data_2019549
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   8.5611
_cell_length_b                   8.5611
_cell_length_c                   30.2270
_exptl_crystal_F_000             3480.00
_reflns_d_resolution_high        0.7258
_[local]_cod_data_source_file    yp3061Isup2.hkl
_[local]_cod_data_source_block   I
_shelx_title                     'in I4/mcm'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            1903.51
_shelx_f_squared_multiplier      1.000
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x, -y, -z+1/2'
'y, x, -z+1/2'
'-x, y, -z+1/2'
'-y, -x, -z+1/2'
'x+1/2, y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'x+1/2, -y+1/2, -z+1'
'y+1/2, x+1/2, -z+1'
'-x+1/2, y+1/2, -z+1'
'-y+1/2, -x+1/2, -z+1'
'-x, -y, -z'
'y, -x, -z'
'x, y, -z'
'-y, x, -z'
'-x, y, z-1/2'
'-y, -x, z-1/2'
'x, -y, z-1/2'
'y, x, z-1/2'
'-x+1/2, -y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'-x+1/2, y+1/2, z'
'-y+1/2, -x+1/2, z'
'x+1/2, -y+1/2, z'
'y+1/2, x+1/2, z'
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 1 0 1985.32 2226.23 505.18 o
2 2 0 3623363.75 3610407.25 12158.14 o
1 3 0 1217585.63 1167372.13 13556.16 o
3 3 0 887197.38 871277.13 6545.24 o
0 4 0 384224.91 382103.72 5015.33 o
2 4 0 1870731.88 1963780.38 10352.92 o
4 4 0 1973349.63 1754345.50 16580.60 o
1 5 0 3762.69 3827.01 325.34 o
3 5 0 500424.06 489885.53 5737.52 o
5 5 0 24658.08 21259.52 1584.61 o
0 6 0 3338792.75 3080576.00 20546.54 o
2 6 0 254828.02 240651.41 3601.97 o
4 6 0 177945.34 185004.03 3532.81 o
6 6 0 1265502.38 1224906.25 15759.39 o
1 7 0 1223.89 1695.03 359.55 o
3 7 0 255319.94 246038.84 4080.42 o
5 7 0 58700.32 59941.76 2451.15 o
7 7 0 61362.41 63913.32 5261.84 o
0 8 0 197870.19 205395.94 6068.87 o
2 8 0 747464.69 741770.25 10863.53 o
4 8 0 262853.22 282125.50 5876.18 o
6 8 0 147701.13 164219.17 6883.23 o
1 9 0 119480.37 121576.81 4564.49 o
3 9 0 49498.99 49164.56 2579.04 o
5 9 0 36963.22 41793.13 3571.99 o
7 9 0 60363.08 68378.17 10565.20 o
0 10 0 86949.28 95157.43 8136.26 o
2 10 0 210608.25 216565.58 8711.77 o
4 10 0 453882.88 490823.09 19154.79 o
6 10 0 38369.38 48293.04 5499.14 o
1 11 0 11164.17 8836.05 1815.16 o
1 2 1 75255.03 69906.84 1187.63 o
2 3 1 230.04 256.82 119.85 o
1 4 1 48114.82 43063.03 891.96 o
3 4 1 1225.92 1429.66 179.78 o
2 5 1 27993.24 27982.31 831.07 o
4 5 1 4009.89 4015.30 299.65 o
1 6 1 653.79 616.37 102.73 o
3 6 1 10818.68 11011.76 462.39 o
5 6 1 2552.40 2885.05 256.83 o
2 7 1 1980.41 1729.30 196.90 o
4 7 1 7282.57 8210.79 556.52 o
6 7 1 1839.19 2020.35 453.72 o
1 8 1 1034.89 1198.50 188.34 o
3 8 1 1272.19 1540.93 171.21 o
5 8 1 4703.03 5795.97 770.51 o
7 8 1 2877.99 3287.40 599.26 o
2 9 1 969.27 821.82 59.92 o
4 9 1 1070.77 924.55 196.90 o
6 9 1 18553.59 21090.98 2363.42 o
1 10 1 18.26 25.68 239.69 o
3 10 1 448.20 659.16 171.21 o
5 10 1 3155.31 2046.07 847.53 o
2 11 1 187.42 231.13 470.83 o
1 1 2 21488.69 21715.30 806.49 o
0 2 2 5725.40 5112.87 393.96 o
2 2 2 100625.67 102446.25 1609.73 o
1 3 2 109744.80 108779.07 1256.67 o
3 3 2 54876.54 57954.52 1561.24 o
0 4 2 478106.97 475953.47 5573.59 o
2 4 2 3965.31 3912.71 231.17 o
4 4 2 62247.51 59216.17 1526.50 o
1 5 2 26508.88 25977.30 642.58 o
3 5 2 37204.52 37491.22 874.08 o
5 5 2 87522.48 79947.60 2230.30 o
0 6 2 27719.68 28450.94 1199.38 o
2 6 2 8409.71 8733.63 470.93 o
4 6 2 152365.36 153572.72 2087.50 o
6 6 2 20290.36 21187.30 1473.01 o
1 7 2 61118.25 59049.29 1517.38 o
3 7 2 299968.63 288685.25 3515.61 o
5 7 2 4556.48 5419.29 565.05 o
7 7 2 35542.98 36824.67 2835.30 o
0 8 2 70741.61 70994.99 2460.52 o
2 8 2 60499.84 63194.84 2091.35 o
4 8 2 8802.35 10026.05 770.58 o
6 8 2 17004.16 18727.41 1592.73 o
1 9 2 28012.33 28632.97 1575.97 o
3 9 2 16724.78 16689.53 1061.83 o
5 9 2 192.62 128.41 188.33 o
7 9 2 45118.85 52624.76 6484.93 o
0 10 2 223693.00 216299.19 8748.56 o
2 10 2 26065.69 25239.14 1858.46 o
4 10 2 32715.52 37549.54 2980.67 o
6 10 2 80952.39 89372.94 5348.49 o
1 11 2 23692.29 22813.96 2149.51 o
1 2 3 2768.85 2971.05 171.24 o
2 3 3 91899.13 87665.13 1091.52 o
1 4 3 89499.11 86766.11 1125.27 o
3 4 3 63488.57 64128.58 1286.69 o
2 5 3 56380.74 53087.55 900.37 o
4 5 3 6712.61 6567.04 410.98 o
1 6 3 192925.20 183923.66 2159.76 o
3 6 3 5630.60 5796.27 393.84 o
5 6 3 67841.18 66903.23 1423.11 o
2 7 3 13681.84 14309.08 753.56 o
4 7 3 59911.33 63666.81 1731.38 o
6 7 3 32915.06 35102.47 1970.12 o
1 8 3 51667.48 48316.10 1636.82 o
3 8 3 6310.55 7029.06 642.12 o
5 8 3 34498.30 37064.68 2021.55 o
7 8 3 8614.28 9366.55 1130.15 o
2 9 3 117571.87 118599.10 2934.09 o
4 9 3 82227.94 84460.43 2657.61 o
6 9 3 6171.25 6592.27 1258.52 o
1 10 3 17315.85 18128.06 1764.00 o
3 10 3 1480.64 1421.08 265.38 o
5 10 3 226.44 282.50 154.09 o
2 11 3 29814.34 31286.50 3468.67 o
1 1 4 63988.77 64900.08 929.73 o
0 2 4 572721.50 598485.94 4011.49 o
2 2 4 293642.28 293241.84 2581.45 o
1 3 4 319389.09 294876.44 2033.51 o
3 3 4 251.75 205.45 162.65 o
0 4 4 650120.88 639803.63 7203.40 o
2 4 4 164510.69 160530.14 2066.36 o
4 4 4 46740.32 48071.03 1765.80 o
1 5 4 76318.98 73898.40 1287.13 o
3 5 4 57313.74 57857.74 1286.11 o
5 5 4 38920.95 37734.62 1216.69 o
0 6 4 30835.71 31083.32 1105.22 o
2 6 4 196455.45 201014.17 2649.90 o
4 6 4 235686.98 235990.38 3038.10 o
6 6 4 23803.12 25128.43 1481.67 o
1 7 4 4181.17 4349.17 445.19 o
3 7 4 151127.75 150490.56 3246.51 o
5 7 4 30030.36 31598.37 1558.93 o
7 7 4 855.09 1087.20 282.50 o
0 8 4 47234.57 47137.84 2279.34 o
2 8 4 90426.03 90368.04 2478.54 o
4 8 4 98125.81 102334.51 2795.93 o
6 8 4 26505.08 28896.49 1704.33 o
1 9 4 40824.63 43169.58 1807.66 o
3 9 4 2982.19 3073.39 410.93 o
5 9 4 12477.75 14290.53 1352.85 o
7 9 4 25032.25 31009.87 6911.06 o
0 10 4 131811.53 133352.14 6932.73 o
2 10 4 25970.51 25975.59 2115.39 o
4 10 4 3949.95 3809.68 1001.65 o
1 11 4 24121.96 24749.52 2277.98 o
1 2 5 1191241.38 1249877.25 3863.86 o
2 3 5 1044.15 1095.79 145.54 o
1 4 5 750062.88 818296.31 4749.51 o
3 4 5 8781.61 8057.66 385.33 o
2 5 5 462836.59 467576.34 4077.73 o
4 5 5 231576.92 242544.08 3581.89 o
1 6 5 3489.88 3167.68 231.16 o
3 6 5 33269.79 31176.78 873.88 o
5 6 5 24110.23 22748.36 830.79 o
2 7 5 161857.83 165716.28 3084.41 o
4 7 5 145270.94 148042.56 2696.05 o
6 7 5 10874.24 11036.73 1070.28 o
1 8 5 107074.04 104952.11 2350.76 o
3 8 5 13798.29 13709.11 1164.55 o
5 8 5 108953.90 117879.60 4005.66 o
7 8 5 11655.37 12843.25 1318.57 o
2 9 5 7927.45 8553.21 839.05 o
4 9 5 5530.20 5453.58 821.89 o
6 9 5 55789.70 61503.39 3444.46 o
1 10 5 27716.64 29222.46 2286.75 o
3 10 5 2319.49 2088.85 547.89 o
5 10 5 6398.01 7123.08 1515.37 o
2 11 5 26605.24 26814.36 3271.51 o
0 0 6 197608.92 188337.84 8011.59 o
1 1 6 841654.25 867861.63 4714.27 o
0 2 6 211648.94 203845.72 2618.41 o
2 2 6 7358.33 7947.00 411.05 o
1 3 6 248605.39 261182.48 2215.76 o
3 3 6 916545.50 886416.50 5653.84 o
0 4 6 39978.15 40251.34 1140.24 o
2 4 6 9919.79 10353.15 445.30 o
4 4 6 517.67 633.49 214.02 o
1 5 6 379998.19 380115.41 2987.24 o
3 5 6 92162.08 86367.56 1656.29 o
5 5 6 365396.47 363715.69 5792.04 o
0 6 6 17010.35 17454.17 1010.59 o
2 6 6 31554.61 30842.38 968.11 o
4 6 6 7277.26 7294.76 488.03 o
6 6 6 792.88 967.35 291.06 o
1 7 6 175004.09 168801.91 3231.65 o
3 7 6 147755.20 151624.66 3409.32 o
5 7 6 33237.28 33133.50 1627.55 o
7 7 6 122785.83 136591.67 7918.23 o
0 8 6 24547.64 25232.07 1918.53 o
2 8 6 6626.42 6755.15 693.49 o
4 8 6 11512.61 11841.77 1036.05 o
6 8 6 2877.27 3347.33 650.63 o
8 8 6 15085.91 17955.68 4923.47 o
1 9 6 73060.16 74758.06 3231.72 o
3 9 6 70673.70 76208.32 2914.28 o
5 9 6 46767.07 50041.49 2570.18 o
7 9 6 35072.25 36650.63 7400.36 o
0 10 6 3031.56 2919.29 864.66 o
2 10 6 9744.81 9914.72 1558.27 o
4 10 6 2557.93 3467.15 916.01 o
1 11 6 30062.70 29488.09 2560.83 o
1 2 7 284163.78 313099.25 2398.43 o
2 3 7 70012.48 70783.56 884.15 o
1 4 7 39873.42 44071.68 891.55 o
3 4 7 48505.27 49261.02 994.48 o
2 5 7 363140.59 355679.44 3321.12 o
4 5 7 92796.59 91987.37 1570.16 o
1 6 7 152274.53 151040.47 2096.95 o
3 6 7 1890.75 2148.79 273.95 o
5 6 7 68402.62 66816.16 1714.55 o
2 7 7 10963.95 10232.31 753.51 o
4 7 7 1126.86 1147.14 205.46 o
6 7 7 36528.23 38882.18 2244.36 o
1 8 7 153508.30 140565.22 2859.56 o
3 8 7 8997.21 8613.39 1207.24 o
5 8 7 175747.14 182021.69 5066.65 o
7 8 7 13628.14 14093.77 1686.80 o
2 9 7 111771.34 114671.08 5026.73 o
4 9 7 82497.88 85205.10 3257.67 o
6 9 7 6170.65 5102.58 898.94 o
1 10 7 32.80 68.48 599.24 o
3 10 7 3203.51 2534.05 761.93 o
5 10 7 211.49 410.91 642.04 o
2 11 7 85789.79 85387.37 5923.37 o
0 0 8 403850.66 453751.72 15753.43 o
1 1 8 168928.67 175225.28 3156.04 o
0 2 8 2297160.00 2346888.25 12143.08 o
2 2 8 461945.81 461752.53 3362.68 o
1 3 8 59140.97 62249.89 1081.26 o
3 3 8 367188.09 374731.03 3397.03 o
0 4 8 484365.75 479883.66 4204.69 o
2 4 8 782131.19 768418.94 3676.69 o
4 4 8 706296.38 705063.63 5939.71 o
1 5 8 210906.14 211618.59 2842.37 o
3 5 8 31677.22 32471.40 839.63 o
5 5 8 277957.28 278099.94 4522.30 o
0 6 8 238513.39 240083.64 4642.33 o
2 6 8 689230.50 670783.88 5771.21 o
4 6 8 228576.97 240930.94 3751.24 o
6 6 8 136237.11 146085.38 5630.55 o
1 7 8 2732.77 3176.15 402.37 o
3 7 8 184743.78 173615.42 4563.40 o
5 7 8 2964.48 3261.74 642.08 o
7 7 8 4117.85 4486.03 1369.78 o
0 8 8 794859.94 757903.44 13803.79 o
2 8 8 56493.82 57351.30 3050.97 o
4 8 8 143506.28 151342.55 4386.12 o
6 8 8 298804.53 330626.38 7743.81 o
1 9 8 15597.46 16577.94 1986.61 o
3 9 8 31547.08 32239.90 2543.90 o
5 9 8 886.97 975.91 582.12 o
7 9 8 17217.99 21055.97 5565.83 o
0 10 8 8039.85 7868.20 2808.24 o
2 10 8 226321.17 230374.44 9615.76 o
4 10 8 136306.83 156583.42 6760.60 o
1 11 8 39433.92 40893.61 4248.69 o
1 2 9 160736.50 170766.36 1690.59 o
2 3 9 42742.38 44129.91 737.36 o
1 4 9 21507.18 23258.53 676.77 o
3 4 9 21837.82 21808.94 625.32 o
2 5 9 194558.77 194441.28 2099.93 o
4 5 9 59826.25 59744.11 1200.20 o
1 6 9 81619.45 82760.65 1707.02 o
3 6 9 491.16 487.95 196.89 o
5 6 9 47313.15 49527.96 1542.39 o
2 7 9 7320.79 6875.19 599.33 o
4 7 9 100.33 248.26 222.57 o
6 7 9 10869.39 11730.22 1310.02 o
1 8 9 87274.68 92298.17 3258.69 o
3 8 9 7150.07 9494.92 1198.64 o
5 8 9 78189.16 80777.94 3454.69 o
7 8 9 10510.86 13202.58 2080.56 o
2 9 9 67480.54 71241.92 4174.06 o
4 9 9 34416.87 35658.57 2038.61 o
6 9 9 2207.70 2405.59 967.37 o
1 10 9 72.64 77.04 838.93 o
3 10 9 318.43 359.54 410.91 o
5 10 9 400.60 385.23 359.54 o
2 11 9 39701.18 40233.91 4188.71 o
0 0 10 810226.38 836718.69 27073.44 o
1 1 10 220578.64 211318.98 3566.13 o
0 2 10 446157.59 429342.00 6228.55 o
2 2 10 18849.27 18856.00 942.37 o
1 3 10 1101624.50 1167866.63 5329.43 o
3 3 10 20769.98 23025.90 762.39 o
0 4 10 214832.41 215220.45 3353.66 o
2 4 10 517.02 590.69 128.41 o
4 4 10 17406.58 18490.53 865.00 o
1 5 10 153687.00 148588.83 2011.79 o
3 5 10 578062.88 565034.00 4056.18 o
5 5 10 28445.72 29029.74 1413.37 o
0 6 10 165483.36 161196.19 3189.03 o
2 6 10 103606.89 96458.72 2008.13 o
4 6 10 69607.80 68964.60 1551.79 o
6 6 10 43474.04 47447.58 3444.19 o
1 7 10 78527.21 78592.57 2323.90 o
3 7 10 281480.94 287632.22 4408.55 o
5 7 10 165584.53 172819.98 4336.60 o
7 7 10 2593.74 2328.56 933.14 o
0 8 10 49598.12 51157.00 2759.22 o
2 8 10 6982.91 6832.23 1087.33 o
4 8 10 12676.12 13605.83 1233.00 o
6 8 10 11357.94 12278.14 1472.69 o
1 9 10 165415.38 167990.81 6620.03 o
3 9 10 10446.95 11216.34 1361.37 o
5 9 10 87701.80 90916.44 4209.33 o
7 9 10 76304.88 80623.98 11561.79 o
0 10 10 13265.07 13057.73 3433.54 o
2 10 10 4303.55 4563.08 1737.91 o
4 10 10 12954.06 12072.85 3519.11 o
1 11 10 50935.86 56510.67 7213.76 o
1 2 11 278956.13 265756.03 2693.33 o
2 3 11 1158.09 1361.18 196.90 o
1 4 11 226785.25 219131.39 2482.98 o
3 4 11 17349.08 16658.24 505.31 o
2 5 11 69482.84 68506.97 1303.59 o
4 5 11 41264.79 38542.32 942.56 o
1 6 11 18484.19 17942.33 745.10 o
3 6 11 17255.95 17958.40 736.49 o
5 6 11 5673.89 5350.94 462.32 o
2 7 11 38186.88 37628.30 1267.98 o
4 7 11 38898.50 39682.70 1996.13 o
6 7 11 21805.23 22925.43 1815.54 o
1 8 11 6197.43 7131.78 1164.37 o
3 8 11 6176.58 5941.69 890.40 o
5 8 11 5787.69 5984.41 1147.23 o
7 8 11 130.90 154.09 1326.88 o
2 9 11 635.70 1814.85 556.44 o
4 9 11 19799.38 20646.37 1824.01 o
6 9 11 26898.26 30925.31 3382.86 o
1 10 11 3932.18 3689.83 1600.92 o
3 10 11 4106.74 1789.27 1369.77 o
5 10 11 155.06 359.54 428.03 o
2 11 11 241.79 376.66 530.75 o
0 0 12 578680.25 586760.31 26673.32 o
1 1 12 3033.81 3039.39 291.10 o
0 2 12 43494.48 37758.89 1878.08 o
2 2 12 3967.33 4597.66 419.53 o
1 3 12 411357.94 403946.88 3551.16 o
3 3 12 97109.73 102707.57 2446.85 o
0 4 12 249847.22 256038.66 3761.21 o
2 4 12 27146.69 26027.39 719.65 o
4 4 12 111317.36 108386.05 2086.00 o
1 5 12 43274.73 42020.91 977.03 o
3 5 12 40264.95 39760.03 1096.83 o
5 5 12 36918.91 36805.07 1293.66 o
0 6 12 182619.47 181229.73 3490.81 o
2 6 12 16000.07 15337.58 830.68 o
4 6 12 94428.59 93967.45 2007.15 o
6 6 12 72833.91 73121.13 4534.71 o
1 7 12 7502.57 8467.71 607.89 o
3 7 12 298159.75 290800.41 4659.21 o
5 7 12 8673.71 10599.63 976.06 o
7 7 12 26279.70 27542.82 3125.97 o
0 8 12 12053.56 11610.81 1558.38 o
2 8 12 2487.40 2174.48 282.51 o
4 8 12 3159.14 3835.33 796.17 o
6 8 12 4312.94 4879.85 830.43 o
1 9 12 66025.70 67811.03 3625.39 o
3 9 12 11173.31 11284.95 1541.19 o
5 9 12 9759.41 10145.84 2080.54 o
0 10 12 106864.60 101812.20 9502.01 o
2 10 12 11663.92 13211.43 1960.74 o
4 10 12 43713.27 34214.52 6364.89 o
1 11 12 24186.02 27755.15 5309.53 o
1 2 13 84746.34 80646.98 1631.66 o
2 3 13 37405.83 37805.02 951.34 o
1 4 13 183021.89 193065.23 2625.04 o
3 4 13 41303.95 41075.44 968.40 o
2 5 13 956.38 1010.17 248.26 o
4 5 13 15719.89 16544.80 693.65 o
1 6 13 104848.66 104067.80 1990.91 o
3 6 13 3380.72 3895.32 428.06 o
5 6 13 17896.56 18394.48 856.35 o
2 7 13 55060.59 55578.23 1662.63 o
4 7 13 74491.41 73348.95 2511.83 o
6 7 13 29270.96 32161.27 2064.15 o
1 8 13 1429.38 1292.67 736.22 o
3 8 13 320.53 308.18 505.07 o
5 8 13 2903.70 3509.99 830.41 o
7 8 13 809.16 847.50 8945.86 o
2 9 13 48055.86 50849.57 3247.18 o
4 9 13 56300.76 63082.13 4369.99 o
6 9 13 3873.68 2516.95 2242.99 o
1 10 13 27162.84 28673.52 2295.25 o
3 10 13 2355.83 1857.70 1566.63 o
0 0 14 126323.09 139433.70 13939.07 o
1 1 14 1506584.38 1600311.88 11229.75 o
0 2 14 19915.80 20902.81 1773.31 o
2 2 14 30323.45 28458.20 1131.13 o
1 3 14 364727.66 343864.81 3005.04 o
3 3 14 1446669.13 1457913.50 15161.84 o
0 4 14 373367.28 352887.59 5710.86 o
2 4 14 10743.93 11508.73 470.97 o
4 4 14 70220.14 70014.43 2323.81 o
1 5 14 461677.44 448132.38 4131.25 o
3 5 14 641882.19 624347.56 4779.01 o
5 5 14 153812.27 141399.69 4293.95 o
0 6 14 79046.96 76448.04 2632.89 o
2 6 14 13520.72 13803.73 676.49 o
4 6 14 128422.94 122592.21 2454.76 o
6 6 14 47745.80 45513.45 3735.67 o
1 7 14 692598.88 643219.00 6451.55 o
3 7 14 2613.13 2825.12 385.24 o
5 7 14 285899.03 289483.44 6703.36 o
7 7 14 325912.81 330310.94 11033.89 o
0 8 14 38453.82 35252.49 2501.51 o
2 8 14 26524.71 26567.95 1704.39 o
4 8 14 3229.83 3218.94 821.86 o
6 8 14 10108.51 10916.48 1652.46 o
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