#------------------------------------------------------------------------------ #$Date: 2018-02-14 10:12:01 +0200 (Wed, 14 Feb 2018) $ #$Revision: 206434 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/24/23/2242385.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_2242385 loop_ _publ_author_name 'Ren, Gan' 'Sang, Ge' _publ_section_title ; Synthesis and crystal structure of decacarbonyl(\m~3~-3,7-dithianonane-1,9-dithiolato)bis(\m~2~-propane-1,3-dithiolato)nickel(II)tetrairon(II) dichloromethane disolvate ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first 328 _journal_page_last 331 _journal_paper_doi 10.1107/S2056989018001731 _journal_volume 74 _journal_year 2018 _chemical_formula_iupac '[Fe4 Ni (C3 H6 S2)2 (C7 H14 S4) (C O)10], 2C H2 Cl2' _chemical_formula_moiety 'C23 H26 Fe4 Ni O10 S8, 2(C H2 Cl2)' _chemical_formula_sum 'C25 H30 Cl4 Fe4 Ni O10 S8' _chemical_formula_weight 1170.88 _chemical_name_common Fe4NiS6 _chemical_name_systematic 'Decacarbonyl(\m~3~-3,7-dithianonane-1,9-dithiolato)bis(\m~2~-propane-1,3-dithiolato)nickel(II)tetrairon(II) dichloromethane disolvate' _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 77.860(4) _cell_angle_beta 67.570(4) _cell_angle_gamma 64.036(4) _cell_formula_units_Z 2 _cell_length_a 12.4340(8) _cell_length_b 13.9981(10) _cell_length_c 14.4912(9) _cell_measurement_reflns_used 6326 _cell_measurement_temperature 243(2) _cell_measurement_theta_max 25.00 _cell_measurement_theta_min 1.93 _cell_volume 2093.3(3) _computing_cell_refinement ; SAINT-Plus (Bruker, 2007) ; _computing_data_collection ; APEX2 (Bruker, 2007) ; _computing_data_reduction ; SAINT-Plus (Bruker, 2007) ; _computing_molecular_graphics ; SHELXTL (Sheldrick, 2008) and Mercury (Macrae et al., 2008) ; _computing_publication_material ; SHELXL97 (Sheldrick, 2008), PLATON (Spek, 2009) and publCIF (Westrip, 2010) ; _computing_structure_refinement ; SHELXL97 (Sheldrick, 2008) ; _computing_structure_solution ; SHELXS97 (Sheldrick, 2008) ; _diffrn_ambient_temperature 243(2) _diffrn_measured_fraction_theta_full 0.996 _diffrn_measured_fraction_theta_max 0.996 _diffrn_measurement_device_type 'Bruker APEXII area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0337 _diffrn_reflns_av_sigmaI/netI 0.0394 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_number 20488 _diffrn_reflns_theta_full 25.00 _diffrn_reflns_theta_max 25.00 _diffrn_reflns_theta_min 1.93 _diffrn_standards_decay_% 0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 2.497 _exptl_absorpt_correction_T_max 0.6351 _exptl_absorpt_correction_T_min 0.4350 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (SADABS; Bruker, 2007) ; _exptl_crystal_colour red _exptl_crystal_density_diffrn 1.858 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 1176 _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.20 _refine_diff_density_max 0.940 _refine_diff_density_min -0.592 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.013 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 497 _refine_ls_number_reflns 7352 _refine_ls_number_restraints 12 _refine_ls_restrained_S_all 1.016 _refine_ls_R_factor_all 0.0445 _refine_ls_R_factor_gt 0.0319 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0322P)^2^+1.0504P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0685 _refine_ls_wR_factor_ref 0.0751 _reflns_number_gt 5928 _reflns_number_total 7352 _reflns_threshold_expression >2sigma(I) _iucr_refine_instructions_details ; TITL ok in P-1 CELL 0.71073 12.4340 13.9981 14.4912 77.860 67.570 64.036 ZERR 2 0.0008 0.0010 0.0009 0.004 0.004 0.004 LATT 1 SFAC C H O S FE NI Cl UNIT 50 60 20 16 8 2 8 TEMP 0 L.S. 5 BOND $h CONF OMIT -3 50 ACTA SIZE 0.2 0.3 0.4 FMAP 2 PLAN 5 SIMU 0.005 C14 C15 C16 mpla 4 S5 S6 S7 S8 Ni1 WGHT 0.032200 1.050400 FVAR 0.37924 0.76786 FE1 5 0.633126 0.790979 0.591057 11.00000 0.03183 0.02915 = 0.02749 -0.00463 -0.00935 -0.01088 FE2 5 0.717198 0.661756 0.458775 11.00000 0.02804 0.02494 = 0.02487 -0.00100 -0.00932 -0.01072 FE3 5 0.810443 0.791491 0.023616 11.00000 0.02873 0.02464 = 0.02527 0.00017 -0.00882 -0.01209 FE4 5 0.887900 0.913804 -0.111650 11.00000 0.03208 0.03221 = 0.02833 0.00310 -0.00924 -0.01659 NI1 6 0.752183 0.605674 0.219978 11.00000 0.02908 0.02332 = 0.02478 0.00011 -0.00913 -0.01258 S1 4 0.840932 0.682397 0.528181 11.00000 0.03118 0.04556 = 0.03740 -0.00698 -0.01589 -0.01036 S2 4 0.646994 0.840255 0.429289 11.00000 0.04531 0.02547 = 0.03130 0.00108 -0.01466 -0.00492 S3 4 0.908033 0.888186 0.041329 11.00000 0.03285 0.03359 = 0.03566 -0.00146 -0.01571 -0.01496 S4 4 0.679527 0.949745 -0.027727 11.00000 0.02954 0.03239 = 0.03155 0.00200 -0.01378 -0.01158 S5 4 0.859315 0.623174 0.299384 11.00000 0.02957 0.02750 = 0.02668 -0.00172 -0.01006 -0.01183 S6 4 0.685912 0.776431 0.185331 11.00000 0.03417 0.02495 = 0.02560 0.00210 -0.00985 -0.01413 S7 4 0.629385 0.592615 0.151452 11.00000 0.03766 0.03474 = 0.03261 0.00082 -0.01392 -0.01991 S8 4 0.832601 0.432723 0.242027 11.00000 0.03826 0.02482 = 0.03201 -0.00329 -0.00963 -0.01233 O1 3 0.607805 0.981438 0.667172 11.00000 0.04937 0.04708 = 0.07171 -0.02496 -0.01613 -0.01685 O2 3 0.622832 0.658029 0.776308 11.00000 0.10105 0.07895 = 0.04552 0.02075 -0.03116 -0.03829 O3 3 0.483660 0.669184 0.450411 11.00000 0.03815 0.09729 = 0.05683 -0.02683 -0.00717 -0.03371 O4 3 0.366055 0.843959 0.626318 11.00000 0.03148 0.06004 = 0.07915 -0.02122 -0.01010 -0.01376 O5 3 0.747332 0.463663 0.580007 11.00000 0.10756 0.03734 = 0.04986 0.01243 -0.00603 -0.02694 O6 3 0.770303 0.679528 -0.099740 11.00000 0.09159 0.07477 = 0.05288 -0.01754 -0.02240 -0.04743 O7 3 1.034954 0.598684 0.024766 11.00000 0.04468 0.04170 = 0.05839 -0.00209 -0.01213 -0.00217 O8 3 1.161762 0.791157 -0.181762 11.00000 0.03468 0.05205 = 0.08343 -0.03033 -0.00424 -0.01414 O9 3 0.892132 1.125787 -0.174856 11.00000 0.10535 0.04598 = 0.07201 0.01892 -0.03915 -0.04368 O10 3 0.846193 0.864786 -0.278927 11.00000 0.06221 0.08046 = 0.04081 -0.00685 -0.02106 -0.02908 C1 1 0.620826 0.907119 0.636573 11.00000 0.03334 0.04142 = 0.03580 -0.00717 -0.01033 -0.01295 C2 1 0.628748 0.709588 0.703549 11.00000 0.05049 0.04955 = 0.03634 -0.00466 -0.01397 -0.01944 C3 1 0.578664 0.665383 0.449166 11.00000 0.03759 0.04570 = 0.03029 -0.01288 -0.00611 -0.01655 C4 1 0.469983 0.825181 0.613660 11.00000 0.04144 0.03363 = 0.04232 -0.00964 -0.01185 -0.01178 C5 1 0.738102 0.540216 0.528836 11.00000 0.05039 0.03246 = 0.03295 -0.00470 -0.00376 -0.01508 C6 1 0.780539 0.724238 -0.047701 11.00000 0.04752 0.03799 = 0.03446 -0.00212 -0.01087 -0.02230 C7 1 0.946201 0.675012 0.026095 11.00000 0.03696 0.03731 = 0.02991 -0.00187 -0.00591 -0.01584 C8 1 1.054924 0.838174 -0.156221 11.00000 0.04428 0.04063 = 0.03864 -0.00489 -0.01070 -0.02562 C9 1 0.889164 1.043867 -0.150371 11.00000 0.04963 0.04281 = 0.03595 0.00440 -0.01483 -0.02195 C10 1 0.863022 0.885347 -0.214399 11.00000 0.03576 0.04959 = 0.03442 0.00286 -0.01041 -0.01777 C11 1 0.937665 0.751857 0.443095 11.00000 0.04661 0.08678 = 0.06494 -0.02234 -0.00462 -0.04102 AFIX 23 H11A 2 0.996994 0.748839 0.472909 11.00000 -1.20000 H11B 2 0.986748 0.714042 0.381888 11.00000 -1.20000 AFIX 0 C12 1 0.867000 0.865279 0.416770 11.00000 0.07346 0.07696 = 0.06374 -0.03119 0.01993 -0.06012 AFIX 23 H12A 2 0.927567 0.896051 0.375731 11.00000 -1.20000 H12B 2 0.818165 0.903567 0.477718 11.00000 -1.20000 AFIX 0 C13 1 0.778896 0.881268 0.361776 11.00000 0.08190 0.03207 = 0.04458 0.00175 0.00252 -0.03098 AFIX 23 H13A 2 0.828485 0.842564 0.301103 11.00000 -1.20000 H13B 2 0.744193 0.956208 0.341913 11.00000 -1.20000 AFIX 0 C14 1 0.612260 1.057132 0.056554 11.00000 0.04178 0.03290 = 0.05638 -0.00821 -0.01860 -0.00405 AFIX 23 H14A 2 0.616364 1.120779 0.015777 11.00000 -1.20000 H14B 2 0.523289 1.070636 0.090053 11.00000 -1.20000 AFIX 0 C15 1 0.667906 1.043468 0.133235 11.00000 0.05799 0.05256 = 0.06688 -0.02593 -0.02160 -0.00697 AFIX 23 H15A 2 0.627541 1.110959 0.164491 11.00000 -1.20000 H15B 2 0.642770 0.992757 0.183924 11.00000 -1.20000 AFIX 0 C16 1 0.803191 1.009399 0.109141 11.00000 0.05516 0.04470 = 0.05748 -0.01903 -0.02424 -0.01449 AFIX 23 H16A 2 0.820070 0.999878 0.171243 11.00000 -1.20000 H16B 2 0.826529 1.066908 0.069997 11.00000 -1.20000 AFIX 0 C17 1 0.525326 0.805009 0.192163 11.00000 0.03041 0.03551 = 0.03570 0.00457 -0.00850 -0.01275 AFIX 23 H17A 2 0.474229 0.800590 0.261625 11.00000 -1.20000 H17B 2 0.488527 0.877152 0.165877 11.00000 -1.20000 AFIX 0 C18 1 0.521466 0.729001 0.134256 11.00000 0.03541 0.04381 = 0.04311 0.00782 -0.01910 -0.01994 AFIX 23 H18A 2 0.544263 0.750742 0.063739 11.00000 -1.20000 H18B 2 0.435865 0.732289 0.156278 11.00000 -1.20000 AFIX 0 C19 1 0.526929 0.539108 0.254273 11.00000 0.03918 0.04174 = 0.04148 0.00057 -0.01263 -0.02405 AFIX 23 H19A 2 0.491531 0.580632 0.312434 11.00000 -1.20000 H19B 2 0.457415 0.544351 0.235564 11.00000 -1.20000 AFIX 0 C20 1 0.600357 0.424181 0.279944 11.00000 0.04624 0.03456 = 0.04542 -0.00043 -0.00760 -0.02683 AFIX 23 H20A 2 0.643270 0.385941 0.218975 11.00000 -1.20000 H20B 2 0.540172 0.394433 0.324440 11.00000 -1.20000 AFIX 0 C21 1 0.698186 0.402647 0.328595 11.00000 0.04684 0.02813 = 0.03363 0.00479 -0.00765 -0.01956 AFIX 23 H21A 2 0.728376 0.328448 0.351811 11.00000 -1.20000 H21B 2 0.658600 0.445647 0.386250 11.00000 -1.20000 AFIX 0 C22 1 0.926050 0.405858 0.322885 11.00000 0.04455 0.02561 = 0.04099 -0.00221 -0.01804 -0.00518 AFIX 23 H22A 2 0.872858 0.408205 0.392453 11.00000 -1.20000 H22B 2 0.993885 0.335593 0.312111 11.00000 -1.20000 AFIX 0 C23 1 0.980450 0.489010 0.298435 11.00000 0.03030 0.03450 = 0.04358 -0.00998 -0.01282 -0.00387 AFIX 23 H23A 2 1.045014 0.477625 0.232936 11.00000 -1.20000 H23B 2 1.020447 0.481528 0.346875 11.00000 -1.20000 AFIX 0 PART 1 C24 1 0.234737 0.644373 1.063613 10.50000 0.07883 0.03479 = 0.17733 -0.02071 -0.09792 -0.00160 AFIX 23 H24A 2 0.229676 0.587692 1.038981 10.50000 -1.20000 H24B 2 0.159933 0.708113 1.062370 10.50000 -1.20000 AFIX 0 CL1 7 0.363391 0.666067 0.983962 10.50000 0.13018 0.09089 = 0.09211 -0.00562 -0.05707 -0.03959 PART 2 C24A 1 0.288808 0.578228 1.067441 10.50000 0.13907 0.15664 = 0.09547 -0.02527 -0.03269 -0.10655 AFIX 23 H24C 2 0.219117 0.603915 1.041473 10.50000 -1.20000 H24D 2 0.326967 0.501264 1.065826 10.50000 -1.20000 AFIX 0 CL1A 7 0.404448 0.629289 0.986103 10.50000 0.11445 0.14711 = 0.08798 0.02125 -0.03877 -0.08691 PART 0 CL2 7 0.230467 0.610925 1.186355 11.00000 0.07104 0.07523 = 0.11874 0.00072 -0.02985 -0.02672 C25 1 0.790529 1.114691 -0.449676 11.00000 0.05031 0.06007 = 0.06083 -0.00156 -0.01169 -0.02600 AFIX 23 H25A 2 0.707794 1.143703 -0.457582 11.00000 -1.20000 H25B 2 0.810502 1.040407 -0.427419 11.00000 -1.20000 AFIX 0 PART 1 CL3 7 0.783899 1.182432 -0.358380 21.00000 0.05185 0.12993 = 0.06123 -0.02095 -0.00782 -0.04918 PART 2 CL3A 7 0.768145 1.215180 -0.381775 -21.00000 0.04100 0.08624 = 0.08991 -0.03802 -0.02149 -0.01550 PART 0 CL4 7 0.903109 1.123010 -0.565645 11.00000 0.06613 0.06809 = 0.05306 0.00703 -0.00899 -0.02407 HKLF 4 REM ok in P-1 REM R1 = 0.0319 for 5928 Fo > 4sig(Fo) and 0.0445 for all 7352 data REM 497 parameters refined using 12 restraints END WGHT 0.0322 1.0505 REM Highest difference peak 0.940, deepest hole -0.592, 1-sigma level 0.072 Q1 1 0.7057 1.0895 0.0757 11.00000 0.05 0.94 Q2 1 0.1638 0.6475 1.1623 11.00000 0.05 0.40 Q3 1 0.2242 0.6714 1.1330 11.00000 0.05 0.40 Q4 1 0.1866 0.6575 1.1515 11.00000 0.05 0.39 Q5 1 0.8097 0.6417 0.2365 11.00000 0.05 0.37 ; _cod_data_source_file su5420sup1.cif _cod_data_source_block I _cod_original_cell_volume 2093.3(2) _cod_database_code 2242385 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' 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_refinement_flags _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_disorder_assembly _atom_site_disorder_group Fe Fe1 0.63313(4) 0.79098(4) 0.59106(3) 0.02955(12) Uani d . 1 1 . . Fe Fe2 0.71720(4) 0.66176(3) 0.45877(3) 0.02572(11) Uani d . 1 1 . . Fe Fe3 0.81044(4) 0.79149(3) 0.02362(3) 0.02590(11) Uani d . 1 1 . . Fe Fe4 0.88790(4) 0.91380(4) -0.11165(4) 0.03041(12) Uani d . 1 1 . . Ni Ni1 0.75218(3) 0.60567(3) 0.21998(3) 0.02502(10) Uani d . 1 1 . . S S1 0.84093(8) 0.68240(7) 0.52818(7) 0.0376(2) Uani d . 1 1 . . S S2 0.64699(8) 0.84026(7) 0.42929(7) 0.0373(2) Uani d . 1 1 . . S S3 0.90803(7) 0.88819(7) 0.04133(7) 0.0320(2) Uani d . 1 1 . . S S4 0.67953(7) 0.94975(7) -0.02773(6) 0.03083(19) Uani d . 1 1 . . S S5 0.85931(7) 0.62317(6) 0.29938(6) 0.02740(18) Uani d . 1 1 . . S S6 0.68591(7) 0.77643(6) 0.18533(6) 0.02789(18) Uani d . 1 1 . . S S7 0.62939(8) 0.59262(7) 0.15145(6) 0.0325(2) Uani d . 1 1 . . S S8 0.83260(8) 0.43272(6) 0.24203(6) 0.03208(19) Uani d . 1 1 . . O O1 0.6078(2) 0.9814(2) 0.6672(2) 0.0544(7) Uani d . 1 1 . . O O2 0.6228(3) 0.6580(3) 0.7763(2) 0.0759(10) Uani d . 1 1 . . O O3 0.4837(2) 0.6692(2) 0.4504(2) 0.0603(8) Uani d . 1 1 . . O O4 0.3661(2) 0.8440(2) 0.6263(2) 0.0582(8) Uani d . 1 1 . . O O5 0.7473(3) 0.4637(2) 0.5800(2) 0.0745(10) Uani d . 1 1 . . O O6 0.7703(3) 0.6795(2) -0.0997(2) 0.0656(8) Uani d . 1 1 . . O O7 1.0350(2) 0.5987(2) 0.0248(2) 0.0556(7) Uani d . 1 1 . . O O8 1.1618(2) 0.7912(2) -0.1818(2) 0.0583(8) Uani d . 1 1 . . O O9 0.8921(3) 1.1258(2) -0.1749(2) 0.0697(9) Uani d . 1 1 . . O O10 0.8462(3) 0.8648(2) -0.2789(2) 0.0589(8) Uani d . 1 1 . . C C1 0.6208(3) 0.9071(3) 0.6366(3) 0.0370(8) Uani d . 1 1 . . C C2 0.6287(4) 0.7096(3) 0.7035(3) 0.0453(9) Uani d . 1 1 . . C C3 0.5787(3) 0.6654(3) 0.4492(3) 0.0376(8) Uani d . 1 1 . . C C4 0.4700(3) 0.8252(3) 0.6137(3) 0.0396(9) Uani d . 1 1 . . C C5 0.7381(3) 0.5402(3) 0.5288(3) 0.0418(9) Uani d . 1 1 . . C C6 0.7805(3) 0.7242(3) -0.0477(3) 0.0387(8) Uani d . 1 1 . . C C7 0.9462(3) 0.6750(3) 0.0261(3) 0.0359(8) Uani d . 1 1 . . C C8 1.0549(3) 0.8382(3) -0.1562(3) 0.0383(8) Uani d . 1 1 . . C C9 0.8892(3) 1.0439(3) -0.1504(3) 0.0422(9) Uani d . 1 1 . . C C10 0.8630(3) 0.8853(3) -0.2144(3) 0.0408(9) Uani d . 1 1 . . C C11 0.9377(4) 0.7519(4) 0.4431(3) 0.0619(13) Uani d . 1 1 . . H H11A 0.9970 0.7488 0.4729 0.074 Uiso calc R 1 1 . . H H11B 0.9867 0.7140 0.3819 0.074 Uiso calc R 1 1 . . C C12 0.8670(4) 0.8653(4) 0.4168(3) 0.0689(15) Uani d . 1 1 . . H H12A 0.9276 0.8961 0.3757 0.083 Uiso calc R 1 1 . . H H12B 0.8182 0.9036 0.4777 0.083 Uiso calc R 1 1 . . C C13 0.7789(4) 0.8813(3) 0.3618(3) 0.0578(12) Uani d . 1 1 . . H H13A 0.8285 0.8426 0.3011 0.069 Uiso calc R 1 1 . . H H13B 0.7442 0.9562 0.3419 0.069 Uiso calc R 1 1 . . C C14 0.6123(3) 1.0571(3) 0.0566(3) 0.0460(9) Uani d U 1 1 . . H H14A 0.6164 1.1208 0.0158 0.055 Uiso calc R 1 1 . . H H14B 0.5233 1.0706 0.0901 0.055 Uiso calc R 1 1 . . C C15 0.6679(4) 1.0435(3) 0.1332(3) 0.0607(11) Uani d U 1 1 . . H H15A 0.6275 1.1110 0.1645 0.073 Uiso calc R 1 1 . . H H15B 0.6428 0.9928 0.1839 0.073 Uiso calc R 1 1 . . C C16 0.8032(3) 1.0094(3) 0.1091(3) 0.0498(10) Uani d U 1 1 . . H H16A 0.8201 0.9999 0.1712 0.060 Uiso calc R 1 1 . . H H16B 0.8265 1.0669 0.0700 0.060 Uiso calc R 1 1 . . C C17 0.5253(3) 0.8050(3) 0.1922(3) 0.0358(8) Uani d . 1 1 . . H H17A 0.4742 0.8006 0.2616 0.043 Uiso calc R 1 1 . . H H17B 0.4885 0.8772 0.1659 0.043 Uiso calc R 1 1 . . C C18 0.5215(3) 0.7290(3) 0.1343(3) 0.0389(9) Uani d . 1 1 . . H H18A 0.5443 0.7507 0.0637 0.047 Uiso calc R 1 1 . . H H18B 0.4359 0.7323 0.1563 0.047 Uiso calc R 1 1 . . C C19 0.5269(3) 0.5391(3) 0.2543(3) 0.0384(8) Uani d . 1 1 . . H H19A 0.4915 0.5806 0.3124 0.046 Uiso calc R 1 1 . . H H19B 0.4574 0.5444 0.2356 0.046 Uiso calc R 1 1 . . C C20 0.6004(3) 0.4242(3) 0.2799(3) 0.0406(9) Uani d . 1 1 . . H H20A 0.6433 0.3859 0.2190 0.049 Uiso calc R 1 1 . . H H20B 0.5402 0.3944 0.3244 0.049 Uiso calc R 1 1 . . C C21 0.6982(3) 0.4026(3) 0.3286(3) 0.0373(8) Uani d . 1 1 . . H H21A 0.7284 0.3284 0.3518 0.045 Uiso calc R 1 1 . . H H21B 0.6586 0.4456 0.3862 0.045 Uiso calc R 1 1 . . C C22 0.9260(3) 0.4059(3) 0.3229(3) 0.0390(9) Uani d . 1 1 . . H H22A 0.8729 0.4082 0.3925 0.047 Uiso calc R 1 1 . . H H22B 0.9939 0.3356 0.3121 0.047 Uiso calc R 1 1 . . C C23 0.9805(3) 0.4890(3) 0.2984(3) 0.0380(9) Uani d . 1 1 . . H H23A 1.0450 0.4776 0.2329 0.046 Uiso calc R 1 1 . . H H23B 1.0204 0.4815 0.3469 0.046 Uiso calc R 1 1 . . C C24 0.2347(12) 0.6444(8) 1.0636(13) 0.084(5) Uani d P 0.50 1 A 1 H H24A 0.2297 0.5877 1.0390 0.101 Uiso calc PR 0.50 1 A 1 H H24B 0.1599 0.7081 1.0624 0.101 Uiso calc PR 0.50 1 A 1 Cl Cl1 0.3634(8) 0.6661(6) 0.9840(8) 0.099(2) Uani d P 0.50 1 A 1 C C24A 0.2888(15) 0.5782(14) 1.0674(11) 0.111(5) Uani d P 0.50 1 A 2 H H24C 0.2191 0.6039 1.0415 0.133 Uiso calc PR 0.50 1 A 2 H H24D 0.3270 0.5013 1.0658 0.133 Uiso calc PR 0.50 1 A 2 Cl Cl1A 0.4044(7) 0.6293(7) 0.9861(7) 0.106(2) Uani d P 0.50 1 A 2 Cl Cl2 0.23047(12) 0.61093(11) 1.18636(13) 0.0906(4) Uani d . 1 1 . . C C25 0.7905(4) 1.1147(4) -0.4497(3) 0.0579(11) Uani d . 1 1 . . H H25A 0.7078 1.1437 -0.4576 0.069 Uiso calc R 1 1 B 1 H H25B 0.8105 1.0404 -0.4274 0.069 Uiso calc R 1 1 B 1 Cl Cl3 0.7839(13) 1.1824(16) -0.3584(7) 0.077(2) Uani d P 0.77(6) 1 C 1 Cl Cl3A 0.7681(19) 1.215(3) -0.382(4) 0.070(7) Uani d P 0.23(6) 1 C 2 Cl Cl4 0.90311(11) 1.12301(10) -0.56564(9) 0.0686(3) Uani d . 1 1 C . 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 Fe1 0.0318(2) 0.0291(3) 0.0275(3) -0.0109(2) -0.0094(2) -0.0046(2) Fe2 0.0280(2) 0.0249(2) 0.0249(3) -0.01072(19) -0.00932(19) -0.00100(19) Fe3 0.0287(2) 0.0246(2) 0.0253(3) -0.01209(19) -0.00882(19) 0.00017(19) Fe4 0.0321(2) 0.0322(3) 0.0283(3) -0.0166(2) -0.0092(2) 0.0031(2) Ni1 0.0291(2) 0.0233(2) 0.0248(2) -0.01258(17) -0.00913(17) 0.00011(17) S1 0.0312(4) 0.0456(5) 0.0374(5) -0.0104(4) -0.0159(4) -0.0070(4) S2 0.0453(5) 0.0255(5) 0.0313(5) -0.0049(4) -0.0147(4) 0.0011(4) S3 0.0328(4) 0.0336(5) 0.0357(5) -0.0150(4) -0.0157(4) -0.0015(4) S4 0.0295(4) 0.0324(5) 0.0315(5) -0.0116(3) -0.0138(4) 0.0020(4) S5 0.0296(4) 0.0275(4) 0.0267(4) -0.0118(3) -0.0101(3) -0.0017(3) S6 0.0342(4) 0.0249(4) 0.0256(4) -0.0141(3) -0.0098(3) 0.0021(3) S7 0.0377(4) 0.0347(5) 0.0326(5) -0.0199(4) -0.0139(4) 0.0008(4) S8 0.0383(4) 0.0248(4) 0.0320(5) -0.0123(4) -0.0096(4) -0.0033(4) O1 0.0494(15) 0.0471(17) 0.072(2) -0.0168(13) -0.0161(14) -0.0250(15) O2 0.101(2) 0.079(2) 0.046(2) -0.038(2) -0.0312(19) 0.0208(17) O3 0.0382(14) 0.097(2) 0.0568(19) -0.0337(15) -0.0072(13) -0.0268(17) O4 0.0315(14) 0.0600(19) 0.079(2) -0.0138(13) -0.0101(13) -0.0212(16) O5 0.108(2) 0.0373(17) 0.0499(19) -0.0269(17) -0.0060(18) 0.0124(14) O6 0.092(2) 0.075(2) 0.0529(19) -0.0474(18) -0.0224(17) -0.0175(16) O7 0.0447(15) 0.0417(17) 0.0584(19) -0.0022(13) -0.0121(14) -0.0021(14) O8 0.0347(15) 0.0520(17) 0.083(2) -0.0141(13) -0.0042(14) -0.0303(16) O9 0.105(2) 0.0460(19) 0.072(2) -0.0437(18) -0.0391(19) 0.0189(16) O10 0.0622(17) 0.080(2) 0.0408(17) -0.0291(16) -0.0211(14) -0.0068(15) C1 0.0333(18) 0.041(2) 0.036(2) -0.0129(16) -0.0103(16) -0.0072(17) C2 0.050(2) 0.050(2) 0.036(2) -0.0194(19) -0.0140(19) -0.005(2) C3 0.0376(19) 0.046(2) 0.030(2) -0.0165(17) -0.0061(16) -0.0129(17) C4 0.041(2) 0.034(2) 0.042(2) -0.0118(16) -0.0118(17) -0.0096(17) C5 0.050(2) 0.032(2) 0.033(2) -0.0151(17) -0.0038(17) -0.0047(17) C6 0.048(2) 0.038(2) 0.034(2) -0.0223(17) -0.0109(17) -0.0021(17) C7 0.0370(19) 0.037(2) 0.030(2) -0.0158(17) -0.0059(16) -0.0019(16) C8 0.044(2) 0.041(2) 0.039(2) -0.0256(18) -0.0107(17) -0.0049(17) C9 0.050(2) 0.043(2) 0.036(2) -0.0220(19) -0.0148(18) 0.0044(18) C10 0.0358(19) 0.050(2) 0.034(2) -0.0178(17) -0.0104(17) 0.0029(18) C11 0.047(2) 0.087(4) 0.065(3) -0.041(2) -0.005(2) -0.022(3) C12 0.073(3) 0.077(3) 0.064(3) -0.060(3) 0.020(2) -0.031(3) C13 0.082(3) 0.032(2) 0.045(3) -0.031(2) 0.003(2) 0.0018(18) C14 0.0418(18) 0.0329(19) 0.056(2) -0.0040(15) -0.0186(17) -0.0082(17) C15 0.058(2) 0.053(2) 0.067(2) -0.0070(18) -0.0216(19) -0.0259(19) C16 0.055(2) 0.045(2) 0.057(2) -0.0145(17) -0.0242(19) -0.0190(19) C17 0.0304(17) 0.036(2) 0.036(2) -0.0127(15) -0.0085(15) 0.0046(16) C18 0.0354(18) 0.044(2) 0.043(2) -0.0199(16) -0.0191(17) 0.0078(17) C19 0.0392(19) 0.042(2) 0.041(2) -0.0240(17) -0.0126(17) 0.0006(17) C20 0.046(2) 0.035(2) 0.045(2) -0.0268(17) -0.0076(18) -0.0004(17) C21 0.047(2) 0.0281(19) 0.034(2) -0.0196(16) -0.0077(17) 0.0048(15) C22 0.0445(19) 0.0256(19) 0.041(2) -0.0052(16) -0.0180(17) -0.0022(16) C23 0.0303(17) 0.035(2) 0.044(2) -0.0039(15) -0.0128(16) -0.0100(17) C24 0.079(8) 0.035(6) 0.177(14) -0.002(5) -0.098(9) -0.021(7) Cl1 0.130(5) 0.091(4) 0.092(3) -0.040(3) -0.057(3) -0.006(3) C24A 0.139(14) 0.157(15) 0.095(10) -0.107(12) -0.033(10) -0.025(12) Cl1A 0.114(5) 0.147(7) 0.088(3) -0.087(5) -0.039(3) 0.021(4) Cl2 0.0710(8) 0.0752(9) 0.1187(13) -0.0267(7) -0.0299(8) 0.0007(8) C25 0.050(2) 0.060(3) 0.061(3) -0.026(2) -0.012(2) -0.002(2) Cl3 0.052(3) 0.130(5) 0.061(2) -0.049(3) -0.0078(15) -0.021(3) Cl3A 0.041(4) 0.086(12) 0.090(14) -0.015(6) -0.021(6) -0.038(8) Cl4 0.0661(7) 0.0681(8) 0.0531(7) -0.0241(6) -0.0090(6) 0.0070(6) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 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' 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' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 '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 C4 Fe1 C2 91.51(17) C4 Fe1 C1 99.37(15) C2 Fe1 C1 97.89(17) C4 Fe1 S2 85.96(13) C2 Fe1 S2 159.36(12) C1 Fe1 S2 102.74(12) C4 Fe1 S1 151.33(11) C2 Fe1 S1 87.50(12) C1 Fe1 S1 109.15(11) S2 Fe1 S1 85.04(4) C4 Fe1 Fe2 96.33(11) C2 Fe1 Fe2 103.85(12) C1 Fe1 Fe2 152.74(12) S2 Fe1 Fe2 56.24(3) S1 Fe1 Fe2 56.38(3) C5 Fe2 C3 90.13(18) C5 Fe2 S2 157.67(12) C3 Fe2 S2 89.49(12) C5 Fe2 S1 86.92(13) C3 Fe2 S1 157.92(11) S2 Fe2 S1 85.10(4) C5 Fe2 S5 106.91(11) C3 Fe2 S5 102.64(11) S2 Fe2 S5 94.94(3) S1 Fe2 S5 99.15(3) C5 Fe2 Fe1 102.21(12) C3 Fe2 Fe1 103.06(10) S2 Fe2 Fe1 56.27(3) S1 Fe2 Fe1 56.46(3) S5 Fe2 Fe1 140.73(3) C6 Fe3 C7 87.86(16) C6 Fe3 S4 89.82(12) C7 Fe3 S4 161.61(12) C6 Fe3 S3 152.86(12) C7 Fe3 S3 88.74(11) S4 Fe3 S3 85.04(3) C6 Fe3 S6 106.05(12) C7 Fe3 S6 97.86(11) S4 Fe3 S6 100.31(3) S3 Fe3 S6 101.09(3) C6 Fe3 Fe4 99.19(12) C7 Fe3 Fe4 106.02(11) S4 Fe3 Fe4 56.41(3) S3 Fe3 Fe4 56.14(3) S6 Fe3 Fe4 145.71(3) C10 Fe4 C8 93.52(16) C10 Fe4 C9 100.99(17) C8 Fe4 C9 98.17(16) C10 Fe4 S3 156.81(13) C8 Fe4 S3 86.09(12) C9 Fe4 S3 102.02(12) C10 Fe4 S4 86.56(11) C8 Fe4 S4 158.66(12) C9 Fe4 S4 102.77(12) S3 Fe4 S4 85.57(3) C10 Fe4 Fe3 100.97(12) C8 Fe4 Fe3 102.60(12) C9 Fe4 Fe3 148.60(12) S3 Fe4 Fe3 56.78(3) S4 Fe4 Fe3 56.64(3) S6 Ni1 S5 88.17(3) S6 Ni1 S8 174.85(4) S5 Ni1 S8 92.01(3) S6 Ni1 S7 91.05(3) S5 Ni1 S7 175.01(4) S8 Ni1 S7 89.22(3) C11 S1 Fe2 112.33(15) C11 S1 Fe1 113.21(15) Fe2 S1 Fe1 67.16(3) C13 S2 Fe2 111.11(14) C13 S2 Fe1 112.09(15) Fe2 S2 Fe1 67.49(3) C16 S3 Fe4 108.98(14) C16 S3 Fe3 115.56(13) Fe4 S3 Fe3 67.07(3) C14 S4 Fe4 110.26(13) C14 S4 Fe3 114.30(13) Fe4 S4 Fe3 66.96(3) C23 S5 Ni1 101.59(11) C23 S5 Fe2 110.57(13) Ni1 S5 Fe2 103.94(3) C17 S6 Ni1 99.83(11) C17 S6 Fe3 111.08(12) Ni1 S6 Fe3 103.81(3) C18 S7 C19 102.54(16) C18 S7 Ni1 105.10(11) C19 S7 Ni1 103.26(12) C22 S8 C21 101.18(17) C22 S8 Ni1 104.79(11) C21 S8 Ni1 103.69(11) O1 C1 Fe1 177.2(3) O2 C2 Fe1 178.3(4) O3 C3 Fe2 174.9(3) O4 C4 Fe1 177.4(3) O5 C5 Fe2 175.9(3) O6 C6 Fe3 174.5(3) O7 C7 Fe3 177.9(3) O8 C8 Fe4 177.5(3) O9 C9 Fe4 178.7(4) O10 C10 Fe4 178.1(4) C12 C11 S1 115.6(3) C12 C11 H11A 108.4 S1 C11 H11A 108.4 C12 C11 H11B 108.4 S1 C11 H11B 108.4 H11A C11 H11B 107.4 C11 C12 C13 114.2(3) C11 C12 H12A 108.7 C13 C12 H12A 108.7 C11 C12 H12B 108.7 C13 C12 H12B 108.7 H12A C12 H12B 107.6 C12 C13 S2 116.7(3) C12 C13 H13A 108.1 S2 C13 H13A 108.1 C12 C13 H13B 108.1 S2 C13 H13B 108.1 H13A C13 H13B 107.3 C15 C14 S4 118.8(3) C15 C14 H14A 107.6 S4 C14 H14A 107.6 C15 C14 H14B 107.6 S4 C14 H14B 107.6 H14A C14 H14B 107.0 C16 C15 C14 121.5(4) C16 C15 H15A 107.0 C14 C15 H15A 107.0 C16 C15 H15B 107.0 C14 C15 H15B 107.0 H15A C15 H15B 106.7 C15 C16 S3 118.0(3) C15 C16 H16A 107.8 S3 C16 H16A 107.8 C15 C16 H16B 107.8 S3 C16 H16B 107.8 H16A C16 H16B 107.1 C18 C17 S6 112.5(2) C18 C17 H17A 109.1 S6 C17 H17A 109.1 C18 C17 H17B 109.1 S6 C17 H17B 109.1 H17A C17 H17B 107.8 C17 C18 S7 111.7(2) C17 C18 H18A 109.3 S7 C18 H18A 109.3 C17 C18 H18B 109.3 S7 C18 H18B 109.3 H18A C18 H18B 107.9 C20 C19 S7 110.6(2) C20 C19 H19A 109.5 S7 C19 H19A 109.5 C20 C19 H19B 109.5 S7 C19 H19B 109.5 H19A C19 H19B 108.1 C19 C20 C21 116.8(3) C19 C20 H20A 108.1 C21 C20 H20A 108.1 C19 C20 H20B 108.1 C21 C20 H20B 108.1 H20A C20 H20B 107.3 C20 C21 S8 111.9(2) C20 C21 H21A 109.2 S8 C21 H21A 109.2 C20 C21 H21B 109.2 S8 C21 H21B 109.2 H21A C21 H21B 107.9 C23 C22 S8 108.5(2) C23 C22 H22A 110.0 S8 C22 H22A 110.0 C23 C22 H22B 110.0 S8 C22 H22B 110.0 H22A C22 H22B 108.4 C22 C23 S5 111.9(2) C22 C23 H23A 109.2 S5 C23 H23A 109.2 C22 C23 H23B 109.2 S5 C23 H23B 109.2 H23A C23 H23B 107.9 Cl1 C24 Cl2 116.0(6) Cl1 C24 H24A 108.3 Cl2 C24 H24A 108.3 Cl1 C24 H24B 108.3 Cl2 C24 H24B 108.3 H24A C24 H24B 107.4 Cl2 C24A Cl1A 115.0(8) Cl2 C24A H24C 108.5 Cl1A C24A H24C 108.5 Cl2 C24A H24D 108.5 Cl1A C24A H24D 108.5 H24C C24A H24D 107.5 C24A Cl2 C24 29.9(6) Cl3 C25 Cl3A 17.1(14) Cl3 C25 Cl4 113.1(3) Cl3A C25 Cl4 105.2(17) Cl3 C25 H25A 109.0 Cl3A C25 H25A 98.9 Cl4 C25 H25A 109.0 Cl3 C25 H25B 109.0 Cl3A C25 H25B 126.0 Cl4 C25 H25B 109.0 H25A C25 H25B 107.8 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Fe1 C4 1.778(4) Fe1 C2 1.779(4) Fe1 C1 1.805(4) Fe1 S2 2.2620(10) Fe1 S1 2.2724(9) Fe1 Fe2 2.5126(6) Fe2 C5 1.755(4) Fe2 C3 1.759(3) Fe2 S2 2.2613(10) Fe2 S1 2.2703(9) Fe2 S5 2.3073(9) Fe3 C6 1.761(4) Fe3 C7 1.767(4) Fe3 S4 2.2769(9) Fe3 S3 2.2787(9) Fe3 S6 2.2897(9) Fe3 Fe4 2.5086(7) Fe4 C10 1.783(4) Fe4 C8 1.786(4) Fe4 C9 1.794(4) Fe4 S3 2.2619(10) Fe4 S4 2.2708(9) Ni1 S6 2.1750(9) Ni1 S5 2.1754(9) Ni1 S8 2.1822(9) Ni1 S7 2.1974(9) S1 C11 1.817(4) S2 C13 1.828(4) S3 C16 1.825(3) S4 C14 1.828(4) S5 C23 1.820(3) S6 C17 1.823(3) S7 C18 1.822(3) S7 C19 1.823(3) S8 C22 1.826(4) S8 C21 1.827(3) O1 C1 1.139(4) O2 C2 1.142(5) O3 C3 1.152(4) O4 C4 1.147(4) O5 C5 1.155(4) O6 C6 1.148(4) O7 C7 1.149(4) O8 C8 1.139(4) O9 C9 1.139(4) O10 C10 1.147(4) C11 C12 1.489(6) C11 H11A 0.9700 C11 H11B 0.9700 C12 C13 1.504(6) C12 H12A 0.9700 C12 H12B 0.9700 C13 H13A 0.9700 C13 H13B 0.9700 C14 C15 1.460(5) C14 H14A 0.9700 C14 H14B 0.9700 C15 C16 1.449(5) C15 H15A 0.9700 C15 H15B 0.9700 C16 H16A 0.9700 C16 H16B 0.9700 C17 C18 1.513(5) C17 H17A 0.9700 C17 H17B 0.9700 C18 H18A 0.9700 C18 H18B 0.9700 C19 C20 1.510(5) C19 H19A 0.9700 C19 H19B 0.9700 C20 C21 1.520(5) C20 H20A 0.9700 C20 H20B 0.9700 C21 H21A 0.9700 C21 H21B 0.9700 C22 C23 1.507(5) C22 H22A 0.9700 C22 H22B 0.9700 C23 H23A 0.9700 C23 H23B 0.9700 C24 Cl1 1.689(19) C24 Cl2 1.728(16) C24 H24A 0.9700 C24 H24B 0.9700 C24A Cl2 1.671(14) C24A Cl1A 1.794(17) C24A H24C 0.9700 C24A H24D 0.9700 C25 Cl3 1.741(9) C25 Cl3A 1.75(2) C25 Cl4 1.750(4) C25 H25A 0.9700 C25 H25B 0.9700 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 _geom_hbond_publ_flag C19 H19A O3 . 0.97 2.52 3.440(5) 159 yes C15 H15B S6 . 0.97 2.83 3.578(4) 134 yes C13 H13B O4 2_676 0.97 2.57 3.470(5) 154 yes C20 H20A O8 2_765 0.97 2.57 3.263(5) 128 yes C24 H24A O7 1_456 0.97 2.44 3.08(2) 123 yes C24A H24C O7 1_456 0.97 2.42 3.32(2) 154 no loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion C4 Fe1 Fe2 C5 -92.64(18) C2 Fe1 Fe2 C5 0.50(18) C1 Fe1 Fe2 C5 142.4(3) S2 Fe1 Fe2 C5 -173.46(13) S1 Fe1 Fe2 C5 77.91(13) C4 Fe1 Fe2 C3 0.38(18) C2 Fe1 Fe2 C3 93.52(18) C1 Fe1 Fe2 C3 -124.6(3) S2 Fe1 Fe2 C3 -80.44(13) S1 Fe1 Fe2 C3 170.93(13) C4 Fe1 Fe2 S2 80.83(13) C2 Fe1 Fe2 S2 173.96(13) C1 Fe1 Fe2 S2 -44.1(2) S1 Fe1 Fe2 S2 -108.63(4) C4 Fe1 Fe2 S1 -170.55(13) C2 Fe1 Fe2 S1 -77.41(13) C1 Fe1 Fe2 S1 64.5(2) S2 Fe1 Fe2 S1 108.63(4) C4 Fe1 Fe2 S5 130.07(13) C2 Fe1 Fe2 S5 -136.80(13) C1 Fe1 Fe2 S5 5.1(2) S2 Fe1 Fe2 S5 49.24(5) S1 Fe1 Fe2 S5 -59.39(5) C6 Fe3 Fe4 C10 5.20(16) C7 Fe3 Fe4 C10 95.60(16) S4 Fe3 Fe4 C10 -78.42(12) S3 Fe3 Fe4 C10 172.88(12) S6 Fe3 Fe4 C10 -132.06(12) C6 Fe3 Fe4 C8 -90.97(16) C7 Fe3 Fe4 C8 -0.57(16) S4 Fe3 Fe4 C8 -174.59(11) S3 Fe3 Fe4 C8 76.71(11) S6 Fe3 Fe4 C8 131.77(12) C6 Fe3 Fe4 C9 138.8(3) C7 Fe3 Fe4 C9 -130.8(3) S4 Fe3 Fe4 C9 55.2(2) S3 Fe3 Fe4 C9 -53.5(2) S6 Fe3 Fe4 C9 1.6(2) C6 Fe3 Fe4 S3 -167.68(12) C7 Fe3 Fe4 S3 -77.28(12) S4 Fe3 Fe4 S3 108.70(4) S6 Fe3 Fe4 S3 55.06(6) C6 Fe3 Fe4 S4 83.62(12) C7 Fe3 Fe4 S4 174.02(12) S3 Fe3 Fe4 S4 -108.70(4) S6 Fe3 Fe4 S4 -53.64(6) C5 Fe2 S1 C11 146.3(2) C3 Fe2 S1 C11 -130.9(4) S2 Fe2 S1 C11 -54.54(16) S5 Fe2 S1 C11 39.69(16) Fe1 Fe2 S1 C11 -106.82(16) C5 Fe2 S1 Fe1 -106.85(11) C3 Fe2 S1 Fe1 -24.1(3) S2 Fe2 S1 Fe1 52.28(3) S5 Fe2 S1 Fe1 146.51(3) C4 Fe1 S1 C11 125.4(3) C2 Fe1 S1 C11 -146.0(2) C1 Fe1 S1 C11 -48.5(2) S2 Fe1 S1 C11 53.28(16) Fe2 Fe1 S1 C11 105.54(16) C4 Fe1 S1 Fe2 19.9(3) C2 Fe1 S1 Fe2 108.47(12) C1 Fe1 S1 Fe2 -154.04(13) S2 Fe1 S1 Fe2 -52.26(3) C5 Fe2 S2 C13 123.1(4) C3 Fe2 S2 C13 -147.83(19) S1 Fe2 S2 C13 53.60(16) S5 Fe2 S2 C13 -45.19(16) Fe1 Fe2 S2 C13 106.04(16) C5 Fe2 S2 Fe1 17.0(3) C3 Fe2 S2 Fe1 106.13(11) S1 Fe2 S2 Fe1 -52.44(3) S5 Fe2 S2 Fe1 -151.23(3) C4 Fe1 S2 C13 155.00(18) C2 Fe1 S2 C13 -121.5(4) C1 Fe1 S2 C13 56.29(17) S1 Fe1 S2 C13 -52.24(14) Fe2 Fe1 S2 C13 -104.63(14) C4 Fe1 S2 Fe2 -100.38(11) C2 Fe1 S2 Fe2 -16.8(4) C1 Fe1 S2 Fe2 160.92(11) S1 Fe1 S2 Fe2 52.38(3) C10 Fe4 S3 C16 -128.5(3) C8 Fe4 S3 C16 141.69(18) C9 Fe4 S3 C16 44.16(18) S4 Fe4 S3 C16 -57.98(14) Fe3 Fe4 S3 C16 -110.49(14) C10 Fe4 S3 Fe3 -18.0(3) C8 Fe4 S3 Fe3 -107.82(11) C9 Fe4 S3 Fe3 154.65(12) S4 Fe4 S3 Fe3 52.51(3) C6 Fe3 S3 C16 128.4(3) C7 Fe3 S3 C16 -148.79(19) S4 Fe3 S3 C16 48.53(16) S6 Fe3 S3 C16 -51.03(16) Fe4 Fe3 S3 C16 100.90(16) C6 Fe3 S3 Fe4 27.5(3) C7 Fe3 S3 Fe4 110.31(11) S4 Fe3 S3 Fe4 -52.37(3) S6 Fe3 S3 Fe4 -151.92(3) C10 Fe4 S4 C14 -145.83(19) C8 Fe4 S4 C14 123.3(3) C9 Fe4 S4 C14 -45.33(18) S3 Fe4 S4 C14 56.01(14) Fe3 Fe4 S4 C14 108.64(14) C10 Fe4 S4 Fe3 105.53(12) C8 Fe4 S4 Fe3 14.6(3) C9 Fe4 S4 Fe3 -153.97(12) S3 Fe4 S4 Fe3 -52.63(3) C6 Fe3 S4 C14 156.07(18) C7 Fe3 S4 C14 -121.3(4) S3 Fe3 S4 C14 -50.61(14) S6 Fe3 S4 C14 49.78(15) Fe4 Fe3 S4 C14 -102.76(14) C6 Fe3 S4 Fe4 -101.17(12) C7 Fe3 S4 Fe4 -18.5(4) S3 Fe3 S4 Fe4 52.14(3) S6 Fe3 S4 Fe4 152.54(3) S6 Ni1 S5 C23 -157.74(13) S8 Ni1 S5 C23 17.11(13) S7 Ni1 S5 C23 121.3(4) S6 Ni1 S5 Fe2 87.40(4) S8 Ni1 S5 Fe2 -97.75(4) S7 Ni1 S5 Fe2 6.4(4) C5 Fe2 S5 C23 -16.11(18) C3 Fe2 S5 C23 -110.16(17) S2 Fe2 S5 C23 159.25(12) S1 Fe2 S5 C23 73.44(12) Fe1 Fe2 S5 C23 120.04(12) C5 Fe2 S5 Ni1 92.21(14) C3 Fe2 S5 Ni1 -1.84(13) S2 Fe2 S5 Ni1 -92.43(4) S1 Fe2 S5 Ni1 -178.24(4) Fe1 Fe2 S5 Ni1 -131.64(4) S5 Ni1 S6 C17 -144.38(12) S8 Ni1 S6 C17 123.6(4) S7 Ni1 S6 C17 30.69(12) S5 Ni1 S6 Fe3 100.88(4) S8 Ni1 S6 Fe3 8.9(4) S7 Ni1 S6 Fe3 -84.05(4) C6 Fe3 S6 C17 -45.78(17) C7 Fe3 S6 C17 -135.81(16) S4 Fe3 S6 C17 47.03(12) S3 Fe3 S6 C17 133.94(12) Fe4 Fe3 S6 C17 90.02(13) C6 Fe3 S6 Ni1 60.67(13) C7 Fe3 S6 Ni1 -29.36(12) S4 Fe3 S6 Ni1 153.48(3) S3 Fe3 S6 Ni1 -119.61(4) Fe4 Fe3 S6 Ni1 -163.53(4) S6 Ni1 S7 C18 -12.91(13) S5 Ni1 S7 C18 68.0(4) S8 Ni1 S7 C18 172.23(13) S6 Ni1 S7 C19 -120.04(12) S5 Ni1 S7 C19 -39.2(5) S8 Ni1 S7 C19 65.10(12) S6 Ni1 S8 C22 97.6(4) S5 Ni1 S8 C22 5.75(13) S7 Ni1 S8 C22 -169.41(13) S6 Ni1 S8 C21 -156.7(4) S5 Ni1 S8 C21 111.45(12) S7 Ni1 S8 C21 -63.71(12) C4 Fe1 C1 O1 15(7) C2 Fe1 C1 O1 -78(7) S2 Fe1 C1 O1 103(7) S1 Fe1 C1 O1 -168(7) Fe2 Fe1 C1 O1 139(7) C4 Fe1 C2 O2 -3(13) C1 Fe1 C2 O2 97(13) S2 Fe1 C2 O2 -85(13) S1 Fe1 C2 O2 -154(13) Fe2 Fe1 C2 O2 -99(13) C5 Fe2 C3 O3 71(4) S2 Fe2 C3 O3 -87(4) S1 Fe2 C3 O3 -12(4) S5 Fe2 C3 O3 18E1(10) Fe1 Fe2 C3 O3 -32(4) C2 Fe1 C4 O4 -90(9) C1 Fe1 C4 O4 172(8) S2 Fe1 C4 O4 70(9) S1 Fe1 C4 O4 -2(9) Fe2 Fe1 C4 O4 14(9) C3 Fe2 C5 O5 -88(5) S2 Fe2 C5 O5 1(6) S1 Fe2 C5 O5 70(5) S5 Fe2 C5 O5 169(5) Fe1 Fe2 C5 O5 16(5) C7 Fe3 C6 O6 -60(4) S4 Fe3 C6 O6 102(4) S3 Fe3 C6 O6 23(4) S6 Fe3 C6 O6 -157(4) Fe4 Fe3 C6 O6 46(4) C6 Fe3 C7 O7 34(9) S4 Fe3 C7 O7 -49(9) S3 Fe3 C7 O7 -119(9) S6 Fe3 C7 O7 140(9) Fe4 Fe3 C7 O7 -65(9) C10 Fe4 C8 O8 18E1(10) C9 Fe4 C8 O8 75(8) S3 Fe4 C8 O8 -27(8) S4 Fe4 C8 O8 -94(8) Fe3 Fe4 C8 O8 -82(8) C10 Fe4 C9 O9 -122(17) C8 Fe4 C9 O9 -27(17) S3 Fe4 C9 O9 61(17) S4 Fe4 C9 O9 149(17) Fe3 Fe4 C9 O9 105(17) C8 Fe4 C10 O10 96(10) C9 Fe4 C10 O10 -165(10) S3 Fe4 C10 O10 8(10) S4 Fe4 C10 O10 -63(10) Fe3 Fe4 C10 O10 -8(10) Fe2 S1 C11 C12 66.6(3) Fe1 S1 C11 C12 -7.1(4) S1 C11 C12 C13 -63.0(4) C11 C12 C13 S2 63.8(4) Fe2 S2 C13 C12 -66.6(3) Fe1 S2 C13 C12 6.8(3) Fe4 S4 C14 C15 -58.3(4) Fe3 S4 C14 C15 14.7(4) S4 C14 C15 C16 49.9(6) C14 C15 C16 S3 -53.0(6) Fe4 S3 C16 C15 64.1(4) Fe3 S3 C16 C15 -8.9(4) Ni1 S6 C17 C18 -48.1(3) Fe3 S6 C17 C18 60.9(3) S6 C17 C18 S7 41.3(3) C19 S7 C18 C17 94.0(3) Ni1 S7 C18 C17 -13.7(3) C18 S7 C19 C20 179.8(2) Ni1 S7 C19 C20 -71.2(2) S7 C19 C20 C21 69.7(4) C19 C20 C21 S8 -68.6(4) C22 S8 C21 C20 177.2(2) Ni1 S8 C21 C20 68.8(2) C21 S8 C22 C23 -140.8(2) Ni1 S8 C22 C23 -33.2(2) S8 C22 C23 S5 51.1(3) Ni1 S5 C23 C22 -43.7(3) Fe2 S5 C23 C22 66.2(3) Cl1A C24A Cl2 C24 77.7(16) Cl1 C24 Cl2 C24A -74.2(14) _cod_database_fobs_code 2242385