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| author | muon-spectroscopy-computational-project |
|---|---|
| date | Fri, 23 Aug 2024 14:10:38 +0000 |
| parents | edf7f8ccf4af |
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#------------------------------------------------------------------------------ #$Date: 2021-10-09 01:09:41 +0300 (Sat, 09 Oct 2021) $ #$Revision: 269866 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/56/48/1564889.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_1564889 loop_ _publ_author_name 'Ma, KeYuan' 'Lef\`evre, Robin' 'Li, Qingtian' 'Lago, Jorge' 'Blacque, Olivier' 'Yang, Wanli' 'von Rohr, Fabian O.' _publ_section_title ; Synthetic control over polymorph formation in the d-band semiconductor system FeS2 ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/D1SC03026D _journal_year 2021 _chemical_formula_moiety 'Fe S2' _chemical_formula_sum 'Fe S2' _chemical_formula_weight 119.97 _chemical_name_systematic Marcasite _space_group_crystal_system orthorhombic _space_group_IT_number 58 _space_group_name_Hall '-P 2 2n' _space_group_name_H-M_alt 'P n n m' _atom_sites_solution_primary dual _audit_creation_date 2018-05-07 _audit_creation_method ; Olex2 1.2 (compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492) ; _audit_update_record ; 2021-02-24 deposited with the CCDC. 2021-09-20 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 4.4474(4) _cell_length_b 5.4287(4) _cell_length_c 3.3852(3) _cell_measurement_reflns_used 884 _cell_measurement_temperature 160(1) _cell_measurement_theta_max 32.6 _cell_measurement_theta_min 5.9 _cell_volume 81.731(12) _computing_cell_refinement 'CrysAlisPro 1.171.39.13a (Rigaku OD, 2015)' _computing_data_collection 'CrysAlisPro 1.171.39.13a (Rigaku OD, 2015)' _computing_data_reduction 'CrysAlisPro 1.171.39.13a (Rigaku OD, 2015)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015b)' _computing_structure_solution 'ShelXT (Sheldrick, 2015a)' _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 160(1) _diffrn_detector 'CCD plate' _diffrn_detector_type 'Pilatus 200K' _diffrn_measured_fraction_theta_full 0.978 _diffrn_measured_fraction_theta_max 0.982 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames #-------------------------------------------------------------------------- 1 \w -27.00 22.00 0.50 0.40 -- -10.35 -99.00-120.00 98 2 \w -20.00 67.00 0.50 0.40 -- -10.35 38.00 150.00 174 3 \w -23.00 64.00 0.50 0.40 -- -10.35 51.00 61.00 174 4 \w -68.00 18.00 0.50 0.40 -- 9.10 -38.00 -60.00 172 5 \w -27.00 20.00 0.50 0.40 -- -10.35 -99.00 120.00 94 6 \w -20.00 69.00 0.50 0.40 -- -10.35 19.00-120.00 178 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'XtaLAB Synergy, Dualflex, Pilatus 200K' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 0.0324086000 _diffrn_orient_matrix_UB_12 0.1195180000 _diffrn_orient_matrix_UB_13 -0.1285090000 _diffrn_orient_matrix_UB_21 -0.1184482000 _diffrn_orient_matrix_UB_22 0.0643839000 _diffrn_orient_matrix_UB_23 0.0259992000 _diffrn_orient_matrix_UB_31 0.0446231000 _diffrn_orient_matrix_UB_32 0.0840167000 _diffrn_orient_matrix_UB_33 0.1631699000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0582 _diffrn_reflns_av_unetI/netI 0.0244 _diffrn_reflns_Laue_measured_fraction_full 0.978 _diffrn_reflns_Laue_measured_fraction_max 0.982 _diffrn_reflns_limit_h_max 5 _diffrn_reflns_limit_h_min -5 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_l_max 4 _diffrn_reflns_limit_l_min -4 _diffrn_reflns_number 979 _diffrn_reflns_point_group_measured_fraction_full 0.978 _diffrn_reflns_point_group_measured_fraction_max 0.982 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.866 _diffrn_reflns_theta_min 5.929 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'PhotonJet (Mo) X-ray Source' _exptl_absorpt_coefficient_mu 11.144 _exptl_absorpt_correction_T_max 0.883 _exptl_absorpt_correction_T_min 0.505 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details ; CrysAlisPro 1.171.39.13a (Rigaku Oxford Diffraction, 2015) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour black _exptl_crystal_density_diffrn 4.875 _exptl_crystal_description plate _exptl_crystal_F_000 116 _exptl_crystal_recrystallization_method 'Hydrothermal method' _exptl_crystal_size_max 0.09 _exptl_crystal_size_mid 0.06 _exptl_crystal_size_min 0.015 _refine_diff_density_max 1.840 _refine_diff_density_min -0.930 _refine_diff_density_rms 0.256 _refine_ls_extinction_coef 0.26(3) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL-2018/3 (Sheldrick, 2018)' _refine_ls_goodness_of_fit_ref 1.187 _refine_ls_hydrogen_treatment undef _refine_ls_matrix_type full _refine_ls_number_parameters 12 _refine_ls_number_reflns 112 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.187 _refine_ls_R_factor_all 0.0266 _refine_ls_R_factor_gt 0.0253 _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^)+(0.0350P)^2^+0.2064P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0631 _refine_ls_wR_factor_ref 0.0638 _reflns_Friedel_coverage 0.000 _reflns_number_gt 105 _reflns_number_total 112 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1sc03026d2.cif _cod_data_source_block kma0205 _cod_database_code 1564889 _shelx_shelxl_version_number 2018/3 _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_max 0.851 _shelx_estimated_absorpt_t_min 0.434 _shelx_res_file ; TITL exp_202_a.res in Pnnm new.res created by SHELXL-2018/3 at 13:53:49 on 04-May-2018 CELL 0.71073 4.4474 5.4287 3.3852 90 90 90 ZERR 2 0.0004 0.0004 0.0003 0 0 0 LATT 1 SYMM -X,-Y,+Z SYMM 0.5+X,0.5-Y,0.5-Z SYMM 0.5-X,0.5+Y,0.5-Z SFAC Fe S UNIT 2 4 L.S. 8 0 0 PLAN 20 SIZE 0.015 0.06 0.09 TEMP -113.1(10) list 4 fmap 2 53 acta SHEL 100 0.76 OMIT 0 2 0 OMIT 0 6 0 REM <olex2.extras> REM <HklSrc "%.\\new.hkl"> REM </olex2.extras> WGHT 0.035000 0.206400 EXTI 0.256184 FVAR 3.97198 FE1 1 0.000000 0.000000 0.000000 10.25000 0.00313 0.00347 = 0.00316 0.00000 0.00000 0.00016 S1 2 0.199942 0.378036 0.000000 10.50000 0.00320 0.00358 = 0.00371 0.00000 0.00000 -0.00005 HKLF 4 REM exp_202_a.res in Pnnm REM wR2 = 0.0638, GooF = S = 1.187, Restrained GooF = 1.187 for all data REM R1 = 0.0253 for 105 Fo > 4sig(Fo) and 0.0266 for all 112 data REM 12 parameters refined using 0 restraints END WGHT 0.0350 0.2067 REM Highest difference peak 1.840, deepest hole -0.930, 1-sigma level 0.256 Q1 1 0.0000 0.5000 0.0000 10.25000 0.05 1.84 Q2 1 0.1984 0.1378 0.0000 10.50000 0.05 0.88 Q3 1 0.5044 0.2392 0.0000 10.50000 0.05 0.72 Q4 1 0.1940 0.5020 -0.2098 11.00000 0.05 0.62 Q5 1 0.1599 0.0184 -0.1776 11.00000 0.05 0.50 Q6 1 0.3043 0.3555 0.1036 11.00000 0.05 0.49 Q7 1 -0.0565 0.3615 0.2794 11.00000 0.05 0.49 Q8 1 0.2838 0.3744 0.0000 10.50000 0.05 0.47 Q9 1 0.0217 -0.1391 0.2335 11.00000 0.05 0.45 Q10 1 0.3072 0.6251 0.0000 10.50000 0.05 0.39 Q11 1 0.2041 0.2445 -0.3244 11.00000 0.05 0.35 Q12 1 0.0920 0.3079 -0.0913 11.00000 0.05 0.33 Q13 1 0.3464 -0.1021 0.0000 10.50000 0.05 0.19 Q14 1 -0.1475 0.2088 0.0000 10.50000 0.05 0.15 Q15 1 0.0000 0.5000 -0.5000 10.25000 0.05 0.08 ; _shelx_res_checksum 62083 _shelx_hkl_file ; 0 1 0 17.0301 12.9717 2 0 -1 0 45.0595 14.3535 1 0 1 0 6.46844 12.1951 4 0 2 0 30086.5 1004.65 2 0 -2 0 32428.3 984.332 1 0 2 0 33217.3 1057.85 4 0 3 0-20.9750 29.4424 4 0 -3 0 20.7081 19.3787 2 0 3 0-7.84892 17.0683 2 0 -3 0 18.1788 18.6354 1 0 4 0 96.0775 46.6685 2 0 -4 0 276.886 64.5917 2 0 4 0 229.978 78.8027 4 0 5 0 13.2447 28.8058 2 0 -5 0 21.7186 27.2720 2 0 6 0 6670.26 513.546 4 0 -6 0 5551.85 377.050 2 0 -6 0 6882.98 398.390 1 0 -7 0 29.3964 26.1091 2 0 7 0 25.9238 46.0354 4 1 0 0 5.27845 26.5087 6 1 0 0 28.3142 12.9559 5 -1 0 0-18.4258 19.6300 3 1 1 0 13831.6 497.581 4 1 1 0 14403.4 460.638 6 -1 1 0 14627.1 509.241 3 -1 -1 0 13266.3 489.873 3 -1 1 0 12715.0 515.296 2 1 2 0 22028.4 768.741 4 1 2 0 21041.9 698.262 6 -1 2 0 21416.8 700.904 1 -1 -2 0 21147.8 735.527 2 -1 2 0 20222.8 740.778 2 -1 3 0 22104.3 755.814 1 -1 -3 0 22251.8 801.655 2 1 -3 0 20157.4 799.426 2 -1 3 0 21483.6 808.397 2 1 -4 0 66.5103 41.7666 2 1 4 0 98.6837 53.1105 4 -1 4 0 10.7615 27.0452 2 -1 -4 0 46.0221 32.7047 2 -1 -5 0 11857.6 563.785 1 -1 5 0 13392.0 636.767 2 -1 5 0 11944.3 679.240 4 1 5 0 13193.7 698.321 4 -1 -5 0 12200.4 570.047 2 1 -5 0 11450.1 596.453 2 1 6 0 7770.63 558.499 4 -1 -6 0 7981.93 458.300 2 -1 -6 0 8070.28 467.891 1 1 -6 0 7420.70 475.152 2 -1 6 0 7510.89 563.739 4 -1 6 0 8613.13 522.354 2 1 7 0 2503.68 321.796 4 -1 7 0 3008.20 360.388 4 -1 -7 0 2682.13 258.956 2 1 -7 0 2085.93 251.744 2 2 0 0 263.004 43.7167 5 -2 0 0 292.531 64.7408 6 -2 0 0 274.712 61.5587 3 2 0 0 211.899 75.7143 6 -2 -1 0 4624.58 270.337 3 -2 -1 0 4469.77 186.024 5 -2 -1 0 4321.39 232.411 6 2 1 0 4715.70 300.169 4 -2 1 0 4090.67 259.033 3 2 1 0 4063.31 242.831 6 -2 2 0 15937.5 691.382 2 2 2 0 15498.6 583.557 6 2 2 0 15253.2 662.643 4 -2 -2 0 17258.6 669.491 3 -2 -3 0 2810.93 236.314 2 2 3 0 3556.45 280.331 4 -2 -3 0 2936.57 254.429 3 -2 3 0 3283.70 268.348 2 2 3 0 3269.53 215.591 6 -2 3 0 2939.36 200.904 1 2 -3 0 3262.82 285.719 3 2 4 0 32020.8 1281.44 4 -2 4 0 33698.2 1267.78 2 -2 4 0 33309.2 1153.01 1 2 -4 0 36730.9 1383.19 3 2 4 0 34598.1 1175.05 6 -2 -4 0 31914.6 1265.48 4 -2 -4 0 33161.5 1224.34 2 -2 -5 0 1265.52 189.705 4 2 -5 0 1488.55 231.284 3 2 5 0 1429.07 210.473 4 -2 5 0 1270.10 186.494 2 -2 5 0 1436.57 154.405 1 -2 -5 0 1169.89 163.578 2 2 5 0 1512.07 174.552 6 2 -6 0 6833.58 557.108 3 -2 -6 0 6605.65 445.363 1 -2 6 0 6067.15 508.289 4 2 6 0 6631.33 513.479 4 -2 -6 0 6596.59 427.815 2 2 7 0 1658.75 261.441 4 -2 -7 0 1319.64 186.321 2 2 -7 0 1483.81 266.556 3 -2 7 0 1566.61 261.424 4 -3 0 0-33.4977 39.6523 6 -3 0 0-11.3209 24.6205 3 -3 0 0-12.5102 27.2065 4 3 0 0 6.40271 17.9777 5 3 -1 0 31641.6 1054.40 5 3 -1 0 30011.4 1133.39 3 -3 1 0 31013.9 1134.44 3 -3 -1 0 31482.9 1064.33 6 -3 -1 0 29531.1 1114.82 3 3 1 0 30177.5 1159.30 6 3 1 0 27842.1 1112.76 3 -3 1 0 31881.3 1271.86 6 -3 2 0 5090.48 355.561 3 3 -2 0 4779.33 314.671 5 3 2 0 4876.08 372.364 4 -3 -2 0 5466.81 352.541 3 -3 2 0 5398.36 386.129 2 -3 -2 0 4966.01 274.802 6 -3 2 0 4540.97 425.369 6 3 2 0 4857.91 314.167 6 -3 -2 0 5357.85 211.227 5 3 -2 0 5490.38 378.786 3 -3 -3 0 1616.04 198.573 3 3 3 0 1348.64 198.408 4 -3 3 0 1314.08 188.804 2 3 -3 0 1408.73 201.787 3 -3 -3 0 1500.41 103.197 5 3 3 0 1374.31 153.429 6 -3 -3 0 2126.57 238.532 4 -3 3 0 1423.03 152.833 1 -3 4 0 10.2296 22.2695 1 3 4 0 77.8294 44.1553 6 -3 -4 0 51.1821 47.9072 2 3 4 0 40.5131 56.8773 4 -3 4 0 140.170 62.2281 2 -3 -4 0 54.7234 39.6806 4 3 -4 0 20.4100 44.3954 3 -3 5 0 416.667 87.5688 1 -3 -5 0 186.186 77.0538 2 3 -5 0 273.721 112.938 3 3 5 0 366.173 125.510 4 -3 -6 0 2234.95 251.570 2 3 6 0 2544.79 328.998 4 3 -6 0 2235.97 326.143 3 -4 0 0 17384.6 793.778 3 -4 0 0 14822.3 777.347 4 4 0 0 16314.0 782.671 3 -4 0 0 17465.1 780.647 6 4 0 0 16960.8 646.954 5 -4 -1 0 5549.98 398.003 3 4 1 0 5120.28 393.959 3 -4 1 0 5421.96 449.501 6 -4 1 0 5357.74 422.683 4 4 -1 0 5837.29 421.314 3 -4 -1 0 5607.74 346.938 6 4 -1 0 5809.45 357.330 5 -4 1 0 5317.13 399.809 3 -4 2 0 8926.64 626.026 6 -4 2 0 8289.33 521.990 3 -4 -2 0 8134.51 410.734 6 4 -2 0 8764.96 552.309 3 -4 2 0 6921.84 505.419 2 -4 -2 0 6972.24 476.586 3 4 2 0 6924.42 482.699 6 4 -2 0 8431.79 479.238 5 -4 3 0 4276.52 459.869 6 4 -3 0 5137.42 385.445 5 4 -3 0 5958.30 468.954 3 4 3 0 4826.02 432.403 4 4 -4 0 2061.56 292.388 3 -4 4 0 2307.93 364.624 6 4 4 0 2977.57 360.062 4 -4 4 0 2110.28 214.898 1 4 -5 0 2872.97 369.041 3 -4 -5 0 3045.07 333.656 2 4 5 0 2608.83 359.542 4 -4 -6 0 3341.53 339.803 2 4 6 0 4228.72 469.483 4 5 0 0 20.1832 35.8404 3 5 -1 0 124.204 68.8484 3 5 1 0 123.593 77.6619 3 -5 -1 0 196.276 71.6920 6 -5 1 0 68.5895 64.2778 6 -5 -2 0 11.6388 29.2261 6 -5 2 0-27.1020 48.1214 6 5 -2 0-23.4162 50.9212 3 -5 3 0 14009.1 911.086 6 5 -3 0 15387.4 894.174 3 5 -4 0 57.5963 51.1869 3 -5 4 0 209.508 107.410 6 6 0 0 7605.75 587.876 3 -6 0 0 7247.76 507.785 6 -6 -1 0 2844.64 271.474 6 -6 1 0 2744.56 334.998 6 6 -1 0 2872.17 352.734 3 6 1 0 2983.80 352.336 3 6 -2 0 3816.51 423.168 3 -6 2 0 3960.36 442.709 6 0 0 -1 11.9504 15.8177 2 0 0 1 6.04434 8.05364 4 0 0 -1-4.48441 16.8927 1 0 -1 1 1017.03 98.9301 6 0 1 -1 888.318 52.1433 4 0 1 -1 1080.90 59.0405 2 0 1 1 1021.87 94.7487 5 0 1 -1 1281.86 117.297 1 0 -1 -1 970.024 69.0688 1 0 1 -1 1011.75 97.5107 6 0 -2 -1-17.8859 21.1722 5 0 2 1 26.3310 26.9927 2 0 2 -1 33.2690 19.7912 4 0 2 -1-18.0551 27.7632 6 0 3 1 37951.3 1327.93 2 0 3 -1 38520.8 1138.29 2 0 -3 -1 37543.2 1095.87 1 0 3 -1 36682.3 1244.27 4 0 -3 -1 37393.2 1258.41 5 0 -4 -1 101.727 51.1659 5 0 -4 -1 9.99874 12.5538 1 0 4 -1-5.53452 15.5378 2 0 4 1 62.7496 44.0406 4 0 -4 1-12.7931 22.7149 1 0 -4 -1-13.0901 23.2423 2 0 4 1 28.2571 39.6643 2 0 -5 -1 27673.0 1081.97 5 0 5 -1 28098.2 1107.76 4 0 5 1 28137.9 1156.91 2 0 5 1 26574.1 1178.01 4 0 -5 -1 26664.2 1096.51 2 0 -5 1 27945.5 1102.93 1 0 -5 -1 26739.6 855.958 1 0 6 -1-18.3452 32.5732 4 0 6 1 23.9125 42.4581 4 0 -6 -1 34.2792 43.0378 2 0 -7 -1 366.751 106.035 2 0 -7 1 327.960 97.4855 1 0 7 -1 281.688 98.5169 4 0 7 1 389.375 139.976 4 1 0 1 34327.4 1172.72 3 -1 0 -1 34899.5 1186.24 4 1 0 -1 41919.8 1164.71 3 1 0 1 36657.9 1263.80 6 1 0 1 33037.8 1194.83 4 -1 0 -1 36683.4 1158.81 3 -1 0 1 38638.0 1180.71 2 1 0 -1 43707.9 1211.08 2 1 -1 -1 16269.0 545.019 5 -1 -1 -1 11729.9 493.687 4 -1 -1 1 15186.6 486.809 3 -1 -1 1 13286.8 432.344 2 1 1 1 11655.7 506.792 6 1 -1 1 11381.4 477.465 3 -1 -1 1 15223.1 464.906 4 1 1 -1 16267.4 500.838 4 1 -1 -1 13891.6 481.735 3 -1 -1 -1 12639.2 472.763 3 -1 1 -1 11773.5 509.719 1 1 1 1 11218.4 432.332 5 -1 2 -1 17417.7 691.743 2 -1 2 1 23066.6 779.655 2 1 2 -1 23375.8 715.065 4 -1 -2 1 23253.2 707.414 4 1 -2 1 17411.7 727.634 3 -1 -2 -1 18097.6 661.270 5 1 -2 -1 21316.7 764.205 3 1 2 1 16946.9 716.686 6 1 2 -1 21017.8 648.635 6 -1 -3 -1 8552.84 391.230 5 1 3 1 8097.25 437.641 6 -1 3 -1 7955.40 441.673 1 -1 -3 -1 7553.08 452.366 4 -1 3 1 10681.4 496.401 2 -1 3 -1 8405.53 383.670 2 1 3 -1 10441.2 446.926 4 -1 -3 1 10667.4 334.683 2 1 3 1 7300.37 450.828 4 -1 -3 1 9922.63 428.147 4 -1 -4 1 5728.23 364.811 1 1 4 -1 6387.78 365.897 4 1 -4 1 4797.42 341.130 1 1 4 1 4859.30 377.729 4 -1 4 1 5654.99 404.783 4 -1 4 1 5812.36 386.362 2 -1 -4 -1 4482.70 351.406 2 1 4 1 5135.44 357.455 6 1 -4 -1 6236.34 375.927 5 -1 4 -1 4595.73 277.799 2 -1 -4 1 5438.11 239.789 2 -1 4 -1 4300.10 319.107 1 -1 -4 -1 5100.69 316.666 5 1 -4 -1 5279.29 370.371 2 -1 -5 -1 3823.00 305.036 5 1 5 -1 5025.44 352.809 4 1 5 1 3291.10 343.471 4 1 5 1 4299.68 350.193 6 1 -5 1 4205.53 333.709 1 -1 -5 -1 4060.88 342.720 2 -1 5 1 5177.69 421.522 4 -1 5 -1 3443.24 319.431 4 -1 5 -1 3865.73 275.180 2 -1 -5 1 5587.70 381.892 1 -1 5 1 4988.63 388.665 2 -1 -5 1 4194.74 222.497 2 1 -5 -1 4446.95 355.573 2 1 -5 -1 5058.39 360.720 5 -1 -6 -1 5428.94 400.455 5 1 6 -1 6455.75 443.900 4 1 6 1 4199.15 427.231 4 -1 -6 1 6963.45 469.252 1 -1 6 -1 4915.71 423.282 4 -1 6 1 6588.83 528.248 4 -1 -6 1 5649.20 285.553 2 1 -6 -1 6043.03 444.527 2 -1 -6 -1 4787.63 403.334 2 -1 7 -1 3681.61 381.021 4 1 7 -1 4926.85 412.643 4 -1 7 1 5719.29 521.444 4 1 -7 -1 4289.17 391.810 2 -1 -7 1 5231.47 423.541 1 -1 7 -1 4034.96 497.377 6 -1 -7 -1 3785.89 366.436 2 1 7 1 3549.63 414.354 4 -2 0 1 8.95007 22.4747 5 -2 0 1-17.5323 26.9598 2 -2 0 1 8.15225 22.8876 3 -2 0 -1 20.2710 23.9957 3 2 0 -1-13.6025 20.9173 3 2 0 1-8.00444 22.4726 3 2 0 1-36.6618 46.0294 6 2 -1 -1 35765.4 1223.83 5 -2 -1 -1 34489.9 1206.95 3 2 -1 1 33756.7 1383.57 6 2 -1 1 38047.8 1257.12 3 -2 -1 1 35502.3 1220.81 3 2 1 1 37126.7 1250.46 3 -2 -1 1 36608.5 1216.41 4 -2 -1 1 36606.2 1218.28 5 -2 1 -1 35876.4 1216.10 3 2 1 1 39891.5 1298.12 6 2 -2 -1 5112.62 318.027 5 -2 -2 -1 6380.41 376.363 4 2 2 -1 6095.05 355.718 4 -2 -2 1 5529.16 320.547 3 -2 -2 -1 5497.99 337.589 6 -2 -2 -1 6223.96 339.407 3 -2 -2 1 5548.27 306.808 4 -2 2 -1 5951.79 342.402 1 -2 2 1 5818.01 363.461 2 2 2 1 6360.82 357.447 6 2 -2 1 5500.28 345.355 3 2 3 -1 1864.80 194.998 4 -2 3 -1 1607.95 246.263 6 2 -3 -1 1672.42 182.950 5 -2 3 1 1712.88 202.367 2 2 3 1 1592.67 193.647 4 -2 -3 1 1876.89 181.488 4 -2 -3 1 2012.60 202.221 3 -2 -3 -1 1951.21 212.123 4 -2 -3 -1 1828.87 112.658 5 -2 -3 -1 1232.66 178.851 2 2 -3 -1 2193.06 226.559 3 2 -3 1 1767.20 202.949 3 -2 3 -1 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23103.6 933.165 3 -3 1 -2 23377.9 908.544 3 3 -1 2 24448.7 1176.78 6 3 1 2 22626.8 1032.96 6 -3 1 2 23404.6 959.214 2 -3 -1 -2 23482.9 902.630 3 -3 -1 2 21933.3 869.994 2 -3 1 -2 22866.4 1119.78 6 -3 -1 2 22826.7 913.888 3 3 -1 2 24617.6 975.087 3 3 -1 -2 23962.3 925.032 3 -3 2 -2 4470.09 380.958 4 3 2 2 3888.41 343.360 4 -3 -2 2 3243.91 239.583 4 -3 -2 -2 3862.69 342.701 4 3 2 2 3787.25 346.813 6 -3 2 -2 4073.23 442.709 6 -3 2 2 3228.43 309.997 2 -3 -2 -2 4323.84 387.540 6 3 -2 2 3863.57 330.127 3 3 -2 -2 4103.27 310.981 3 -3 -2 -2 4617.62 329.432 3 -3 -2 2 3529.68 280.170 3 -3 -2 2 4018.16 256.889 2 3 -2 -2 2921.29 274.243 5 -3 -2 2 3365.36 306.522 5 -3 -3 2 860.248 156.163 5 3 3 2 1093.22 186.735 4 3 -3 -2 869.992 153.413 3 3 -3 2 603.299 135.857 3 -3 -3 -2 1089.72 212.450 2 -3 -3 2 1012.51 137.106 4 -3 3 -2 1044.94 229.446 6 -3 -3 2 942.366 106.112 2 -3 -3 -2 1207.12 171.330 3 -3 -3 2 900.903 142.627 3 3 -4 -2-18.8180 40.9231 3 3 -4 2 18.0523 39.2580 3 -3 -4 2 23.3389 15.5095 2 3 4 2 109.119 72.4938 4 -3 -4 2 26.9781 23.9532 4 -3 4 -2-31.2918 68.0477 6 3 -5 -2 130.223 77.1798 3 3 -5 2 169.108 84.0237 3 -3 -5 -2 201.368 102.235 2 3 5 2 75.6743 70.9329 4 -3 5 -2 339.006 134.655 6 -3 -5 2 141.170 72.4721 1 -3 -6 2 1823.14 284.731 1 3 -6 2 2053.04 291.371 3 -3 -6 -2 2111.80 323.656 2 -3 6 -2 2130.46 355.283 6 3 -6 -2 1740.64 264.837 3 4 0 2 12141.6 664.883 3 4 0 -2 12672.1 639.852 3 -4 0 2 12608.3 662.074 5 -4 0 2 11978.4 635.363 4 -4 0 -2 11247.4 661.752 4 -4 0 2 10820.4 505.084 6 -4 0 2 10835.5 614.096 3 -4 0 -2 11457.4 595.874 3 -4 0 -2 10891.0 703.194 6 -4 0 2 12914.5 671.977 2 4 -1 2 4446.29 382.292 3 4 -1 -2 3944.18 334.454 3 -4 -1 2 4096.98 348.461 5 -4 -1 -2 4280.37 341.287 3 4 1 2 4288.52 363.030 3 -4 1 -2 4146.93 393.599 4 -4 -1 2 3716.33 307.961 4 -4 1 2 4126.64 352.008 3 -4 1 -2 4306.06 336.774 3 -4 1 2 4097.71 366.563 6 -4 -1 2 4564.89 353.698 3 -4 -1 -2 3744.20 374.139 6 -4 -1 2 4114.78 334.430 2 -4 -2 2 6089.52 446.314 5 -4 -2 -2 5911.66 485.659 6 -4 -2 2 6144.44 389.880 4 -4 2 -2 6820.96 631.781 6 4 -2 2 6611.45 498.202 3 4 -2 -2 6166.64 445.635 3 -4 -2 2 5839.22 394.025 2 -4 -3 2 4511.84 382.121 5 4 3 2 3840.09 404.878 4 -4 -3 2 4098.79 320.242 4 -4 3 -2 4518.09 516.998 6 -4 -3 -2 4393.39 409.408 6 4 -3 2 4457.22 411.074 3 4 -3 -2 4379.03 389.063 3 -4 -4 2 1664.72 230.692 5 4 4 2 2167.46 308.201 4 -4 -4 -2 1643.62 295.900 2 -4 4 -2 2350.86 366.626 6 4 -4 2 1433.49 233.572 3 4 -4 -2 1944.22 267.781 3 4 5 2 2483.63 352.254 4 -4 -5 -2 2271.61 359.418 2 -4 5 -2 2365.58 379.547 6 4 -5 -2 2130.18 298.654 3 4 -5 2 2160.58 294.484 3 -4 -5 2 2528.29 330.154 1 5 0 2 46.6645 50.7428 3 5 0 -2 19.9704 25.0825 3 -5 0 -2 26.5914 74.6555 6 -5 -1 2 82.4794 46.3265 5 5 -1 2 147.598 81.7230 3 5 -1 -2 101.108 56.7830 3 -5 1 2 131.453 58.3631 6 -5 -1 -2-23.8660 51.9131 6 -5 -2 2 32.5856 28.9377 5 5 -2 2 24.9918 62.7585 3 5 -2 -2 41.9770 37.2731 3 -5 2 2 121.391 74.6672 6 -5 2 -2-75.7008 106.263 6 -5 -2 -2 69.9198 65.4345 6 -5 3 2 12771.6 881.378 6 -5 -3 -2 12470.4 758.727 6 5 -3 2 11836.6 787.664 3 5 -3 -2 13398.1 793.049 3 0 0 3-16.5928 36.0844 5 0 0 3 100.293 49.7747 1 0 0 -3 36.4551 37.3723 1 0 0 3 12.1655 30.5499 6 0 0 -3 37.1001 34.7200 6 0 -1 3 258.374 80.9727 1 0 1 3 338.612 105.239 5 0 -1 -3 364.300 91.7413 2 0 1 3 246.443 51.2236 4 0 -1 -3 327.150 78.7740 1 0 -1 3 330.304 84.4876 6 0 1 3 274.211 82.9225 6 0 1 -3 238.667 70.7065 6 0 2 3 31.5212 39.5751 5 0 -2 3 16.1290 16.0099 3 0 -2 -3 9.88444 11.7014 3 0 -2 3 10.4434 10.7070 3 0 -2 -3 17.3942 37.8255 2 0 2 3 39.7961 27.9312 4 0 2 -3-3.46748 7.54232 2 0 -2 3 34.8430 43.7456 1 0 -2 3 58.1732 51.6448 6 0 2 3 14.5483 36.5310 6 0 2 -3-12.8044 22.7354 6 0 3 3 21043.2 889.384 5 0 3 3 22456.3 910.264 4 0 -3 -3 20873.1 994.803 2 0 3 -3 19965.1 848.977 6 0 4 3-18.9885 41.2925 4 0 -4 -3 23.8396 51.8415 2 0 4 -3 12.6413 38.8763 6 0 -5 3 18086.3 969.889 1 0 5 3 18077.8 941.393 4 0 -5 -3 17497.8 987.489 2 0 -6 3 50.3862 44.7800 1 0 6 3 150.702 77.2712 4 -1 0 3 15476.0 795.650 5 -1 0 3 16610.3 517.644 4 -1 0 -3 16778.5 747.544 1 -1 0 3 15127.3 502.566 4 -1 0 3 15117.2 659.427 2 -1 0 -3 15101.8 715.802 2 1 0 3 15622.2 756.284 6 -1 0 3 16487.1 668.343 6 -1 0 3 15117.6 697.461 1 -1 0 -3 17224.2 794.694 6 1 1 3 5455.98 391.540 5 -1 1 3 5482.15 435.305 5 1 1 -3 4487.87 266.545 2 -1 1 -3 4511.29 359.832 1 -1 1 3 4427.24 303.678 1 1 1 3 5620.14 308.353 4 -1 -1 -3 4655.27 330.285 1 -1 1 3 5181.20 286.227 4 -1 1 3 5019.48 358.884 2 -1 -1 -3 5252.93 399.049 2 -1 -1 3 5054.07 377.321 1 1 -1 3 4456.06 364.828 6 -1 -1 3 4629.72 290.412 6 1 1 3 5738.85 407.342 6 -1 1 3 5129.15 340.334 6 -1 1 -3 5297.08 404.893 6 -1 -1 -3 5052.35 390.635 6 1 -1 -3 4781.66 354.158 2 -1 -1 3 4506.96 373.242 5 1 2 3 7421.51 455.429 5 -1 2 3 6990.91 492.387 5 -1 2 -3 7771.06 510.339 1 1 2 3 8092.35 426.840 4 -1 -2 -3 8064.38 430.430 1 -1 2 3 8377.57 457.952 4 -1 2 3 9198.38 546.934 2 -1 -2 3 8402.63 548.186 1 1 -2 3 9015.83 380.197 3 -1 -2 -3 7290.74 527.984 2 1 -2 3 8524.24 566.194 6 1 2 3 7598.59 500.248 6 -1 2 -3 7613.93 525.912 6 -1 2 3 7646.45 458.105 6 1 -2 -3 7706.78 510.596 2 1 -2 -3 7926.78 327.221 3 -1 -2 -3 8454.38 337.606 3 -1 -2 3 8287.67 346.115 3 -1 -3 3 4761.53 288.981 3 -1 3 3 4306.14 364.311 5 1 3 3 5145.55 359.277 4 -1 3 3 4943.91 373.510 4 -1 -3 -3 5317.21 452.117 2 1 -3 3 4519.78 289.368 3 -1 3 -3 4565.63 377.642 6 1 3 -3 4767.19 257.709 6 1 -3 -3 4832.05 417.692 2 1 4 3 2454.34 272.788 4 -1 4 3 1838.54 241.882 4 -1 -4 3 2533.44 315.239 1 -1 -4 -3 1816.66 272.410 2 1 -4 -3 2191.41 221.194 3 1 -4 3 1862.73 199.268 3 -1 4 -3 1601.34 216.599 6 1 -4 -3 2234.42 297.587 2 1 5 3 2678.98 319.616 4 -1 5 3 2565.91 305.668 4 1 -5 3 2408.40 261.017 3 -1 -5 -3 2516.52 332.998 2 -1 -5 3 2550.65 327.488 1 -1 5 -3 2482.10 270.414 6 1 -5 -3 2307.05 321.601 2 -2 0 3 60.4602 56.5783 5 -2 0 3-13.1388 23.3286 1 -2 0 3 10.9788 27.5677 2 -2 0 3-22.5908 26.7407 4 2 0 -3 13.7044 29.8016 2 -2 0 -3-16.3738 41.1147 1 2 0 3 19.1531 34.0073 6 -2 0 3 8.16502 20.5025 6 -2 0 -3 20.9519 26.3052 6 2 1 3 21496.6 850.560 5 2 -1 3 20192.7 717.691 3 -2 1 3 20850.2 980.756 5 2 -1 -3 19307.3 671.315 3 2 -1 -3 19378.6 883.665 2 2 1 3 20182.6 822.273 4 -2 -1 3 18214.4 855.910 1 -2 -1 3 19138.7 625.875 4 -2 1 -3 19031.4 718.811 4 -2 1 -3 17624.4 834.352 2 -2 -1 -3 17992.9 811.773 4 -2 -1 -3 18635.3 960.864 2 -2 1 3 18896.7 790.324 1 -2 -1 3 18695.7 726.478 2 -2 1 3 19622.6 842.266 2 2 -1 3 18988.2 957.879 6 -2 -1 3 18311.3 669.990 6 -2 -1 3 20996.7 724.168 3 -2 1 -3 19434.2 990.265 6 -2 1 3 20825.0 797.315 6 -2 -1 -3 20348.8 867.734 1 -2 -1 -3 21685.2 1009.55 6 2 -2 -3 3170.86 325.390 2 2 2 3 3503.04 257.501 5 -2 2 3 3343.60 333.300 5 2 2 3 3789.44 308.195 4 -2 -2 3 3371.57 324.930 1 -2 2 -3 3284.41 265.772 2 -2 -2 3 3343.61 177.420 2 -2 -2 -3 3718.14 323.133 4 -2 -2 -3 3544.16 384.329 2 -2 2 3 3464.95 311.239 2 -2 2 -3 3542.56 377.974 6 -2 2 3 3440.56 278.575 6 -2 2 3 3884.47 248.976 1 -2 -2 3 3276.39 235.280 3 2 -2 3 4027.97 283.009 3 -2 -2 -3 3648.79 289.697 1 -2 -2 3 3167.38 323.273 5 2 -3 3 788.827 133.411 3 -2 -3 -3 623.282 167.339 2 2 3 3 585.683 125.558 4 -2 3 3 500.325 117.678 4 -2 -3 -3 722.668 150.367 4 2 -3 -3 591.431 149.315 2 2 -3 -3 774.391 121.064 3 -2 3 -3 749.609 169.789 6 -2 -3 3 886.137 129.025 3 2 -4 3 55.5951 42.7433 3 -2 -4 3-23.1792 29.1014 1 -2 -4 -3 80.8051 67.6337 2 2 4 3-19.2089 41.7713 4 -2 4 3 77.5849 54.4525 4 2 -4 -3-25.0587 31.4612 2 -2 4 -3 23.1810 50.4091 6 2 -5 3 283.610 86.6400 3 -2 -5 -3 198.042 94.2346 2 2 5 3 260.300 98.7812 4 -2 -5 3 444.193 135.437 1 -2 5 3 263.017 99.8073 4 2 -5 -3 366.576 132.648 2 -2 5 -3 150.711 77.5605 6 -3 0 3 21.9997 39.0932 5 -3 0 -3 20.8533 26.2287 2 -3 0 3 85.9361 40.8100 2 -3 0 3 48.6902 30.6057 4 -3 0 3 101.308 32.8784 6 -3 0 -3 50.0727 54.4664 6 -3 0 3 43.0771 40.3420 1 -3 -1 3 2049.78 271.045 5 3 -1 3 1353.10 173.170 3 3 -1 -3 1828.98 169.956 3 -3 1 3 1935.71 200.906 1 -3 -1 -3 1262.20 235.801 2 -3 -1 3 1861.42 159.382 4 -3 -1 -3 1529.49 213.639 4 -3 -1 3 1754.41 170.921 2 -3 -1 3 2041.13 198.929 3 -3 1 3 2017.33 181.529 6 -3 1 -3 1517.66 270.826 6 -3 -1 -3 1233.06 232.735 6 -3 -1 3 1689.09 217.288 1 -3 -2 3 6806.20 508.885 5 3 2 3 5207.13 427.256 4 -3 2 3 6848.93 379.671 1 -3 -2 -3 4926.39 515.967 2 -3 2 -3 5012.46 516.825 6 -3 2 3 7106.29 419.465 6 3 -2 3 5003.03 397.223 3 3 -2 -3 6857.27 391.141 3 -3 -2 3 5193.16 426.959 1 -3 -3 3 1762.86 248.437 1 3 -3 -3 1862.91 291.210 2 3 3 3 1507.27 227.263 4 -3 -3 -3 1239.43 259.351 2 3 -3 3 1783.22 228.192 3 -3 3 -3 1470.85 270.195 6 -3 -3 3 1697.02 250.014 5 3 -4 -3 22082.9 1138.23 2 3 4 3 16140.8 907.207 4 -3 -4 -3 16912.7 1051.24 2 -3 4 -3 19562.4 1101.17 6 3 -4 3 15147.6 809.574 3 -3 -4 3 20893.9 1015.65 5 -4 0 3 136.872 70.1652 5 4 0 3-16.8623 36.6893 3 -4 0 3 156.982 73.9192 1 -4 0 -3 117.379 104.213 6 -4 -1 3 2288.53 302.121 5 4 -1 3 2714.65 294.491 3 -4 1 3 1997.78 279.828 5 -4 -1 -3 2181.89 333.762 2 -4 1 -3 2435.99 374.045 6 -4 -1 3 2517.87 307.207 1 -4 1 3 2618.11 270.527 1 4 -2 3 6606.96 503.520 3 -4 -2 3 6280.71 533.234 5 -4 -2 -3 5983.19 612.862 2 -4 2 -3 7069.73 663.160 6 -4 -2 -3 6947.75 587.069 6 -4 -2 3 5993.60 508.905 1 -4 -3 3 7230.98 575.401 5 4 3 3 6331.14 526.440 4 -4 -3 -3 5672.71 610.604 2 -4 3 -3 7128.63 673.838 6 4 -3 3 7036.08 524.219 3 -4 -3 3 5932.15 519.151 1 0 0 4 26548.8 1217.24 5 0 0 -4 24554.7 1007.19 2 0 -1 4 23.7014 51.5407 5 0 1 4-26.0330 56.6111 5 0 -1 -4-16.6688 20.9279 2 0 -1 4 83.1586 46.6916 6 0 2 4 6617.24 529.260 5 0 2 4 5639.65 328.553 4 0 -2 4 6323.75 487.553 1 0 -2 -4 5123.94 438.564 2 0 3 4-21.0683 52.9077 5 0 3 4 38.2679 27.7490 4 0 -3 -4 74.7450 62.5659 2 0 -3 4 49.6500 53.9892 1 0 4 4 393.499 103.367 4 0 -4 -4 228.393 101.740 2 1 0 4 21.8496 38.7949 5 -1 0 4 25.4706 55.3880 5 -1 0 4 48.3790 45.2727 1 -1 0 -4-31.0503 43.5850 2 1 0 -4 13.3934 29.1250 2 -1 0 -4 44.1604 48.0153 6 1 1 4 2644.88 319.435 5 -1 1 4 2752.98 353.760 5 -1 -1 4 2640.83 286.221 1 -1 -1 -4 2299.53 275.108 2 -1 1 -4 2842.82 330.018 6 1 -1 -4 2015.37 243.277 2 -1 -1 4 2293.52 306.006 5 1 2 4 7454.54 524.125 5 -1 2 4 7643.49 589.101 5 1 2 4 7479.97 419.149 4 -1 2 4 5943.15 346.817 4 -1 -2 -4 5988.62 497.680 2 -1 2 -4 7324.33 537.564 6 1 -2 -4 6455.91 487.877 2 -1 -2 4 5999.28 490.460 1 -1 -2 4 5668.18 522.225 5 -1 3 4 6806.94 542.049 5 1 3 4 6490.09 421.512 4 -1 3 4 6433.80 415.197 4 -1 -3 -4 6441.80 557.142 2 -1 3 -4 6090.15 467.184 6 1 -3 -4 6377.44 526.031 2 -1 -3 4 7045.97 559.964 1 1 4 4 53.2862 38.7052 4 -1 -4 -4 183.226 93.9461 2 -1 4 4 212.786 77.1603 4 -1 -4 4 55.3532 49.2040 1 1 -4 -4 139.814 78.5418 2 2 0 4 19.9929 35.5108 5 -2 0 4 54.1169 67.9501 5 -2 0 -4 39.0335 42.4513 2 -2 0 4 50.6465 51.9268 1 -2 0 -4 27.4615 59.7249 6 2 -1 -4 1224.55 194.640 2 -2 -1 4 1086.46 215.024 5 -2 1 4 1288.07 242.823 5 -2 1 4 1192.91 173.432 1 -2 -1 -4 911.164 188.064 2 -2 1 -4 1313.57 247.775 6 -2 -1 -4 1266.84 236.478 6 -2 -1 4 902.956 171.640 1 2 -2 -4 3333.45 360.121 2 -2 2 4 4008.48 428.501 5 2 2 4 3972.24 331.200 4 -2 -2 -4 3882.41 422.736 2 -2 -2 4 4547.72 411.874 1 -2 2 -4 3606.52 398.569 6 2 -3 -4 1494.94 250.763 2 -2 -3 4 1182.53 234.334 5 2 3 4 1100.89 178.784 4 -2 -3 -4 1231.91 249.977 2 -2 -3 4 1261.24 224.312 1 -2 3 -4 1232.25 213.248 6 -3 0 -4 44.3090 39.3607 2 -3 0 4 56.8950 41.2643 1 -3 -1 4 11888.9 793.034 5 -3 -1 4 11127.8 694.215 1 -3 -1 -4 11556.3 764.862 2 -3 1 -4 12371.3 874.620 6 -3 -1 -4 11308.0 813.683 6 -3 -2 4 2030.09 305.414 5 -3 2 4 1814.92 285.868 5 -3 -2 4 2016.64 281.721 1 -3 -2 -4 2021.50 322.023 2 -3 2 -4 2179.97 329.481 6 0 0 0 0.00 0.00 0 ; _shelx_hkl_checksum 82444 _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling - Detector area scaling ; _oxdiff_exptl_absorpt_empirical_full_max 1.455 _oxdiff_exptl_absorpt_empirical_full_min 0.766 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z' 'x+1/2, -y+1/2, -z+1/2' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, y, -z' '-x-1/2, y-1/2, z-1/2' 'x-1/2, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Fe1 Fe 0.000000 0.000000 0.000000 0.0033(5) Uani 1 4 d S T P . . S1 S 0.1999(3) 0.37804(19) 0.000000 0.0035(5) Uani 1 2 d S T P . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Fe1 0.0031(7) 0.0035(6) 0.0032(7) 0.000 0.000 0.0002(3) S1 0.0032(7) 0.0036(7) 0.0037(7) 0.000 0.000 -0.0001(4) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Fe Fe 0.3463 0.8444 '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_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist -5 1 -3 0.0031 -1 5 -1 0.0272 1 -5 1 0.0272 5 -1 0 0.0289 6 1 3 0.0089 -2 1 5 0.0316 3 5 -1 0.0263 -4 -5 -2 0.0255 5 -1 3 0.0101 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 _geom_angle_publ_flag S1 Fe1 S1 180.0 5 . ? S1 Fe1 S1 91.957(18) . 7_655 ? S1 Fe1 S1 91.956(18) 5 3_454 ? S1 Fe1 S1 88.043(18) . 3_454 ? S1 Fe1 S1 82.70(4) 3_454 7_655 ? S1 Fe1 S1 88.043(18) . 3_455 ? S1 Fe1 S1 82.70(4) 7_656 3_455 ? S1 Fe1 S1 97.30(4) 3_454 3_455 ? S1 Fe1 S1 180.0 7_656 3_454 ? S1 Fe1 S1 91.957(18) . 7_656 ? S1 Fe1 S1 97.30(4) 7_656 7_655 ? S1 Fe1 S1 91.957(18) 5 3_455 ? S1 Fe1 S1 180.0 3_455 7_655 ? S1 Fe1 S1 88.044(18) 5 7_656 ? S1 Fe1 S1 88.043(18) 5 7_655 ? Fe1 S1 Fe1 97.30(4) 3 3_554 ? Fe1 S1 Fe1 120.31(3) . 3_554 ? Fe1 S1 Fe1 120.31(3) . 3 ? S1 S1 Fe1 107.42(5) 5_565 3_554 ? S1 S1 Fe1 107.42(5) 5_565 3 ? S1 S1 Fe1 103.24(7) 5_565 . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Fe1 S1 2.2366(11) 5 ? Fe1 S1 2.2548(8) 7_655 ? Fe1 S1 2.2548(8) 7_656 ? Fe1 S1 2.2366(11) . ? Fe1 S1 2.2548(8) 3_455 ? Fe1 S1 2.2548(8) 3_454 ? S1 S1 2.217(2) 5_565 ?