#------------------------------------------------------------------------------ #$Date: 2019-01-16 05:20:34 +0200 (Wed, 16 Jan 2019) $ #$Revision: 213102 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/24/28/2242802.cif $ #------------------------------------------------------------------------------ # # 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_2242802 loop_ _publ_author_name 'Meundaeng, Natthaya' 'Rujiwatra, Apinpus' 'Prior, Timothy J.' _publ_section_title ; Crystal structure of (1,3-thiazole-2-carboxylato-\kN)(1,3-thiazole-2-carboxylic acid-\kN)silver(I) ; _journal_coeditor_code NK2248 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first 185 _journal_page_last 188 _journal_paper_doi 10.1107/S2056989019000124 _journal_volume 75 _journal_year 2019 _chemical_formula_iupac ; [Ag (C4 H2 N O2 S) (C4 H3 N O2 S)] ; _chemical_formula_moiety ; C8 H5 Ag N2 O4 S2 ; _chemical_formula_sum 'C8 H5 Ag N2 O4 S2' _chemical_formula_weight 365.13 _chemical_name_systematic ; (1,3-Thiazole-2-carboxylato-\kN)(1,3-thiazole-2-carboxylic acid-\kN)silver(I) ; _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2014/7 _cell_angle_alpha 90 _cell_angle_beta 98.303(13) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 5.8613(9) _cell_length_b 5.0180(6) _cell_length_c 18.278(3) _cell_measurement_reflns_used 3235 _cell_measurement_temperature 150(2) _cell_measurement_theta_max 34.2 _cell_measurement_theta_min 3.5 _cell_volume 531.96(14) _computing_cell_refinement ; X-AREA (Stoe & Cie, 2002) ; _computing_data_collection ; X-AREA (Stoe & Cie, 2002) ; _computing_data_reduction ; SORTAV (Blessing, 1995) ; _computing_molecular_graphics ; ORTEP-3 for Windows (Farrugia, 2012) and CrystalMaker (Palmer, 2014) ; _computing_publication_material ; WinGX (Farrugia, 2012) ; _computing_structure_refinement ; SHELXL2014/7 (Sheldrick, 2015b) ; _computing_structure_solution ; SHELXT (Sheldrick, 2015a) ; _diffrn_ambient_temperature 150(2) _diffrn_detector_area_resol_mean 6.67 _diffrn_measured_fraction_theta_full 0.990 _diffrn_measured_fraction_theta_max 0.994 _diffrn_measurement_device_type 'Stoe IPDS2' _diffrn_measurement_method \w-scans _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0257 _diffrn_reflns_av_unetI/netI 0.0348 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_number 3482 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 30.998 _diffrn_reflns_theta_min 3.513 _exptl_absorpt_coefficient_mu 2.289 _exptl_absorpt_correction_T_max 0.927 _exptl_absorpt_correction_T_min 0.868 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (SORTAV; Blessing, 1995) ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 2.280 _exptl_crystal_description block _exptl_crystal_F_000 356 _exptl_crystal_size_max 0.250 _exptl_crystal_size_mid 0.180 _exptl_crystal_size_min 0.100 _refine_diff_density_max 0.450 _refine_diff_density_min -0.335 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.899 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 82 _refine_ls_number_reflns 1691 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 0.899 _refine_ls_R_factor_all 0.0304 _refine_ls_R_factor_gt 0.0198 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0208P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0418 _refine_ls_wR_factor_ref 0.0437 _reflns_number_gt 1354 _reflns_number_total 1691 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file nk2248sup1.cif _cod_data_source_block I _cod_original_cell_volume 531.94(14) _cod_database_code 2242802 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.598 _shelx_estimated_absorpt_t_max 0.803 _shelx_hkl_file ; 9 1 -1 215.015 20.7594 1 9 1 -2 5.44632 19.5935 1 9 1 -3 82.6654 25.7784 1 9 1 -4 19.3458 19.3934 1 9 1 -5 49.3039 25.0712 1 9 1 -6 30.2236 19.0445 1 9 1 -7 288.757 26.1411 1 9 1 -8 114.416 20.0671 1 9 1 -9 255.29 21.1055 1 9 0 -1 2.2692 18.385 1 9 0 -2 311.524 26.6268 1 9 0 -3 3.17326 19.5209 1 9 0 -4-14.4182 25.3143 1 9 0 -5 9.79662 18.4545 1 9 0 -6 51.101 25.4929 1 9 0 -7 7.41583 19.4418 1 9 0 -8 395.751 21.3536 1 9 0 -9-12.2757 26.6806 1 9 0 -10 152.546 20.1448 1 9 -1 0 14.0151 27.804 1 9 -1 -1 207.058 21.1203 1 9 -1 -2 7.84561 19.1083 1 9 -1 -3 62.5497 23.8267 1 9 -1 -4 23.841 19.4672 1 9 -1 -5 44.2994 19.6093 1 9 -1 -6 20.2223 22.7424 1 9 -1 -7 325.615 22.7656 1 9 -1 -8 101.272 24.997 1 9 -1 -9 261.961 28.0464 1 -8 -3 1 179.326 22.6378 1 8 3 -1 160.666 17.1013 1 -8 -3 2-9.08005 18.1376 1 8 3 -2 6.29345 16.3482 1 -8 -3 3 205.645 19.0938 1 8 3 -3 212.323 22.1043 1 -8 -3 4-0.50071 17.9906 1 8 3 -4 20.6848 17.2174 1 -8 -3 5 100.155 21.9393 1 8 3 -5 100.197 23.9421 1 -8 -3 6-2.07058 17.6114 1 8 3 -6 4.63327 16.7713 1 -8 -3 7 237.011 25.3546 1 8 3 -7 246.36 23.7275 1 8 3 -8-9.09822 17.9426 1 -8 -3 8 3.02787 18.9562 1 -8 -3 9-5.61274 18.6745 1 8 3 -9 7.74081 21.4694 1 8 3 -10-6.65028 18.2109 1 -8 -3 10 9.17171 25.8978 1 -8 -3 11 375.123 26.3608 1 8 3 -11 409.359 19.4519 1 -8 -3 12 9.01269 20.9242 1 8 3 -12 5.68771 24.7353 1 -8 -2 1 121.155 16.9705 1 8 2 -1 131.881 21.1465 1 8 2 -2 310.424 16.5922 1 -8 -2 2 319.217 24.0942 1 8 2 -3 18.3559 21.1325 1 -8 -2 3 16.1373 16.7697 1 8 2 -4 131.704 15.6935 1 -8 -2 4 140.207 22.193 1 8 2 -5 4.7679 21.0055 1 -8 -2 5 13.7783 15.8482 1 8 2 -6 272.413 16.1965 1 -8 -2 6 258.929 16.9187 1 -8 -2 7 37.5745 20.9379 1 8 2 -7 10.2681 21.1887 1 8 2 -8 134.575 15.5026 1 -8 -2 8 162.644 17.684 1 -8 -2 9 6.51869 16.8116 1 8 2 -9 21.7287 15.5443 1 8 2 -10 202.343 21.9824 1 -8 -2 10 189.151 23.182 1 -8 -2 11 138.793 18.1812 1 8 2 -11 135.15 16.3638 1 -8 -2 12 622.723 22.5737 1 8 2 -12 664.661 20.9607 1 8 2 -13 38.565 17.8489 1 -8 -2 13 29.3029 18.9352 1 8 2 -14 194.284 25.0295 1 -8 -2 14 180.907 20.3485 1 -8 -2 15-19.8201 24.1791 1 8 2 -15 14.0261 24.4572 1 -8 -2 16 10.2096 26.5763 1 8 1 -1 171.155 20.1844 1 8 1 -2 70.3409 14.5342 1 8 1 -3 242.518 20.4617 1 8 1 -4 -11.274 14.1527 1 8 1 -5 346.336 21.0941 1 8 1 -6 5.76115 14.0026 1 -8 -1 6-0.37844 15.2324 1 -8 -1 7 121.04 15.9864 1 8 1 -7 96.8421 14.4446 1 8 1 -8 192.798 19.561 1 -8 -1 8 203.294 22.5245 1 8 1 -9 436.026 16.9483 1 -8 -1 9 404.853 18.9101 1 -8 -1 10 4.19847 17.0665 1 8 1 -10 8.76786 15.0076 1 8 1 -11 297.802 20.0697 1 -8 -1 11 291.334 22.6796 1 8 1 -12-3.19371 20.0077 1 -8 -1 12 7.39239 23.8299 1 8 1 -13 258.98 21.3747 1 -8 -1 13 256.071 24.8319 1 8 1 -14 13.9624 16.3583 1 -8 -1 14 11.1735 23.1161 1 -8 -1 15 326.568 25.1793 1 8 1 -15 383.884 19.6293 1 -8 -1 16 8.15368 25.8328 1 8 1 -16 51.7522 18.4053 1 -8 -1 17-12.4676 27.5292 1 8 1 -17 97.7717 19.2233 1 8 0 -1-5.00708 19.5122 1 8 0 -2 68.9598 14.2904 1 8 0 -3-8.35795 19.4385 1 8 0 -4 828.696 23.5712 1 8 0 -5 0.39332 16.8033 1 8 0 -6 46.5196 17.6452 1 8 0 -7 1.92782 13.8848 1 8 0 -8 243.322 15.6073 1 8 0 -9 4.07171 19.3713 1 8 0 -10 495.716 20.9702 1 8 0 -11-0.75757 14.2979 1 8 0 -12 50.7582 16.0045 1 8 0 -13 15.0224 15.684 1 8 0 -14 384.115 17.9648 1 8 0 -15 4.7524 17.5416 1 8 0 -16 52.7149 17.929 1 8 0 -17-6.01567 23.3431 1 8 -1 0 87.7695 19.8066 1 8 -1 -1 168.928 16.0956 1 8 -1 -2 87.4804 19.5329 1 8 -1 -3 244.467 16.5074 1 8 -1 -4-3.67159 19.0257 1 8 -1 -5 357.555 17.3833 1 8 -1 -6 17.8997 15.0846 1 8 -1 -7 106.707 19.9933 1 8 -1 -8 227.697 15.648 1 8 -1 -9 420.893 18.3625 1 8 -1 -10 -0.1435 15.377 1 8 -1 -11 288.709 17.2184 1 8 -1 -12 14.6099 15.7744 1 8 -1 -13 276.598 17.5729 1 8 -1 -14 10.4414 17.2696 1 8 -1 -15 355.785 19.819 1 8 -1 -16 24.8067 24.3755 1 8 -1 -17 91.8578 23.5809 1 8 -2 0 63.4967 16.2367 1 8 -2 -1 152.559 21.0321 1 8 -2 -2 352.818 20.2047 1 8 -2 -3 0.86759 20.3585 1 8 -2 -4 135.345 16.6042 1 8 -2 -5 23.1525 15.8471 1 8 -2 -6 303.431 23.1432 1 8 -2 -7 25.7632 19.9846 1 8 -2 -8 165.401 16.6854 1 8 -2 -9 25.7033 16.025 1 8 -2 -10 198.724 17.2552 1 8 -2 -11 139.188 17.6052 1 8 -2 -12 659.976 22.388 1 8 -2 -13 29.7324 18.2333 1 8 -2 -14 176.818 23.2085 1 8 -2 -15 19.5652 26.8985 1 8 -2 -16 164.124 21.4769 1 8 -3 0 24.5577 24.4072 1 8 -3 -1 188.513 19.9463 1 8 -3 -2 15.1388 23.6059 1 8 -3 -3 238.875 20.5557 1 8 -3 -4 -6.2416 24.7218 1 8 -3 -5 98.1818 18.7152 1 8 -3 -6 12.0882 17.6603 1 8 -3 -7 259.246 25.3728 1 8 -3 -8 10.1243 23.7971 1 8 -3 -9 9.55714 22.9336 1 8 -3 -10 13.8735 23.0095 1 8 -3 -11 388.434 25.9767 1 8 -3 -12 -11.58 26.7198 1 8 -3 -13 208.882 29.089 1 7 5 -1 86.835 20.2136 1 -7 -5 1 85.2352 25.6072 1 -7 -5 2 17.7453 19.4183 1 7 5 -2 7.00345 20.0102 1 7 5 -3 -2.8637 26.1711 1 -7 -5 3-13.0219 25.5081 1 -7 -5 4-15.0285 17.758 1 7 5 -4 5.43346 18.1586 1 7 5 -5 101.005 18.933 1 -7 -5 5 67.8713 26.7982 1 -7 -5 6 8.3914 19.9787 1 7 5 -6 11.7075 25.3669 1 -7 -5 7 143.092 25.6215 1 7 5 -7 58.5219 20.243 1 -7 -4 1 26.2907 22.0372 1 7 4 -1 26.997 15.4214 1 -7 -4 2 62.7476 16.155 1 7 4 -2 44.7665 20.7693 1 -7 -4 3 23.8123 15.7131 1 7 4 -3 30.2508 15.8036 1 7 4 -4 253.171 20.5791 1 -7 -4 4 258.397 16.83 1 7 4 -5 42.262 15.3263 1 -7 -4 5 33.3286 14.9158 1 -7 -4 6 278.559 16.8454 1 7 4 -6 258.646 16.4812 1 7 4 -7 21.3179 15.6481 1 -7 -4 7 21.8103 18.8905 1 7 4 -8 244.61 16.6887 1 -7 -4 8 247.379 17.9037 1 -7 -4 9 16.1053 21.4979 1 7 4 -9 2.93214 16.8177 1 -7 -4 10 35.4707 23.40 1 7 4 -10 52.6832 21.6626 1 7 4 -11 8.10736 16.9281 1 -7 -4 11-0.58587 17.3058 1 7 4 -12 48.9564 22.742 1 -7 -4 12 76.8016 18.4924 1 -7 -4 13 30.5179 18.6061 1 7 4 -13 6.22042 18.2063 1 7 4 -14 373.813 20.6618 1 -7 -4 14 379.654 25.0372 1 7 4 -15 26.277 24.1701 1 7 3 -1 11.9064 17.6144 1 -7 -3 1-7.12949 13.8415 1 -7 -3 2 7.8781 14.2848 1 7 3 -2 21.0114 13.0348 1 7 3 -3 566.848 20.4424 1 -7 -3 3 612.163 23.4359 1 7 3 -4-1.23365 13.6823 1 -7 -3 4-12.7996 14.3505 1 -7 -3 5 561.053 21.0904 1 7 3 -5 570.431 21.5356 1 7 3 -6 4.66711 13.4806 1 -7 -3 6 0.99583 13.5322 1 7 3 -7 157.875 19.0542 1 -7 -3 7 134.597 14.522 1 -7 -3 8 11.3262 16.7592 1 7 3 -8 2.13939 13.6414 1 7 3 -9 486.081 16.5366 1 -7 -3 9 460.315 16.6377 1 -7 -3 10-12.4552 13.9742 1 7 3 -10-16.3277 19.4241 1 7 3 -11 1.45444 13.9074 1 -7 -3 11 9.79809 21.0663 1 7 3 -12 9.21599 14.3379 1 -7 -3 12-0.82922 16.2807 1 -7 -3 13 613.80 19.5926 1 7 3 -13 605.278 22.7961 1 -7 -3 14-9.28542 17.2832 1 7 3 -14-0.48618 21.624 1 -7 -3 15 486.095 20.5471 1 7 3 -15 475.679 19.3095 1 7 3 -16 4.92525 16.9173 1 -7 -3 16 10.1403 18.6262 1 7 3 -17 122.438 19.1535 1 -7 -3 17 95.898 19.944 1 -7 -3 18 0.51746 20.957 1 7 3 -18 1.54602 19.5902 1 -7 -2 1 11.0967 12.9833 1 7 2 -1 13.2786 12.1247 1 7 2 -2 212.716 16.7345 1 -7 -2 2 237.173 13.8841 1 -7 -2 3 145.514 18.3382 1 7 2 -3 154.741 12.785 1 7 2 -4 411.815 18.2221 1 -7 -2 4 391.163 15.7777 1 -7 -2 5 181.758 18.1014 1 7 2 -5 180.674 13.0747 1 -7 -2 6 117.486 13.7374 1 7 2 -6 136.966 15.8061 1 -7 -2 7 43.8224 13.4748 1 7 2 -7 35.9831 15.6415 1 -7 -2 8 520.368 20.8752 1 7 2 -8 485.948 14.8479 1 7 2 -9 6.51879 12.4181 1 -7 -2 9 23.5623 13.5807 1 -7 -2 10 193.368 14.6706 1 7 2 -10 192.238 17.8635 1 -7 -2 11 31.7242 18.5078 1 7 2 -11 35.637 12.6182 1 7 2 -12 73.9854 13.4579 1 -7 -2 12 97.1558 14.1761 1 7 2 -13 72.9889 14.1175 1 -7 -2 13 61.4444 14.7312 1 7 2 -14 529.308 16.9849 1 -7 -2 14 541.337 18.1247 1 -7 -2 15 79.0275 15.7011 1 7 2 -15 76.2054 14.228 1 -7 -2 16 186.966 17.5983 1 7 2 -16 224.658 20.2685 1 7 2 -17 94.6205 19.4143 1 -7 -2 17 88.337 17.9264 1 -7 -2 18 257.946 19.2448 1 7 2 -18 285.846 22.4778 1 -7 -2 19 5.20993 18.552 1 7 2 -19-4.27402 18.2381 1 7 2 -20 210.323 20.4259 1 -7 -2 20 119.217 20.5673 1 7 1 -1 708.377 20.1584 1 7 1 -2 200.093 12.6831 1 -7 -1 2 209.99 13.9145 1 7 1 -3 100.155 16.1418 1 -7 -1 3 90.8782 13.5002 1 7 1 -4 4.02326 11.3009 1 -7 -1 4-4.02518 12.8611 1 -7 -1 5 291.696 13.9145 1 7 1 -5 323.184 16.2638 1 7 1 -6 9.57292 15.1404 1 -7 -1 6 0.51488 12.24 1 7 1 -7 719.669 16.771 1 -7 -1 7 729.077 21.4132 1 -7 -1 8 17.8775 12.4375 1 7 1 -8 24.0873 10.87 1 7 1 -9 190.435 15.4161 1 -7 -1 9 175.572 16.9838 1 -7 -1 10 157.519 18.096 1 7 1 -10 156.158 17.0527 1 -7 -1 11 608.665 18.8049 1 7 1 -11 618.045 19.9225 1 -7 -1 12 83.9212 14.2238 1 7 1 -12 93.194 15.798 1 -7 -1 13 227.866 15.3213 1 7 1 -13 261.578 17.4028 1 7 1 -14 10.9578 16.237 1 -7 -1 14-0.05861 17.9934 1 7 1 -15 345.826 20.3478 1 -7 -1 15 329.604 20.4342 1 -7 -1 16 67.9944 19.4012 1 7 1 -16 77.128 19.9633 1 7 1 -17 425.959 21.6525 1 -7 -1 17 363.187 22.2133 1 7 1 -18 5.38521 20.4073 1 -7 -1 18 12.216 17.9908 1 -7 -1 19 55.2866 18.6449 1 7 1 -19 50.767 16.5451 1 -7 -1 20 33.3734 20.4071 1 7 1 -20 34.954 18.5951 1 -7 -1 21 487.531 31.6954 1 7 1 -21 545.124 29.7911 1 7 0 -1 1.65806 11.4921 1 7 0 -2 263.344 17.0731 1 7 0 -3-0.10048 10.9635 1 7 0 -4 215.304 12.0759 1 7 0 -5-4.10288 14.6117 1 7 0 -6 1344.47 27.9179 1 7 0 -7 6.32862 11.2688 1 7 0 -8 230.273 12.2772 1 -7 0 9 0.08401 12.4458 1 7 0 -9 1.43238 11.448 1 7 0 -10 637.281 18.7782 1 -7 0 10 615.531 19.5133 1 -7 0 11-5.06872 16.8438 1 7 0 -11 11.2312 14.8221 1 -7 0 12 1135.63 29.5982 1 7 0 -12 1216.67 25.0279 1 7 0 -13-4.93074 12.7146 1 -7 0 13 1.79175 19.9098 1 -7 0 14 184.592 21.333 1 7 0 -14 179.972 13.3049 1 7 0 -15-1.68982 13.9627 1 -7 0 15 5.99699 18.6912 1 -7 0 16 563.519 26.1144 1 7 0 -16 615.741 22.2698 1 -7 0 17 11.6511 23.2154 1 7 0 -17 5.76484 20.2628 1 -7 0 18 139.753 24.2393 1 7 0 -18 133.781 15.4587 1 -7 0 19-2.03963 18.7287 1 7 0 -19 2.73722 21.9811 1 7 0 -20 248.393 22.3185 1 7 0 -21 2.71526 25.7629 1 7 -1 0 34.7076 15.9322 1 7 -1 -1 732.871 23.6695 1 7 -1 -2 232.314 17.6159 1 7 -1 -3 100.125 11.7641 1 7 -1 -4 10.8057 11.1459 1 7 -1 -5 290.674 17.525 1 7 -1 -6 3.49878 14.4951 1 7 -1 -7 736.483 19.5097 1 7 -1 -8 19.3959 11.7925 1 7 -1 -9 164.224 12.5493 1 7 -1 -10 147.969 12.7967 1 7 -1 -11 649.788 17.2157 1 7 -1 -12 87.0998 13.1871 1 7 -1 -13 250.459 18.2637 1 7 -1 -14 -3.0997 17.4424 1 7 -1 -15 348.127 16.0668 1 7 -1 -16 79.5114 19.1083 1 7 -1 -17 410.922 18.4896 1 7 -1 -18 6.60756 22.2227 1 7 -1 -19 72.347 17.4328 1 7 -1 -20 42.15 23.2154 1 7 -1 -21 559.617 30.136 1 7 -2 0 338.069 18.5383 1 7 -2 -1 1.21357 16.1925 1 7 -2 -2 241.512 15.3922 1 7 -2 -3 154.972 17.6108 1 7 -2 -4 433.349 18.5712 1 7 -2 -5 183.716 14.4028 1 7 -2 -6 115.704 12.738 1 7 -2 -7 34.8079 16.6862 1 7 -2 -8 500.307 21.1738 1 7 -2 -9 15.4827 17.094 1 7 -2 -10 190.092 18.4294 1 7 -2 -11 26.202 15.9544 1 7 -2 -12 88.2619 14.1043 1 7 -2 -13 84.3403 17.8041 1 7 -2 -14 616.528 24.1309 1 7 -2 -15 77.1174 14.8459 1 7 -2 -16 221.239 20.7358 1 7 -2 -17 94.6084 21.8882 1 7 -2 -18 292.351 23.2389 1 7 -2 -19 5.00656 23.4629 1 7 -2 -20 169.628 27.8276 1 7 -3 0 14.9732 14.7809 1 7 -3 -1-3.78253 19.2505 1 7 -3 -2 14.522 14.0398 1 7 -3 -3 602.192 28.5031 1 7 -3 -4 7.97253 13.8215 1 7 -3 -5 580.366 23.3217 1 7 -3 -6 4.63555 17.5074 1 7 -3 -7 161.402 20.7227 1 7 -3 -8 6.10633 20.1702 1 7 -3 -9 477.159 23.0006 1 7 -3 -10 -4.6376 19.9341 1 7 -3 -11 3.0375 15.0121 1 7 -3 -12 6.88753 15.6758 1 7 -3 -13 586.489 24.8376 1 7 -3 -14 3.59522 16.6362 1 7 -3 -15 544.687 26.9638 1 7 -3 -16 10.0772 23.585 1 7 -3 -17 97.2946 26.3623 1 7 -3 -18 4.71111 27.9461 1 7 -4 0 55.7744 22.2543 1 7 -4 -1 32.4127 15.3226 1 7 -4 -2 53.8005 20.6737 1 7 -4 -3 26.8157 17.6759 1 7 -4 -4 275.036 22.7968 1 7 -4 -5 55.5701 22.6418 1 7 -4 -6 270.069 19.4244 1 7 -4 -7 22.6148 17.0716 1 7 -4 -8 241.428 19.3008 1 7 -4 -9 9.65916 18.1899 1 7 -4 -10 40.4448 17.5609 1 7 -4 -11 15.6966 24.1162 1 7 -4 -12 73.7762 22.4927 1 7 -4 -13 25.3296 23.7792 1 7 -4 -14 386.221 23.6481 1 7 -4 -15 25.9312 25.6708 1 7 -5 0 8.62794 26.116 1 7 -5 -1 69.9595 20.3234 1 7 -5 -2-9.76867 26.8258 1 7 -5 -3 4.72572 19.4262 1 7 -5 -4 12.419 20.9301 1 7 -5 -5 45.957 29.171 1 7 -5 -6 7.89544 26.2682 1 7 -5 -7 117.707 22.003 1 -6 -5 1 131.569 20.7496 1 6 5 -1 137.117 20.8471 1 6 5 -2 60.8653 19.5014 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462.569 22.1764 1 -6 -1 24 12.4508 21.9084 1 6 0 -1-2.33826 12.8882 1 6 0 -2 1066.80 21.8505 1 6 0 -3 1.63456 9.44414 1 -6 0 4 1030.68 24.8998 1 6 0 -4 862.326 18.0856 1 6 0 -5-0.97138 12.2747 1 -6 0 5 1.57597 14.1599 1 6 0 -6 14.172 12.3463 1 -6 0 6 16.941 10.8292 1 -6 0 7 6.65081 14.5226 1 6 0 -7-5.62388 11.8908 1 6 0 -8 718.702 18.4839 1 -6 0 8 683.285 16.1448 1 6 0 -9 7.10965 13.0694 1 -6 0 9 0.72396 10.6577 1 6 0 -10 460.453 16.0669 1 -6 0 10 395.295 16.6977 1 -6 0 11 18.631 15.7796 1 6 0 -11-7.47951 13.5403 1 -6 0 12 700.957 17.6622 1 6 0 -12 761.66 16.8511 1 6 0 -13 2.47951 10.444 1 -6 0 13 3.10103 12.0287 1 6 0 -14 985.824 21.9991 1 -6 0 14 978.805 20.9247 1 6 0 -15 0.81115 14.4384 1 -6 0 15-0.15755 12.3497 1 -6 0 16 32.7432 13.6468 1 6 0 -16 31.5047 11.8554 1 6 0 -17 7.71726 16.6329 1 -6 0 17 4.5985 13.4447 1 -6 0 18 972.707 26.0461 1 6 0 -18 1128.11 25.362 1 -6 0 19 0.80699 19.5932 1 6 0 -19-6.70933 18.4237 1 6 0 -20 423.34 20.8412 1 -6 0 20 387.934 22.1142 1 -6 0 21-6.33763 22.9819 1 6 0 -21-5.09814 15.7936 1 6 0 -22 147.454 22.8494 1 -6 0 22 142.366 24.4892 1 6 0 -23 2.46803 24.9327 1 -6 0 23-6.03324 26.8135 1 6 -1 0 142.371 14.5393 1 6 -1 -1 713.516 21.8691 1 6 -1 -2 203.383 11.6796 1 6 -1 -3 1323.43 33.4398 1 6 -1 -4 7.39733 9.8366 1 6 -1 -5 135.866 10.616 1 6 -1 -6 7.36519 9.60665 1 6 -1 -7 802.458 18.3316 1 6 -1 -8 4.50395 9.50008 1 6 -1 -9 1057.54 20.3622 1 6 -1 -10 134.487 13.7019 1 6 -1 -11 341.23 16.3074 1 6 -1 -12 90.7737 10.8873 1 6 -1 -13 905.896 21.6531 1 6 -1 -14 166.75 12.4447 1 6 -1 -15 358.987 17.9218 1 6 -1 -16 4.96658 12.0758 1 6 -1 -17 548.324 20.0015 1 6 -1 -18 51.3196 18.4966 1 6 -1 -19 459.253 21.8052 1 6 -1 -20 85.4331 20.524 1 6 -1 -21 119.176 23.2052 1 6 -1 -22 77.2356 23.9895 1 6 -2 0 792.924 32.5987 1 6 -2 -1 76.7922 11.4027 1 6 -2 -2 271.587 14.0611 1 6 -2 -3 75.6036 14.5971 1 6 -2 -4 324.066 14.8929 1 6 -2 -5 111.36 11.0441 1 6 -2 -6 1241.97 32.183 1 6 -2 -7 388.298 14.8766 1 6 -2 -8 621.884 18.2476 1 6 -2 -9 93.7301 11.1374 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1 6 -4 -6 265.398 19.841 1 6 -4 -7 138.519 19.9967 1 6 -4 -8 250.925 19.612 1 6 -4 -9 36.7868 14.5592 1 6 -4 -10 315.007 20.276 1 6 -4 -11 0.42842 20.8882 1 6 -4 -12 151.368 19.148 1 6 -4 -13 14.2854 15.2229 1 6 -4 -14 43.4169 15.9668 1 6 -4 -15 59.8364 23.5461 1 6 -4 -16 372.542 27.9949 1 6 -4 -17 61.0594 25.9154 1 6 -4 -18 128.553 61.4931 1 6 -5 0 9.30075 16.223 1 6 -5 -1 146.009 18.5077 1 6 -5 -2 75.2896 20.7354 1 6 -5 -3 307.265 24.1955 1 6 -5 -4 58.3918 17.2703 1 6 -5 -5 119.163 21.0143 1 6 -5 -6 14.1712 21.6911 1 6 -5 -7 173.85 22.3981 1 6 -5 -8 11.3428 24.2064 1 6 -5 -9 326.791 23.7925 1 6 -5 -10 1.3348 18.1443 1 6 -5 -11 28.7136 24.954 1 6 -5 -12 13.9234 22.8108 1 6 -5 -13 127.216 24.779 1 6 -5 -14 113.378 28.0965 1 6 -5 -14 90.0681 26.1699 1 6 -6 -1 15.4647 21.0888 1 6 -6 -2 45.6605 28.7811 1 6 -6 -3 4.43693 21.8095 1 6 -6 -4 119.904 29.8026 1 -5 -6 1 2.42357 22.4126 1 5 6 -1-3.52618 17.0001 1 -5 -6 2 23.1361 17.05 1 5 6 -2 18.1679 22.5256 1 5 6 -3-3.81134 21.0355 1 -5 -6 3 14.0536 17.4351 1 5 6 -4 239.873 18.7139 1 -5 -6 4 235.203 21.9212 1 -5 -6 5-0.03198 16.2897 1 5 6 -5-3.76825 17.8547 1 -5 -6 6 158.129 16.618 1 5 6 -6 168.228 24.3155 1 5 6 -7 4.90796 17.3972 1 -5 -6 7 22.6795 22.7466 1 5 6 -8 16.4521 21.7931 1 -5 -6 8-1.78201 17.2693 1 -5 -6 9 1.17777 17.3748 1 5 6 -9 2.26271 17.9442 1 5 6 -10 250.09 19.6384 1 -5 -6 10 275.263 25.9241 1 -5 -6 11 10.9881 22.9896 1 -5 -6 12 52.0917 19.7436 1 5 5 -1 95.5342 17.6907 1 -5 -5 1 87.9363 18.2262 1 5 5 -2 53.167 13.0024 1 -5 -5 2 71.2038 13.3538 1 5 5 -3 12.6719 12.5069 1 -5 -5 3 6.60555 16.6724 1 5 5 -4 178.821 17.9679 1 -5 -5 4 201.086 14.0217 1 5 5 -5 269.305 14.5977 1 -5 -5 5 303.95 14.3195 1 5 5 -6 65.2732 13.9268 1 -5 -5 6 87.6632 13.4693 1 5 5 -7 58.6447 13.2753 1 -5 -5 7 47.4056 18.4082 1 -5 -5 8 1.21247 13.5645 1 5 5 -8 7.05438 13.6522 1 5 5 -9 192.55 14.642 1 -5 -5 9 197.903 14.2539 1 5 5 -10 15.3174 14.5348 1 -5 -5 10-15.0306 19.4128 1 5 5 -11 398.653 17.7904 1 -5 -5 11 372.634 16.7545 1 5 5 -12 23.4554 21.4289 1 -5 -5 12 10.2077 15.1406 1 -5 -5 13 18.1088 15.8303 1 5 5 -13 8.05459 15.6246 1 -5 -5 14 72.1119 16.2482 1 5 5 -14 74.3324 19.7309 1 -5 -5 15 227.919 17.8682 1 -5 -5 16 52.2687 18.228 1 -5 -5 17 70.1296 19.3128 1 -5 -4 1 82.9471 15.9982 1 5 4 -1 73.2238 15.4308 1 -5 -4 2 376.828 13.9764 1 5 4 -2 355.248 12.7734 1 -5 -4 3-0.25627 11.2203 1 5 4 -3 7.74994 10.3265 1 -5 -4 4 226.359 16.4128 1 5 4 -4 201.188 11.113 1 5 4 -5 4.41817 10.7223 1 -5 -4 5 19.875 11.8934 1 -5 -4 6 161.868 16.0929 1 5 4 -6 171.435 12.2544 1 -5 -4 7 103.405 11.9873 1 5 4 -7 107.069 16.0873 1 -5 -4 8 1016.98 23.4483 1 5 4 -8 1002.33 22.2635 1 5 4 -9 50.282 14.7334 1 -5 -4 9 62.2674 12.0633 1 -5 -4 10 162.335 12.3821 1 5 4 -10 161.424 12.1529 1 5 4 -11 162.414 12.4953 1 -5 -4 11 209.861 12.7286 1 -5 -4 12 252.013 17.9866 1 5 4 -12 262.288 16.5828 1 -5 -4 13 4.78968 17.4786 1 5 4 -13 -0.5373 17.1607 1 5 4 -14 203.309 13.888 1 -5 -4 14 163.879 17.2278 1 5 4 -15 5.05745 14.0666 1 -5 -4 15 21.6436 13.786 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1.83898 15.9632 1 5 3 -16-5.18387 16.5386 1 5 3 -17 451.512 19.6715 1 -5 -3 17 390.12 20.0355 1 5 3 -18 4.2827 17.1743 1 -5 -3 18 3.55528 18.6708 1 -5 -3 19 482.542 22.2913 1 5 3 -19 462.717 21.524 1 -5 -3 20-0.05464 14.9828 1 -5 -3 21 50.7226 16.7016 1 -5 -3 22-6.17395 17.7997 1 -5 -3 23 206.892 26.4961 1 -5 -2 1 14.9829 12.5948 1 5 2 -1 8.21706 11.9455 1 5 2 -2 1760.73 27.1152 1 -5 -2 2 1718.99 33.7909 1 -5 -2 3 23.2285 10.0673 1 5 2 -3 12.2537 8.32622 1 -5 -2 4 816.445 16.6936 1 5 2 -4 812.771 17.9337 1 5 2 -5 108.54 12.6336 1 -5 -2 5 91.6521 14.3039 1 5 2 -6 148.805 9.8485 1 -5 -2 6 167.991 11.2384 1 -5 -2 7 124.831 14.0761 1 5 2 -7 112.298 9.24361 1 -5 -2 8 531.542 14.92 1 5 2 -8 513.865 13.5806 1 -5 -2 9 148.034 13.913 1 5 2 -9 145.179 10.0072 1 5 2 -10 346.183 11.558 1 -5 -2 10 362.916 15.2899 1 5 2 -11 86.7262 9.88792 1 -5 -2 11 55.7733 10.6691 1 -5 -2 12 1326.41 24.7312 1 5 2 -12 1392.83 22.6369 1 -5 -2 13 22.7552 14.6328 1 5 2 -13 27.867 9.52916 1 -5 -2 14 778.076 20.3451 1 5 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119.295 15.6092 1 5 -5 -2 70.671 20.0567 1 5 -5 -3 8.04451 13.916 1 5 -5 -4 200.341 16.0468 1 5 -5 -5 277.232 17.7247 1 5 -5 -6 86.7378 18.8164 1 5 -5 -7 70.3282 18.3832 1 5 -5 -8 2.09363 14.1521 1 5 -5 -9 190.903 18.722 1 5 -5 -10 16.3878 18.667 1 5 -5 -11 381.001 23.8532 1 5 -5 -12 27.0696 22.1976 1 5 -5 -12 23.5101 21.9456 1 5 -5 -13 19.414 21.2178 1 5 -5 -13 14.9471 20.2894 1 5 -5 -14 82.6996 25.46 1 5 -5 -14 74.7368 25.865 1 5 -5 -15 148.761 30.6113 1 5 -5 -15 128.52 29.53 1 5 -6 0 212.997 25.1308 1 5 -6 -1 7.93382 18.0124 1 5 -6 -2 12.8669 22.66 1 5 -6 -3-9.11372 16.8798 1 5 -6 -3 6.40024 17.2041 1 5 -6 -4 222.026 25.259 1 5 -6 -4 234.376 20.0677 1 5 -6 -5 0.59528 24.5376 1 5 -6 -5-0.39805 23.9051 1 5 -6 -6 169.764 19.0434 1 5 -6 -6 166.263 23.3128 1 5 -6 -7 3.68522 23.6296 1 5 -6 -7 12.3646 23.394 1 5 -6 -8-4.28816 26.0755 1 5 -6 -8 4.15981 19.8028 1 5 -6 -9 2.44571 18.7142 1 5 -6 -9 0.80254 22.9234 1 5 -6 -10 258.091 25.2726 1 5 -6 -10 265.361 26.8296 1 5 -6 -11 4.32558 24.2083 1 5 -6 -11 8.11204 25.1728 1 5 -6 -12 64.7096 29.1499 1 5 -6 -12 48.5742 27.1329 1 -4 -7 1 7.40571 19.2212 1 -4 -7 2 11.6808 19.3649 1 -4 -7 3 56.5764 23.201 1 -4 -7 4 2.61522 19.7838 1 -4 -7 5 40.1707 23.9844 1 4 6 -1-0.18144 14.7877 1 -4 -6 1-2.85793 14.2682 1 4 6 -2 192.088 15.8647 1 -4 -6 2 224.91 19.8786 1 4 6 -3 1.24453 14.414 1 -4 -6 3 16.8318 14.2145 1 -4 -6 4 14.90 19.1123 1 4 6 -4 18.8575 19.7767 1 4 6 -5 89.4331 14.663 1 -4 -6 5 100.505 14.2623 1 4 6 -6 175.795 15.8227 1 -4 -6 6 179.004 19.6656 1 -4 -6 7-5.49592 14.4175 1 -4 -6 8 200.72 15.5326 1 -4 -6 9 12.2703 18.491 1 -4 -6 10 8.42908 21.1653 1 -4 -6 11 5.23074 15.7874 1 -4 -6 12 321.099 18.9024 1 -4 -6 13 7.68363 17.0566 1 -4 -6 14 53.2631 18.6957 1 -4 -6 15 5.89807 18.4134 1 4 5 -1 671.31 17.556 1 -4 -5 1 678.881 16.527 1 4 5 -2 30.5785 14.8867 1 -4 -5 2 46.0604 16.0087 1 -4 -5 3 419.573 14.2313 1 4 5 -3 377.885 16.5969 1 4 5 -4 32.757 11.2906 1 -4 -5 4 22.1227 14.5756 1 -4 -5 5 55.0828 11.4564 1 4 5 -5 49.5502 15.5786 1 4 5 -6 7.99748 11.3905 1 -4 -5 6 12.608 15.8991 1 -4 -5 7 461.881 14.9705 1 4 5 -7 468.795 18.6387 1 4 5 -8 226.351 13.3642 1 -4 -5 8 220.477 16.341 1 -4 -5 9 38.1289 15.7217 1 4 5 -9 53.435 17.2876 1 -4 -5 10 74.0259 12.6304 1 4 5 -10 60.9295 12.6929 1 4 5 -11 181.025 18.3528 1 -4 -5 11 215.026 13.5117 1 4 5 -12 9.60235 13.4932 1 -4 -5 12 17.6951 13.2029 1 -4 -5 13 240.532 17.838 1 -4 -5 14 111.068 19.0173 1 -4 -5 15 19.4787 20.2114 1 -4 -5 16 26.7642 21.103 1 -4 -5 17 217.985 20.098 1 -4 -5 18 46.254 17.1265 1 -4 -5 19 8.89066 17.9643 1 -4 -5 20 5.54242 19.5114 1 -4 -4 1 400.946 13.1612 1 4 4 -1 355.94 12.4567 1 4 4 -2 104.539 12.7433 1 -4 -4 2 124.262 10.5836 1 -4 -4 3 118.938 14.2662 1 4 4 -3 88.8343 10.2701 1 4 4 -4 842.944 21.1636 1 -4 -4 4 866.533 17.071 1 4 4 -5 110.31 9.79512 1 -4 -4 5 123.341 10.6017 1 4 4 -6 237.416 14.7047 1 -4 -4 6 274.844 11.9497 1 -4 -4 7 104.236 14.1032 1 4 4 -7 91.945 10.173 1 4 4 -8 232.613 12.0383 1 -4 -4 8 248.411 12.2672 1 -4 -4 9 48.0317 15.2991 1 4 4 -9 65.5444 14.5378 1 -4 -4 10 669.02 18.9464 1 4 4 -10 699.443 16.0524 1 4 4 -11 88.5059 11.1083 1 -4 -4 11 88.868 10.6688 1 4 4 -12 127.654 15.4336 1 -4 -4 12 139.479 11.7766 1 -4 -4 13 97.0566 11.5894 1 4 4 -13 109.009 12.1397 1 -4 -4 14 675.476 17.8273 1 4 4 -14 710.307 20.5822 1 4 4 -15 24.9442 11.5137 1 -4 -4 15 16.1321 11.9178 1 -4 -4 16 226.51 13.9277 1 -4 -4 17 11.3164 12.9238 1 -4 -4 18 77.8803 14.1824 1 -4 -4 19 126.256 15.1402 1 -4 -4 20 329.459 21.044 1 -4 -4 21 19.9917 22.5819 1 -4 -4 22 12.786 19.0194 1 -4 -4 23 -6.9877 20.4183 1 -4 -3 1 124.166 14.1242 1 4 3 -1 116.382 12.1539 1 -4 -3 2 98.9784 13.75 1 4 3 -2 95.8671 8.53743 1 4 3 -3 32.058 11.0641 1 -4 -3 3 29.3799 10.0408 1 4 3 -4 23.9314 11.3879 1 -4 -3 4 15.1374 9.48722 1 4 3 -5 1962.52 28.9067 1 -4 -3 5 2035.20 30.8876 1 4 3 -6 16.6615 8.8842 1 -4 -3 6 19.9607 10.5023 1 4 3 -7 305.194 13.2762 1 -4 -3 7 334.095 14.908 1 4 3 -8 33.7467 11.9586 1 -4 -3 8 30.7064 9.97153 1 4 3 -9 1163.80 23.6211 1 -4 -3 9 1248.39 23.0162 1 4 3 -10 129.311 9.6532 1 -4 -3 10 134.047 13.9878 1 -4 -3 11 730.96 15.4209 1 4 3 -11 743.585 16.748 1 4 3 -12 106.411 10.0508 1 -4 -3 12 114.697 10.6228 1 -4 -3 13 294.57 11.8891 1 4 3 -13 288.331 11.5561 1 4 3 -14 8.89196 13.8602 1 -4 -3 14 12.5023 13.6265 1 4 3 -15 1231.25 24.615 1 -4 -3 15 1216.57 22.6233 1 -4 -3 16 12.1466 14.40 1 4 3 -16 6.19826 14.7268 1 4 3 -17 76.7815 15.0932 1 -4 -3 17 64.9569 12.0888 1 -4 -3 18 26.347 12.4585 1 -4 -3 19 638.565 17.4648 1 -4 -3 20 38.6752 17.7309 1 -4 -3 21 699.687 24.2151 1 -4 -3 22 12.2173 16.1364 1 -4 -3 23 62.4012 17.4036 1 -4 -3 24 11.3036 22.4643 1 -4 -3 25 308.266 22.6283 1 4 2 -1 476.708 12.2624 1 -4 -2 1 520.983 15.3162 1 4 2 -2 412.231 11.7626 1 -4 -2 2 399.604 13.1831 1 -4 -2 3 5.82904 13.0214 1 4 2 -3 6.07722 7.74909 1 4 2 -4 1144.87 19.3063 1 -4 -2 4 1181.53 24.2658 1 -4 -2 5 91.9859 10.1253 1 4 2 -5 75.6268 8.11307 1 -4 -2 6 1274.05 23.2141 1 4 2 -6 1271.00 23.6376 1 -4 -2 7 57.4695 11.9589 1 4 2 -7 56.7161 10.9417 1 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19-5.57623 14.2877 1 4 0 20 76.8542 19.0697 1 4 0 21-0.03311 19.666 1 4 0 22 117.764 17.7661 1 4 0 23 5.8829 25.0491 1 4 1 0 5.88604 7.77082 1 -4 -1 0 9.30646 10.275 1 4 1 1 916.095 16.9759 1 -4 -1 -1 980.282 25.17 1 4 1 2 510.656 12.8999 1 -4 -1 -2 553.577 18.7947 1 -4 -1 -3 2116.32 33.2347 1 4 1 3 2006.02 34.9913 1 -4 -1 -4 562.657 16.237 1 4 1 4 538.718 13.7854 1 -4 -1 -5 950.619 23.5892 1 4 1 5 973.798 20.8776 1 4 1 6 40.0842 9.05413 1 4 1 7 841.81 20.1034 1 4 1 8 4.62036 12.232 1 4 1 9 684.782 18.098 1 4 1 10 527.661 15.8222 1 4 1 11 494.226 15.8035 1 4 1 12 81.1908 10.055 1 4 1 13 571.193 18.2775 1 4 1 14 31.1696 10.9132 1 4 1 15 130.704 14.9735 1 4 1 16-1.38613 16.3653 1 4 1 17 217.823 14.2308 1 4 1 18-3.99461 16.9744 1 4 1 19 275.044 20.691 1 4 1 20 105.956 18.8041 1 4 1 21 61.5828 16.5346 1 4 1 22 27.4576 23.4037 1 4 1 23 34.6855 26.712 1 4 2 0 2211.49 36.0126 1 -4 -2 0 2293.14 33.7258 1 4 2 1 200.347 9.82044 1 -4 -2 -1 215.647 11.4674 1 4 2 2 1730.86 24.8924 1 -4 -2 -2 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114.193 10.9557 1 4 3 7 131.755 10.1738 1 -4 -3 -8 2.64887 11.0102 1 4 3 8 1.54884 9.91037 1 -4 -3 -9 208.289 16.3036 1 4 3 9 191.27 11.4344 1 4 3 10 5.53473 10.6552 1 4 3 11 693.815 17.4312 1 4 3 12 48.0109 11.8469 1 4 3 13 49.0853 15.3433 1 4 3 14 6.99536 16.2042 1 4 3 15 321.79 18.4279 1 4 3 16 5.28463 17.7854 1 4 3 17 174.524 15.6273 1 4 3 18 8.61357 20.25 1 4 3 19 39.4265 23.425 1 4 3 20-0.96609 24.8034 1 4 3 21 0.31394 29.751 1 4 4 0 602.55 16.923 1 -4 -4 0 695.115 18.4538 1 4 4 1 46.2345 9.73865 1 -4 -4 -1 58.1965 14.6451 1 4 4 2 250.653 11.3011 1 -4 -4 -2 294.849 15.9282 1 4 4 3 105.851 13.8937 1 -4 -4 -3 102.451 14.6283 1 4 4 4 201.313 14.1225 1 -4 -4 -4 215.432 12.3522 1 4 4 5 48.6876 11.1541 1 -4 -4 -5 36.5811 11.888 1 4 4 6 429.615 14.261 1 -4 -4 -6 434.432 14.5648 1 4 4 7 13.265 10.9247 1 -4 -4 -7 31.7187 14.8253 1 4 4 8 11.4406 11.2257 1 -4 -4 -8 2.29939 11.7702 1 -4 -4 -9 118.625 17.2195 1 4 4 9 98.6281 12.6634 1 -4 -4 -10 403.874 15.7041 1 4 4 10 393.582 15.2792 1 4 4 11 42.4666 16.1641 1 -4 -4 -11 48.4074 13.2952 1 4 4 12 290.074 20.0998 1 4 4 13 54.687 13.4574 1 4 4 14 45.978 19.1173 1 4 4 15 20.7514 19.0811 1 4 4 16 93.7961 21.2743 1 4 4 17 25.3728 23.877 1 4 4 18-5.39643 25.3885 1 4 4 19-2.09256 33.5673 1 4 5 0 99.07 12.1987 1 -4 -5 0 102.586 11.9321 1 4 5 1 174.34 16.7662 1 -4 -5 -1 184.107 13.3223 1 4 5 2 123.899 15.6942 1 -4 -5 -2 149.335 16.2572 1 4 5 3 548.146 16.6865 1 -4 -5 -3 588.192 19.872 1 4 5 4 25.6425 11.9266 1 -4 -5 -4 47.8134 15.4152 1 4 5 5 47.6946 12.8929 1 -4 -5 -5 50.316 13.2576 1 4 5 6 16.8067 12.837 1 -4 -5 -6 28.7387 13.4016 1 4 5 7 85.5925 13.8611 1 -4 -5 -7 75.0865 17.467 1 4 5 8 37.1609 17.5182 1 -4 -5 -8 29.45 17.759 1 4 5 9 395.877 21.4245 1 -4 -5 -9 419.765 21.5391 1 -4 -5 -10 181.907 20.3005 1 4 5 10 171.371 19.527 1 -4 -5 -11 131.802 21.7239 1 4 5 11 105.437 16.2285 1 4 5 12 93.6024 21.9299 1 4 5 13 188.114 23.8711 1 4 5 14 3.06088 22.186 1 4 5 15 1.16057 24.9639 1 4 5 16 3.6772 27.8091 1 4 6 0 19.0808 19.5162 1 -4 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15 55.8465 19.8138 1 7 2 0 325.28 18.6033 1 -7 -2 0 293.099 18.7318 1 7 2 1 130.999 12.9447 1 -7 -2 -1 124.364 14.2647 1 7 2 2 397.12 15.1797 1 -7 -2 -2 446.638 17.151 1 7 2 3 16.0241 17.2959 1 7 2 4 44.251 13.0647 1 7 2 5 49.3504 13.1319 1 7 2 6 230.846 15.1351 1 7 2 7 88.0919 19.5505 1 7 2 8 224.951 20.6507 1 7 2 9-1.29871 21.1234 1 7 2 10 204.653 23.06 1 7 2 11 11.7872 23.0687 1 7 2 12 222.489 24.5934 1 7 2 13 19.4579 22.9483 1 -7 -3 0 3.61506 19.292 1 7 3 0 27.6833 13.3788 1 -7 -3 -1 450.722 16.8221 1 7 3 1 446.155 15.5108 1 -7 -3 -2 16.2585 14.4749 1 7 3 2 1.73591 18.7167 1 -7 -3 -3 137.487 19.6094 1 7 3 3 125.969 18.1431 1 -7 -3 -4 14.8552 21.073 1 7 3 4 6.30559 14.2767 1 7 3 5 21.423 15.3527 1 7 3 6 2.17875 14.7315 1 7 3 7 135.151 20.0902 1 7 3 8-9.45005 22.0185 1 7 3 9 10.1009 22.7547 1 7 3 10 1.64662 22.9778 1 7 3 11 206.286 23.9527 1 7 4 0 42.9656 16.1318 1 -7 -4 0 51.5061 16.6747 1 -7 -4 -1 133.252 17.1243 1 7 4 1 133.686 20.2357 1 -7 -4 -2 194.08 23.3877 1 7 4 2 156.102 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0 3 -11.17 15.1354 1 8 0 4 47.1814 15.5021 1 8 0 5-3.56339 21.1919 1 8 0 6 274.023 23.7779 1 8 0 7 5.76303 16.6413 1 8 0 8 46.6749 16.9198 1 8 0 9 -8.1992 18.2736 1 8 0 10 193.855 20.712 1 8 1 0 87.3349 15.089 1 8 1 1 246.997 19.8316 1 8 1 2-8.56891 18.3038 1 8 1 3 58.3421 14.9309 1 8 1 4-8.81507 15.2817 1 8 1 5 174.014 20.7672 1 8 1 6 12.4446 21.5619 1 8 1 7 85.3974 21.6995 1 8 1 8 8.09372 18.0313 1 8 1 9 37.2351 19.3344 1 8 1 10 58.872 20.2513 1 8 2 0 49.6178 15.7721 1 8 2 1 2.07864 15.6393 1 8 2 2 19.1082 21.4617 1 8 2 3 15.5722 19.8081 1 8 2 4 216.276 18.1761 1 8 2 5 17.7763 17.2804 1 8 2 6 78.976 18.3559 1 8 2 7 68.731 23.0747 1 8 2 8 52.2015 25.9519 1 -8 -3 0 2.19294 18.8857 1 8 3 0 13.7324 22.1692 1 -8 -3 -1-7.54233 23.9862 1 8 3 1-6.62847 21.007 1 -8 -3 -2-6.51542 19.0411 1 8 3 2-10.1126 18.4517 1 8 3 3 347.241 20.0755 1 8 3 4-7.31922 22.6545 1 8 3 5 131.823 27.2228 1 9 -1 1 145.162 21.4384 1 9 0 0 1.51807 19.3829 1 9 0 1 5.02602 27.3442 1 9 0 2 134.797 21.2244 1 9 1 0-7.04097 24.2564 1 9 1 1 153.868 20.6654 1 0 0 0 0.00 0.00 1 ; _shelx_hkl_checksum 5353 _shelx_res_file ; shelx.res created by SHELXL-2014/7 TITL shelxt_a.res in P2(1)/c CELL 0.71073 5.8613 5.0180 18.2775 90.000 98.303 90.000 ZERR 2.00 0.0009 0.0006 0.0030 0.000 0.013 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC AG C H N O S UNIT 2 16 10 4 8 4 MERG 2 SHEL 18 0.69 EQIV $1 -x+1, -y, -z+1 HTAB O2 O2_$1 EQIV $2 x-1, y+1, z HTAB C3 O1_$2 FMAP 2 PLAN 12 SIZE 0.100 0.180 0.250 ACTA HTAB 2.00000 BOND $H LIST 3 L.S. 10 TEMP -123.00 WGHT 0.020800 FVAR 0.79656 AG1 1 0.000000 0.500000 0.500000 10.50000 0.01955 0.03224 = 0.01899 0.00427 0.00935 0.00117 S1 6 0.399283 0.668248 0.304405 11.00000 0.01923 0.01916 = 0.02026 0.00304 0.00930 0.00206 O2 5 0.390877 0.198028 0.474701 11.00000 0.01969 0.01639 = 0.02212 0.00400 0.00227 0.00327 AFIX 147 H2 3 0.484205 0.081908 0.493813 10.50000 -1.50000 AFIX 0 O1 5 0.641253 0.241231 0.392632 11.00000 0.01931 0.02237 = 0.03315 0.00064 0.00783 0.00730 N1 4 0.139387 0.632507 0.403938 11.00000 0.01400 0.01582 = 0.01620 -0.00014 0.00277 0.00182 C4 2 0.171505 0.882395 0.300366 11.00000 0.02054 0.01488 = 0.02158 0.00398 0.00151 0.00247 AFIX 44 H4 3 0.135132 1.009158 0.264866 11.00000 -1.20000 AFIX 0 C3 2 0.051819 0.836959 0.357723 11.00000 0.01615 0.01535 = 0.01889 -0.00054 0.00117 0.00281 AFIX 44 H3 3 -0.076200 0.934085 0.365013 11.00000 -1.20000 AFIX 0 C2 2 0.323733 0.527178 0.382161 11.00000 0.01332 0.01368 = 0.01520 0.00068 0.00311 0.00046 C1 2 0.467305 0.302807 0.418950 11.00000 0.01487 0.01281 = 0.01947 -0.00229 -0.00004 0.00109 HKLF 4 REM shelxt_a.res in P2(1)/c REM R1 = 0.0198 for 1354 Fo > 4sig(Fo) and 0.0304 for all 1691 data REM 82 parameters refined using 0 restraints END WGHT 0.0208 0.0000 REM Instructions for potential hydrogen bonds HTAB O2 O2_$1 HTAB C3 O1_$2 REM Highest difference peak 0.450, deepest hole -0.335, 1-sigma level 0.091 Q1 1 0.1189 0.8519 0.3331 11.00000 0.05 0.45 Q2 1 0.3770 0.4075 0.3995 11.00000 0.05 0.42 Q3 1 0.3759 0.6237 0.3579 11.00000 0.05 0.39 Q4 1 0.2335 0.5875 0.3984 11.00000 0.05 0.39 Q5 1 0.2996 0.8215 0.3196 11.00000 0.05 0.38 Q6 1 0.0576 0.6304 0.4401 11.00000 0.05 0.36 Q7 1 0.3437 0.5570 0.3297 11.00000 0.05 0.33 Q8 1 0.0113 0.4354 0.4382 11.00000 0.05 0.33 Q9 1 -0.1262 0.4942 0.4575 11.00000 0.05 0.32 Q10 1 -0.0992 0.5260 0.3706 11.00000 0.05 0.30 Q11 1 0.5624 0.1731 0.4006 11.00000 0.05 0.29 Q12 1 0.4438 0.2580 0.4488 11.00000 0.05 0.28 ; _shelx_res_checksum 21442 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_occupancy Ag Ag1 0.0000 0.5000 0.5000 0.02294(6) Uani d 1 S S1 0.39928(7) 0.66825(9) 0.30440(3) 0.01892(9) Uani d 1 O O2 0.3909(2) 0.1980(3) 0.47470(7) 0.0195(3) Uani d 1 H H2 0.4842 0.0819 0.4938 0.029 Uiso calc 0.5 O O1 0.6413(2) 0.2412(3) 0.39263(8) 0.0245(3) Uani d 1 N N1 0.1394(2) 0.6325(3) 0.40394(8) 0.0153(3) Uani d 1 C C4 0.1715(3) 0.8824(4) 0.30037(11) 0.0192(3) Uani d 1 H H4 0.1351(11) 1.009(4) 0.2649(10) 0.023 Uiso calc 1 C C3 0.0518(3) 0.8370(4) 0.35772(10) 0.0169(3) Uani d 1 H H3 -0.076(3) 0.934(2) 0.3650(2) 0.020 Uiso calc 1 C C2 0.3237(2) 0.5272(3) 0.38216(9) 0.0140(3) Uani d 1 C C1 0.4673(3) 0.3028(3) 0.41895(10) 0.0160(3) Uani d 1 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ag1 0.01955(8) 0.03224(11) 0.01899(10) 0.00117(9) 0.00935(6) 0.00427(10) S1 0.01923(17) 0.0192(2) 0.0203(2) 0.00206(15) 0.00930(15) 0.00304(17) O2 0.0197(5) 0.0164(6) 0.0221(7) 0.0033(4) 0.0023(5) 0.0040(5) O1 0.0193(5) 0.0224(6) 0.0331(8) 0.0073(5) 0.0078(5) 0.0006(6) N1 0.0140(5) 0.0158(7) 0.0162(7) 0.0018(5) 0.0028(5) -0.0001(6) C4 0.0205(7) 0.0149(8) 0.0216(9) 0.0025(6) 0.0015(7) 0.0040(7) C3 0.0161(6) 0.0153(7) 0.0189(8) 0.0028(6) 0.0012(6) -0.0005(7) C2 0.0133(6) 0.0137(7) 0.0152(7) 0.0005(5) 0.0031(5) 0.0007(7) C1 0.0149(6) 0.0128(7) 0.0195(8) 0.0011(5) 0.0000(6) -0.0023(7) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle N1 Ag1 N1 3_566 180.00(8) C2 S1 C4 . 90.10(8) C1 O2 H2 . 109.5 C2 N1 C3 . 111.27(14) C2 N1 Ag1 . 123.33(12) C3 N1 Ag1 . 125.39(10) C3 C4 S1 . 110.35(14) C3 C4 H4 . 124.8 S1 C4 H4 . 124.8 C4 C3 N1 . 114.09(14) C4 C3 H3 . 123.0 N1 C3 H3 . 123.0 N1 C2 C1 . 126.61(14) N1 C2 S1 . 114.18(13) C1 C2 S1 . 119.21(11) O1 C1 O2 . 127.78(16) O1 C1 C2 . 117.10(15) O2 C1 C2 . 115.12(13) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance Ag1 N1 3_566 2.1463(14) Ag1 N1 . 2.1463(14) S1 C2 . 1.7026(17) S1 C4 . 1.7071(18) O2 C1 . 1.283(2) O2 H2 . 0.8400 O1 C1 . 1.2280(19) N1 C2 . 1.3151(19) N1 C3 . 1.380(2) C4 C3 . 1.362(2) C4 H4 . 0.91(3) C3 H3 . 0.92(2) C2 C1 . 1.505(2) loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA O2 H2 O2 3_656 0.84 1.65 2.470(3) 165.0 C3 H3 O1 1_465 0.92 2.37 3.280(2) 170.0 C4 H4 Cg 2 0.91(3) 2.901(15) 3.688(2) 145.6(10) _cod_database_fobs_code 2242802