# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_qa0132 _shelx_title ' Bis(N-ethyl-N-isopropyl-dithiocarbamato)lead(II) in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 391.52 _exptl_crystal_F_000 1024.00 _reflns_d_resolution_high 0.8416 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 22.4780 _cell_length_b 9.7177 _cell_length_c 8.7337 _cell_angle_alpha 90.000 _cell_angle_beta 102.622 _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 2 0 0 134751.02 63438.22 3371.35 o 4 0 0 19831.64 18265.96 604.74 o 6 0 0 59347.03 54314.50 2089.22 o 8 0 0 153288.13 135314.64 5213.52 o 10 0 0 81123.72 84740.49 1649.42 o 12 0 0 9384.22 9990.99 211.71 o 14 0 0 13217.05 14252.96 300.04 o 16 0 0 11529.27 13119.28 448.97 o 18 0 0 2915.88 3479.25 138.01 o 20 0 0 618.34 609.65 248.20 o 22 0 0 823.37 691.29 160.21 o 24 0 0 167.67 48.43 273.34 o 26 0 0 13.09 32.35 292.79 o 1 1 0 95987.64 82130.51 873.15 o 3 1 0 71164.88 64884.52 773.98 o 5 1 0 82549.78 74717.44 2874.81 o 7 1 0 63185.82 60543.81 3413.49 o 9 1 0 50052.81 47894.52 412.37 o 11 1 0 12831.40 12085.84 238.73 o 13 1 0 11185.50 11455.85 233.61 o 15 1 0 8906.51 9333.42 246.34 o 17 1 0 6606.41 7131.04 154.18 o 19 1 0 1424.80 1587.88 180.42 o 21 1 0 321.40 -107.68 251.19 o 23 1 0 459.22 91.40 169.81 o 25 1 0 282.97 283.18 287.99 o 0 2 0 2474.73 2620.16 78.24 o 2 2 0 33456.38 32642.52 272.28 o 4 2 0 59946.95 55539.57 1143.99 o 6 2 0 11688.66 11981.21 239.89 o 8 2 0 4863.45 5310.77 117.60 o 10 2 0 8249.05 7741.65 314.12 o 12 2 0 15734.72 15180.97 285.96 o 14 2 0 4133.41 4029.07 108.08 o 16 2 0 1022.79 617.82 206.36 o 18 2 0 3477.07 3215.35 133.90 o 20 2 0 1333.56 1187.55 124.08 o 22 2 0 347.46 263.70 226.13 o 24 2 0 279.68 25.64 284.17 o 1 3 0 4992.15 5261.84 102.75 o 3 3 0 28062.04 29257.48 483.79 o 5 3 0 36855.93 36708.98 503.28 o 7 3 0 9604.34 10098.34 435.21 o 9 3 0 2779.74 2854.65 60.78 o 11 3 0 9342.52 9594.77 329.17 o 13 3 0 4701.61 4466.54 165.37 o 15 3 0 2187.51 2016.23 141.73 o 17 3 0 612.01 311.63 107.55 o 19 3 0 1565.38 1302.79 119.40 o 21 3 0 875.26 707.49 129.02 o 23 3 0 63.47 212.30 173.74 o 25 3 0 20.62 -219.35 300.68 o 0 4 0 40295.12 41323.25 364.56 o 2 4 0 32841.94 33403.48 439.66 o 4 4 0 15857.11 15911.63 463.44 o 6 4 0 22572.02 22889.44 229.77 o 8 4 0 6828.85 6895.37 138.30 o 10 4 0 8751.15 8617.32 183.29 o 12 4 0 7243.54 6935.00 139.67 o 14 4 0 4229.45 3805.60 99.46 o 16 4 0 1042.43 1018.41 115.65 o 18 4 0 44.28 154.99 103.10 o 20 4 0 701.63 390.35 123.02 o 22 4 0 268.66 -264.02 367.43 o 24 4 0 5.12 210.31 178.29 o 1 5 0 3855.28 3748.84 87.56 o 3 5 0 14010.51 14432.30 244.05 o 5 5 0 7980.67 8338.16 165.77 o 7 5 0 5648.38 5541.06 333.04 o 9 5 0 1070.39 1063.33 110.34 o 11 5 0 2236.98 2243.33 78.01 o 13 5 0 2227.29 2092.67 91.93 o 15 5 0 750.08 548.22 93.92 o 17 5 0 31.87 -13.67 202.80 o 19 5 0 3.55 255.23 223.92 o 21 5 0 39.29 122.73 164.74 o 23 5 0 51.24 130.10 203.78 o 0 6 0 342.40 378.32 72.22 o 2 6 0 357.12 266.97 57.32 o 4 6 0 2203.13 2208.72 70.94 o 6 6 0 2017.07 1938.78 66.15 o 8 6 0 8.30 123.21 99.45 o 10 6 0 99.36 125.95 88.66 o 12 6 0 126.50 267.52 78.85 o 14 6 0 315.54 365.38 116.94 o 16 6 0 14.61 -196.86 196.86 o 18 6 0 52.38 196.06 129.87 o 20 6 0 10.73 -171.32 257.16 o 22 6 0 0.51 -17.49 173.05 o 1 7 0 3907.92 3810.12 114.21 o 3 7 0 12175.38 12194.93 411.85 o 5 7 0 7217.10 7418.80 262.82 o 7 7 0 1618.88 1677.33 79.11 o 9 7 0 907.13 925.32 80.22 o 11 7 0 4215.27 4502.48 104.12 o 13 7 0 2897.83 3032.44 103.65 o 15 7 0 137.42 58.25 146.17 o 17 7 0 35.31 52.47 221.81 o 19 7 0 159.30 222.83 160.00 o 0 8 0 2094.01 2085.64 113.78 o 2 8 0 5165.76 5226.14 114.57 o 4 8 0 4652.67 4694.53 99.18 o 6 8 0 2523.01 2310.98 156.06 o 8 8 0 1381.62 1470.75 111.92 o 10 8 0 1856.56 2000.95 94.23 o 12 8 0 2416.72 2532.45 102.94 o 14 8 0 608.97 649.66 97.90 o 16 8 0 113.62 -191.20 242.59 o 18 8 0 220.56 400.83 164.30 o 1 9 0 3169.89 3311.19 94.09 o 3 9 0 2014.68 1737.62 88.76 o 5 9 0 2972.76 2777.56 166.23 o 7 9 0 3649.25 3786.73 209.51 o 9 9 0 1384.66 1351.90 96.37 o 11 9 0 427.15 549.85 93.12 o 13 9 0 580.45 629.94 106.58 o 15 9 0 1499.95 1679.58 125.28 o 0 10 0 8082.21 7616.86 220.97 o 2 10 0 5101.98 4864.14 154.91 o 4 10 0 3645.08 3525.50 251.07 o 6 10 0 5034.07 5117.15 119.35 o 8 10 0 4935.00 4838.01 131.83 o 10 10 0 1991.84 1992.93 118.96 o 12 10 0 670.16 747.09 118.55 o 1 11 0 8249.94 7611.23 171.24 o 3 11 0 6560.74 6395.65 144.19 o 5 11 0 4556.19 4340.94 135.56 o 7 11 0 4330.87 4220.27 136.49 o -25 1 1 833.45 821.13 213.24 o -23 1 1 374.22 421.31 185.43 o -21 1 1 48.22 -365.14 365.14 o -19 1 1 2340.87 3014.24 192.31 o -17 1 1 5892.02 6206.18 196.61 o -15 1 1 2515.58 2513.54 160.50 o -13 1 1 4709.11 5036.25 155.91 o -11 1 1 16785.98 16265.50 427.04 o -9 1 1 4819.77 4459.31 118.66 o -7 1 1 11185.78 11507.83 269.70 o -5 1 1 7005.68 7396.46 181.71 o -3 1 1 49056.04 48339.09 275.43 o -1 1 1 13228.10 14786.90 135.56 o 1 1 1 2727.09 2963.23 86.27 o 3 1 1 4414.83 4382.50 120.09 o 5 1 1 171.27 -22.07 157.35 o 7 1 1 10251.45 10135.27 302.66 o 9 1 1 77.03 160.21 218.68 o 11 1 1 2193.55 2076.47 132.70 o 13 1 1 224.81 247.34 136.42 o 15 1 1 20.03 115.22 325.30 o 17 1 1 194.98 24.93 355.39 o 19 1 1 405.73 492.10 170.24 o 21 1 1 366.15 469.75 177.70 o 23 1 1 16.05 -161.93 402.68 o 25 1 1 68.46 79.10 210.37 o -26 2 1 154.22 -415.01 421.89 o -24 2 1 303.90 33.25 396.95 o -22 2 1 31.44 -106.62 373.16 o -20 2 1 890.75 125.82 375.45 o -18 2 1 2791.49 2677.19 182.28 o -16 2 1 4053.74 3487.14 164.51 o -14 2 1 811.91 993.09 125.25 o -12 2 1 4260.92 4452.72 134.99 o -10 2 1 29071.11 30564.89 439.94 o -8 2 1 19076.26 18847.26 306.10 o -6 2 1 4356.43 4322.89 139.00 o -4 2 1 1398.62 1518.44 51.59 o -2 2 1 83457.19 82209.70 378.32 o 0 2 1 52294.99 52839.96 303.80 o 2 2 1 9935.70 9765.26 163.08 o 4 2 1 623.74 816.54 55.32 o 6 2 1 20766.11 22288.83 312.97 o 8 2 1 21155.51 21396.34 364.85 o 10 2 1 3971.15 4044.88 145.60 o 12 2 1 267.98 -77.96 263.68 o 14 2 1 644.20 208.65 308.68 o 16 2 1 2400.62 2294.00 179.42 o 18 2 1 123.35 246.48 368.86 o 20 2 1 58.72 62.19 174.26 o 22 2 1 17.11 48.44 399.24 o 24 2 1 47.09 -208.08 429.05 o -25 3 1 5.95 -420.74 420.74 o -23 3 1 22.45 -382.05 402.97 o -21 3 1 48.99 -222.69 340.49 o -19 3 1 148.69 -38.69 308.68 o -17 3 1 371.82 255.08 312.97 o -15 3 1 2156.76 2133.50 135.56 o -13 3 1 175.74 128.40 217.82 o -11 3 1 2738.70 2895.87 98.02 o -9 3 1 15497.92 15894.92 304.66 o -7 3 1 19200.52 19751.79 287.47 o -5 3 1 8180.58 8336.24 181.42 o -3 3 1 10639.97 10996.53 192.60 o -1 3 1 49153.69 51037.78 357.69 o 1 3 1 55970.43 56346.88 381.76 o 3 3 1 19772.22 20344.49 260.24 o 5 3 1 27478.40 27491.89 326.45 o 7 3 1 40750.92 41966.10 447.97 o 9 3 1 17975.96 17819.77 355.11 o 11 3 1 14681.29 15001.00 402.97 o 13 3 1 6538.46 6460.69 204.06 o 15 3 1 10719.94 9887.36 280.30 o 17 3 1 5707.10 5207.36 206.36 o 19 3 1 1280.50 1093.40 183.14 o 21 3 1 943.88 642.00 196.90 o 23 3 1 577.68 961.85 211.80 o -24 4 1 8.31 250.49 382.91 o -22 4 1 209.77 219.83 348.80 o -20 4 1 625.82 556.30 158.78 o -18 4 1 435.22 -195.18 308.39 o -16 4 1 635.64 488.66 128.97 o -14 4 1 3421.54 3682.32 129.83 o -12 4 1 9897.79 10830.87 284.03 o -10 4 1 6701.19 7331.97 217.53 o -8 4 1 12971.12 12937.43 282.59 o -6 4 1 32436.88 32989.87 373.74 o -4 4 1 36492.49 36585.35 366.00 o -2 4 1 24126.95 25100.73 296.64 o 0 4 1 23110.77 24387.08 293.20 o 2 4 1 64815.29 64055.17 470.61 o 4 4 1 60529.19 62066.12 492.10 o 6 4 1 21170.76 21801.60 337.05 o 8 4 1 16974.53 17564.69 338.77 o 10 4 1 19103.60 19307.84 405.55 o 12 4 1 18982.41 18883.66 454.84 o 14 4 1 8267.19 7934.71 237.60 o 16 4 1 3700.10 3214.29 173.97 o 18 4 1 2770.84 2384.57 184.00 o 20 4 1 1397.38 1257.92 180.85 o 22 4 1 655.53 277.72 426.76 o -23 5 1 590.81 395.80 412.43 o -21 5 1 1841.59 1827.12 186.01 o -19 5 1 2404.66 2260.75 170.24 o -17 5 1 3267.30 3390.27 158.49 o -15 5 1 5341.50 5354.39 160.79 o -13 5 1 22783.29 23971.79 474.91 o -11 5 1 18879.33 19334.49 400.10 o -9 5 1 11587.41 11725.65 300.65 o -7 5 1 29311.40 29137.59 404.98 o -5 5 1 64447.54 63391.39 539.97 o -3 5 1 55894.83 55197.30 488.66 o -1 5 1 19796.67 19171.13 304.66 o 1 5 1 24616.97 24307.69 336.19 o 3 5 1 59859.39 58847.53 521.62 o 5 5 1 33354.83 33079.86 425.32 o 7 5 1 8578.21 9187.75 241.04 o 9 5 1 11350.01 11415.55 329.02 o 11 5 1 10277.26 11061.30 302.94 o 13 5 1 6667.41 7023.87 204.64 o 15 5 1 402.14 248.49 132.41 o 17 5 1 588.62 619.93 150.76 o 19 5 1 1224.84 1005.13 176.84 o 21 5 1 277.72 119.80 388.93 o -22 6 1 1601.85 1475.74 207.79 o -20 6 1 1468.43 1273.68 180.56 o -18 6 1 1826.89 2034.33 155.91 o -16 6 1 5094.91 5165.51 176.26 o -14 6 1 12729.47 12189.10 362.84 o -12 6 1 14630.14 14372.47 403.83 o -10 6 1 15584.09 15135.13 389.79 o -8 6 1 20776.34 20477.76 391.22 o -6 6 1 27325.08 27479.00 422.74 o -4 6 1 39173.00 39962.72 476.63 o -2 6 1 31165.31 31331.28 417.87 o 0 6 1 40108.57 38863.59 464.59 o 2 6 1 26111.52 25749.61 396.38 o 4 6 1 21822.38 22589.48 387.49 o 6 6 1 13689.35 13739.64 329.60 o 8 6 1 10640.83 10826.28 281.73 o 10 6 1 10556.97 10273.42 310.40 o 12 6 1 5082.34 5048.29 156.49 o 14 6 1 1164.90 1238.14 136.71 o 16 6 1 279.99 80.82 302.08 o 18 6 1 679.78 533.09 164.80 o 20 6 1 493.95 256.51 195.18 o -21 7 1 90.44 203.78 370.58 o -19 7 1 75.03 -93.72 332.75 o -17 7 1 1347.63 1102.86 154.19 o -15 7 1 4981.71 4749.07 166.52 o -13 7 1 2928.74 2807.03 140.44 o -11 7 1 1886.00 1888.45 123.53 o -9 7 1 8541.04 8623.71 255.65 o -7 7 1 15567.07 15945.08 385.77 o -5 7 1 19665.76 19534.25 399.82 o -3 7 1 14835.93 14738.75 344.21 o -1 7 1 18212.94 17863.63 368.86 o 1 7 1 21197.97 20844.62 403.54 o 3 7 1 16236.90 16127.93 382.05 o 5 7 1 22008.23 22402.04 431.63 o 7 7 1 16098.13 16972.28 408.99 o 9 7 1 8537.15 9038.43 275.43 o 11 7 1 5106.12 4740.76 153.62 o 13 7 1 5065.86 5186.72 167.38 o 15 7 1 4577.87 4721.56 181.42 o 17 7 1 1615.28 1296.61 182.00 o 19 7 1 414.12 262.25 191.17 o -18 8 1 524.41 398.67 173.11 o -16 8 1 257.67 369.72 155.34 o -14 8 1 148.12 116.08 263.10 o -12 8 1 1081.57 817.40 130.12 o -10 8 1 4984.44 4537.56 151.61 o -8 8 1 6460.66 6868.82 202.92 o -6 8 1 3777.83 3773.75 136.71 o -4 8 1 4345.24 4655.64 147.89 o -2 8 1 12301.15 12504.65 364.85 o 0 8 1 15110.19 15319.13 392.36 o 2 8 1 12058.39 10811.09 313.55 o 4 8 1 9394.59 9565.50 297.78 o 6 8 1 9891.08 9867.58 282.31 o 8 8 1 9482.83 9490.70 286.89 o 10 8 1 5818.10 5446.39 163.37 o 12 8 1 4319.40 4289.07 163.08 o 14 8 1 4472.30 4341.23 183.14 o 16 8 1 2180.69 1994.50 181.42 o 18 8 1 802.41 571.21 189.73 o -15 9 1 182.01 358.55 158.78 o -13 9 1 445.52 644.87 148.18 o -11 9 1 3012.69 2803.59 157.06 o -9 9 1 4253.31 4239.77 157.92 o -7 9 1 3207.39 3124.30 143.88 o -5 9 1 2406.32 2628.47 135.56 o -3 9 1 5627.79 5307.67 155.91 o -1 9 1 7052.13 7059.98 207.50 o 1 9 1 4410.20 4246.08 146.46 o 3 9 1 4003.36 4331.77 146.74 o 5 9 1 3846.74 4050.33 149.90 o 7 9 1 4410.97 4323.18 159.64 o 9 9 1 2197.28 2138.09 147.32 o 11 9 1 931.62 635.69 149.32 o 13 9 1 833.36 628.24 167.09 o 15 9 1 860.98 622.22 182.28 o -12 10 1 1248.07 1404.66 164.51 o -10 10 1 1641.42 1570.89 163.37 o -8 10 1 1296.37 1338.17 151.90 o -6 10 1 1596.91 1766.64 143.02 o -4 10 1 2007.10 1711.04 143.02 o -2 10 1 2475.79 2430.71 145.60 o 0 10 1 2062.90 2402.34 141.01 o 2 10 1 1108.44 1050.99 141.01 o 4 10 1 507.53 891.35 130.69 o 6 10 1 775.19 619.64 152.47 o 8 10 1 628.56 472.33 157.92 o 10 10 1 297.49 -12.04 312.69 o 12 10 1 36.35 -92.29 326.45 o -7 11 1 191.87 153.05 157.35 o -5 11 1 635.41 529.36 161.65 o -3 11 1 266.25 67.93 297.21 o -1 11 1 62.64 -294.92 294.92 o 1 11 1 125.39 56.46 312.11 o 3 11 1 158.36 287.75 308.96 o 5 11 1 103.34 -95.44 322.43 o -26 0 2 507.07 223.84 442.52 o -24 0 2 281.72 499.27 178.27 o -22 0 2 642.52 535.95 178.27 o -20 0 2 3732.95 3876.64 201.77 o -18 0 2 7464.05 8620.27 275.14 o -16 0 2 3490.33 3660.25 180.56 o -14 0 2 4144.24 5422.89 178.56 o -12 0 2 10852.29 12066.43 384.63 o -10 0 2 44941.45 45090.97 674.67 o -8 0 2 32116.03 29665.52 516.18 o -6 0 2 1138.34 1401.51 120.09 o -4 0 2 55124.42 48339.09 496.69 o -2 0 2 52619.31 48026.97 318.99 o 0 0 2 74811.95 66500.21 447.39 o 2 0 2 6352.60 6294.17 179.99 o 4 0 2 16351.38 13881.80 360.84 o 6 0 2 38779.68 36479.88 564.62 o 8 0 2 17782.21 17402.47 450.26 o 10 0 2 9575.82 10485.79 314.98 o 12 0 2 4415.09 4795.79 167.38 o 14 0 2 4901.39 5206.21 179.70 o 16 0 2 4492.30 4689.46 200.05 o 18 0 2 2284.85 1902.50 185.15 o 20 0 2 388.50 14.33 373.74 o 22 0 2 581.68 529.94 199.48 o 24 0 2 263.74 273.71 392.36 o -25 1 2 342.01 513.03 200.34 o -23 1 2 188.42 -123.24 374.31 o -21 1 2 640.04 497.55 173.97 o -19 1 2 2944.78 3160.99 196.04 o -17 1 2 7405.44 7540.34 237.02 o -15 1 2 5201.10 5059.47 180.28 o -13 1 2 10756.35 11320.68 325.59 o -11 1 2 18995.76 17840.41 443.09 o -9 1 2 35974.20 33412.33 505.29 o -7 1 2 34346.19 34285.62 425.32 o -5 1 2 60474.18 57727.18 434.50 o -3 1 2 86417.69 81160.15 406.98 o -1 1 2 54419.42 52509.22 311.25 o 1 1 2 35314.50 33564.51 298.93 o 3 1 2 37395.67 36249.16 389.50 o 5 1 2 81916.79 72745.95 646.30 o 7 1 2 43114.31 40560.30 571.21 o 9 1 2 17466.58 15570.20 435.64 o 11 1 2 6030.18 6322.83 180.56 o 13 1 2 10860.29 10967.01 311.54 o 15 1 2 8432.25 9038.43 256.80 o 17 1 2 2683.09 2737.09 189.45 o 19 1 2 652.04 405.55 171.39 o 21 1 2 445.15 340.20 176.55 o 23 1 2 536.39 366.57 407.84 o -26 2 2 7.13 -404.40 427.90 o -24 2 2 54.07 -433.06 433.06 o -22 2 2 650.25 580.67 183.14 o -20 2 2 672.46 782.44 175.69 o -18 2 2 1606.28 1482.33 177.98 o -16 2 2 3181.33 3122.29 163.65 o -14 2 2 9220.21 9453.72 309.25 o -12 2 2 29713.97 30020.62 519.90 o -10 2 2 29978.61 30871.84 454.27 o -8 2 2 41528.47 41577.46 441.37 o -6 2 2 65225.24 65815.51 468.60 o -4 2 2 54858.65 55753.90 385.77 o -2 2 2 115335.48 114204.18 509.30 o 0 2 2 125513.40 116849.27 523.34 o 2 2 2 95349.65 86753.27 497.55 o 4 2 2 65911.68 65571.32 502.42 o 6 2 2 41714.25 41944.61 477.20 o 8 2 2 44969.55 44028.81 569.20 o 10 2 2 27683.45 26603.98 522.20 o 12 2 2 15992.86 14416.89 429.05 o 14 2 2 10849.69 10343.06 308.10 o 16 2 2 2309.18 2269.07 184.57 o 18 2 2 1178.40 1211.20 177.98 o 20 2 2 1071.44 1093.40 180.85 o 22 2 2 449.85 82.83 396.66 o 24 2 2 97.69 253.36 208.08 o -25 3 2 4.26 -36.97 433.35 o -23 3 2 478.11 661.77 186.58 o -21 3 2 790.30 868.42 175.12 o -19 3 2 447.00 217.82 160.50 o -17 3 2 472.15 224.70 304.66 o -15 3 2 7552.13 7467.25 223.27 o -13 3 2 10754.75 10525.34 312.11 o -11 3 2 8290.48 8925.79 249.92 o -9 3 2 11580.38 12537.32 283.74 o -7 3 2 37165.08 36806.04 396.66 o -5 3 2 49758.54 50980.75 418.16 o -3 3 2 26513.97 28327.63 303.80 o -1 3 2 27784.85 29791.05 304.95 o 1 3 2 63087.22 68101.77 460.29 o 3 3 2 60483.89 59125.53 466.31 o 5 3 2 14688.08 16047.11 291.48 o 7 3 2 13337.27 13191.07 304.38 o 9 3 2 19936.01 20036.10 420.74 o 11 3 2 20334.19 19107.78 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