#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2103885.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_2103885_Fobs loop_ _publ_author_name 'Krawczyk, J.' 'Pietraszko, A.' 'Kubiak, R.' '\/Lukaszewicz, K.' _publ_section_title ; Diffuse scattering and short-range order in uranium iodine phthalocyanine [U~1{-~x}Pc~2~]I~2{-~y} and the X-ray structure analysis of crystals with diffuse superstructure reflections ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 384 _journal_page_last 392 _journal_volume 59 _journal_year 2003 _space_group_IT_number 124 _symmetry_space_group_name_Hall '-P 4 2c' _symmetry_space_group_name_H-M 'P 4/m c c' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 13.9950 _cell_length_b 13.9930 _cell_length_c 6.5130 _exptl_crystal_F_000 715.82 _reflns_d_resolution_high 0.7201 _[local]_cod_data_source_file ck0017IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' U1914 in P4/mcc' _shelx_refln_list_code 3 _shelx_F_calc_maximum 218.89 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' '-y, x, z' 'y, -x, z' '-x, y, z+1/2' 'x, -y, z+1/2' 'y, x, z+1/2' '-y, -x, z+1/2' '-x, -y, -z' 'x, y, -z' 'y, -x, -z' '-y, x, -z' 'x, -y, -z-1/2' '-x, y, -z-1/2' '-y, -x, -z-1/2' 'y, x, -z-1/2' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_meas _refln_F_sigma _refln_A_calc _refln_B_calc 0 2 0 103.4685 1.4522 97.4306 0.0000 1 2 0 38.7397 0.1665 34.7223 0.0000 2 2 0 127.3896 0.7351 122.4342 0.0000 0 3 0 60.5894 0.3333 57.4142 0.0000 1 3 0 139.6995 1.4865 134.3496 0.0000 2 3 0 50.8143 0.2618 48.8807 0.0000 3 3 0 171.2951 0.6724 168.4561 0.0000 0 4 0 141.5949 4.1729 145.7106 0.0000 1 4 0 20.6413 0.2968 19.5806 0.0000 2 4 0 133.7202 2.8126 135.4809 0.0000 3 4 0 5.2020 0.4646 -5.2514 0.0000 4 4 0 109.9024 0.5516 109.1864 0.0000 0 5 0 12.3465 0.3622 11.3729 0.0000 1 5 0 150.7917 3.0819 154.7016 0.0000 2 5 0 11.8840 0.2589 -11.9500 0.0000 3 5 0 120.2573 1.6558 122.5047 0.0000 4 5 0 6.9610 0.3777 -7.0259 0.0000 5 5 0 140.4315 0.6259 134.6063 0.0000 0 6 0 63.9882 1.7238 67.1199 0.0000 1 6 0 15.6670 0.4254 14.7996 0.0000 2 6 0 131.0675 2.0072 132.9327 0.0000 3 6 0 33.2488 0.4080 32.8722 0.0000 4 6 0 126.2646 1.4154 124.1205 0.0000 5 6 0 5.5736 0.4978 -5.5158 0.0000 6 6 0 106.1557 0.6708 105.5896 0.0000 0 7 0 12.2919 0.4723 -12.8665 0.0000 1 7 0 112.3583 2.6902 115.7116 0.0000 2 7 0 12.3056 0.3177 12.7497 0.0000 3 7 0 72.6375 1.0203 75.8403 0.0000 4 7 0 1.1265 1.2247 -1.1483 0.0000 5 7 0 91.2170 1.7974 92.6017 0.0000 6 7 0 4.6651 0.6141 -4.9458 0.0000 7 7 0 84.0025 0.5011 83.3645 0.0000 0 8 0 97.7401 4.2342 103.9127 0.0000 1 8 0 3.6436 0.6985 -3.8272 0.0000 2 8 0 114.3958 2.4188 117.9095 0.0000 3 8 0 2.8103 0.9327 -2.8652 0.0000 4 8 0 84.7877 1.5351 86.9340 0.0000 5 8 0 3.6886 0.7707 -3.8500 0.0000 6 8 0 85.8926 0.9568 86.7412 0.0000 7 8 0 12.4192 0.4004 13.5304 0.0000 8 8 0 33.2326 0.4560 33.8529 0.0000 0 9 0 16.1782 0.4438 16.5432 0.0000 1 9 0 96.4695 1.6165 98.9190 0.0000 2 9 0 14.2025 0.3036 -14.0408 0.0000 3 9 0 95.3656 1.9167 96.0575 0.0000 4 9 0 10.5757 0.3515 -10.7761 0.0000 5 9 0 93.9729 1.2445 94.1739 0.0000 6 9 0 13.9633 0.3566 -13.9725 0.0000 7 9 0 60.8273 1.0152 60.6659 0.0000 8 9 0 6.2601 0.6599 7.1979 0.0000 9 9 0 58.8815 1.8376 61.5052 0.0000 0 10 0 66.4549 1.5260 68.5840 0.0000 1 10 0 8.1396 0.4811 -8.3296 0.0000 2 10 0 77.4484 1.2024 78.8295 0.0000 3 10 0 25.8611 0.3127 -25.9913 0.0000 4 10 0 113.9254 1.8005 113.6032 0.0000 5 10 0 6.9287 0.5765 -6.6057 0.0000 6 10 0 40.1624 0.7938 41.5934 0.0000 7 10 0 20.6205 0.3954 22.7585 0.0000 8 10 0 62.0588 1.0074 62.5952 0.0000 9 10 0 19.6798 0.4351 -18.9160 0.0000 10 10 0 55.1621 1.4043 55.5503 0.0000 0 11 0 7.1394 0.7552 8.0017 0.0000 1 11 0 57.0333 0.7972 58.9274 0.0000 2 11 0 15.1859 0.3873 17.1439 0.0000 3 11 0 68.4693 1.2392 70.2628 0.0000 4 11 0 13.4930 0.4350 -13.2071 0.0000 5 11 0 67.1617 0.9852 67.4455 0.0000 6 11 0 9.5760 0.5014 -8.9756 0.0000 7 11 0 55.2175 0.8266 55.2857 0.0000 8 11 0 7.0396 0.5967 -7.3913 0.0000 9 11 0 51.8012 0.9363 52.2101 0.0000 10 11 0 14.5948 0.4726 -14.1239 0.0000 11 11 0 36.4881 0.9321 37.2067 0.0000 0 12 0 77.9821 1.8435 79.0785 0.0000 1 12 0 12.9438 0.4757 14.9727 0.0000 2 12 0 31.7044 0.4155 32.6300 0.0000 3 12 0 2.6743 1.3945 3.0095 0.0000 4 12 0 64.2497 0.9357 64.8546 0.0000 5 12 0 17.3913 0.3885 -16.3865 0.0000 6 12 0 55.7568 0.7929 55.5702 0.0000 7 12 0 13.8532 0.5190 -13.6794 0.0000 8 12 0 49.2008 0.8532 50.3449 0.0000 9 12 0 8.9104 0.6184 -8.8513 0.0000 10 12 0 43.9776 0.6844 43.5556 0.0000 11 12 0 1.0230 1.7175 0.8734 0.0000 12 12 0 27.1556 0.7457 27.2245 0.0000 0 13 0 42.3899 0.6538 -41.5609 0.0000 1 13 0 61.4825 0.6530 61.9255 0.0000 2 13 0 1.2947 1.5829 1.6176 0.0000 3 13 0 46.7772 0.5640 45.6361 0.0000 4 13 0 3.7661 1.0883 -3.8384 0.0000 5 13 0 51.1979 0.6184 50.5975 0.0000 6 13 0 2.5435 1.6412 3.1432 0.0000 7 13 0 48.0137 0.6729 48.0359 0.0000 8 13 0 10.0709 0.6099 -10.1993 0.0000 9 13 0 36.5815 0.6352 36.8437 0.0000 10 13 0 4.7779 0.8883 -4.9671 0.0000 11 13 0 31.6704 0.6044 32.1471 0.0000 12 13 0 11.7772 0.7110 -11.5086 0.0000 13 13 0 40.1759 1.1418 34.3997 0.0000 0 14 0 63.2058 0.4968 62.0450 0.0000 1 14 0 14.9530 0.4887 -14.7437 0.0000 2 14 0 57.7929 0.5330 55.7751 0.0000 3 14 0 3.6786 1.2642 -3.6038 0.0000 4 14 0 42.3201 0.5420 41.6671 0.0000 5 14 0 9.0019 0.6609 -8.7927 0.0000 6 14 0 46.4656 0.6365 45.5274 0.0000 7 14 0 11.2068 0.6318 -11.2884 0.0000 8 14 0 41.6331 0.5595 40.7752 0.0000 9 14 0 12.5975 0.5850 -12.2120 0.0000 10 14 0 35.3412 0.5873 34.4954 0.0000 11 14 0 10.0772 0.9904 -8.9361 0.0000 12 14 0 21.6094 1.4368 22.9807 0.0000 13 14 0 14.1615 1.5500 -12.5384 0.0000 0 15 0 10.8468 0.8272 -10.3009 0.0000 1 15 0 45.3084 0.4597 44.6702 0.0000 2 15 0 9.5515 0.7178 -8.6836 0.0000 3 15 0 47.1218 0.4901 45.4187 0.0000 4 15 0 7.3562 0.7900 -7.7113 0.0000 5 15 0 41.4040 0.5409 40.7640 0.0000 6 15 0 11.1906 0.6263 -11.1001 0.0000 7 15 0 34.2492 0.3873 34.3890 0.0000 8 15 0 8.4370 0.8502 -8.7377 0.0000 9 15 0 31.4083 0.6778 30.5694 0.0000 10 15 0 9.3791 1.5312 -9.3021 0.0000 11 15 0 20.0321 1.6002 21.0208 0.0000 12 15 0 0.3171 2.6840 0.2615 0.0000 0 16 0 41.2448 0.6752 41.2260 0.0000 1 16 0 5.0020 1.2709 -5.8220 0.0000 2 16 0 32.5018 1.5415 33.8366 0.0000 3 16 0 7.2963 0.9494 -7.1216 0.0000 4 16 0 28.6006 0.4456 29.2811 0.0000 5 16 0 8.0248 0.8042 -7.9311 0.0000 6 16 0 34.8831 0.4894 33.5822 0.0000 7 16 0 7.1236 1.1136 -7.3545 0.0000 8 16 0 26.5271 0.8220 26.1048 0.0000 9 16 0 1.2243 2.7006 -0.9639 0.0000 10 16 0 26.2571 1.2791 25.1906 0.0000 11 16 0 2.9428 2.8770 -3.0228 0.0000 0 17 0 6.3714 1.3828 -6.4489 0.0000 1 17 0 33.9628 0.5065 32.6109 0.0000 2 17 0 8.8152 0.8807 -9.9404 0.0000 3 17 0 34.3553 0.4851 32.8207 0.0000 4 17 0 5.4109 1.0702 -5.9938 0.0000 5 17 0 27.4771 0.7357 26.7839 0.0000 6 17 0 4.1498 2.0870 3.4567 0.0000 7 17 0 16.4368 1.1995 18.6149 0.0000 8 17 0 9.8922 1.6306 -9.1841 0.0000 9 17 0 26.9536 1.1187 25.1410 0.0000 0 18 0 29.7963 1.0027 28.6608 0.0000 1 18 0 16.2629 0.8150 -15.0798 0.0000 2 18 0 38.3691 0.8179 35.6346 0.0000 3 18 0 4.7316 1.4964 -5.9826 0.0000 4 18 0 21.3956 1.2444 21.0469 0.0000 5 18 0 4.6089 3.2589 -3.7437 0.0000 6 18 0 22.5380 1.2801 22.0383 0.0000 7 18 0 6.2716 1.9258 -6.8111 0.0000 0 19 0 1.2238 3.4544 -1.8627 0.0000 1 19 0 21.6100 1.2846 22.8584 0.0000 2 19 0 8.8915 1.9189 -9.0416 0.0000 3 19 0 22.5109 1.2601 22.2362 0.0000 4 19 0 6.9657 2.0690 -6.7501 0.0000 1 2 1 84.6010 0.3659 -84.1275 0.0000 1 3 1 23.7421 0.1163 -24.3297 0.0000 2 3 1 13.6328 0.1438 13.6582 0.0000 1 4 1 8.4203 0.2714 -7.7798 0.0000 2 4 1 3.3468 0.3062 -3.0066 0.0000 3 4 1 18.9603 0.1271 -18.8183 0.0000 1 5 1 12.5954 0.1814 12.0093 0.0000 2 5 1 10.4494 0.2069 11.3345 0.0000 3 5 1 40.4552 0.3033 40.4168 0.0000 4 5 1 46.0846 0.3789 -44.3756 0.0000 1 6 1 42.9691 0.3831 -41.1508 0.0000 2 6 1 36.3827 0.2872 36.7526 0.0000 3 6 1 23.9098 0.1994 -24.2146 0.0000 4 6 1 11.4282 0.1831 10.9915 0.0000 5 6 1 3.8131 0.3451 3.5618 0.0000 1 7 1 22.6083 0.4196 20.8011 0.0000 2 7 1 33.8201 0.2672 -31.3749 0.0000 3 7 1 4.7804 0.3357 -4.8505 0.0000 4 7 1 15.8265 0.2584 14.8803 0.0000 5 7 1 14.1805 0.1947 14.4409 0.0000 6 7 1 13.6954 0.2718 -14.4176 0.0000 1 8 1 4.9773 0.4211 4.5448 0.0000 2 8 1 6.2979 0.5203 -6.1653 0.0000 3 8 1 17.8662 0.2159 17.4363 0.0000 4 8 1 30.7971 0.2791 -30.6788 0.0000 5 8 1 4.8468 0.4393 5.2447 0.0000 6 8 1 2.3974 0.5878 1.0648 0.0000 7 8 1 8.6694 0.3112 -9.3962 0.0000 1 9 1 13.1176 0.2416 13.1159 0.0000 2 9 1 5.7859 0.3475 6.0140 0.0000 3 9 1 11.2048 0.2314 -10.8838 0.0000 4 9 1 4.1122 0.4302 3.6796 0.0000 5 9 1 20.4443 0.3260 20.7937 0.0000 6 9 1 4.1980 0.4528 -5.3259 0.0000 7 9 1 11.7120 0.2628 -12.4221 0.0000 8 9 1 16.5371 0.3379 16.5411 0.0000 1 10 1 8.9255 0.3109 10.6020 0.0000 2 10 1 4.0148 0.4856 5.5193 0.0000 3 10 1 3.2292 0.5030 -3.4781 0.0000 4 10 1 2.6158 0.6012 -1.6875 0.0000 5 10 1 6.7960 0.3708 -7.0285 0.0000 6 10 1 8.0439 0.3379 9.0144 0.0000 7 10 1 3.6476 0.5613 3.6288 0.0000 8 10 1 20.9448 0.2422 -22.1725 0.0000 9 10 1 13.9067 0.3828 14.9423 0.0000 1 11 1 17.2279 0.3856 -17.8259 0.0000 2 11 1 5.4009 0.4653 -5.1024 0.0000 3 11 1 18.3115 0.2496 -19.2853 0.0000 4 11 1 23.0372 0.2390 23.8918 0.0000 5 11 1 14.5215 0.2730 -16.2005 0.0000 6 11 1 6.5650 0.4138 -7.3965 0.0000 7 11 1 11.6458 0.3504 12.4227 0.0000 8 11 1 5.6736 0.5033 6.7356 0.0000 9 11 1 2.7436 0.7886 -0.2395 0.0000 10 11 1 3.1542 0.7780 -2.8590 0.0000 1 12 1 2.7129 0.7621 0.0165 0.0000 2 12 1 2.0303 0.9552 -2.1318 0.0000 3 12 1 21.3342 0.2623 22.0039 0.0000 4 12 1 2.6049 0.7292 2.5824 0.0000 5 12 1 12.5476 0.3156 -13.2478 0.0000 6 12 1 11.3006 0.3452 11.3338 0.0000 7 12 1 3.0810 0.7944 -2.1079 0.0000 8 12 1 3.1527 0.7232 -3.2899 0.0000 9 12 1 3.3008 0.8532 -2.9676 0.0000 10 12 1 3.0647 0.8240 -1.3754 0.0000 11 12 1 4.5753 0.6014 4.7437 0.0000 1 13 1 8.1148 0.4409 7.4441 0.0000 2 13 1 2.3401 0.9049 0.6834 0.0000 3 13 1 2.6100 0.9145 0.5976 0.0000 4 13 1 6.8116 0.5186 -8.4009 0.0000 5 13 1 4.0914 0.6415 5.5768 0.0000 6 13 1 2.4021 0.8980 -0.9306 0.0000 7 13 1 3.8030 0.7454 4.6590 0.0000 8 13 1 5.3386 0.6283 -6.5698 0.0000 9 13 1 4.0685 0.6652 -2.8488 0.0000 10 13 1 3.1707 0.7551 2.6272 0.0000 11 13 1 3.6452 0.8275 -1.9468 0.0000 12 13 1 4.2072 0.8400 3.3041 0.0000 1 14 1 3.2722 0.8692 -0.5741 0.0000 2 14 1 2.7700 0.9855 -3.3626 0.0000 3 14 1 3.3430 0.8148 -3.7349 0.0000 4 14 1 2.9991 0.9254 3.9310 0.0000 5 14 1 8.4500 0.5042 -9.2028 0.0000 6 14 1 4.0696 0.7312 3.5747 0.0000 7 14 1 3.4122 0.8027 -2.2395 0.0000 8 14 1 3.1952 0.7407 -0.1744 0.0000 9 14 1 5.1253 0.5919 5.4599 0.0000 10 14 1 3.5397 0.9154 -2.3440 0.0000 11 14 1 4.0231 1.0698 2.0128 0.0000 12 14 1 3.5467 1.7221 -0.0356 0.0000 13 14 1 4.0272 1.4945 1.6363 0.0000 1 15 1 3.0747 1.0084 2.5325 0.0000 2 15 1 4.9650 0.7272 -4.8367 0.0000 3 15 1 3.7898 0.8068 4.4598 0.0000 4 15 1 2.7296 1.0396 0.5281 0.0000 5 15 1 2.9208 0.9263 -0.6403 0.0000 6 15 1 3.0822 0.7939 1.8621 0.0000 7 15 1 6.1163 0.5861 5.8157 0.0000 8 15 1 3.6989 0.8655 -3.3755 0.0000 9 15 1 4.3334 0.8281 -3.6213 0.0000 10 15 1 8.2154 0.7572 8.8713 0.0000 11 15 1 4.2693 1.7324 -4.3552 0.0000 12 15 1 3.3552 2.1175 -1.7122 0.0000 1 16 1 3.6508 0.9092 3.6853 0.0000 2 16 1 8.9684 0.5044 -8.9084 0.0000 3 16 1 5.0760 0.7014 4.2664 0.0000 4 16 1 2.7656 0.9986 1.3378 0.0000 5 16 1 3.1402 0.8658 1.4891 0.0000 6 16 1 3.8414 1.0005 -1.9751 0.0000 7 16 1 4.1152 1.0286 -2.3989 0.0000 8 16 1 3.8769 1.3921 -0.2050 0.0000 9 16 1 6.2665 1.3162 5.3367 0.0000 10 16 1 3.0629 1.9016 -2.5336 0.0000 1 17 1 3.7850 1.0676 0.2799 0.0000 2 17 1 7.1483 0.8211 7.2187 0.0000 3 17 1 3.6074 1.2109 -0.4431 0.0000 4 17 1 4.7480 1.1369 -2.9443 0.0000 5 17 1 3.8372 1.3049 -0.6483 0.0000 6 17 1 4.0323 1.9867 0.0375 0.0000 7 17 1 3.5822 2.0732 -1.0091 0.0000 8 17 1 4.3787 2.2473 -1.0763 0.0000 9 17 1 4.2180 1.7869 -2.7604 0.0000 1 18 1 3.2688 1.7405 -0.7188 0.0000 2 18 1 3.4935 1.6716 -2.0151 0.0000 3 18 1 3.9328 3.0901 0.6675 0.0000 4 18 1 4.1209 2.1419 -3.5989 0.0000 5 18 1 4.9760 2.7851 2.8149 0.0000 6 18 1 3.5806 2.5852 1.7458 0.0000 7 18 1 2.1469 2.2870 1.4207 0.0000 1 19 1 8.8732 1.4888 7.2595 0.0000 2 19 1 5.4865 2.3162 -5.5279 0.0000 3 19 1 3.8543 2.7921 -2.8547 0.0000 0 0 2 210.0361 1.6931 206.5109 0.0000 0 1 2 86.1071 0.2733 -81.7151 0.0000 1 1 2 136.5439 0.4249 -133.7319 0.0000 0 2 2 183.8049 0.4649 -179.1149 0.0000 1 2 2 15.8940 0.1183 15.8610 0.0000 2 2 2 155.4854 0.5658 -152.0101 0.0000 0 3 2 28.5243 0.1643 29.1257 0.0000 1 3 2 142.6303 0.4241 -140.9584 0.0000 2 3 2 24.5529 0.1206 24.7357 0.0000 3 3 2 102.8901 0.5589 -100.3113 0.0000 0 4 2 119.1727 0.4522 -116.9270 0.0000 1 4 2 5.7308 0.3015 5.7481 0.0000 2 4 2 117.6577 0.6895 -117.4193 0.0000 3 4 2 7.6307 0.2553 -7.7729 0.0000 4 4 2 118.9275 1.0593 -117.7497 0.0000 0 5 2 4.9705 0.4749 4.8377 0.0000 1 5 2 94.5894 0.4227 -94.5941 0.0000 2 5 2 12.6293 0.1740 -12.5992 0.0000 3 5 2 108.1025 0.6433 -106.1350 0.0000 4 5 2 6.1011 1.0308 -4.8259 0.0000 5 5 2 73.5351 0.7280 -75.4624 0.0000 0 6 2 144.8194 1.1163 -143.8655 0.0000 1 6 2 10.0308 0.2196 9.7638 0.0000 2 6 2 91.2547 0.5726 -91.3601 0.0000 3 6 2 26.7378 0.2001 26.7679 0.0000 4 6 2 80.7550 0.7314 -82.7925 0.0000 5 6 2 1.0197 1.1849 -1.0299 0.0000 6 6 2 75.5516 0.8780 -75.2359 0.0000 0 7 2 6.6231 0.4480 -6.8447 0.0000 1 7 2 88.7945 0.4597 -90.5744 0.0000 2 7 2 13.5253 0.2029 13.3765 0.0000 3 7 2 115.0202 0.9980 -113.6776 0.0000 4 7 2 5.4698 0.3773 5.4357 0.0000 5 7 2 83.8539 0.7417 -83.6788 0.0000 6 7 2 3.6738 0.5905 3.5489 0.0000 7 7 2 70.9023 0.9902 -71.0874 0.0000 0 8 2 83.5036 0.9945 -84.1431 0.0000 1 8 2 1.0250 1.1722 1.0908 0.0000 2 8 2 68.7969 0.5270 -70.0686 0.0000 3 8 2 5.0454 0.4400 5.4052 0.0000 4 8 2 83.4952 0.6907 -84.0637 0.0000 5 8 2 4.5537 0.4926 4.5624 0.0000 6 8 2 64.6645 0.7219 -64.7245 0.0000 7 8 2 21.6684 0.2757 21.2748 0.0000 8 8 2 91.5075 1.5561 -91.3738 0.0000 0 9 2 21.5780 0.3231 20.3632 0.0000 1 9 2 70.9475 0.5908 -71.4221 0.0000 2 9 2 4.1717 0.5761 -4.5786 0.0000 3 9 2 64.1821 0.7163 -66.1432 0.0000 4 9 2 0.4733 1.2156 -0.5438 0.0000 5 9 2 54.5243 0.5454 -55.2534 0.0000 6 9 2 0.4028 1.2277 -0.4469 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