#------------------------------------------------------------------------------ #$Date: 2026-06-25 09:50:48 +0100 (Thu, 25 Jun 2026) $ #$Revision: 306648 $ #$URL: svn://www.crystallography.net/cod/cif/3/50/01/3500169.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_3500169 loop_ _publ_author_name 'Armel Le Bail' _publ_section_comment ; Structure solved from laboratory powder diffraction data. Indexing by using McMaille. Structure solution in direct space by using ESPOIR. Rietveld refinement by using Fullprof. Unpublished because of low quality results : H atoms not located, molecule constrained from fomepizole crystal structure, quite high thermal paremeters, satisfying low RBrag but too large RF. ; _publ_section_exptl_prep ; Commercial sample from SERATEC ; _publ_section_exptl_refinement ' ' _publ_section_references ' ?' _publ_section_title ; Fomepizole hemisulfate ; _journal_name_full 'Personal communication to COD' _journal_year 2026 _chemical_formula_moiety '[C4 H6 N2,(H2 S O4)0.5]2' _chemical_formula_sum 'C8 H14 N4 O4 S' _chemical_formula_weight 262.286 _chemical_melting_point 439 _chemical_name_common 'fomepizole hemisulfate' _chemical_name_systematic ; 4-methylpyrazole hemisulfate ; _space_group_IT_number 82 _space_group_name_Hall 'I -4' _space_group_name_H-M_alt 'I -4' _symmetry_cell_setting tetragonal _symmetry_Int_Tables_number 82 _symmetry_space_group_name_Hall 'I -4' _symmetry_space_group_name_H-M 'I -4' _audit_creation_date 25/06/2026 _audit_creation_method 'FullProf Suite' _cell_angle_alpha 90.0000 _cell_angle_beta 90.0000 _cell_angle_gamma 90.0000 _cell_formula_units_Z 4 _cell_length_a 11.0998(3) _cell_length_b 11.0998(3) _cell_length_c 10.6930(3) _cell_measurement_temperature 296 _cell_special_details ' ?' _cell_volume 1317.44(6) _computing_structure_refinement FULLPROF _computing_structure_solution 'McMaille, ESPOIR' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.5418 _diffrn_source_target Cu _exptl_special_details ' ?' _pd_calibration_special_details ' ?' _pd_instr_location ; Le Mans ; _pd_meas_2theta_range_inc 0.017000 _pd_meas_2theta_range_max 89.96700 _pd_meas_2theta_range_min 5.00600 _pd_meas_number_of_points 4999 _pd_meas_special_details ' ?' _pd_proc_2theta_range_inc 0.017000 _pd_proc_2theta_range_max 89.8960 _pd_proc_2theta_range_min 4.9350 _pd_proc_ls_pref_orient_corr ' ?' _pd_proc_ls_prof_R_factor 2.9068 _pd_proc_ls_prof_wR_expected 2.4260 _pd_proc_ls_prof_wR_factor 3.9027 _pd_proc_ls_special_details ' ?' _pd_proc_wavelength 1.540560 _pd_spec_mounting ' ?' _refine_ls_number_parameters 73 _refine_ls_number_reflns 678 _refine_ls_number_restraints 17 _refine_ls_R_I_factor 2.2193 _refine_special_details ' ?' _iucr_refine_instructions_details ; Fullprof .pcr file, followed by the .dat file COMM QMPS-028 dusted I-4 ! Current global Chi2 (Bragg contrib.) = 2.705 ! Files => DAT-file: qmps28saup-noh.dat, PCR-file: qmps28saup-noh !Job Npr Nph Nba Nex Nsc Nor Dum Iwg Ilo Ias Res Ste Nre Cry Uni Cor Opt Aut 0 5 1 39 2 0 1 1 0 0 1 0 0 0 0 0 0 0 0 ! !Ipr Ppl Ioc Mat Pcr Ls1 Ls2 Ls3 NLI Prf Ins Rpa Sym Hkl Fou Sho Ana 0 0 1 0 2 0 4 0 0 -3 0 -1 1 0 2 1 1 ! ! Lambda1 Lambda2 Ratio Bkpos Wdt Cthm muR AsyLim Rpolarz 2nd-muR -> Patt# 1 1.540560 1.544330 0.50000 50.000 20.000 1.0000 0.0000 90.00 0.0000 0.0000 ! !NCY Eps R_at R_an R_pr R_gl Thmin Step Thmax PSD Sent0 20 0.01 0.60 0.60 0.60 0.60 5.0060 0.017000 89.9670 0.000 0.000 ! !2Theta/TOF/E(Kev) Background for Pattern# 1 5.0710 2516.3555 281.00 5.7860 2388.8516 291.00 6.5000 2320.9636 301.00 7.9290 2265.0063 311.00 9.5360 2216.1448 321.00 10.6070 2087.5142 331.00 11.9460 2223.4375 341.00 12.8390 1954.1014 351.00 13.7320 1829.2106 361.00 15.2500 1666.0083 371.00 17.2140 1700.8905 381.00 18.8210 1772.2201 391.00 19.5360 2283.9939 401.00 20.3390 2192.6643 411.00 21.8570 2139.7109 421.00 24.1790 1882.5802 431.00 27.7500 1621.3125 441.00 28.8210 1572.5892 451.00 30.0710 1577.1128 461.00 31.6790 1442.4968 471.00 33.5540 1293.0159 481.00 35.5180 1121.0674 491.00 39.5360 943.3794 501.00 41.7680 993.2433 511.00 43.4640 912.3419 521.00 45.6070 847.4951 531.00 47.5710 812.3060 541.00 51.3210 762.3018 551.00 53.4640 753.9274 561.00 57.3930 733.0031 571.00 60.1610 742.9902 581.00 64.8930 669.9581 591.00 69.4460 611.9546 601.00 73.2860 572.7502 611.00 76.6790 523.3295 621.00 80.7860 508.9304 631.00 84.3570 471.7103 641.00 87.3930 442.2770 651.00 89.6250 423.0770 0.00 ! ! Excluded regions (LowT HighT) for Pattern# 1 0.00 5.00 89.00 180.00 ! ! 73 !Number of refined parameters ! ! Zero Code SyCos Code SySin Code Lambda Code MORE ->Patt# 1 0.07101 661.0 0.00000 0.0 0.00000 0.0 0.000000 0.00 0 !------------------------------------------------------------------------------- ! Data for PHASE number: 1 ==> Current R_Bragg for Pattern# 1: 2.4144 !------------------------------------------------------------------------------- C4H6N2.(H2SO4)0.5 ! !Nat Dis Ang Pr1 Pr2 Pr3 Jbt Irf Isy Str Furth ATZ Nvk Npr More 10 17 0 0.0 0.0 1.0 0 0 0 0 0 992.690 0 5 1 ! !Jvi Jdi Hel Sol Mom Ter Brind RMua RMub RMuc Jtyp Nsp_Ref Ph_Shift N_Domains 0 3 0 0 0 0 1.0000 0.0000 0.0000 0.0000 0 0 0 0 ! ! Max_dst(dist) (angles) Bond-Valence Calc. 3.5000 3.0000 1 ! I -4 <--Space group symbol !Atom Typ X Y Z Biso Occ In Fin N_t Spc /Codes S1 S 0.50000 0.50000 0.00000 13.00960 0.25000 0 0 0 0 0.00 0.00 0.00 21.00 0.00 S2 S 0.00000 0.50000 0.25000 13.00960 0.25000 0 0 0 0 0.00 0.00 0.00 21.00 0.00 O1 O 0.11379 0.49997 0.17856 13.00960 1.00000 0 0 0 0 41.00 51.00 61.00 21.00 0.00 O2 O 0.39077 0.49427 0.07703 13.00960 1.00000 0 0 0 0 71.00 81.00 91.00 21.00 0.00 C1 C 0.32119 0.68642 0.29961 10.46842 1.00000 0 0 0 0 101.00 111.00 121.00 31.00 0.00 C2 C 0.41298 0.73684 0.36793 10.46842 1.00000 0 0 0 0 131.00 141.00 151.00 31.00 0.00 C3 C 0.35702 0.81904 0.44533 10.46842 1.00000 0 0 0 0 161.00 171.00 181.00 31.00 0.00 C4 C 0.53989 0.69012 0.37055 10.46842 1.00000 0 0 0 0 191.00 201.00 211.00 31.00 0.00 N1 N 0.21590 0.71666 0.35060 10.46842 1.00000 0 0 0 0 221.00 231.00 241.00 31.00 0.00 N2 N 0.22807 0.81597 0.42922 10.46842 1.00000 0 0 0 0 251.00 261.00 271.00 31.00 0.00 !-------> Profile Parameters for Pattern # 1 ----> Phase # 1 ! Scale Shape1 Bov Str1 Str2 Str3 Strain-Model 0.1619175E-02 0.17956 0.00000 0.00000 0.00000 0.00000 0 11.00000 671.000 0.000 0.000 0.000 0.000 ! U V W X Y GauSiz LorSiz Size-Model 0.030000 -0.030983 0.021724 0.000000 0.000000 0.000000 0.000000 0 0.00 691.00 681.00 0.00 0.00 0.00 0.00 ! a b c alpha beta gamma # Cell Info 11.099797 11.099797 10.692980 90.000000 90.000000 90.000000 701.00000 701.00000 711.00000 0.00000 0.00000 0.00000 ! Pref1 Pref2 Asy1 Asy2 Asy3 Asy4 1.00000 0.00000 0.07044 0.03671 0.00000 0.00000 0.00 0.00 721.00 731.00 0.00 0.00 ! Soft distance constraints: S1 O2 1 0.00000 0.00000 0.00000 1.45000 0.01500 S2 O1 1 0.00000 0.00000 0.00000 1.45000 0.01500 O1 O1 2 0.00000 1.00000 0.00000 2.45000 0.01500 O2 O2 2 1.00000 1.00000 0.00000 2.45000 0.01500 C1 C2 1 0.00000 0.00000 0.00000 1.39100 0.01500 C1 C3 1 0.00000 0.00000 0.00000 2.19180 0.01500 C1 C4 1 0.00000 0.00000 0.00000 2.60400 0.01500 C1 N1 1 0.00000 0.00000 0.00000 1.34380 0.01500 C1 N2 1 0.00000 0.00000 0.00000 2.20910 0.01500 C2 C3 1 0.00000 0.00000 0.00000 1.39770 0.01500 C2 C4 1 0.00000 0.00000 0.00000 1.49610 0.01500 C2 N1 1 0.00000 0.00000 0.00000 2.22210 0.01500 C2 N2 1 0.00000 0.00000 0.00000 2.25640 0.01500 C3 C4 1 0.00000 0.00000 0.00000 2.59680 0.01500 C3 N1 1 0.00000 0.00000 0.00000 2.15200 0.01500 C3 N2 1 0.00000 0.00000 0.00000 1.33850 0.01500 N1 N2 1 0.00000 0.00000 0.00000 1.34900 0.01500 ! 2Th1/TOF1 2Th2/TOF2 Pattern to plot 5.006 89.000 1 Data : 5.006 0.017 89.967 2490 2520 2550 2550 2510 2510 2460 2570 2490 2480 2510 2540 2480 2510 2500 2460 2510 2440 2401 2440 2450 2430 2430 2450 2500 2540 2470 2460 2411 2372 2391 2421 2440 2450 2450 2460 2450 2470 2440 2430 2430 2401 2352 2372 2381 2343 2352 2381 2411 2401 2343 2391 2304 2500 2460 2421 2314 2430 2275 2314 2450 2333 2411 2401 2381 2362 2218 2401 2314 2314 2362 2362 2362 2381 2323 2352 2314 2314 2343 2343 2381 2381 2323 2323 2314 2314 2304 2304 2285 2285 2294 2294 2352 2304 2304 2343 2323 2343 2266 2362 2381 2323 2266 2256 2314 2304 2266 2266 2372 2294 2333 2304 2343 2381 2294 2304 2333 2343 2256 2314 2421 2343 2275 2200 2247 2362 2314 2333 2294 2333 2304 2304 2323 2304 2314 2275 2237 2256 2256 2237 2228 2285 2362 2352 2256 2275 2285 2256 2294 2275 2304 2323 2285 2181 2200 2247 2256 2218 2285 2285 2247 2275 2314 2304 2323 2228 2200 2218 2218 2209 2237 2323 2256 2275 2333 2266 2362 2228 2256 2247 2228 2275 2285 2275 2304 2362 2247 2314 2343 2333 2333 2218 2228 2314 2352 2323 2247 2190 2218 2256 2266 2256 2237 2200 2190 2218 2237 2275 2256 2200 2190 2190 2200 2209 2200 2190 2172 2162 2209 2209 2285 2362 2285 2275 2266 2275 2256 2209 2275 2200 2181 2162 2275 2275 2107 2304 2275 2144 2285 2285 2228 2247 2237 2190 2237 2237 2228 2237 2266 2256 2294 2237 2275 2266 2218 2237 2237 2181 2218 2247 2209 2209 2228 2228 2190 2172 2266 2304 2275 2256 2190 2218 2228 2228 2209 2209 2266 2200 2200 2172 2144 2134 2153 2228 2172 2181 2107 2218 2190 2134 2209 2162 2200 2218 2181 2200 2172 2247 2144 2172 2181 2116 2107 2144 2144 2134 2153 2162 2125 2098 2107 2107 2172 2218 2200 2181 2200 2209 2275 2314 2275 2285 2294 2266 2285 2200 2098 2125 2134 2190 2144 2116 2098 2088 2088 2125 2098 2107 2070 2061 2125 2116 2034 2125 2098 2190 2134 2125 2134 2088 2061 2098 2116 2200 2172 2134 2181 2200 2285 2372 2450 2500 2642 2663 2767 2948 3102 3181 3387 3600 3819 4225 4789 5535 6432 7674 9409 11621 14689 18796 24056 30415 37714 45114 52212 58806 63252 64060 59487 47873 32544 18578 9467 5242 3697 3295 3025 2820 2663 2570 2470 2530 2460 2460 2421 2450 2450 2421 2333 2333 2304 2285 2266 2247 2218 2209 2285 2266 2275 2294 2209 2134 2098 2098 2153 2190 2237 2172 2116 2125 2162 2181 2200 2200 2181 2181 2144 2088 2125 2116 2116 2153 2107 2125 2107 2144 2181 2162 2070 2107 2016 2034 2061 1954 2025 2043 1962 1971 1954 2034 1945 2007 2025 2007 1980 1927 1971 1954 1954 1936 1980 2034 1962 1962 1936 1945 1875 1927 1927 1892 1892 1980 1980 1866 1849 1884 1918 1892 1849 1858 1910 1927 1892 1832 1832 1858 1910 1927 1901 1901 1866 1832 1866 1918 1927 1866 1815 1927 1875 1849 1849 1875 1806 1739 1806 1798 1875 1764 1866 1781 1858 1739 1798 1756 1731 1806 1781 1798 1849 1858 1832 1789 1806 1815 1815 1798 1798 1823 1840 1823 1815 1722 1756 1806 1798 1823 1840 1815 1789 1832 1832 1772 1756 1739 1798 1815 1739 1697 1747 1764 1764 1739 1756 1731 1747 1722 1756 1706 1656 1722 1714 1697 1714 1756 1747 1731 1739 1697 1714 1747 1648 1648 1714 1697 1722 1739 1798 1706 1648 1681 1714 1739 1665 1689 1731 1673 1673 1706 1722 1689 1681 1681 1648 1689 1689 1689 1697 1697 1714 1697 1656 1648 1689 1706 1624 1632 1665 1665 1673 1689 1665 1714 1706 1665 1681 1714 1697 1747 1665 1689 1697 1624 1731 1747 1772 1681 1697 1739 1764 1681 1815 1764 1789 1832 1927 1971 2070 2070 2098 2172 2162 2134 2088 1998 1858 1781 1673 1689 1681 1697 1714 1722 1722 1722 1697 1656 1697 1722 1648 1673 1756 1747 1706 1697 1756 1714 1689 1681 1689 1648 1584 1689 1697 1722 1673 1648 1689 1756 1681 1681 1772 1781 1689 1722 1739 1706 1681 1714 1665 1706 1697 1739 1714 1722 1731 1673 1608 1648 1648 1673 1689 1689 1706 1681 1648 1673 1731 1714 1714 1722 1673 1673 1706 1739 1722 1656 1731 1756 1706 1697 1714 1747 1722 1656 1648 1681 1665 1689 1714 1714 1764 1731 1747 1764 1772 1739 1706 1706 1697 1747 1714 1772 1866 1798 1866 1901 1866 1875 1901 1875 1772 1781 1789 1731 1815 1697 1689 1772 1781 1789 1789 1756 1798 1866 1918 1954 1936 1945 1989 1936 1875 1798 1739 1781 1756 1697 1747 1789 1764 1772 1823 1815 1772 1772 1832 1781 1823 1781 1798 1747 1756 1884 1806 1772 1832 1798 1756 1739 1875 1731 1866 1832 1722 1772 1823 1815 1840 1866 1884 1858 1840 1858 1901 1901 1936 1910 1945 2025 2098 2134 2181 2172 2200 2275 2275 2266 2256 2237 2228 2218 2228 2285 2237 2304 2352 2391 2430 2430 2560 2621 2683 2777 2938 3125 3226 3238 3411 3733 4225 5127 6209 8136 11385 16180 23532 32184 40401 47961 54756 60172 63051 60664 53084 41534 29894 19909 12905 7709 5461 5013 5141 5715 6773 8761 11990 17030 24430 33489 43806 54289 63958 72039 75460 71770 63101 51484 37404 24806 16333 10060 6084 4396 3672 3329 3170 2992 2916 2777 2725 2714 2632 2530 2591 2570 2550 2540 2520 2540 2450 2460 2372 2372 2430 2401 2362 2314 2343 2333 2343 2333 2266 2304 2323 2401 2266 2314 2323 2285 2285 2275 2275 2314 2237 2181 2200 2218 2153 2107 2144 2190 2228 2190 2144 2200 2266 2285 2209 2181 2237 2218 2172 2209 2218 2200 2209 2153 2144 2200 2228 2256 2209 2218 2200 2153 2162 2247 2190 2134 2190 2153 2256 2079 2275 2134 2116 2228 2209 2172 2116 2190 2116 2107 2153 2144 2228 2228 2209 2209 2228 2200 2256 2181 2125 2098 2172 2144 2107 2116 2079 2043 2116 2134 2134 2107 2107 2144 2144 2116 2125 2200 2200 2116 2190 2304 2247 2256 2304 2333 2343 2411 2440 2540 2735 2905 3352 4343 5520 7413 9448 11364 13156 15178 16487 17503 17135 14762 11428 8836 6956 4998 3528 2820 2581 2510 2510 2490 2470 2632 2841 3192 3733 4543 6084 8208 10445 12566 15031 17109 18632 19265 18414 15851 12634 9683 7396 5417 3721 2862 2550 2352 2323 2209 2116 2153 2144 2107 2125 2079 2061 2153 2079 2061 2034 2025 2043 2034 2043 2034 2016 2007 2070 1989 2016 2034 2043 1971 1980 1954 1927 1989 2043 2007 1989 1927 1918 1910 1962 1962 1936 1954 1936 1892 1918 1936 1918 1892 1910 1892 1910 1892 1892 1918 1910 1875 1840 1858 1875 1884 1901 1884 1901 1901 1823 1866 1936 1866 1866 1840 1866 1892 1858 1884 1945 1849 1806 1815 1849 1918 1918 1962 1936 1875 1858 1884 1858 1918 1884 1823 1884 1892 1892 1781 1815 1858 1849 1858 1858 1858 1840 1849 1815 1858 1884 1849 1858 1866 1832 1823 1806 1815 1892 1866 1849 1892 1901 1892 1927 1954 2034 2116 2275 2440 2894 3158 3576 4096 4502 4886 5198 5127 4775 4083 3672 3147 2714 2352 2088 2016 1858 1927 1927 1875 1849 1798 1875 1798 1823 1798 1772 1806 1789 1849 1918 1815 1806 1858 1884 1901 1884 1918 1901 1962 2025 2107 2209 2391 2862 3624 4858 6400 7957 9158 10445 11642 12432 12388 11321 9860 7992 6241 4984 4045 2948 2275 2043 1980 1910 1918 1806 1781 1798 1815 1789 1722 1714 1756 1706 1714 1697 1665 1739 1747 1681 1714 1747 1706 1747 1756 1739 1681 1722 1681 1697 1673 1697 1731 1697 1747 1756 1722 1697 1689 1689 1689 1681 1673 1689 1665 1648 1697 1722 1731 1739 1731 1681 1673 1689 1689 1648 1648 1731 1673 1640 1665 1608 1722 1731 1689 1706 1756 1656 1624 1624 1665 1689 1608 1624 1648 1681 1689 1640 1616 1592 1640 1665 1600 1648 1600 1656 1673 1616 1608 1608 1608 1576 1608 1673 1608 1616 1640 1616 1592 1632 1648 1616 1616 1656 1616 1608 1560 1544 1537 1560 1640 1608 1592 1552 1584 1592 1640 1600 1552 1521 1600 1537 1665 1624 1592 1576 1608 1640 1616 1616 1544 1576 1616 1544 1521 1600 1584 1632 1552 1482 1459 1529 1624 1600 1513 1576 1624 1616 1648 1576 1544 1568 1537 1513 1560 1608 1600 1560 1560 1624 1616 1576 1616 1648 1632 1600 1616 1648 1681 1640 1648 1665 1665 1681 1640 1772 1648 1689 1681 1608 1632 1592 1584 1521 1600 1568 1632 1584 1529 1576 1568 1608 1584 1656 1568 1600 1656 1592 1592 1632 1640 1648 1673 1616 1616 1608 1632 1665 1681 1681 1648 1697 1789 1840 1954 2116 2391 2927 3576 4316 5041 5595 6241 6724 6906 6691 5852 4900 4476 4186 4212 4476 5358 6823 8686 10384 11686 13019 13596 14256 13225 11278 9428 7586 6432 5170 3906 2862 2190 1884 1884 1789 1764 1840 1849 2016 2052 2314 2777 3058 3329 3457 3721 4045 4134 3844 3352 2852 2632 2510 2266 1980 1756 1665 1616 1592 1552 1529 1552 1560 1505 1537 1482 1475 1544 1529 1552 1505 1467 1459 1505 1475 1560 1552 1490 1560 1452 1498 1444 1505 1452 1421 1436 1467 1452 1552 1459 1513 1475 1467 1436 1406 1452 1459 1421 1444 1406 1391 1421 1406 1406 1444 1421 1414 1406 1414 1429 1452 1444 1444 1475 1475 1521 1544 1568 1584 1656 1866 2190 2550 2820 3014 3204 3376 3434 3422 3091 2714 2530 2323 2162 1927 1722 1544 1444 1391 1467 1399 1399 1399 1429 1414 1429 1332 1362 1282 1303 1354 1399 1384 1340 1318 1354 1384 1399 1414 1406 1376 1347 1347 1354 1325 1318 1310 1340 1369 1325 1332 1325 1362 1391 1354 1332 1318 1340 1391 1332 1310 1296 1340 1376 1369 1376 1325 1340 1347 1325 1303 1347 1332 1325 1459 1459 1498 1592 1689 1706 1706 1815 1747 1747 1756 1568 1444 1406 1436 1354 1325 1289 1310 1362 1310 1340 1296 1267 1232 1246 1260 1239 1274 1267 1246 1246 1260 1267 1289 1296 1289 1260 1260 1303 1318 1267 1253 1211 1218 1267 1274 1303 1267 1303 1318 1436 1505 1505 1552 1632 1624 1537 1513 1490 1406 1406 1376 1296 1282 1296 1218 1163 1190 1183 1260 1183 1239 1289 1253 1211 1156 1149 1163 1267 1253 1246 1267 1303 1369 1459 1648 1739 1849 2079 2256 2333 2323 2172 1998 1884 1815 1739 1656 1475 1332 1282 1232 1218 1232 1218 1170 1149 1156 1149 1149 1149 1204 1190 1197 1149 1211 1163 1163 1163 1176 1129 1149 1122 1122 1109 1170 1069 1116 1176 1142 1149 1136 1096 1082 1176 1116 1109 1176 1163 1136 1170 1204 1176 1129 1082 1109 1136 1116 1136 1142 1129 1109 1116 1096 1096 1149 1163 1149 1122 1129 1190 1149 1190 1136 1142 1170 1142 1176 1129 1096 1122 1232 1197 1296 1467 1600 1747 1789 1989 2052 2200 2228 2043 1731 1608 1576 1576 1505 1354 1225 1197 1109 1076 1183 1096 1129 1116 1089 1089 1069 1076 1069 1069 1063 1069 1063 1056 1037 1056 1063 1056 1056 1043 1050 1063 1037 992 1030 1063 1069 1069 1122 1163 1211 1384 1529 1656 1832 1962 2088 2247 2098 2144 1962 1731 1632 1560 1429 1384 1325 1109 1037 1037 1109 1109 1056 1076 1089 1056 1024 1050 1024 1043 1043 1005 1011 1030 1018 1043 999 1011 1018 1043 1030 992 1011 1011 999 1005 992 1018 1024 1005 986 992 1005 1030 1024 1037 1018 1043 1024 1063 1082 1082 1149 1197 1149 1096 1129 1109 1116 1063 1030 1037 1030 1089 986 999 986 1069 1142 1122 1163 1163 1260 1232 1232 1260 1239 1239 1176 1136 1102 1063 1082 1069 1030 980 955 961 949 986 986 936 961 961 961 1018 986 949 1005 973 955 986 999 1005 986 961 955 967 967 1043 1030 973 999 973 949 930 973 949 930 955 930 1011 1018 1005 1005 912 973 942 924 949 967 955 955 930 955 924 949 967 999 1005 967 936 967 973 973 967 973 1018 1024 1011 999 1076 1170 1246 1282 1310 1310 1362 1354 1310 1232 1176 1122 1129 1170 1129 1063 1030 967 936 980 980 1050 918 967 967 942 986 930 967 980 961 999 1011 999 986 949 992 1011 1018 986 980 973 986 936 955 973 1043 1109 1156 1260 1340 1406 1414 1369 1347 1282 1232 1225 1197 1170 1129 1089 1018 1005 992 999 967 961 999 1005 973 980 961 961 999 1076 986 986 980 1011 1030 1043 1076 1043 1122 1149 1239 1552 1927 2352 2714 2927 3047 3158 3318 3114 2841 2550 2247 2125 2098 1866 1665 1414 1218 1096 1030 1096 1082 1037 1076 1082 1076 1129 1170 1253 1421 1706 2209 2809 3204 3552 3944 4343 4802 4858 4290 3576 2959 2714 2777 2756 2450 1892 1421 1197 1129 1116 1116 1076 986 1082 999 1096 1183 1296 1347 1459 1537 1600 1681 1640 1568 1429 1296 1303 1289 1267 1239 1142 1069 1018 973 967 967 936 949 942 900 936 961 949 949 955 949 949 936 967 955 961 961 888 924 961 906 918 949 949 912 949 961 924 930 894 961 967 918 888 924 870 912 900 906 967 930 888 894 882 906 906 882 864 930 936 900 930 876 912 936 924 912 936 900 876 864 864 882 900 930 912 894 888 876 870 942 942 894 912 900 870 906 912 894 906 829 841 912 936 853 870 930 876 864 900 894 906 841 847 858 858 924 864 835 858 870 906 930 870 858 870 900 942 900 858 882 864 870 882 888 906 936 949 967 930 906 949 986 1005 1018 1069 1129 1142 1163 1197 1204 1204 1142 1096 1037 1030 1056 1024 992 986 930 930 888 882 882 870 870 918 847 876 894 812 906 900 847 824 876 847 801 853 870 853 778 876 853 858 841 847 841 824 858 888 853 835 812 790 853 870 829 824 853 847 824 847 858 870 835 841 853 882 870 870 847 847 847 900 888 858 870 894 841 888 906 924 912 906 906 912 894 924 876 829 870 882 864 835 807 847 888 812 841 818 853 841 818 829 853 795 801 835 835 818 818 824 812 812 812 807 824 858 870 841 795 778 790 740 762 795 824 835 835 864 829 824 801 790 818 824 853 812 818 818 812 858 818 801 824 888 812 818 841 841 847 841 818 829 876 795 818 853 818 829 795 807 841 818 807 824 807 829 835 841 829 812 841 841 818 812 835 835 829 841 818 824 841 841 818 790 807 829 812 864 812 824 829 829 795 801 829 882 924 1037 1102 1116 1211 1218 1267 1225 1225 1109 1102 1069 1043 1063 1030 1011 992 930 824 835 853 847 807 801 841 824 790 818 835 818 812 812 801 778 801 812 812 824 801 767 801 818 807 824 847 829 841 841 829 858 882 882 930 1005 1149 1332 1459 1560 1747 1798 1823 1866 1823 1681 1505 1475 1369 1362 1318 1318 1163 1102 999 967 829 841 853 824 795 835 795 824 835 841 812 790 767 767 773 778 812 818 807 829 824 824 818 773 773 778 745 778 824 824 812 801 812 847 906 930 924 1082 1109 1253 1282 1232 1332 1225 1142 1076 1063 1030 1011 1024 1037 949 906 807 784 784 835 784 745 790 773 807 812 790 740 790 807 778 801 841 824 853 918 906 924 949 999 992 924 882 876 870 888 930 949 936 894 882 835 784 790 790 795 784 773 812 784 751 847 751 751 835 767 724 801 784 762 745 756 784 745 784 773 778 708 778 773 756 756 718 756 756 740 773 784 778 762 767 745 762 756 767 773 734 713 729 751 751 767 729 751 767 767 751 729 708 724 751 778 807 801 829 853 829 835 894 882 882 906 864 829 807 829 784 818 790 807 801 847 807 734 692 790 784 784 784 801 790 812 795 773 756 762 756 745 756 795 784 740 745 745 734 751 773 778 762 756 751 778 729 756 751 718 751 762 762 724 729 734 751 751 756 762 756 740 767 729 713 697 702 767 795 729 697 756 767 824 784 729 767 767 767 756 745 740 762 767 812 795 807 853 864 864 841 818 784 784 835 818 801 801 762 745 718 740 784 762 718 734 751 740 734 745 708 778 745 745 778 756 767 762 724 778 734 756 762 751 778 745 756 756 773 841 955 912 1024 1005 1063 1056 1082 1050 1018 936 870 942 930 924 942 918 870 795 751 724 713 729 756 756 740 745 756 745 740 724 729 762 784 801 784 773 762 778 784 773 818 841 900 930 949 973 986 949 942 835 807 841 829 888 876 876 829 818 795 734 745 773 751 734 718 724 740 756 734 713 713 724 745 756 740 713 708 708 734 756 745 734 718 740 734 734 729 751 740 734 762 762 801 751 734 708 724 734 751 751 729 778 686 697 740 697 718 713 718 762 790 773 756 778 812 790 824 847 795 801 824 773 784 790 767 812 812 790 790 767 762 729 751 778 818 858 1005 1149 1211 1225 1267 1260 1218 1142 1063 1024 999 1018 986 986 1011 1024 936 864 762 751 734 740 756 756 702 734 681 729 745 740 745 734 681 751 734 724 708 713 708 713 702 718 729 778 740 702 740 729 718 718 708 708 702 692 692 718 729 734 729 718 702 713 666 655 686 745 745 713 724 697 724 784 729 686 713 713 686 708 784 745 708 762 756 767 773 818 708 756 762 762 724 773 724 724 718 762 734 767 801 784 818 807 841 858 790 790 784 745 790 790 762 751 795 790 751 778 773 734 713 702 718 724 718 718 724 718 745 751 762 847 853 858 864 829 841 812 824 824 778 773 751 762 795 756 756 740 734 655 676 734 686 697 718 686 686 734 713 702 767 718 713 702 718 718 708 708 702 702 708 697 697 718 718 713 708 708 729 713 713 692 681 718 708 713 740 740 708 681 740 745 692 681 697 718 762 708 697 734 745 734 818 807 858 876 906 906 824 847 773 729 818 756 807 824 807 807 807 778 778 729 708 692 692 676 702 724 676 692 718 702 686 697 692 718 729 708 740 745 708 686 676 708 734 702 708 729 767 790 784 767 807 853 858 853 841 829 801 778 762 734 767 790 812 824 801 767 697 724 708 729 713 676 762 729 729 713 718 729 778 824 835 841 841 882 876 858 847 864 882 900 980 1005 999 999 992 967 894 841 818 847 858 864 847 807 829 841 767 841 824 784 795 713 740 756 718 708 767 724 734 762 778 734 767 697 686 640 666 729 729 734 724 702 686 686 718 702 692 697 745 724 718 734 718 708 729 767 773 829 912 986 1043 1076 1109 1089 1011 949 882 847 870 847 888 949 949 955 918 876 853 795 751 718 751 713 702 697 724 734 745 708 702 734 713 835 778 829 829 812 784 745 734 729 734 718 745 762 767 795 767 756 751 724 762 773 756 729 729 724 676 713 751 708 676 660 692 713 692 671 686 697 751 745 686 708 702 708 692 702 718 724 734 686 762 708 640 718 666 692 681 697 692 655 666 655 625 645 686 681 676 692 635 650 686 702 660 650 697 692 655 676 640 655 676 660 640 660 702 681 697 702 655 640 655 650 640 645 660 676 650 671 671 645 635 666 610 640 645 666 671 620 640 630 635 676 671 671 655 645 666 666 655 655 640 660 640 610 640 660 645 650 666 645 640 645 681 686 655 625 620 625 635 650 645 660 671 650 655 660 650 635 620 640 625 650 660 655 681 660 666 681 681 640 635 660 666 645 610 635 630 650 610 640 645 640 650 630 697 666 640 640 645 660 666 666 640 702 650 650 671 655 615 655 666 635 625 676 686 655 686 734 718 729 740 729 729 734 724 676 655 686 702 655 686 697 718 724 713 708 692 697 635 655 660 650 681 650 666 650 640 630 640 650 630 655 640 620 645 581 666 635 620 640 630 650 630 630 620 640 600 615 630 650 640 645 655 671 660 625 620 635 625 630 635 645 666 660 630 635 671 620 595 660 635 615 630 676 650 630 640 630 620 605 590 615 620 686 676 692 692 795 702 708 734 729 625 645 660 610 650 655 671 686 676 655 681 676 640 635 650 635 600 581 620 625 620 610 605 625 630 640 666 645 666 655 666 681 681 676 645 645 681 681 686 681 718 713 686 702 740 671 640 610 615 645 671 676 630 692 676 645 640 605 605 543 562 655 620 630 640 610 590 600 610 635 610 595 581 571 610 625 600 610 630 625 586 562 581 605 590 600 615 630 610 586 557 552 581 590 605 595 595 620 625 615 576 600 635 655 686 676 724 708 734 671 666 635 635 655 566 605 635 650 660 635 610 615 610 576 615 625 576 620 615 586 566 562 590 581 576 605 581 557 566 581 581 562 571 576 600 620 640 666 640 686 708 708 724 708 697 655 620 595 605 595 645 660 697 645 620 655 630 671 610 610 615 645 620 590 571 595 586 557 534 581 595 571 571 581 600 581 590 600 590 595 610 605 557 586 595 581 610 605 595 630 600 590 615 640 620 586 590 576 576 586 581 610 635 590 600 590 581 576 571 590 595 581 635 543 557 566 548 534 571 562 557 557 571 615 595 562 571 590 605 640 630 650 671 676 666 655 625 625 620 610 615 615 595 610 630 625 615 590 586 586 576 600 571 557 566 571 586 615 625 630 681 697 666 692 702 660 620 625 600 562 562 625 610 666 625 605 562 640 595 571 548 595 581 571 557 576 586 538 557 566 543 581 590 590 595 586 595 576 538 529 529 548 562 576 586 605 590 586 586 590 566 571 562 576 538 543 548 552 576 600 571 557 595 590 595 650 645 671 671 625 625 543 552 557 576 571 586 600 576 625 635 605 590 571 586 538 552 552 571 534 548 524 566 557 543 515 538 552 552 576 557 515 520 529 529 543 557 557 557 581 557 571 562 538 548 538 538 538 529 538 557 543 557 548 576 534 538 538 511 543 520 529 529 552 538 548 529 543 557 538 552 529 524 506 543 557 562 562 562 557 524 493 534 552 538 557 524 502 506 538 520 520 534 557 557 529 534 576 615 630 620 620 645 562 538 538 543 548 543 571 586 576 571 595 576 610 557 566 562 566 562 548 524 497 548 524 511 515 548 543 529 538 538 506 506 548 562 548 524 538 534 524 520 538 562 562 529 493 497 515 538 562 538 524 515 520 511 529 524 520 515 506 543 529 534 506 480 462 581 548 552 548 552 557 562 520 497 506 552 529 566 480 497 511 497 520 515 506 511 524 493 497 511 538 524 529 515 520 524 511 524 543 515 524 524 520 524 524 548 543 515 515 538 552 552 534 548 562 538 529 538 534 529 511 502 520 502 515 506 543 538 543 552 615 552 543 562 538 552 571 511 557 610 590 600 586 576 566 548 566 548 543 538 520 543 529 506 524 548 543 529 520 548 538 520 506 497 520 538 520 497 520 524 511 515 484 493 502 497 515 488 502 515 552 502 484 488 529 493 520 497 529 552 467 534 529 493 493 506 529 520 511 497 467 511 488 511 471 480 506 502 515 493 480 488 511 520 497 506 506 488 506 520 493 484 497 506 506 502 515 548 506 515 506 488 497 506 538 520 534 529 538 524 520 524 543 502 502 529 515 506 576 524 552 524 502 552 502 506 515 529 534 484 506 484 488 515 548 524 524 543 529 502 506 520 506 524 529 529 506 534 576 576 586 600 610 590 566 529 467 488 497 520 488 484 497 520 515 562 557 502 538 484 538 534 506 488 475 493 467 488 502 488 467 524 462 497 484 520 471 458 497 506 520 520 511 480 493 493 475 488 502 529 520 515 520 515 543 524 520 538 502 475 493 480 493 502 506 497 529 520 524 529 534 502 471 515 511 497 502 488 506 571 548 538 586 586 552 576 557 538 548 543 538 557 534 534 502 538 529 538 538 548 534 524 529 515 511 520 529 484 484 511 502 488 484 484 480 493 520 524 497 493 506 488 480 488 497 493 502 471 454 488 493 488 480 475 454 467 493 497 488 475 480 458 458 493 475 467 475 493 458 462 511 475 471 458 475 471 488 449 471 475 471 502 506 502 493 484 511 502 488 488 493 484 471 480 484 488 462 445 471 520 506 475 471 488 502 497 502 467 480 437 454 467 506 493 506 502 480 506 506 467 471 502 529 462 437 488 458 449 488 454 484 471 484 475 445 484 488 449 467 458 445 441 458 488 480 449 454 484 488 471 467 454 433 449 458 454 467 458 441 445 433 475 484 454 524 488 480 502 493 524 462 502 471 475 462 458 462 493 449 484 488 515 502 488 511 488 462 475 493 480 471 497 520 524 506 529 511 548 515 497 488 471 462 449 467 471 484 511 484 493 511 497 488 462 471 467 467 471 467 458 475 458 467 454 484 493 475 454 420 428 480 458 428 445 471 428 488 462 471 471 449 467 458 462 445 462 445 420 445 445 458 454 445 420 458 462 428 437 467 480 437 424 428 458 462 467 467 449 445 437 449 454 445 445 484 475 480 462 484 493 458 467 467 445 449 428 445 441 428 433 441 462 475 502 475 441 454 475 471 467 416 441 445 462 462 441 428 428 416 428 458 454 449 449 437 416 441 445 449 454 445 449 437 441 441 441 458 458 458 462 471 458 454 449 441 433 428 445 424 420 400 404 467 433 433 404 433 462 445 428 420 445 428 458 428 449 416 433 445 441 454 441 420 428 467 475 454 458 475 471 462 467 445 428 416 428 445 462 458 441 454 454 467 467 458 445 433 424 412 416 428 441 437 462 484 471 428 424 445 441 449 433 412 445 441 400 445 400 408 408 441 400 454 454 458 445 445 471 437 396 404 420 416 441 458 428 437 412 424 424 433 441 445 449 433 445 467 449 458 467 445 454 462 458 437 441 454 437 424 433 467 454 445 433 458 433 437 420 412 416 462 437 449 420 437 437 437 416 420 428 445 449 420 408 400 445 433 420 416 424 408 416 433 445 449 428 392 388 388 ; _cod_data_source_file fomepizole-hemisulfate.cif _cod_data_source_block C4H6N2.(H2SO4)0.5 _cod_depositor_comments ; The following automatic conversions were performed: data item '_symmetry_cell_setting' value 'Tetragonal' was changed to 'tetragonal' in accordance with the built-in table derived from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated on 2014-11-21. Automatic conversion script Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas ; _cod_original_cell_volume 1317.43(5) _cod_database_code 3500169 _pd_proc_ls_prof_cr_factor 8.7290 _pd_proc_ls_prof_cwr_factor 7.4391 _pd_proc_ls_prof_cwr_expected 4.6243 _pd_proc_ls_prof_chi2 2.5879 _pd_proc_ls_prof_echi2 2.6681 loop_ _publ_manuscript_incl_extra_item _publ_manuscript_incl_extra_info _publ_manuscript_incl_extra_defn '_pd_proc_ls_prof_cR_factor' 'Prof. R-factor CORRECTED for background' no '_pd_proc_ls_prof_cwR_factor' 'wProf.R-factor CORRECTED for background' no '_pd_proc_ls_prof_cwR_expected' 'wProf.Expected CORRECTED for background' no '_pd_proc_ls_prof_chi2' 'Chi-square for all considered points' no '_pd_proc_ls_prof_echi2' 'Chi-2 for points with Bragg contribution' no loop_ _symmetry_equiv_pos_as_xyz x,y,z y,-x,-z -x,-y,z -y,x,-z 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 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_adp_type _atom_site_type_symbol S1 0.50000 0.50000 0.00000 0.1648(17) 1.00000 Uiso S S2 0.00000 0.50000 0.25000 0.1648(17) 1.00000 Uiso S O1 0.1138(6) 0.5000(14) 0.1786(9) 0.1648(17) 1.00000 Uiso O O2 0.3908(5) 0.4943(13) 0.0770(9) 0.1648(17) 1.00000 Uiso O C1 0.3212(6) 0.6864(13) 0.2996(12) 0.1326(16) 1.00000 Uiso C C2 0.4130(6) 0.7368(17) 0.368(2) 0.1326(16) 1.00000 Uiso C C3 0.3570(7) 0.8190(11) 0.4453(11) 0.1326(16) 1.00000 Uiso C C4 0.5399(7) 0.6901(9) 0.3706(14) 0.1326(16) 1.00000 Uiso C N1 0.2159(7) 0.7167(14) 0.3506(15) 0.1326(16) 1.00000 Uiso N N2 0.2281(7) 0.8160(10) 0.4292(9) 0.1326(16) 1.00000 Uiso N loop_ _atom_type_symbol _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source S 6.90530 1.46790 5.20340 22.21510 1.43790 0.25360 1.58630 56.17200 0.86690 0.31900 0.55700 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 O 3.04850 13.27710 2.28680 5.70110 1.54630 0.32390 0.86700 32.90890 0.25080 0.04700 0.03200 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 C 2.31000 20.84390 1.02000 10.20750 1.58860 0.56870 0.86500 51.65120 0.21560 0.01700 0.00900 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 N 12.21260 0.00570 3.13220 9.89330 2.01250 28.99750 1.16630 0.58260 -11.52900 0.02900 0.01800 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 O2 S1 O2 108.4(12) 1_555 2_565 O2 S1 O2 111.7(7) 1_555 3_665 O2 S1 O2 108.4(11) 1_555 4_655 O2 S1 O2 108.4(11) 2_565 3_665 O2 S1 O2 111.7(15) 2_565 4_655 O2 S1 O2 108.4(12) 3_665 4_655 O1 S2 O1 117.7(8) 1_555 3_565 O1 S2 O1 105.5(12) 1_555 6_455 O1 S2 O1 105.5(12) 1_555 8_555 O1 S2 O1 105.5(12) 3_565 6_455 O1 S2 O1 105.5(12) 3_565 8_555 O1 S2 O1 117.7(17) 6_455 8_555 S2 O1 N1 115.2(9) 1_555 6_455 O1 O1 O1 57.5(6) 3_565 6_455 O1 O1 O1 57.5(6) 3_565 8_555 O1 O1 N1 115.3(8) 3_565 6_455 O1 O1 O1 65.0(8) 6_455 8_555 O1 O1 N1 79.8(8) 6_455 6_455 O1 O1 N1 141.9(11) 8_555 6_455 S1 O2 N2 106.9(7) 1_555 6_455 S1 O2 N2 92.2(6) 1_555 7_564 O2 O2 O2 59.3(6) 2_565 3_665 O2 O2 O2 61.4(7) 2_565 4_655 O2 O2 N2 130.1(9) 2_565 6_455 O2 O2 N2 57.4(6) 2_565 7_564 O2 O2 O2 59.3(6) 3_665 4_655 O2 O2 N2 111.6(7) 3_665 6_455 O2 O2 N2 114.2(6) 3_665 7_564 O2 O2 N2 72.3(7) 4_655 6_455 O2 O2 N2 102.4(7) 4_655 7_564 N2 O2 N2 121.4(8) 6_455 7_564 C2 C1 N1 109.3(12) 1_555 1_555 C2 C1 N2 75.7(11) 1_555 1_555 C3 C1 C4 66.5(7) 1_555 1_555 C3 C1 N1 72.4(11) 1_555 1_555 C4 C1 N1 135.3(10) 1_555 1_555 C4 C1 N2 104.1(7) 1_555 1_555 C1 C2 C3 104.7(17) 1_555 1_555 C1 C2 C4 124.4(12) 1_555 1_555 C1 C2 N2 69.5(11) 1_555 1_555 C3 C2 C4 129.8(14) 1_555 1_555 C3 C2 N1 70.8(12) 1_555 1_555 C4 C2 N1 153.7(9) 1_555 1_555 C4 C2 N2 162.4(10) 1_555 1_555 C1 C3 C4 63.4(7) 1_555 1_555 C1 C3 N2 73.6(10) 1_555 1_555 C2 C3 N1 72.6(11) 1_555 1_555 C2 C3 N2 111.1(14) 1_555 1_555 C4 C3 N1 97.5(7) 1_555 1_555 C4 C3 N2 136.3(9) 1_555 1_555 C1 C4 C3 50.0(6) 1_555 1_555 O1 N1 C1 129.1(9) 8_555 1_555 O1 N1 C2 160.4(7) 8_555 1_555 O1 N1 C3 156.8(8) 8_555 1_555 O1 N1 N2 119.7(12) 8_555 1_555 C1 N1 C3 72.1(11) 1_555 1_555 C1 N1 N2 111.2(15) 1_555 1_555 C2 N1 N2 76.9(11) 1_555 1_555 O2 N2 O2 50.3(5) 7_565 8_555 O2 N2 C1 173.7(10) 7_565 1_555 O2 N2 C2 144.7(9) 7_565 1_555 O2 N2 C3 111.4(9) 7_565 1_555 O2 N2 N1 147.8(15) 7_565 1_555 O2 N2 C1 128.6(8) 8_555 1_555 O2 N2 C2 161.6(7) 8_555 1_555 O2 N2 C3 159.4(8) 8_555 1_555 O2 N2 N1 98.3(12) 8_555 1_555 C1 N2 C3 68.4(10) 1_555 1_555 C2 N2 N1 67.5(10) 1_555 1_555 C3 N2 N1 100.8(14) 1_555 1_555 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 S1 O2 1.467(8) 1_555 S2 O1 1.476(8) 1_555 O1 O1 2.526(10) 3_565 O1 O1 2.350(16) 6_455 O2 O2 2.379(15) 2_565 O2 O2 2.427(8) 3_665 O2 O2 2.379(15) 4_655 C1 C2 1.373(18) 1_555 C1 C3 2.180(18) 1_555 C1 C4 2.544(12) 1_555 C1 N1 1.333(14) 1_555 C2 C3 1.38(3) 1_555 C2 C4 1.501(13) 1_555 C3 N2 1.441(11) 1_555 C4 C2 1.501(13) 1_555 N1 O1 2.673(14) 8_555 N1 N2 1.393(19) 1_555 N2 O2 2.605(11) 8_555