# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' ZnFerr C 2/C' _shelx_refln_list_code 4 _shelx_F_calc_maximum 648.28 _exptl_crystal_F_000 1968.00 _reflns_d_resolution_high 0.7103 loop_ _symmetry_equiv_pos_as_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' _cell_length_a 22.2780 _cell_length_b 10.0760 _cell_length_c 13.4960 _cell_angle_alpha 90.000 _cell_angle_beta 102.290 _cell_angle_gamma 90.000 _shelx_F_squared_multiplier 1.000 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 4 0 0 58055.16 58718.14 434.79 o 6 0 0 17091.05 17420.93 302.36 o 8 0 0 284137.25 270030.97 1342.81 o 10 0 0 136098.69 145963.27 1127.31 o 12 0 0 122399.27 121102.55 1159.12 o 14 0 0 28845.97 27984.93 629.40 o 16 0 0 276.55 375.93 202.20 o 18 0 0 19.87 -89.71 233.06 o 20 0 0 25692.74 23979.29 780.34 o 22 0 0 50408.16 54602.84 1271.14 o 24 0 0 3733.32 3764.99 416.75 o 26 0 0 4032.71 3857.55 472.29 o 28 0 0 4093.27 4156.59 528.77 o 30 0 0 6045.81 6091.30 678.76 o 3 1 0 1345.54 1478.53 55.71 o 5 1 0 43218.23 43288.74 314.15 o 7 1 0 11649.32 11777.99 299.98 o 9 1 0 7884.64 7340.89 179.23 o 11 1 0 7567.12 8145.63 212.61 o 13 1 0 122.76 91.64 115.41 o 15 1 0 746.33 696.93 139.37 o 17 1 0 13177.81 13174.83 359.76 o 19 1 0 3382.37 3434.91 225.83 o 21 1 0 1095.94 1228.20 205.52 o 23 1 0 562.54 541.19 187.84 o 25 1 0 2.84 -244.06 244.06 o 27 1 0 77.88 -59.21 281.62 o 29 1 0 1.87 73.30 278.57 o 0 2 0 176993.02 145404.13 2637.20 o 2 2 0 3311.97 3376.80 89.61 o 4 2 0 33010.89 32476.38 284.61 o 6 2 0 30499.32 29792.60 309.79 o 8 2 0 60231.38 60955.12 491.87 o 10 2 0 42505.83 40451.81 623.23 o 12 2 0 149244.89 147423.86 938.10 o 14 2 0 18504.09 18662.78 376.92 o 16 2 0 16.87 -8.33 131.71 o 18 2 0 2990.24 2843.88 200.04 o 20 2 0 16489.82 16954.98 476.43 o 22 2 0 28535.20 29667.81 676.39 o 24 2 0 5875.34 6089.41 360.04 o 26 2 0 3566.41 3486.36 398.48 o 28 2 0 725.80 742.73 278.91 o 30 2 0 3348.41 2941.13 387.39 o 1 3 0 1699.11 1699.06 83.24 o 3 3 0 17611.01 17426.53 233.92 o 5 3 0 118434.29 112520.57 1455.31 o 7 3 0 14248.22 13704.60 329.41 o 9 3 0 31028.67 29208.82 388.48 o 11 3 0 3783.30 3641.17 162.58 o 13 3 0 11292.61 11037.92 291.83 o 15 3 0 213.54 263.83 137.73 o 17 3 0 18077.76 19002.77 449.08 o 19 3 0 123.21 346.88 168.63 o 21 3 0 625.83 395.07 206.88 o 23 3 0 3247.61 3482.22 280.93 o 25 3 0 1370.44 1162.19 263.22 o 27 3 0 49.66 -23.60 275.67 o 29 3 0 2161.19 2297.24 355.55 o 0 4 0 141739.17 138064.00 1004.85 o 2 4 0 1240.34 1186.99 83.74 o 4 4 0 139.86 12.40 95.64 o 6 4 0 5896.66 6649.90 184.23 o 8 4 0 41573.72 39580.20 730.97 o 10 4 0 5382.27 5187.93 191.77 o 12 4 0 54549.68 54280.62 643.89 o 14 4 0 3153.23 3152.11 187.61 o 16 4 0 1534.05 1433.44 155.27 o 18 4 0 968.43 936.15 184.70 o 20 4 0 15490.84 16170.67 491.54 o 22 4 0 13507.15 13564.74 491.02 o 24 4 0 5953.50 6239.80 382.55 o 26 4 0 2189.64 2073.57 324.06 o 28 4 0 9.27 -7.25 272.60 o 1 5 0 2039.62 1745.57 106.23 o 3 5 0 56797.07 56618.32 3814.83 o 5 5 0 76424.41 76740.57 1831.23 o 7 5 0 9808.64 9496.24 247.35 o 9 5 0 13260.26 12529.18 300.51 o 11 5 0 29411.27 29212.66 483.95 o 13 5 0 9538.65 9912.91 311.97 o 15 5 0 6922.33 6841.85 284.45 o 17 5 0 46331.36 49236.62 787.05 o 19 5 0 56.94 184.45 169.64 o 21 5 0 799.97 565.30 204.44 o 23 5 0 5.63 220.83 210.50 o 25 5 0 12146.78 13483.27 577.96 o 27 5 0 2173.59 1877.67 339.87 o 0 6 0 35648.71 34674.77 658.83 o 2 6 0 1776.01 1724.42 120.12 o 4 6 0 12963.38 12655.60 292.34 o 6 6 0 6692.68 6636.59 225.36 o 8 6 0 38.64 90.93 104.86 o 10 6 0 10294.00 10028.38 304.74 o 12 6 0 2346.23 2128.80 171.23 o 14 6 0 3156.78 2682.40 201.14 o 16 6 0 580.43 572.42 166.76 o 18 6 0 1427.86 1388.96 205.32 o 20 6 0 17.70 75.34 186.48 o 22 6 0 2372.60 2361.05 273.31 o 24 6 0 133.96 -15.71 259.05 o 26 6 0 11.88 288.01 275.72 o 1 7 0 2149.18 2172.40 147.80 o 3 7 0 43608.46 44850.50 943.15 o 5 7 0 58069.59 58604.02 2462.77 o 7 7 0 12208.20 12341.92 338.64 o 9 7 0 26235.37 25980.93 504.46 o 11 7 0 11149.21 11217.69 356.73 o 13 7 0 5815.19 5398.08 274.85 o 15 7 0 1950.35 1923.31 195.86 o 17 7 0 48031.46 51626.95 1514.16 o 19 7 0 3764.63 3950.07 293.99 o 21 7 0 2592.95 2545.30 273.90 o 23 7 0 4016.25 4019.71 353.59 o 25 7 0 6068.42 6611.76 465.69 o 0 8 0 444.68 491.75 177.05 o 2 8 0 13146.56 12533.16 354.76 o 4 8 0 1109.76 1133.08 139.81 o 6 8 0 31255.75 33193.68 1802.04 o 8 8 0 1388.33 1210.34 180.89 o 10 8 0 1458.00 1530.96 173.43 o 12 8 0 16.07 14.63 176.76 o 14 8 0 3733.40 3442.36 304.97 o 16 8 0 4907.54 4923.08 312.93 o 18 8 0 3316.27 3326.35 281.01 o 20 8 0 2858.12 2525.29 287.27 o 22 8 0 151.97 278.47 246.91 o 24 8 0 5.22 47.69 279.37 o 1 9 0 184.07 164.59 146.50 o 3 9 0 9306.44 9139.54 338.22 o 5 9 0 52915.36 56930.17 1985.26 o 7 9 0 6576.28 6010.32 299.53 o 9 9 0 30025.20 29681.56 731.69 o 11 9 0 1129.94 1076.42 201.71 o 13 9 0 5566.92 5233.79 317.67 o 15 9 0 1.61 322.06 182.25 o 17 9 0 17430.37 18115.90 620.56 o 19 9 0 1400.89 1108.74 289.81 o 21 9 0 1270.85 949.64 288.64 o 23 9 0 2295.88 2099.67 352.80 o 0 10 0 22044.09 21859.94 788.88 o 2 10 0 8558.88 8066.95 355.41 o 4 10 0 2772.53 2499.21 219.71 o 6 10 0 23562.02 24178.14 1231.98 o 8 10 0 4666.00 4541.79 416.51 o 10 10 0 1561.54 1166.34 218.32 o 12 10 0 2397.83 2066.37 254.04 o 14 10 0 19541.47 20237.87 650.28 o 16 10 0 1787.86 1411.05 267.67 o 18 10 0 7591.67 8046.01 481.41 o 20 10 0 2695.76 2852.05 347.41 o 1 11 0 617.32 349.95 207.81 o 3 11 0 5827.19 5473.07 328.58 o 5 11 0 14037.80 14144.33 515.87 o 7 11 0 1683.48 1868.70 242.00 o 9 11 0 1249.82 982.47 231.58 o 11 11 0 360.22 23.45 274.12 o 13 11 0 3801.81 3492.43 331.31 o 15 11 0 292.71 121.43 257.85 o 17 11 0 9229.52 9261.36 533.32 o 19 11 0 1.70 -123.69 293.60 o 0 12 0 21730.38 22730.46 969.73 o 2 12 0 6177.33 6058.65 379.97 o 4 12 0 4.89 -105.27 214.10 o 6 12 0 8469.94 9373.92 472.27 o 8 12 0 8374.46 8401.42 467.79 o 10 12 0 24.41 -20.26 251.89 o 12 12 0 5154.53 4919.89 388.47 o 14 12 0 5593.76 5924.36 447.71 o 16 12 0 114.95 373.17 292.24 o 1 13 0 393.36 321.84 243.25 o 3 13 0 125.35 282.94 253.91 o 5 13 0 298.90 318.79 284.59 o 7 13 0 1799.43 1701.59 312.60 o 9 13 0 15.26 140.16 262.69 o 11 13 0 46.68 67.34 283.36 o 0 14 0 6663.06 6690.79 696.80 o 2 14 0 5783.44 5413.13 445.29 o 4 14 0 88.02 16.33 289.87 o -29 1 1 2.29 -64.55 360.27 o -27 1 1 18603.79 19901.97 961.66 o -25 1 1 3232.95 3615.00 420.55 o -23 1 1 2500.11 1895.79 301.41 o -21 1 1 2032.79 1897.21 287.17 o -19 1 1 27618.39 28232.70 799.33 o -17 1 1 12164.83 11874.06 479.88 o -15 1 1 32063.63 31407.70 696.32 o -13 1 1 42552.83 41680.26 726.70 o -11 1 1 10553.05 10671.75 337.96 o -9 1 1 27435.55 26608.90 462.79 o -7 1 1 135690.97 133058.25 891.88 o -5 1 1 170636.25 160518.20 834.45 o -3 1 1 11431.30 11771.54 194.61 o 3 1 1 153788.11 139592.86 691.58 o 5 1 1 6520.46 6434.00 193.19 o 7 1 1 227290.73 209703.30 1170.98 o 9 1 1 42.88 110.60 127.68 o 11 1 1 5130.08 5922.32 269.13 o 13 1 1 484.52 425.29 165.18 o 15 1 1 94141.89 97832.40 1258.80 o 17 1 1 13512.19 12914.99 517.38 o 19 1 1 29143.71 30812.47 858.18 o 21 1 1 2186.89 2455.41 321.34 o 23 1 1 194.79 270.56 307.58 o 25 1 1 3450.68 3099.52 421.02 o 27 1 1 4347.96 4227.31 514.53 o 29 1 1 6326.71 6600.60 693.48 o -30 2 1 2309.77 1998.31 524.50 o -28 2 1 2.16 224.04 376.88 o -26 2 1 790.98 886.19 352.20 o -24 2 1 940.73 656.93 328.94 o -22 2 1 3085.39 2716.47 326.57 o -20 2 1 8.82 -1.42 249.67 o -18 2 1 1330.67 889.51 234.96 o -16 2 1 12522.52 12389.07 473.71 o -14 2 1 7578.21 7622.07 349.35 o -12 2 1 14716.86 13813.52 412.48 o -10 2 1 7991.18 8022.68 287.17 o -8 2 1 18220.09 18009.50 378.78 o -6 2 1 1460.99 1513.21 121.51 o -4 2 1 20313.57 21078.17 326.57 o -2 2 1 102034.73 95090.29 613.26 o 0 2 1 661.87 678.29 72.15 o 2 2 1 28639.63 28042.36 348.40 o 4 2 1 8507.76 8449.40 221.19 o 6 2 1 46185.31 47161.14 566.74 o 8 2 1 9095.48 8186.44 271.98 o 10 2 1 56063.47 54793.18 757.08 o 12 2 1 12124.53 11414.59 393.49 o 14 2 1 1432.64 1495.18 194.14 o 16 2 1 6641.54 6299.20 362.16 o 18 2 1 10.51 211.22 231.63 o 20 2 1 2459.84 2226.15 292.86 o 22 2 1 177.36 131.01 291.92 o 24 2 1 8346.72 9028.96 615.16 o 26 2 1 1691.95 1152.47 432.41 o 28 2 1 612.11 528.77 440.48 o -29 3 1 286.42 -228.31 472.76 o -27 3 1 8507.77 8656.35 676.39 o -25 3 1 20.05 104.42 299.98 o -23 3 1 1651.73 1643.27 327.51 o -21 3 1 2419.03 1851.17 290.97 o -19 3 1 26115.85 26858.09 811.67 o -17 3 1 9016.22 9335.11 453.77 o -15 3 1 107361.43 111543.38 1364.17 o -13 3 1 26123.61 25714.64 608.99 o -11 3 1 7267.86 7023.05 299.51 o -9 3 1 21725.66 20213.82 457.10 o -7 3 1 29916.27 30198.74 503.61 o -5 3 1 260556.83 228097.73 1245.50 o -3 3 1 4629.21 4766.52 181.79 o -1 3 1 94085.56 91762.45 714.84 o 1 3 1 2113.66 2374.72 135.28 o 3 3 1 74035.95 71141.86 670.69 o 5 3 1 6377.90 6412.64 229.73 o 7 3 1 135810.75 133606.00 1076.53 o 9 3 1 3999.99 3708.51 216.44 o 11 3 1 4.52 -64.08 146.67 o 13 3 1 789.97 659.30 185.59 o 15 3 1 53174.45 52860.38 970.20 o 17 3 1 10235.12 10578.25 497.92 o 19 3 1 11127.82 11206.22 555.83 o 21 3 1 2209.98 2148.31 307.10 o 23 3 1 4103.38 4567.17 459.47 o 25 3 1 3606.65 3021.20 440.96 o 27 3 1 7444.95 7763.99 674.49 o 29 3 1 2103.45 2210.96 554.88 o -28 4 1 655.55 733.35 414.38 o -26 4 1 623.09 469.91 378.78 o -24 4 1 15686.87 16905.45 826.38 o -22 4 1 18163.29 18290.03 788.41 o -20 4 1 2142.41 1679.34 271.03 o -18 4 1 17032.92 17645.91 655.50 o -16 4 1 25886.99 25446.46 729.08 o -14 4 1 55502.61 56353.39 987.29 o -12 4 1 3527.82 3612.63 252.99 o -10 4 1 86700.97 87154.47 1032.86 o -8 4 1 15647.98 15986.98 419.12 o -6 4 1 13364.36 15328.63 384.00 o -4 4 1 2014.00 1586.31 135.28 o -2 4 1 114222.21 112102.05 926.06 o 0 4 1 9524.64 9197.94 271.98 o 2 4 1 55638.04 57077.71 670.22 o 4 4 1 108182.30 109134.49 964.51 o 6 4 1 19393.82 19685.52 443.81 o 8 4 1 2363.20 2431.20 191.29 o 10 4 1 38522.81 38638.17 718.63 o 12 4 1 52860.63 52882.68 909.45 o 14 4 1 849.70 858.66 223.09 o 16 4 1 260.78 138.13 243.97 o 18 4 1 16875.36 17584.21 676.86 o 20 4 1 15191.92 15464.38 692.05 o 22 4 1 4139.15 4317.97 441.91 o 24 4 1 5584.70 5046.57 506.94 o 26 4 1 478.87 769.42 402.99 o 28 4 1 494.51 77.84 503.61 o -27 5 1 5751.35 5769.00 621.80 o -25 5 1 264.30 271.03 346.03 o -23 5 1 2349.64 1865.41 393.02 o -21 5 1 598.91 898.53 280.05 o -19 5 1 3747.44 3670.06 358.37 o -17 5 1 8187.28 7520.02 453.77 o -15 5 1 3874.17 3749.33 307.58 o -13 5 1 4708.96 4167.50 300.93 o -11 5 1 4231.09 4091.08 274.35 o -9 5 1 362.49 392.07 141.92 o -7 5 1 18.30 17.09 138.13 o -5 5 1 68492.40 66984.32 852.49 o -3 5 1 8391.86 7859.87 292.86 o -1 5 1 39818.34 40149.96 631.30 o 1 5 1 24663.90 25679.99 509.78 o 3 5 1 23384.63 22130.96 484.63 o 5 5 1 2884.35 3053.48 201.26 o 7 5 1 67538.55 66532.45 917.52 o 9 5 1 215.05 230.21 150.47 o 11 5 1 5189.73 4697.70 298.09 o 13 5 1 830.91 863.88 197.46 o 15 5 1 14990.97 14953.17 585.73 o 17 5 1 10039.40 9628.93 518.80 o 19 5 1 6753.81 6808.51 477.51 o 21 5 1 0.63 372.61 304.73 o 23 5 1 36.55 -381.15 381.15 o 25 5 1 5325.39 5093.09 571.96 o 27 5 1 1231.46 1279.68 474.18 o -28 6 1 546.02 -201.26 455.67 o -26 6 1 412.36 696.80 356.94 o -24 6 1 11796.28 12564.22 786.98 o -22 6 1 22553.30 23259.71 965.46 o -20 6 1 531.62 561.52 272.45 o -18 6 1 12773.24 12875.12 630.35 o -16 6 1 4930.39 4519.70 367.39 o -14 6 1 27617.79 27124.38 781.76 o -12 6 1 16.29 -204.58 204.58 o -10 6 1 121876.21 121367.40 1436.79 o -8 6 1 20656.45 20272.68 565.79 o -6 6 1 11784.22 11203.84 408.68 o -4 6 1 3871.32 3647.28 235.43 o -2 6 1 100693.92 99038.02 1112.13 o 0 6 1 44402.92 42362.34 733.35 o 2 6 1 43068.81 41925.19 730.50 o 4 6 1 59501.46 57887.49 884.29 o 6 6 1 13100.24 12317.39 428.62 o 8 6 1 1136.56 860.08 197.46 o 10 6 1 35806.79 35298.00 801.22 o 12 6 1 48286.62 48802.99 995.83 o 14 6 1 969.72 967.83 237.33 o 16 6 1 5502.65 5505.09 417.23 o 18 6 1 11956.04 12622.13 647.91 o 20 6 1 10858.84 10526.98 636.99 o 22 6 1 789.62 1000.11 342.23 o 24 6 1 9230.21 9387.33 717.68 o 26 6 1 1093.95 826.38 447.13 o -25 7 1 141.13 -271.03 431.46 o -23 7 1 914.38 980.65 380.68 o -21 7 1 801.12 819.26 333.21 o -19 7 1 3374.44 3501.56 406.31 o -17 7 1 129.75 316.12 246.35 o -15 7 1 1053.10 756.13 262.49 o -13 7 1 23.88 128.63 214.07 o -11 7 1 940.72 874.32 223.09 o -9 7 1 9874.75 8921.69 428.62 o -7 7 1 3125.23 2570.28 246.82 o -5 7 1 9.01 138.60 163.76 o -3 7 1 9941.04 9421.98 399.66 o -1 7 1 15506.96 14942.73 487.47 o 1 7 1 6904.76 6810.40 342.23 o 3 7 1 8165.02 8577.08 382.57 o 5 7 1 428.98 468.01 180.37 o 7 7 1 6240.12 6005.38 354.10 o 9 7 1 11885.61 11573.13 499.34 o 11 7 1 225.53 259.64 212.65 o 13 7 1 19170.97 19759.57 708.19 o 15 7 1 2647.72 2297.35 299.04 o 17 7 1 1278.91 1415.43 308.05 o 19 7 1 2412.83 2072.83 339.38 o 21 7 1 1521.79 1585.36 387.32 o 23 7 1 1050.25 967.83 410.58 o 25 7 1 1980.50 1464.32 505.51 o -24 8 1 2025.47 1837.40 469.44 o -22 8 1 5986.17 5195.14 558.67 o -20 8 1 1158.99 991.56 336.06 o -18 8 1 7830.37 8404.78 587.15 o -16 8 1 8350.66 8344.50 549.65 o -14 8 1 16727.40 15555.04 689.20 o -12 8 1 3693.45 3753.60 349.82 o -10 8 1 31716.74 33404.59 904.70 o -8 8 1 4062.28 4296.61 337.48 o -6 8 1 16.93 -30.38 178.95 o -4 8 1 3990.31 3525.29 292.39 o -2 8 1 44871.91 43167.84 918.46 o 0 8 1 558.09 517.85 184.64 o 2 8 1 62972.99 60200.50 1084.60 o 4 8 1 17149.40 17850.49 600.44 o 6 8 1 7275.99 6773.38 396.81 o 8 8 1 13658.18 13772.22 566.74 o 10 8 1 47148.94 46912.43 1082.22 o 12 8 1 58273.67 58315.63 1268.29 o 14 8 1 4817.47 4157.54 390.17 o 16 8 1 2296.16 2200.99 320.87 o 18 8 1 108.06 -333.69 333.69 o 20 8 1 14267.90 14000.53 817.84 o 22 8 1 112.51 -158.54 393.49 o 24 8 1 13058.99 14578.67 955.01 o -23 9 1 249.10 -126.73 428.14 o -21 9 1 2102.47 1928.06 452.82 o -19 9 1 669.17 620.38 333.69 o -17 9 1 1.29 154.74 291.92 o -15 9 1 137.64 473.71 280.05 o -13 9 1 5354.49 5295.29 452.35 o -11 9 1 17900.21 16618.75 711.04 o -9 9 1 18.14 146.19 225.46 o -7 9 1 15466.39 15235.60 640.79 o -5 9 1 85.57 -69.30 226.41 o -3 9 1 313.89 293.81 228.31 o -1 9 1 286.32 186.54 215.97 o 1 9 1 12121.53 12412.80 545.86 o 3 9 1 209.93 136.23 224.99 o 5 9 1 8390.98 8690.05 478.93 o 7 9 1 3868.39 3599.81 333.69 o 9 9 1 6000.48 5530.25 422.92 o 11 9 1 20.49 189.39 240.18 o 13 9 1 10771.85 10640.90 617.53 o 15 9 1 5075.25 4776.97 470.86 o 17 9 1 43.36 184.64 289.54 o 19 9 1 51.19 109.65 329.89 o 21 9 1 1760.37 1695.01 433.36 o 23 9 1 879.10 619.90 493.17 o -20 10 1 402.29 38.45 393.49 o -18 10 1 5888.02 6341.92 607.56 o -16 10 1 1355.80 964.03 350.30 o -14 10 1 3974.31 3697.59 433.84 o -12 10 1 451.72 286.69 344.60 o -10 10 1 15849.19 16787.26 763.25 o -8 10 1 685.15 721.48 275.78 o -6 10 1 752.32 379.25 269.13 o -4 10 1 20.37 20.41 248.72 o -2 10 1 25179.57 25388.07 853.91 o 0 10 1 6464.79 6076.58 442.86 o 2 10 1 22107.84 21628.30 792.68 o 4 10 1 3053.44 2505.25 312.80 o 6 10 1 590.65 356.94 269.13 o 8 10 1 2881.01 2820.42 347.45 o 10 10 1 8419.57 8054.01 555.83 o 12 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