# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' 01src295 [NMe4] [Ph3PbI2L2] (Z=2, C2 cf CSSR 153511 YUHSOJ)' _shelx_refln_list_code 4 _shelx_F_calc_maximum 227.91 _exptl_crystal_F_000 564.00 _reflns_d_resolution_high 0.7709 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z+1/2' '-x+1/2, y+1/2, -z+1/2' _cell_length_a 10.3759 _cell_length_b 9.7074 _cell_length_c 10.8400 _cell_angle_alpha 90.000 _cell_angle_beta 92.432 _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 3 -11 0 3702.65 3733.43 338.47 o 2 -10 0 4664.31 5106.17 210.07 o 4 -10 0 6699.61 7224.63 392.78 o 1 -9 0 6386.48 7213.42 385.26 o 3 -9 0 5174.19 5729.35 325.93 o 5 -9 0 4383.49 4371.44 212.79 o 0 -8 0 11268.39 12600.67 594.21 o 2 -8 0 4002.59 4363.37 390.37 o 4 -8 0 9531.88 9666.09 470.55 o 6 -8 0 3391.24 3383.96 175.67 o 1 -7 0 9203.92 10029.16 791.33 o 3 -7 0 8009.14 8202.84 439.29 o 5 -7 0 5333.39 5583.12 244.54 o 7 -7 0 2151.32 1917.02 112.73 o 0 -6 0 10908.22 11631.02 507.73 o 2 -6 0 5082.29 5018.25 319.04 o 4 -6 0 19015.51 18145.20 1654.45 o 6 -6 0 5296.53 5160.89 229.01 o 1 -5 0 9035.96 9530.46 371.05 o 3 -5 0 12724.92 12758.66 482.74 o 5 -5 0 14347.47 10956.60 471.04 o 7 -5 0 11179.56 11150.37 492.76 o 0 -4 0 38705.63 41942.78 1657.38 o 2 -4 0 13420.14 12014.82 455.16 o 4 -4 0 21660.00 22066.17 835.83 o 6 -4 0 7643.34 7647.76 326.63 o 8 -4 0 13660.68 14191.83 677.49 o 1 -3 0 14487.78 13043.39 1389.24 o 3 -3 0 12279.18 13074.43 610.51 o 5 -3 0 10844.26 11147.38 442.35 o 7 -3 0 7044.90 7129.37 287.50 o 9 -3 0 5802.46 6361.02 330.46 o 0 -2 0 21780.50 19608.54 731.10 o 4 -2 0 24823.05 23013.49 605.32 o 6 -2 0 5021.98 5405.57 211.95 o 8 -2 0 13326.68 13358.57 373.16 o 10 -2 0 3982.53 3801.39 219.82 o 3 -1 0 11943.75 11368.02 301.91 o 5 -1 0 19219.99 18758.58 486.31 o 7 -1 0 7830.67 8083.21 204.57 o 9 -1 0 10000.94 9861.77 294.40 o 11 -1 0 4794.11 4733.72 239.45 o 2 0 0 33133.07 30264.96 848.42 o 4 0 0 38895.64 36955.58 959.55 o 6 0 0 5929.50 6240.22 164.12 o 8 0 0 13442.51 13701.01 364.85 o 10 0 0 3969.50 4187.06 152.03 o 12 0 0 11016.68 10103.08 659.53 o 3 1 0 10919.50 10515.29 279.95 o 5 1 0 21853.63 21572.05 674.08 o 7 1 0 8635.43 8667.28 223.23 o 9 1 0 9920.47 9892.99 280.88 o 11 1 0 4004.97 3950.54 273.68 o 13 1 0 4779.94 4445.73 264.53 o 0 2 0 26770.18 28685.16 1168.51 o 2 2 0 1511.07 1432.84 82.11 o 4 2 0 25509.97 24525.43 702.51 o 6 2 0 3680.48 3610.76 106.30 o 8 2 0 12121.17 11982.42 314.87 o 10 2 0 3450.07 3453.50 130.51 o 12 2 0 7124.96 6464.29 526.10 o 1 3 0 14017.70 12960.35 1402.08 o 3 3 0 12120.20 11547.39 529.87 o 5 3 0 11554.46 11305.79 263.51 o 7 3 0 5870.53 5821.15 149.08 o 9 3 0 5898.32 6187.02 169.32 o 11 3 0 3542.70 3537.47 224.93 o 13 3 0 3486.37 3292.89 275.45 o 0 4 0 39762.43 37895.76 2627.24 o 2 4 0 12198.68 12736.17 491.65 o 4 4 0 22651.68 22250.12 1100.32 o 6 4 0 7738.42 7965.74 176.23 o 8 4 0 13498.47 13566.43 336.91 o 10 4 0 2588.07 2723.35 94.40 o 12 4 0 7238.40 7019.22 365.08 o 1 5 0 8951.91 8757.69 295.37 o 3 5 0 12001.20 11452.56 2277.25 o 5 5 0 15654.98 16522.30 763.41 o 7 5 0 12579.56 12624.32 302.18 o 9 5 0 8821.33 9108.74 264.85 o 11 5 0 3796.94 3840.25 179.20 o 0 6 0 12382.02 11695.57 522.50 o 2 6 0 4795.51 4430.17 610.02 o 4 6 0 18579.43 19154.36 702.14 o 6 6 0 4691.29 4706.64 125.50 o 8 6 0 12047.30 12528.98 363.49 o 10 6 0 2765.03 3016.67 157.60 o 1 7 0 8352.89 8240.83 361.03 o 3 7 0 7840.37 8100.78 185.53 o 5 7 0 5563.57 5314.96 1052.34 o 7 7 0 2398.15 2557.05 100.51 o 9 7 0 4652.30 5183.18 235.15 o 11 7 0 1506.58 1594.71 150.05 o 0 8 0 11290.52 11773.91 352.60 o 2 8 0 2973.56 3317.61 137.52 o 4 8 0 10083.07 10854.84 354.78 o 6 8 0 2574.59 2844.34 140.93 o 8 8 0 8334.77 9133.57 516.23 o 10 8 0 1368.75 1635.86 136.96 o 1 9 0 6782.17 6582.13 194.48 o 3 9 0 5014.65 5063.61 427.03 o 5 9 0 4248.72 4304.69 551.36 o 7 9 0 3285.25 3480.02 156.23 o 9 9 0 4324.48 5043.50 364.37 o 0 10 0 8687.39 8579.95 445.62 o 2 10 0 4023.44 3886.66 153.15 o 4 10 0 7214.02 7141.48 644.28 o 6 10 0 1816.13 2181.26 134.73 o 8 10 0 4943.04 5447.56 448.06 o 1 11 0 4587.28 5216.60 262.43 o 3 11 0 4420.79 4512.47 512.43 o 5 11 0 2528.56 2457.06 682.99 o 0 12 0 3258.70 2863.07 227.83 o 2 12 0 1389.01 1172.34 138.77 o 4 12 0 3116.58 2696.31 234.02 o 0 -11 1 3695.52 2338.00 185.91 o 2 -11 1 1708.39 1691.63 110.22 o -5 -10 1 4616.89 3979.43 210.84 o -3 -10 1 3292.60 3106.63 182.78 o -1 -10 1 7276.15 3880.63 265.50 o 1 -10 1 3972.87 4202.31 217.87 o 3 -10 1 5568.94 6141.83 360.82 o -4 -9 1 8040.67 7649.85 375.86 o -2 -9 1 5992.18 3401.16 250.66 o 0 -9 1 9471.94 10281.54 551.53 o 2 -9 1 5246.70 5917.90 307.48 o 4 -9 1 8176.71 8588.17 389.50 o -5 -8 1 7196.20 7488.38 326.84 o -3 -8 1 4903.16 4852.72 250.25 o -1 -8 1 7758.35 6893.47 363.05 o 1 -8 1 6246.54 7455.31 310.68 o 3 -8 1 12001.08 13786.04 784.09 o 5 -8 1 7697.27 7895.08 440.68 o -6 -7 1 1983.69 1997.17 101.31 o -4 -7 1 6305.89 5899.51 504.74 o -2 -7 1 6063.72 5541.06 837.98 o 0 -7 1 12317.69 12728.94 1337.01 o 2 -7 1 5305.45 6040.59 293.49 o 4 -7 1 10112.12 10318.38 509.89 o 6 -7 1 2900.88 2764.48 147.54 o -7 -6 1 5861.87 5834.90 273.78 o -5 -6 1 9658.33 8812.03 775.28 o -3 -6 1 6296.50 5970.49 322.24 o -1 -6 1 18288.13 17373.58 488.15 o 1 -6 1 6830.96 7515.95 301.08 o 3 -6 1 10584.57 9911.43 653.36 o 5 -6 1 6635.86 5746.96 284.64 o 7 -6 1 6199.39 6115.37 313.05 o -8 -5 1 10517.99 11839.00 508.36 o -6 -5 1 8330.79 8655.29 384.98 o -4 -5 1 17094.06 13828.79 554.11 o -2 -5 1 9707.12 8655.37 643.78 o 0 -5 1 20457.89 21766.65 1925.80 o 2 -5 1 5670.97 5752.04 216.82 o 4 -5 1 15594.18 16792.82 699.98 o 8 -5 1 9953.87 10019.25 558.01 o -9 -4 1 11872.65 12535.22 700.61 o -7 -4 1 6410.34 6465.04 278.79 o -5 -4 1 21727.76 22388.48 849.54 o -3 -4 1 10354.63 9060.82 616.70 o -1 -4 1 25746.77 24267.86 617.86 o 1 -4 1 9351.27 10702.38 387.07 o 3 -4 1 23642.93 23402.97 3554.80 o 7 -4 1 12482.12 12485.23 530.29 o 9 -4 1 9247.63 8974.96 485.17 o -8 -3 1 9230.26 9420.86 414.43 o -6 -3 1 6784.44 6750.45 245.79 o -4 -3 1 20135.63 19109.45 690.02 o -2 -3 1 7148.94 6123.00 448.46 o 0 -3 1 29159.85 28078.84 2075.56 o 4 -3 1 22500.49 23304.59 854.63 o 6 -3 1 4892.16 4891.32 126.78 o 8 -3 1 15855.50 15965.85 455.54 o 10 -3 1 3808.17 3828.34 189.53 o -13 -2 1 5445.95 4887.60 462.13 o -9 -2 1 11726.32 11318.60 559.26 o -7 -2 1 7012.05 7002.86 268.70 o -5 -2 1 25184.30 24445.46 947.44 o -1 -2 1 46759.27 37847.18 1103.54 o 1 -2 1 22261.09 16953.53 674.84 o 3 -2 1 18598.40 18342.88 488.60 o 5 -2 1 11342.62 11694.48 318.62 o 7 -2 1 13377.89 13826.33 372.73 o 9 -2 1 4824.05 5065.31 164.22 o 11 -2 1 5994.13 5715.56 294.18 o -12 -1 1 5522.96 5016.28 381.01 o -10 -1 1 4708.21 4546.21 298.08 o -8 -1 1 13215.61 12882.37 355.53 o -6 -1 1 7822.01 7547.50 201.55 o -4 -1 1 28160.75 26944.02 925.58 o -2 -1 1 4922.99 4192.42 233.15 o 2 -1 1 11838.85 11828.63 315.59 o 4 -1 1 27463.52 28954.26 1058.12 o 6 -1 1 9463.98 9983.76 330.88 o 8 -1 1 13130.28 13933.56 559.54 o 10 -1 1 1897.32 2129.46 86.20 o 12 -1 1 6384.80 6350.50 436.85 o -13 0 1 7938.50 7219.20 632.72 o -11 0 1 4315.87 4139.60 198.29 o -9 0 1 11258.93 11004.53 347.17 o -7 0 1 2995.33 2832.65 84.09 o -5 0 1 21757.76 20234.60 575.32 o -3 0 1 20870.88 18562.37 486.57 o 3 0 1 29439.25 30033.68 1001.72 o 5 0 1 11113.43 11924.50 322.03 o 7 0 1 15256.33 16075.07 1087.81 o 9 0 1 6328.29 6640.41 213.54 o 11 0 1 7557.98 7424.40 295.67 o 13 0 1 3703.49 3299.30 260.62 o -12 1 1 6040.47 5954.04 421.19 o -10 1 1 5180.96 5304.07 200.10 o -8 1 1 13314.65 13283.70 370.07 o -6 1 1 6716.02 6554.58 166.66 o -4 1 1 28382.90 25620.98 852.72 o -2 1 1 2817.89 2611.57 103.89 o 2 1 1 15871.24 17118.07 471.40 o 4 1 1 27531.20 28277.08 718.40 o 6 1 1 9806.20 10430.23 280.69 o 8 1 1 13421.32 14005.00 724.77 o 10 1 1 2014.78 2016.65 87.62 o 12 1 1 5936.92 5735.96 350.93 o -13 2 1 5926.74 5350.56 467.00 o -11 2 1 2481.72 2353.87 90.24 o -9 2 1 11923.74 12284.69 309.93 o -7 2 1 6011.90 6211.63 143.32 o -5 2 1 24233.60 23833.03 916.95 o -3 2 1 14363.90 12148.44 369.67 o -1 2 1 47766.02 40954.74 758.27 o 1 2 1 28429.83 29766.98 1171.92 o 3 2 1 18575.13 18623.51 491.24 o 5 2 1 10264.68 10512.01 362.14 o 7 2 1 12904.70 13263.73 352.33 o 9 2 1 4051.20 4008.81 134.59 o 11 2 1 6386.07 6350.93 455.76 o 13 2 1 4165.99 3590.54 219.54 o -12 3 1 4372.90 4122.87 220.09 o -10 3 1 4460.44 4410.20 147.28 o -8 3 1 10500.29 10843.89 296.92 o -6 3 1 6389.85 6494.51 139.64 o -4 3 1 19355.03 17665.66 760.69 o -2 3 1 5755.24 5151.70 140.65 o 0 3 1 32100.85 29563.32 1540.06 o 2 3 1 7085.53 7199.21 280.47 o 4 3 1 22887.37 22931.04 626.17 o 6 3 1 6018.24 6177.89 161.91 o 8 3 1 15443.56 15997.65 430.74 o 10 3 1 2960.27 2960.60 122.60 o 12 3 1 9042.32 8884.82 431.94 o -11 4 1 2969.95 2880.63 264.13 o -9 4 1 11989.13 11937.25 320.66 o -7 4 1 4813.07 4740.00 132.68 o -5 4 1 21004.37 19724.97 808.42 o -3 4 1 8391.53 8004.68 339.30 o -1 4 1 25577.36 24022.58 512.78 o 1 4 1 10350.16 9967.51 437.76 o 3 4 1 23587.63 23578.93 974.67 o 5 4 1 7845.80 8284.50 218.92 o 7 4 1 12682.84 13209.15 298.52 o 9 4 1 8541.14 8927.61 248.91 o 11 4 1 6555.71 6635.86 284.01 o -12 5 1 3732.90 3642.07 228.40 o -10 5 1 4280.73 4370.21 210.86 o -8 5 1 9874.22 10039.15 310.66 o -6 5 1 7506.48 7539.69 216.97 o -4 5 1 17875.84 16670.48 599.57 o -2 5 1 7642.84 7442.67 193.19 o 0 5 1 20225.47 18871.14 825.34 o 2 5 1 5280.44 5502.29 207.22 o 4 5 1 16063.41 15124.72 588.65 o 6 5 1 2211.48 2393.17 59.88 o 8 5 1 10880.12 11709.47 301.45 o 10 5 1 2212.12 2273.80 135.22 o 12 5 1 5466.42 5333.01 301.18 o -11 6 1 1538.45 1694.65 100.63 o -9 6 1 7311.69 7699.31 348.85 o -7 6 1 4745.70 4913.33 150.16 o -5 6 1 11444.39 11596.35 414.29 o -3 6 1 6697.29 6682.88 235.11 o -1 6 1 19875.53 19639.94 801.48 o 1 6 1 6157.45 5966.00 324.68 o 3 6 1 10244.09 10709.78 979.40 o 5 6 1 4956.19 5093.32 398.10 o 7 6 1 5855.81 6473.03 232.19 o 9 6 1 3767.58 3878.81 127.47 o 11 6 1 4536.10 4717.94 253.62 o -10 7 1 1467.91 1669.44 92.15 o -8 7 1 6309.24 6463.89 240.36 o -6 7 1 3008.18 2978.07 106.13 o -4 7 1 7599.01 7221.59 626.52 o -2 7 1 5673.53 5636.28 142.52 o 0 7 1 12870.12 12893.72 301.35 o 2 7 1 4142.75 4128.27 148.69 o 4 7 1 11447.67 12766.18 883.49 o 6 7 1 3608.59 4064.10 186.88 o 8 7 1 7603.56 7819.10 297.20 o 10 7 1 2951.21 3053.74 166.46 o -9 8 1 6024.71 6584.74 311.31 o -7 8 1 4503.43 4666.37 261.25 o -5 8 1 7656.04 7486.40 537.62 o -3 8 1 4541.15 4286.77 265.24 o -1 8 1 8072.99 8133.06 264.08 o 1 8 1 5351.38 5506.48 195.37 o 3 8 1 12136.44 12453.88 799.06 o 5 8 1 8028.61 8811.35 490.77 o 7 8 1 7341.16 7695.73 326.04 o 9 8 1 4026.31 4083.24 210.21 o -8 9 1 4302.97 4730.68 532.24 o -6 9 1 3209.97 2983.14 291.43 o -4 9 1 8656.85 8407.96 308.96 o -2 9 1 5859.61 5655.30 173.60 o 0 9 1 9716.95 10009.96 723.03 o 2 9 1 4647.47 4809.25 391.66 o 4 9 1 8289.50 8180.73 967.39 o 6 9 1 1681.59 1854.98 100.68 o 8 9 1 4278.33 4585.06 453.95 o -7 10 1 2094.54 2286.40 167.46 o -5 10 1 4687.25 4533.58 635.15 o -3 10 1 2842.33 2513.82 189.60 o -1 10 1 7018.12 7441.35 295.53 o 1 10 1 3180.87 3523.12 263.89 o 3 10 1 5642.14 5826.33 647.97 o 5 10 1 3313.87 3472.53 650.51 o 7 10 1 3411.78 3862.87 298.29 o -6 11 1 1615.19 1429.14 221.35 o -4 11 1 2608.04 2044.17 173.38 o -2 11 1 1563.17 1549.38 139.47 o 0 11 1 4213.92 4557.35 241.96 o 2 11 1 1401.04 1516.05 93.89 o 4 11 1 5440.01 5371.64 644.17 o 6 11 1 1804.08 1722.77 410.53 o -3 12 1 1513.22 1280.20 145.04 o -1 12 1 3416.95 3089.30 259.86 o 1 12 1 1628.89 1363.96 143.85 o 3 12 1 3721.19 3652.72 543.00 o 1 -11 2 3309.19 2905.96 223.23 o -4 -10 2 3896.10 3819.28 155.60 o -2 -10 2 2778.99 2054.67 356.88 o 0 -10 2 4899.90 4928.06 233.54 o 2 -10 2 4206.96 4947.41 277.19 o -5 -9 2 5029.34 4853.83 292.37 o -3 -9 2 1796.19 1564.79 203.28 o -1 -9 2 8284.85 8034.90 396.40 o 1 -9 2 3049.30 3405.83 157.01 o 3 -9 2 7689.37 8890.29 462.61 o -10 -8 2 4576.49 4254.54 347.80 o -6 -8 2 6394.90 5982.38 282.28 o -4 -8 2 4411.06 4324.86 234.79 o -2 -8 2 6122.96 5552.00 250.11 o 0 -8 2 7410.95 7824.55 429.54 o 2 -8 2 5371.54 6283.87 292.93 o 4 -8 2 9686.18 8970.57 465.40 o -11 -7 2 2297.01 2045.63 168.85 o -7 -7 2 3653.27 3311.02 156.53 o -5 -7 2 14151.94 14140.79 604.31 o -3 -7 2 5660.69 5058.93 189.33 o -1 -7 2 16694.27 16707.12 1421.91 o 1 -7 2 3904.89 4528.73 222.67 o 3 -7 2 8706.08 9828.47 460.80 o 5 -7 2 2901.52 2836.12 124.08 o -8 -6 2 4844.39 4281.13 294.18 o -4 -6 2 9885.42 8917.62 1177.56 o -2 -6 2 8852.99 8069.75 205.96 o 0 -6 2 13947.62 15523.93 619.63 o 2 -6 2 10810.88 10110.88 375.86 o 4 -6 2 13831.15 15297.40 713.56 o 6 -6 2 8717.87 8004.74 986.61 o -7 -5 2 3316.12 3262.88 459.86 o -5 -5 2 14612.31 15208.35 557.52 o -3 -5 2 6237.72 5578.12 352.62 o -1 -5 2 19976.99 18816.52 1345.40 o 1 -5 2 6723.05 7050.30 849.47 o 3 -5 2 16015.96 15632.67 1392.54 o 5 -5 2 7735.63 8372.81 336.73 o 7 -5 2 11491.02 11838.58 570.47 o -12 -4 2 3189.36 3152.24 221.42 o -8 -4 2 7399.71 7768.22 350.93 o -6 -4 2 8774.78 9268.72 339.23 o -4 -4 2 19584.49 15017.72 425.30 o -2 -4 2 21384.50 18437.38 478.74 o 0 -4 2 20774.87 21864.79 1515.18 o 2 -4 2 3976.13 3564.85 390.45 o 4 -4 2 11185.63 11493.49 548.43 o 6 -4 2 6436.13 6711.08 194.13 o 8 -4 2 7517.25 7446.32 242.96 o 10 -4 2 4902.92 4746.32 245.72 o -13 -3 2 5642.37 4893.17 400.30 o -11 -3 2 1631.71 1691.08 128.47 o -9 -3 2 10185.03 10046.27 552.71 o -5 -3 2 19759.55 19889.78 824.20 o -3 -3 2 8147.93 7666.09 890.07 o -1 -3 2 26711.92 23618.92 1130.64 o 1 -3 2 7840.88 6797.94 248.92 o 3 -3 2 18235.49 19598.62 612.59 o 5 -3 2 4157.33 4391.38 161.92 o 7 -3 2 12107.04 12423.46 339.32 o 9 -3 2 3657.25 3804.80 134.05 o 11 -3 2 7217.00 7467.56 379.27 o -12 -2 2 4267.52 4006.38 295.09 o -10 -2 2 7170.18 7016.01 305.03 o -8 -2 2 8957.52 9029.96 404.20 o -6 -2 2 10239.28 10156.70 386.23 o -4 -2 2 15100.13 14859.99 674.01 o -2 -2 2 9660.40 8333.53 297.04 o 0 -2 2 29282.15 27929.60 1782.49 o 2 -2 2 36628.55 38038.04 1012.08 o 4 -2 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