#------------------------------------------------------------------------------
#$Date: 2021-01-15 07:37:20 +0200 (Fri, 15 Jan 2021) $
#$Revision: 260986 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/23/2022312.hkl $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2022312
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   6.0581
_cell_length_b                   15.0447
_cell_length_c                   7.9403
_exptl_crystal_F_000             1132.00
_reflns_d_resolution_high        0.8012
_cod_data_source_file            ov3145Isup2.hkl
_cod_data_source_block           I
_shelx_title                     ' sad in Cmca'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            685.87
_shelx_f_squared_multiplier      1.000
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z-1/2'
'x+1/2, -y, z-1/2'
'-x+1/2, y+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
2 0 0 118568.04 119841.60 2843.52 o
4 0 0 470413.44 475505.34 10584.75 o
6 0 0 42250.07 38454.12 1512.11 o
0 2 0 2588.57 2120.97 213.98 o
2 2 0 24599.56 24053.64 345.79 o
4 2 0 1008.57 835.80 173.63 o
6 2 0 6142.76 5767.61 463.64 o
0 4 0 47395.38 46927.63 1317.15 o
2 4 0 177019.86 174339.56 1968.19 o
4 4 0 24107.56 23949.17 720.56 o
6 4 0 58829.25 56453.15 1404.48 o
0 6 0 1569.50 1685.38 187.08 o
2 6 0 9494.31 9390.01 247.09 o
4 6 0 801.10 564.88 183.07 o
6 6 0 2226.22 2210.22 473.13 o
0 8 0 611.54 495.99 141.13 o
2 8 0 59926.62 61811.36 904.23 o
4 8 0 93.91 -35.48 194.96 o
6 8 0 23546.15 25767.63 1426.52 o
0 10 0 34342.42 36578.96 938.99 o
2 10 0 164017.31 163001.73 2039.33 o
4 10 0 22509.92 23019.21 1074.64 o
0 12 0 87900.38 84606.41 1833.07 o
2 12 0 373.03 517.96 134.61 o
0 14 0 68020.49 66896.04 1571.90 o
2 14 0 57886.78 57686.95 1015.86 o
4 14 0 45393.70 47170.13 2125.51 o
0 16 0 32189.70 32383.19 1778.39 o
2 16 0 42305.38 43430.85 1014.31 o
0 18 0 42834.70 43676.27 1797.41 o
2 18 0 1097.55 1323.83 267.61 o
1 1 1 20083.11 21796.08 222.46 o
3 1 1 13187.37 13723.76 239.61 o
5 1 1 7612.14 7182.47 315.60 o
7 1 1 5032.87 4624.44 341.51 o
0 2 1 8049.69 8678.93 164.17 o
2 2 1 140481.13 148144.83 1178.96 o
4 2 1 4270.21 4446.66 291.69 o
6 2 1 42096.93 40758.55 791.77 o
1 3 1 1002.19 1254.56 66.72 o
3 3 1 648.01 841.46 57.83 o
5 3 1 508.67 387.81 111.61 o
7 3 1 493.67 487.98 231.61 o
0 4 1 26325.97 26454.90 481.70 o
2 4 1 12920.91 12420.47 182.01 o
4 4 1 11554.69 11357.41 337.30 o
6 4 1 3564.65 3504.46 492.02 o
1 5 1 243011.89 235024.84 1989.10 o
3 5 1 165961.06 166825.50 1376.10 o
5 5 1 98093.51 96167.83 1398.30 o
7 5 1 52316.58 50561.77 1177.17 o
0 6 1 139685.19 139275.13 1656.44 o
2 6 1 16086.86 16680.79 243.04 o
4 6 1 69884.02 66968.20 1034.72 o
6 6 1 3338.95 3234.91 513.66 o
1 7 1 12328.49 12661.30 221.60 o
3 7 1 8691.77 8404.02 181.24 o
5 7 1 5618.80 5570.70 385.25 o
0 8 1 16442.96 14426.43 333.64 o
2 8 1 940.60 1220.03 93.10 o
4 8 1 8940.51 8757.00 418.66 o
6 8 1 638.01 611.39 223.30 o
1 9 1 83548.27 85072.72 835.55 o
3 9 1 63713.30 63935.08 678.92 o
5 9 1 41236.82 43126.64 1301.62 o
0 10 1 76.95 45.94 99.63 o
2 10 1 14695.06 15563.07 288.81 o
4 10 1 125.35 18.75 155.97 o
6 10 1 6152.27 5124.80 665.71 o
1 11 1 23290.30 22650.56 484.57 o
3 11 1 17969.74 17781.01 402.78 o
5 11 1 10714.01 9973.08 628.35 o
0 12 1 54564.03 52968.10 1333.10 o
2 12 1 1458.01 1584.81 128.40 o
4 12 1 33157.96 34382.23 1816.43 o
1 13 1 12495.48 12177.25 291.60 o
3 13 1 10643.72 10653.10 297.53 o
5 13 1 7954.51 8903.13 769.89 o
0 14 1 207.29 177.19 126.29 o
2 14 1 29659.74 30406.27 516.87 o
4 14 1 41.79 173.68 368.52 o
1 15 1 8239.40 8003.14 296.98 o
3 15 1 6688.41 6870.15 281.46 o
0 16 1 13.40 135.35 210.02 o
2 16 1 27989.22 28693.49 529.08 o
1 17 1 8330.93 8150.25 327.65 o
3 17 1 7230.88 8000.12 364.74 o
0 18 1 16181.60 15675.34 656.14 o
2 18 1 876.11 733.32 169.11 o
0 0 2 12995.33 12798.67 389.03 o
2 0 2 405997.50 346183.75 7541.43 o
4 0 2 7365.38 8274.93 580.12 o
6 0 2 122185.55 122880.09 3575.80 o
1 1 2 9358.38 9503.86 160.35 o
3 1 2 5834.06 6139.18 146.59 o
5 1 2 4151.45 4431.53 265.74 o
7 1 2 2414.56 2273.11 369.67 o
0 2 2 25732.49 24843.64 391.66 o
2 2 2 2132.69 1894.15 85.39 o
4 2 2 11609.12 11448.78 329.93 o
6 2 2 495.77 549.22 180.89 o
1 3 2 98541.49 102667.59 942.30 o
3 3 2 66774.44 68655.76 644.83 o
5 3 2 39281.78 39285.96 881.85 o
7 3 2 22204.86 21317.62 935.21 o
0 4 2 70413.15 73463.55 933.04 o
2 4 2 721.35 702.45 60.44 o
4 4 2 34732.65 34926.77 639.59 o
6 4 2 656.85 804.91 222.22 o
1 5 2 5937.26 6080.26 138.34 o
3 5 2 4490.41 4396.17 131.61 o
5 5 2 2580.27 2480.31 266.54 o
7 5 2 1906.04 1777.47 327.53 o
0 6 2 19777.19 19645.92 387.80 o
2 6 2 4.90 19.96 45.85 o
4 6 2 9964.61 9315.25 445.80 o
6 6 2 0.16 -158.22 158.22 o
1 7 2 129080.64 130912.00 1145.19 o
3 7 2 95747.92 97686.50 983.24 o
5 7 2 59204.38 60016.69 1247.02 o
0 8 2 26295.21 26236.16 569.70 o
2 8 2 10710.00 10469.18 216.68 o
4 8 2 14720.37 15290.21 553.42 o
6 8 2 2486.41 2745.34 448.71 o
1 9 2 15039.16 14635.28 269.45 o
3 9 2 11371.67 11526.11 319.73 o
5 9 2 7017.73 7042.04 467.50 o
0 10 2 95833.51 93957.48 1315.43 o
2 10 2 4538.09 4101.10 185.86 o
4 10 2 55513.48 61001.73 1460.57 o
6 10 2 2634.89 2113.69 333.83 o
1 11 2 35554.44 35861.20 475.98 o
3 11 2 28483.52 28125.07 456.76 o
5 11 2 20158.21 21180.85 766.46 o
0 12 2 9844.59 9859.23 516.70 o
2 12 2 37618.11 39016.45 576.23 o
4 12 2 4885.21 5163.06 917.02 o
1 13 2 110.81 142.75 84.30 o
3 13 2 48.53 84.35 133.46 o
5 13 2 55.01 64.67 326.82 o
0 14 2 19322.71 18371.37 590.32 o
2 14 2 19136.04 18960.29 404.70 o
4 14 2 13005.67 14909.79 732.71 o
1 15 2 11337.86 10541.45 323.81 o
3 15 2 9807.27 9615.33 324.93 o
0 16 2 22156.25 22656.60 744.48 o
2 16 2 11479.82 12053.04 363.24 o
1 17 2 11984.78 11893.99 407.97 o
0 18 2 1247.41 909.78 235.93 o
1 1 3 5412.56 5703.79 150.84 o
3 1 3 4056.25 4334.36 193.88 o
5 1 3 1964.46 1966.84 387.54 o
7 1 3 1191.32 822.54 290.44 o
0 2 3 382434.78 338120.75 5274.93 o
2 2 3 89595.86 93519.25 937.59 o
4 2 3 195031.25 194063.84 2788.69 o
6 2 3 36366.06 35273.04 1136.09 o
1 3 3 3818.24 3856.49 149.83 o
3 3 3 2730.19 2540.60 135.01 o
5 3 3 1492.17 1553.87 263.14 o
7 3 3 794.48 1158.15 322.57 o
0 4 3 3990.99 3657.62 169.67 o
2 4 3 29720.57 30245.59 413.82 o
4 4 3 1889.27 1537.50 177.61 o
6 4 3 8170.97 8348.26 489.41 o
1 5 3 14729.40 14593.99 265.89 o
3 5 3 11136.55 11265.89 241.76 o
5 5 3 5936.68 6541.19 367.60 o
0 6 3 1954.42 1894.64 147.89 o
2 6 3 144189.94 148749.33 1394.20 o
4 6 3 443.89 474.55 139.88 o
6 6 3 54172.43 53413.73 1220.66 o
1 7 3 15.51 6.99 58.94 o
3 7 3 39.30 135.25 67.55 o
5 7 3 4.31 -88.86 161.66 o
0 8 3 10145.38 10887.80 322.27 o
2 8 3 30177.38 29088.39 438.03 o
4 8 3 6892.97 7112.38 362.62 o
6 8 3 12598.52 13608.59 921.37 o
1 9 3 200.96 214.11 77.54 o
3 9 3 137.70 307.53 92.91 o
5 9 3 105.57 175.81 209.28 o
0 10 3 27451.72 26374.56 684.96 o
2 10 3 2837.70 2525.47 161.68 o
4 10 3 17999.84 17651.58 1145.63 o
1 11 3 7925.34 7749.36 264.05 o
3 11 3 5678.46 5168.50 225.99 o
5 11 3 4060.56 4079.34 432.01 o
0 12 3 35513.39 35602.19 924.38 o
2 12 3 119414.70 118466.42 1265.94 o
4 12 3 24594.39 26922.08 867.96 o
1 13 3 1373.95 1453.64 203.79 o
3 13 3 1090.54 1199.55 140.50 o
0 14 3 69127.57 69912.84 1345.53 o
2 14 3 6051.98 5630.77 259.62 o
4 14 3 44754.40 47445.69 1541.41 o
1 15 3 852.03 711.82 131.04 o
3 15 3 674.02 695.42 143.97 o
0 16 3 63461.47 63535.75 1318.48 o
2 16 3 7515.47 7077.27 349.84 o
1 17 3 979.47 1119.99 176.64 o
0 0 4 26799.70 28356.43 1894.89 o
2 0 4 90349.18 92682.03 1270.55 o
4 0 4 12535.56 13894.27 898.71 o
6 0 4 31101.10 29733.35 1497.84 o
1 1 4 477.06 623.18 75.64 o
3 1 4 570.69 375.16 99.04 o
5 1 4 329.01 219.98 171.53 o
0 2 4 4398.89 3903.62 291.01 o
2 2 4 9939.20 9341.04 254.75 o
4 2 4 2056.74 1667.85 427.95 o
6 2 4 3131.92 3585.08 441.68 o
1 3 4 81905.27 82453.76 886.38 o
3 3 4 60431.42 61581.03 736.56 o
5 3 4 38622.55 38124.18 1176.76 o
0 4 4 73526.41 76429.19 1223.38 o
2 4 4 4825.28 4997.33 201.77 o
4 4 4 41443.08 40909.85 796.75 o
6 4 4 2728.99 2740.31 419.72 o
1 5 4 2069.55 2343.11 142.42 o
3 5 4 1362.32 1488.41 126.69 o
5 5 4 1433.21 1197.75 244.21 o
0 6 4 2979.38 3010.26 327.38 o
2 6 4 25628.79 26444.84 427.02 o
4 6 4 1966.35 2091.24 203.86 o
6 6 4 9630.98 8268.99 697.81 o
1 7 4 133950.58 131337.06 1293.38 o
3 7 4 102376.51 104261.38 1105.26 o
5 7 4 67361.88 70382.52 1764.81 o
0 8 4 58095.23 55073.83 1057.08 o
2 8 4 18.36 112.39 76.60 o
4 8 4 34361.92 36293.82 797.52 o
6 8 4 196.34 327.45 283.36 o
1 9 4 22778.08 21506.65 448.96 o
3 9 4 17554.92 17592.13 360.98 o
5 9 4 11211.26 12333.48 658.71 o
0 10 4 19451.02 18536.40 559.59 o
2 10 4 4006.80 3950.92 203.68 o
4 10 4 11799.92 12338.95 793.40 o
1 11 4 24676.05 24481.35 474.58 o
3 11 4 20882.52 21189.30 416.56 o
5 11 4 14510.79 14668.44 758.55 o
0 12 4 1994.14 1864.58 373.36 o
2 12 4 45126.33 45420.62 692.39 o
4 12 4 839.52 1040.84 301.25 o
1 13 4 673.62 588.26 119.85 o
3 13 4 661.74 582.40 127.85 o
0 14 4 5121.34 4542.69 403.86 o
2 14 4 5495.64 5868.39 351.94 o
4 14 4 3661.42 4152.30 467.85 o
1 15 4 4952.23 5029.64 277.01 o
3 15 4 4331.03 4050.60 377.39 o
0 16 4 419.94 232.24 186.90 o
2 16 4 126.02 287.15 153.93 o
1 17 4 15707.34 15574.99 454.09 o
1 1 5 43161.60 45342.65 614.09 o
3 1 5 31987.67 31738.44 567.26 o
5 1 5 22480.12 20742.05 1269.60 o
0 2 5 21190.88 21273.74 490.67 o
2 2 5 121202.55 117054.62 1312.01 o
4 2 5 13658.81 13086.24 576.52 o
6 2 5 46373.00 45167.46 1439.03 o
1 3 5 8401.73 8611.83 262.15 o
3 3 5 6535.94 6647.48 269.54 o
5 3 5 4674.68 4078.53 458.73 o
0 4 5 46179.70 45526.98 966.87 o
2 4 5 112.25 135.93 93.63 o
4 4 5 25048.81 26734.37 974.17 o
6 4 5 68.91 189.35 272.43 o
1 5 5 36850.77 37725.78 550.22 o
3 5 5 30276.51 31763.91 513.07 o
5 5 5 19242.60 20996.42 877.86 o
0 6 5 44560.98 43966.91 953.10 o
2 6 5 23012.00 23040.57 456.61 o
4 6 5 26320.24 26992.95 660.15 o
6 6 5 6364.35 6051.88 979.54 o
1 7 5 7629.46 7534.13 359.07 o
3 7 5 6784.07 6981.84 374.47 o
5 7 5 3594.61 4290.78 1497.84 o
0 8 5 8676.12 8011.67 631.14 o
2 8 5 494.37 542.06 109.31 o
4 8 5 5420.63 6458.78 508.46 o
1 9 5 48076.08 48306.18 729.24 o
3 9 5 38713.41 37992.09 592.50 o
5 9 5 27205.02 29278.63 1323.22 o
0 10 5 2075.88 1938.75 241.38 o
2 10 5 2147.21 1994.73 171.47 o
4 10 5 967.90 961.18 186.92 o
1 11 5 25.91 -36.53 89.07 o
3 11 5 68.27 278.38 104.80 o
0 12 5 68665.94 66514.80 1324.11 o
2 12 5 11019.27 11288.29 371.02 o
4 12 5 44129.97 44288.66 1728.26 o
1 13 5 20041.62 19130.76 660.11 o
3 13 5 16907.10 17946.17 495.83 o
0 14 5 1008.95 743.66 210.11 o
2 14 5 32039.92 33197.74 691.15 o
1 15 5 931.34 957.60 179.61 o
0 16 5 113.81 183.12 415.26 o
2 0 6 9251.42 9586.04 500.72 o
4 0 6 142272.30 136417.73 4022.78 o
6 0 6 6866.10 7570.04 974.79 o
1 1 6 12935.06 13589.55 825.80 o
3 1 6 10802.23 10869.83 378.91 o
5 1 6 5495.44 4611.99 521.03 o
0 2 6 1667.07 1552.48 229.89 o
2 2 6 7809.02 7833.58 357.26 o
4 2 6 936.37 1065.49 186.47 o
1 3 6 2298.26 2269.26 260.66 o
3 3 6 1838.72 1708.62 184.31 o
5 3 6 1057.50 1351.92 523.06 o
0 4 6 34046.89 34009.73 861.64 o
2 4 6 102423.02 103589.80 1689.88 o
4 4 6 23694.97 24186.34 665.41 o
1 5 6 2153.91 2057.33 186.63 o
3 5 6 1305.30 1263.86 161.81 o
5 5 6 1264.44 1381.61 360.15 o
0 6 6 16273.42 17120.29 606.32 o
2 6 6 1065.56 1104.94 145.67 o
4 6 6 10446.56 10535.34 506.34 o
1 7 6 12128.07 12334.27 373.26 o
3 7 6 9811.80 9803.52 335.82 o
5 7 6 5813.88 7006.49 996.18 o
0 8 6 647.05 559.31 178.07 o
2 8 6 42422.46 40611.80 685.55 o
4 8 6 930.95 765.57 239.95 o
1 9 6 8155.59 8007.05 336.06 o
3 9 6 6461.90 6472.19 302.56 o
0 10 6 3586.85 2768.89 345.98 o
2 10 6 47500.78 48209.97 777.51 o
4 10 6 3088.92 2574.57 319.09 o
1 11 6 780.77 580.47 130.79 o
3 11 6 700.62 709.15 155.63 o
0 12 6 62007.77 60975.70 1299.44 o
2 12 6 697.71 668.46 166.99 o
1 13 6 1702.69 2169.83 216.78 o
0 14 6 32952.91 32571.18 1023.05 o
2 14 6 28317.89 28425.45 614.48 o
1 1 7 18945.00 19041.32 539.91 o
3 1 7 16525.60 16788.45 445.07 o
5 1 7 10410.82 10915.53 835.29 o
0 2 7 2004.89 2091.35 396.71 o
2 2 7 15330.20 15354.41 489.91 o
4 2 7 806.64 1004.77 224.85 o
1 3 7 130.98 454.37 148.44 o
3 3 7 177.09 170.81 124.41 o
5 3 7 187.63 -82.48 334.75 o
0 4 7 1405.99 1319.70 227.85 o
2 4 7 33049.29 32465.83 710.35 o
4 4 7 1091.57 785.45 202.10 o
1 5 7 50063.07 49307.75 990.26 o
3 5 7 39501.16 39062.00 914.47 o
0 6 7 88697.82 89185.81 1689.41 o
2 6 7 55.12 201.04 131.54 o
4 6 7 55719.16 57590.25 1644.93 o
1 7 7 9234.59 8336.90 353.26 o
3 7 7 6640.13 7026.31 432.32 o
0 8 7 7448.98 6463.21 497.37 o
2 8 7 896.97 1033.07 161.67 o
4 8 7 4921.69 4920.83 513.16 o
1 9 7 43759.03 43138.61 758.85 o
3 9 7 36680.64 36638.18 955.52 o
0 10 7 6667.78 6185.08 495.09 o
2 10 7 21846.41 21469.54 701.47 o
1 11 7 2066.00 2059.28 215.35 o
3 11 7 2063.47 2269.81 293.76 o
0 12 7 3271.61 2661.09 361.33 o
2 12 7 3657.13 3147.98 268.09 o
1 13 7 6670.62 6315.23 343.76 o
0 0 8 1550.54 1203.03 504.04 o
2 0 8 95121.95 98277.44 3152.60 o
4 0 8 1557.43 1723.51 594.38 o
1 1 8 25907.86 27752.39 913.51 o
3 1 8 19881.64 20356.27 789.28 o
0 2 8 14130.14 15541.40 1022.34 o
2 2 8 282.49 112.38 147.92 o
4 2 8 8563.73 8752.38 582.77 o
1 3 8 15708.80 15414.63 716.53 o
3 3 8 13419.94 14082.84 754.28 o
0 4 8 31133.73 29395.50 2458.36 o
2 4 8 3295.87 2972.88 274.00 o
4 4 8 20597.96 21246.96 1130.54 o
1 5 8 7347.79 7425.11 402.94 o
3 5 8 6856.18 7403.03 540.70 o
0 6 8 1842.71 1549.35 381.42 o
2 6 8 752.70 757.74 163.27 o
1 7 8 11060.74 10873.99 463.71 o
3 7 8 9892.09 8748.78 526.56 o
0 8 8 3517.62 3430.01 356.28 o
2 8 8 6703.80 5974.01 379.90 o
1 9 8 146.74 106.68 166.23 o
0 10 8 25495.35 27591.64 895.16 o
1 1 9 245.61 35.12 207.91 o
3 1 9 311.82 453.61 357.79 o
2 2 9 9717.93 9211.13 668.66 o
1 3 9 8532.45 9037.70 551.13 o
0 4 9 14421.62 15135.33 1307.64 o
2 4 9 36.66 -191.63 229.65 o
1 5 9 4475.79 4881.56 442.64 o
0 6 9 3229.06 3537.70 1100.79 o
2 6 9 68120.29 68489.84 1510.33 o
1 7 9 1601.35 1329.16 240.09 o