#------------------------------------------------------------------------------ #$Date: 2016-03-26 11:46:54 +0000 (Sat, 26 Mar 2016) $ #$Revision: 180235 $ #$URL: svn://www.crystallography.net/cod/cif/7/11/21/7112193.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_7112193 loop_ _publ_author_name 'P. J. Beldon' 'S. Tominaka' 'P. Singh' 'T. Saha Dasgupta' 'E. G. Bithell' 'A. K. Cheetham' _publ_section_title ; Layered structures and nanosheets of pyrimidinethiolate coordination polymers ; _journal_name_full Chem.Commun. _journal_page_first 3955 _journal_paper_doi 10.1039/C4CC00771A _journal_volume 50 _journal_year 2014 _chemical_formula_moiety 'C8 H6 Fe N4 S2' _chemical_formula_sum 'C8 H6 Fe N4 S2' _chemical_formula_weight 278.14 _chemical_name_systematic ; ? ; _space_group_crystal_system orthorhombic _space_group_IT_number 61 _space_group_name_Hall '-P 2ac 2ab' _space_group_name_H-M_alt 'P b c a' _symmetry_space_group_name_Hall '-P 2ac 2ab' _symmetry_space_group_name_H-M 'P b c a' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _audit_creation_date 2013-11-09 _audit_creation_method ; Olex2 1.2 (compiled 2013.09.17 svn.r2790 for OlexSys, GUI svn.r4601) ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 7.90952(17) _cell_length_b 16.0335(4) _cell_length_c 15.9946(3) _cell_measurement_reflns_used 5533 _cell_measurement_temperature 293 _cell_measurement_theta_max 70.0340 _cell_measurement_theta_min 5.5000 _cell_volume 2028.39(8) _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET) (compiled Aug 2 2013,16:46:58) ; _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET) (compiled Aug 2 2013,16:46:58) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET) (compiled Aug 2 2013,16:46:58) ; _computing_molecular_graphics ; O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann, OLEX2: a complete structure solution, refinement and analysis program. J. Appl. Cryst. (2009). 42, 339-341. ; _computing_publication_material ; O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann, OLEX2: a complete structure solution, refinement and analysis program. J. Appl. Cryst. (2009). 42, 339-341. ; _computing_structure_refinement ; SHELX, G.M. Sheldrick, Acta Cryst. (2008). A64, 112-122 ; _computing_structure_solution ; SHELX, G.M. Sheldrick, Acta Cryst. (2008). A64, 112-122 ; _diffrn_ambient_temperature 293.0 _diffrn_detector_area_resol_mean 16.1183 _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.996 _diffrn_measurement_details ; 1 omega 34.00 76.00 1.0000 1.5900 omega____ theta____ kappa____ phi______ frames - 0.0000 -178.0000 30.0000 42 2 omega 40.00 77.00 1.0000 1.5900 omega____ theta____ kappa____ phi______ frames - 0.0000 -178.0000 -150.0000 37 3 omega 83.00 126.00 1.0000 6.3500 omega____ theta____ kappa____ phi______ frames - 54.7500 125.0000 120.0000 43 4 omega 73.00 98.00 1.0000 6.3500 omega____ theta____ kappa____ phi______ frames - 54.7500 125.0000 -30.0000 25 5 omega 41.00 117.00 1.0000 6.3500 omega____ theta____ kappa____ phi______ frames - 54.7500 57.0000 60.0000 76 6 omega 90.00 120.00 1.0000 6.3500 omega____ theta____ kappa____ phi______ frames - 54.7500 125.0000 0.0000 30 7 omega 94.00 120.00 1.0000 6.3500 omega____ theta____ kappa____ phi______ frames - 54.7500 125.0000 -150.0000 26 8 omega 40.00 83.00 1.0000 20.0000 omega____ theta____ kappa____ phi______ frames - 109.5000 -50.0000 -180.0000 43 9 omega 37.00 79.00 1.0000 20.0000 omega____ theta____ kappa____ phi______ frames - 109.5000 -111.0000 -30.0000 42 10 omega 42.00 70.00 1.0000 20.0000 omega____ theta____ kappa____ phi______ frames - 109.5000 -37.0000 90.0000 28 11 omega 38.00 65.00 1.0000 20.0000 omega____ theta____ kappa____ phi______ frames - 109.5000 -25.0000 -60.0000 27 12 omega 96.00 122.00 1.0000 20.0000 omega____ theta____ kappa____ phi______ frames - 109.5000 178.0000 -180.0000 26 13 omega 36.00 71.00 1.0000 20.0000 omega____ theta____ kappa____ phi______ frames - 109.5000 -25.0000 30.0000 35 14 omega 35.00 69.00 1.0000 20.0000 omega____ theta____ kappa____ phi______ frames - 109.5000 -25.0000 120.0000 34 15 omega 56.00 81.00 1.0000 20.0000 omega____ theta____ kappa____ phi______ frames - 109.5000 -111.0000 0.0000 25 16 omega 102.00 170.00 1.0000 20.0000 omega____ theta____ kappa____ phi______ frames - 109.5000 12.0000 -30.0000 68 17 omega 43.00 77.00 1.0000 20.0000 omega____ theta____ kappa____ phi______ frames - 109.5000 12.0000 -30.0000 34 18 omega 38.00 78.00 1.0000 20.0000 omega____ theta____ kappa____ phi______ frames - 109.5000 178.0000 -180.0000 40 19 omega 45.00 71.00 1.0000 20.0000 omega____ theta____ kappa____ phi______ frames - 109.5000 -37.0000 -90.0000 26 20 omega 37.00 62.00 1.0000 20.0000 omega____ theta____ kappa____ phi______ frames - 109.5000 -37.0000 120.0000 25 21 omega -25.00 44.00 1.0000 1.5900 omega____ theta____ kappa____ phi______ frames - 0.0000 -99.0000 -150.0000 69 22 omega -22.00 69.00 1.0000 1.5900 omega____ theta____ kappa____ phi______ frames - 0.0000 57.0000 0.0000 91 23 omega -124.00 -33.00 1.0000 6.3500 omega____ theta____ kappa____ phi______ frames - -54.7500 -57.0000 -120.0000 91 24 omega -124.00 -33.00 1.0000 6.3500 omega____ theta____ kappa____ phi______ frames - -54.7500 -57.0000 150.0000 91 25 omega -113.00 -18.00 1.0000 6.3500 omega____ theta____ kappa____ phi______ frames - -54.7500 125.0000 120.0000 95 26 omega -126.00 -23.00 1.0000 6.3500 omega____ theta____ kappa____ phi______ frames - -54.7500 -77.0000 90.0000 103 27 omega -126.00 -23.00 1.0000 6.3500 omega____ theta____ kappa____ phi______ frames - -54.7500 -77.0000 -30.0000 103 28 omega 73.00 127.00 1.0000 6.3500 omega____ theta____ kappa____ phi______ frames - 54.7500 125.0000 60.0000 54 29 omega 36.00 90.00 1.0000 20.0000 omega____ theta____ kappa____ phi______ frames - 109.5000 -111.0000 60.0000 54 30 omega 36.00 90.00 1.0000 20.0000 omega____ theta____ kappa____ phi______ frames - 109.5000 -111.0000 -120.0000 54 ; _diffrn_measurement_device_type 'Xcalibur, Eos, Gemini ultra' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_UB_11 0.0414989000 _diffrn_orient_matrix_UB_12 0.0369203000 _diffrn_orient_matrix_UB_13 0.0865528000 _diffrn_orient_matrix_UB_21 -0.1546909000 _diffrn_orient_matrix_UB_22 0.0580542000 _diffrn_orient_matrix_UB_23 -0.0067234000 _diffrn_orient_matrix_UB_31 -0.1107650000 _diffrn_orient_matrix_UB_32 -0.0670807000 _diffrn_orient_matrix_UB_33 0.0417543000 _diffrn_radiation_monochromator mirror _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.5418 _diffrn_reflns_av_R_equivalents 0.0554 _diffrn_reflns_av_unetI/netI 0.0278 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.996 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_number 10617 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.996 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 70.234 _diffrn_reflns_theta_min 5.518 _diffrn_source 'Enhance Ultra (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 15.522 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.22478 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET) (compiled Aug 2 2013,16:46:58) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour red _exptl_crystal_colour_primary red _exptl_crystal_density_diffrn 1.822 _exptl_crystal_description prism _exptl_crystal_F_000 1120 _exptl_crystal_size_max 0.2847 _exptl_crystal_size_mid 0.1988 _exptl_crystal_size_min 0.0855 _refine_diff_density_max 0.669 _refine_diff_density_min -0.685 _refine_diff_density_rms 0.092 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.051 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 136 _refine_ls_number_reflns 1928 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.051 _refine_ls_R_factor_all 0.0458 _refine_ls_R_factor_gt 0.0396 _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^)+(0.0782P)^2^+0.4429P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1067 _refine_ls_wR_factor_ref 0.1115 _reflns_Friedel_coverage 0.000 _reflns_number_gt 1699 _reflns_number_total 1928 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c4cc00771a2.cif _cod_data_source_block fepy2th2_rt_slm _cod_database_code 7112193 #BEGIN Tags that were not found in dictionaries: _shelxl_version_number 2013-4 _chemical_oxdiff_formula 'Fe S2 C8 N4 H6' _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. ; _reflns_odcompleteness_completeness 93.56 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 74.33 _olex2_refinement_description ; 1. Others Fixed Uiso: H6(0.043) H11(0.048) H1(0.041) H4(0.05) H5(0.047) H7(0.043) Fixed X: H6(0.0306) H11(-0.1438) H1(-0.3287) H4(-0.6335) H5(-0.5123) H7(- 0.4559) Fixed Y: H6(0.3136) H11(0.2176) H1(0.142) H4(0.5559) H5(0.458) H7(0.6265) Fixed Z: H6(0.7022) H11(0.7696) H1(0.6889) H4(0.3768) H5(0.2897) H7(0.4692) ; _shelx_res_file ; TITL [Fe(Py2th)2]n_RT_slm in Pbca #61 CELL 1.54184 7.909525 16.033483 15.994567 90 90 90 ZERR 8 0.000172 0.000387 0.000323 0 0 0 LATT 1 SYMM 0.5-X,-Y,0.5+Z SYMM 0.5+X,0.5-Y,-Z SYMM -X,0.5+Y,0.5-Z SFAC C H N S Fe UNIT 64 48 32 16 8 L.S. 9 PLAN 20 TEMP 19.85 REM reset to Pbca #61 BOND fmap 2 acta REM E:/Diffraction%20data/pjb76/[Fe(Py2th)2]n_RT/struct/olex2_FePy2th2_RT REM _slm/FePy2th2_RT_slm.hkl WGHT 0.078200 0.442900 FVAR 3.07095 FE1 5 0.038755 0.378505 0.494031 11.00000 0.01721 0.02626 = 0.02478 0.00091 -0.00003 -0.00379 S2 4 0.031576 0.494572 0.392536 11.00000 0.01913 0.02868 = 0.03350 0.00355 0.00456 0.00230 S3 4 -0.228088 0.301010 0.450087 11.00000 0.02856 0.04071 = 0.02682 0.00683 -0.00575 -0.01123 C3 1 -0.199611 0.263937 0.549006 11.00000 0.01582 0.02291 = 0.02675 -0.00145 0.00391 -0.00103 N4 3 -0.075120 0.303359 0.592076 11.00000 0.02234 0.02655 = 0.02849 0.00163 -0.00211 -0.00522 C6 1 -0.053260 0.285990 0.672254 11.00000 0.03174 0.04563 = 0.02939 -0.00103 -0.00686 -0.00765 AFIX 43 H6 2 0.030639 0.313589 0.702155 11.00000 -1.20000 AFIX 0 C11 1 -0.153318 0.227337 0.712453 11.00000 0.04564 0.05156 = 0.02206 0.00445 -0.00205 -0.01071 AFIX 43 H11 2 -0.143820 0.217553 0.769572 11.00000 -1.20000 AFIX 0 N2 3 -0.292696 0.200966 0.582603 11.00000 0.02346 0.02740 = 0.02439 -0.00093 0.00299 -0.00533 C1 1 -0.266539 0.184599 0.664148 11.00000 0.03655 0.03764 = 0.02897 0.00413 0.00755 -0.01201 AFIX 43 H1 2 -0.328727 0.142007 0.688891 11.00000 -1.20000 AFIX 0 C2 1 -0.186542 0.511567 0.383489 11.00000 0.02068 0.02548 = 0.02299 0.00192 0.00051 -0.00165 N3 3 -0.279492 0.469227 0.328377 11.00000 0.03534 0.04135 = 0.02736 -0.00598 -0.00471 -0.00223 N1 3 -0.247208 0.571397 0.435346 11.00000 0.01701 0.02854 = 0.03166 -0.00189 -0.00220 -0.00151 C4 1 -0.518059 0.545057 0.378587 11.00000 0.01780 0.05174 = 0.05643 -0.00107 -0.00643 -0.00256 AFIX 43 H4 2 -0.633492 0.555944 0.376795 11.00000 -1.20000 AFIX 0 C5 1 -0.443822 0.486743 0.327255 11.00000 0.03528 0.05241 = 0.03048 -0.00053 -0.01335 -0.01223 AFIX 43 H5 2 -0.512258 0.458025 0.289748 11.00000 -1.20000 AFIX 0 C7 1 -0.410990 0.586713 0.433187 11.00000 0.01907 0.03926 = 0.05035 -0.00803 0.00047 0.00128 AFIX 43 H7 2 -0.455916 0.626484 0.469211 11.00000 -1.20000 AFIX 0 HKLF 4 REM [Fe(Py2th)2]n_RT_slm in Pbca #61 REM R1 = 0.0396 for 1699 Fo > 4sig(Fo) and 0.0458 for all 1928 data REM 136 parameters refined using 0 restraints END WGHT 0.0782 0.4429 REM Highest difference peak 0.669, deepest hole -0.685, 1-sigma level 0.092 Q1 1 -0.0773 0.3751 0.4926 11.00000 0.05 0.67 Q2 1 -0.0857 0.4992 0.3888 11.00000 0.05 0.63 Q3 1 0.1511 0.3647 0.4951 11.00000 0.05 0.63 Q4 1 -0.1365 0.2719 0.4407 11.00000 0.05 0.57 Q5 1 0.0626 0.3848 0.3967 11.00000 0.05 0.45 Q6 1 0.0202 0.3366 0.5802 11.00000 0.05 0.45 Q7 1 -0.0213 0.3523 0.5830 11.00000 0.05 0.44 Q8 1 -0.3411 0.2917 0.4452 11.00000 0.05 0.43 Q9 1 0.0319 0.3992 0.5832 11.00000 0.05 0.40 Q10 1 0.0145 0.5187 0.3205 11.00000 0.05 0.35 Q11 1 0.1540 0.5007 0.3838 11.00000 0.05 0.34 Q12 1 0.0350 0.5054 0.4886 11.00000 0.05 0.32 Q13 1 0.1011 0.5466 0.4017 11.00000 0.05 0.30 Q14 1 -0.1063 0.2879 0.5774 11.00000 0.05 0.27 Q15 1 -0.2820 0.2340 0.5684 11.00000 0.05 0.26 Q16 1 0.0557 0.4893 0.2962 11.00000 0.05 0.26 Q17 1 -0.3936 0.2027 0.5768 11.00000 0.05 0.26 Q18 1 -0.1438 0.2808 0.6873 11.00000 0.05 0.26 Q19 1 0.0315 0.4348 0.3653 11.00000 0.05 0.24 Q20 1 -0.1812 0.2038 0.8536 11.00000 0.05 0.24 ; _shelx_res_checksum 19727 #END Tags that were not found in dictionaries loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' '-x-1/2, y-1/2, z' 'x, -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 Fe1 Fe 0.03875(6) 0.37851(3) 0.49403(3) 0.02275(18) Uani 1 1 d . . S2 S 0.03158(9) 0.49457(4) 0.39254(5) 0.0271(2) Uani 1 1 d . . S3 S -0.22809(10) 0.30101(5) 0.45009(5) 0.0320(2) Uani 1 1 d . . C3 C -0.1996(4) 0.26394(17) 0.54901(17) 0.0218(6) Uani 1 1 d . . N4 N -0.0751(3) 0.30336(15) 0.59208(16) 0.0258(5) Uani 1 1 d . . C6 C -0.0533(4) 0.2860(2) 0.6723(2) 0.0356(8) Uani 1 1 d . . H6 H 0.0306 0.3136 0.7022 0.043 Uiso 1 1 calc R U C11 C -0.1533(5) 0.2273(2) 0.7125(2) 0.0398(8) Uani 1 1 d . . H11 H -0.1438 0.2176 0.7696 0.048 Uiso 1 1 calc R U N2 N -0.2927(3) 0.20097(15) 0.58260(15) 0.0251(6) Uani 1 1 d . . C1 C -0.2665(4) 0.1846(2) 0.66415(19) 0.0344(8) Uani 1 1 d . . H1 H -0.3287 0.1420 0.6889 0.041 Uiso 1 1 calc R U C2 C -0.1865(4) 0.51157(18) 0.38349(17) 0.0231(6) Uani 1 1 d . . N3 N -0.2795(4) 0.46923(18) 0.32838(16) 0.0347(6) Uani 1 1 d . . N1 N -0.2472(3) 0.57140(15) 0.43535(15) 0.0257(5) Uani 1 1 d . . C4 C -0.5181(4) 0.5451(3) 0.3786(2) 0.0420(9) Uani 1 1 d . . H4 H -0.6335 0.5559 0.3768 0.050 Uiso 1 1 calc R U C5 C -0.4438(5) 0.4867(2) 0.3273(2) 0.0394(8) Uani 1 1 d . . H5 H -0.5123 0.4580 0.2897 0.047 Uiso 1 1 calc R U C7 C -0.4110(4) 0.5867(2) 0.4332(2) 0.0362(8) Uani 1 1 d . . H7 H -0.4559 0.6265 0.4692 0.043 Uiso 1 1 calc R U 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 0.0172(3) 0.0263(3) 0.0248(3) 0.00091(17) -0.00003(17) -0.00379(18) S2 0.0191(4) 0.0287(4) 0.0335(4) 0.0036(3) 0.0046(3) 0.0023(3) S3 0.0286(4) 0.0407(4) 0.0268(4) 0.0068(3) -0.0058(3) -0.0112(3) C3 0.0158(14) 0.0229(13) 0.0268(13) -0.0015(11) 0.0039(11) -0.0010(11) N4 0.0223(13) 0.0266(12) 0.0285(12) 0.0016(10) -0.0021(10) -0.0052(10) C6 0.0317(19) 0.0456(19) 0.0294(16) -0.0010(14) -0.0069(13) -0.0077(15) C11 0.046(2) 0.052(2) 0.0221(14) 0.0044(14) -0.0020(14) -0.0107(17) N2 0.0235(14) 0.0274(12) 0.0244(12) -0.0009(10) 0.0030(9) -0.0053(11) C1 0.037(2) 0.0376(17) 0.0290(15) 0.0041(13) 0.0075(13) -0.0120(14) C2 0.0207(15) 0.0255(13) 0.0230(12) 0.0019(11) 0.0005(10) -0.0016(11) N3 0.0353(16) 0.0414(15) 0.0274(13) -0.0060(12) -0.0047(11) -0.0022(12) N1 0.0170(13) 0.0285(12) 0.0317(12) -0.0019(10) -0.0022(10) -0.0015(10) C4 0.0178(17) 0.052(2) 0.056(2) -0.0011(18) -0.0064(15) -0.0026(15) C5 0.035(2) 0.052(2) 0.0305(16) -0.0005(15) -0.0134(14) -0.0122(16) C7 0.0191(17) 0.0393(18) 0.0503(19) -0.0080(16) 0.0005(14) 0.0013(14) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe -1.1336 3.1974 '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 _exptl_oxdiff_crystal_face_indexfrac_h _exptl_oxdiff_crystal_face_indexfrac_k _exptl_oxdiff_crystal_face_indexfrac_l _exptl_oxdiff_crystal_face_x _exptl_oxdiff_crystal_face_y _exptl_oxdiff_crystal_face_z 0 -1 -10 0.0170 -0.0000 -1.0000 -10.0000 -0.9024 0.0092 -0.3505 3 7 -5 0.1021 3.0000 7.0000 -5.0000 -0.0498 -0.0241 -1.0106 -3 -8 -2 0.0728 -3.0000 -8.0000 -2.0000 -0.5930 0.0131 0.7854 -3 8 0 0.0754 -3.0000 8.0000 0.0000 0.1709 0.9285 -0.2044 3 -8 0 0.1234 3.0000 -8.0000 -0.0000 -0.1709 -0.9285 0.2044 3 8 2 0.1478 3.0000 8.0000 2.0000 0.5930 -0.0131 -0.7854 -3 -7 5 0.1021 -3.0000 -7.0000 5.0000 0.0498 0.0241 1.0106 0 1 10 0.0685 0.0000 1.0000 10.0000 0.9024 -0.0092 0.3505 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 S2 Fe1 S3 99.62(3) . . N4 Fe1 S2 151.94(7) . . N4 Fe1 S3 65.50(7) . . N4 Fe1 N2 109.27(10) . 3_556 N2 Fe1 S2 94.79(7) 3_556 . N2 Fe1 S3 93.75(7) 3_556 . N1 Fe1 S2 94.66(7) 5_566 . N1 Fe1 S3 163.85(7) 5_566 . N1 Fe1 N4 98.37(10) 5_566 . N1 Fe1 N2 92.52(9) 5_566 3_556 C2 S2 Fe1 101.19(10) . . C3 S3 Fe1 78.73(10) . . N4 C3 S3 113.8(2) . . N4 C3 N2 122.5(3) . . N2 C3 S3 123.6(2) . . C3 N4 Fe1 101.10(18) . . C6 N4 Fe1 139.6(2) . . C6 N4 C3 119.2(3) . . N4 C6 C11 121.1(3) . . C1 C11 C6 116.8(3) . . C3 N2 Fe1 122.30(19) . 3_456 C1 N2 Fe1 121.1(2) . 3_456 C1 N2 C3 116.4(3) . . N2 C1 C11 123.4(3) . . N3 C2 S2 121.2(2) . . N3 C2 N1 124.7(3) . . N1 C2 S2 114.1(2) . . C5 N3 C2 116.1(3) . . C2 N1 Fe1 108.28(19) . 5_566 C7 N1 Fe1 134.1(2) . 5_566 C7 N1 C2 117.6(3) . . C5 C4 C7 116.2(3) . . N3 C5 C4 123.5(3) . . N1 C7 C4 121.8(3) . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Fe1 S2 2.4702(9) . Fe1 S3 2.5480(9) . Fe1 N4 2.173(3) . Fe1 N2 2.214(2) 3_556 Fe1 N1 2.154(2) 5_566 S2 C2 1.753(3) . S3 C3 1.705(3) . C3 N4 1.358(4) . C3 N2 1.360(4) . N4 C6 1.324(4) . C6 C11 1.387(5) . C11 C1 1.367(5) . N2 Fe1 2.214(2) 3_456 N2 C1 1.346(4) . C2 N3 1.334(4) . C2 N1 1.356(4) . N3 C5 1.330(5) . N1 Fe1 2.154(2) 5_566 N1 C7 1.319(4) . C4 C5 1.376(6) . C4 C7 1.388(5) .