94 277.61 o 0 12 0 158058.69 171413.75 4632.90 o 2 12 0 912.52 31.29 158.03 o 4 12 0 46073.45 49714.79 1034.57 o 6 12 0 5573.65 5156.51 256.21 o 8 12 0 167812.84 181319.28 3521.80 o 10 12 0 1671.15 972.63 195.72 o 12 12 0 100858.13 113319.70 2246.51 o 14 12 0 28667.73 29752.82 678.11 o 16 12 0 16777.22 18901.01 508.75 o 18 12 0 8.66 -220.42 220.42 o 20 12 0 9016.08 12162.69 481.01 o 22 12 0 1587.04 1336.81 249.04 o 24 12 0 4693.22 3531.97 280.53 o 26 12 0 831.25 445.99 289.66 o 28 12 0 2353.71 2501.05 355.88 o 1 13 0 4402.17 5775.14 257.07 o 3 13 0 29722.84 31191.66 715.59 o 5 13 0 644.54 365.97 185.82 o 7 13 0 11571.04 11296.06 411.56 o 9 13 0 130.20 402.01 196.03 o 11 13 0 70.23 -137.87 196.67 o 13 13 0 14026.40 12750.01 458.47 o 15 13 0 19898.06 15691.58 473.05 o 17 13 0 21343.13 22863.55 667.77 o 19 13 0 5034.08 4839.41 324.51 o 21 13 0 10599.68 10467.92 494.05 o 23 13 0 1217.98 958.23 271.21 o 25 13 0 4392.58 4627.92 334.73 o 27 13 0 438.66 656.59 287.57 o 0 14 0 31502.58 27312.09 849.42 o 2 14 0 2760.82 2322.47 209.04 o 4 14 0 20727.76 23913.16 593.15 o 6 14 0 12003.20 11155.67 435.04 o 8 14 0 59651.84 66009.54 1469.08 o 10 14 0 2035.35 2496.29 249.81 o 12 14 0 48634.48 54711.61 1258.98 o 14 14 0 655.05 699.83 248.50 o 16 14 0 1994.10 2143.46 267.46 o 18 14 0 9975.83 9170.05 656.31 o 20 14 0 1335.92 1491.78 274.39 o 22 14 0 877.04 780.88 276.67 o 24 14 0 298.43 172.49 279.47 o 1 15 0 15797.69 15118.85 539.05 o 3 15 0 6600.13 6969.44 469.37 o 5 15 0 14692.93 14548.26 591.44 o 7 15 0 1843.42 1854.80 303.74 o 9 15 0 34071.73 36128.16 1051.65 o 11 15 0 9980.62 12008.72 547.07 o 13 15 0 11494.71 10702.14 512.06 o 15 15 0 124.58 -13.28 268.24 o 17 15 0 1079.66 1008.48 290.40 o 19 15 0 3559.54 3349.39 339.26 o 21 15 0 4004.69 3086.57 575.00 o 0 16 0 1244.44 1314.44 340.09 o 2 16 0 6.31 452.06 227.57 o 4 16 0 3912.44 3823.17 278.24 o 6 16 0 38466.66 37237.49 1200.96 o 8 16 0 4.89 -73.79 285.99 o 10 16 0 18220.73 17935.39 744.81 o 12 16 0 788.41 510.51 299.38 o 14 16 0 710.06 310.52 400.55 o 16 16 0 41.94 -295.21 295.21 o 1 17 0 462.33 204.39 231.36 o 3 17 0 6731.90 4905.44 336.10 o 5 17 0 1103.64 734.12 318.69 o 7 17 0 1899.00 1612.87 334.59 o 9 17 0 10503.43 9417.19 613.49 o -39 1 1 246.68 770.28 504.33 o -37 1 1 1855.54 775.90 365.52 o -35 1 1 6559.38 6029.93 457.80 o -33 1 1 1791.47 102.93 173.01 o -31 1 1 1967.54 888.21 169.91 o -29 1 1 914.17 1345.07 164.32 o -27 1 1 34633.57 32511.01 650.21 o -25 1 1 263.88 -124.38 124.38 o -23 1 1 39318.21 44714.47 741.38 o -21 1 1 10562.35 7151.15 195.39 o -17 1 1 2364.87 8185.94 171.89 o -15 1 1 33970.73 75372.47 998.92 o -13 1 1 38850.09 42860.08 565.77 o -9 1 1 4177.00 42938.54 875.51 o -7 1 1 27304.58 68680.47 1689.96 o -5 1 1 398.04 10420.89 402.02 o 3 1 1 15.72 1007.30 58.78 o 5 1 1 1540.72 7839.25 187.72 o 7 1 1 95727.12 -13.18 132.03 o 9 1 1 36518.68 71706.07 1185.79 o 11 1 1 10595.46 5827.90 143.49 o 13 1 1 76283.88 71882.25 1032.34 o 15 1 1 24503.88 36512.20 518.35 o 17 1 1 98632.59 75908.57 1143.47 o 19 1 1 93098.89 93310.23 1521.93 o 21 1 1 73388.30 64268.23 1068.02 o 23 1 1 33771.13 31004.36 557.71 o 25 1 1 20740.28 21982.74 551.11 o 27 1 1 14565.61 17852.84 367.32 o 29 1 1 98.13 -157.59 157.59 o 31 1 1 16578.90 14534.88 362.31 o 33 1 1 1.09 -219.53 219.53 o 35 1 1 4.82 310.45 322.93 o 37 1 1 29.36 274.87 394.31 o 39 1 1 2741.14 3628.06 849.29 o -40 2 1 720.84 713.60 574.11 o -38 2 1 9926.64 9345.80 734.91 o -36 2 1 1083.42 614.07 799.96 o -34 2 1 202.56 -321.08 321.08 o -32 2 1 27140.54 31256.24 592.07 o -30 2 1 3929.90 3989.98 194.78 o -28 2 1 20528.34 18560.83 438.87 o -26 2 1 6249.98 4162.86 233.81 o -24 2 1 5.28 -113.10 113.10 o -22 2 1 34648.71 26720.89 462.71 o -20 2 1 15306.72 17294.41 332.50 o -18 2 1 35237.66 34723.72 566.68 o -16 2 1 231661.41 266783.09 5581.14 o -14 2 1 83121.08 97907.91 1384.85 o -12 2 1 25758.56 32964.07 517.69 o -10 2 1 821.92 695.78 86.72 o -8 2 1 159904.61 -43.21 43.21 o -6 2 1 82052.35 56178.28 1367.28 o -4 2 1 31439.59 115.09 65.52 o -2 2 1 3507.51 3235.69 98.62 o 8 2 1 34422.61 23260.44 365.73 o 10 2 1 66692.15 42062.86 621.13 o 12 2 1 1384.36 21556.86 349.42 o 14 2 1 181641.89 237341.09 5320.09 o 16 2 1 330.72 275.08 82.04 o 18 2 1 17482.22 12074.38 253.49 o 20 2 1 4253.40 1251.34 117.98 o 22 2 1 47811.72 45198.72 777.58 o 24 2 1 17430.00 14922.53 337.72 o 26 2 1 300.60 32.28 137.85 o 28 2 1 738.45 -151.75 151.75 o 30 2 1 20808.62 17306.66 466.89 o 32 2 1 5772.54 4918.13 258.21 o 34 2 1 227.77 -296.66 296.66 o 36 2 1 1634.05 1289.67 543.93 o 38 2 1 925.65 1335.23 599.66 o 40 2 1 16.17 -511.03 810.03 o -39 3 1 509.56 1609.85 620.86 o -37 3 1 142.53 -78.18 591.98 o -35 3 1 16947.12 17128.78 978.13 o -33 3 1 208.44 -134.14 251.08 o -31 3 1 17132.99 15916.21 398.27 o -29 3 1 703.30 -176.31 176.31 o -27 3 1 19774.20 17611.27 365.11 o -25 3 1 18951.38 21660.17 419.36 o -23 3 1 415.09 -122.22 122.22 o -21 3 1 20062.02 21715.43 399.52 o -19 3 1 22416.90 21016.86 389.19 o -17 3 1 39529.77 35353.21 561.07 o -15 3 1 15239.38 14331.12 274.76 o -13 3 1 323409.75 344370.47 11264.60 o -11 3 1 194499.94 228332.47 6320.87 o -9 3 1 79948.72 85951.02 1325.07 o -7 3 1 97.59 1474.17 101.39 o -5 3 1 729892.94 33.61 81.62 o -3 3 1 35883.68 29344.66 823.71 o 1 3 1 9509.79 946.00 78.77 o 3 3 1 44211.05 4.80 28.81 o 7 3 1 5401.79 4007.81 130.13 o 11 3 1 247059.91 299824.66 16232.82 o 13 3 1 39147.32 52226.79 766.63 o 15 3 1 11078.67 22581.32 461.69 o 17 3 1 61014.19 67051.93 1044.89 o 19 3 1 32270.33 36125.16 622.53 o 21 3 1 3179.50 4236.59 155.68 o 23 3 1 6853.63 4694.50 251.42 o 25 3 1 6363.37 5413.46 187.05 o 27 3 1 3263.97 2600.96 181.18 o 29 3 1 32.79 -200.17 200.17 o 31 3 1 1031.43 -250.30 250.30 o 33 3 1 3949.30 2674.65 277.99 o 35 3 1 2646.53 1367.70 389.38 o 37 3 1 1267.84 756.65 758.66 o 39 3 1 3153.46 3615.48 622.61 o -38 4 1 1056.42 974.19 627.56 o -36 4 1 4168.06 4779.86 657.17 o -34 4 1 297.83 900.98 253.62 o -32 4 1 324.57 -1.12 176.49 o -30 4 1 690.45 -152.05 152.05 o -28 4 1 11227.66 9003.71 317.70 o -26 4 1 16061.72 11641.00 298.10 o -24 4 1 17367.88 19955.16 394.84 o -22 4 1 7782.32 7394.87 299.14 o -20 4 1 14219.04 17614.55 354.19 o -18 4 1 11073.40 11048.03 273.72 o -16 4 1 40599.34 57445.50 1088.61 o -14 4 1 95822.26 115166.68 1702.74 o -12 4 1 130490.85 128892.05 2918.87 o -10 4 1 4476.51 2888.64 116.91 o -8 4 1 39377.02 58774.62 915.17 o -6 4 1 131399.84 -19.20 57.61 o -4 4 1 227.20 1061.36 95.99 o 4 4 1 652022.12 -52.81 52.81 o 6 4 1 111152.70 126105.93 3095.40 o 8 4 1 20664.12 27874.10 432.87 o 10 4 1 95862.62 115912.37 2031.85 o 12 4 1 101836.20 106589.57 1515.38 o 14 4 1 30661.85 23394.66 387.62 o 16 4 1 93066.42 93095.24 1431.35 o 18 4 1 2438.94 1405.78 124.83 o 20 4 1 2434.56 4242.17 171.54 o 22 4 1 22804.65 27647.74 512.49 o 24 4 1 19792.66 20275.74 392.71 o 26 4 1 2530.60 2305.05 147.77 o 28 4 1 5059.50 5864.61 216.58 o 30 4 1 881.33 623.98 150.00 o 32 4 1 111.55 -259.23 317.20 o 34 4 1 2482.75 2112.92 371.09 o 36 4 1 5549.05 4223.30 799.66 o 38 4 1 1689.65 1850.17 615.43 o -39 5 1 1767.13 463.23 790.15 o -37 5 1 13627.67 12899.28 697.16 o -35 5 1 6389.23 6249.95 411.29 o -33 5 1 260.88 -72.39 319.75 o -31 5 1 69.28 -195.19 195.19 o -29 5 1 7268.88 5245.18 222.64 o -27 5 1 2231.17 3572.56 180.37 o -25 5 1 10843.81 10726.65 281.44 o -23 5 1 17464.11 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