data_Po5C_293K_Bodenmais _audit_creation_method SHELXL-97 _chemical_name_systematic ; Nonairondecasulfide ; _chemical_name_common '5C pyrrhotite' _chemical_melting_point ? _chemical_formula_moiety 'Fe9.02 S10' _chemical_formula_sum 'Fe9.02 S10' _chemical_formula_weight 824.52 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source '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' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21' _symmetry_space_group_name_Hall 'P 2yb' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 6.8984(13) _cell_length_b 28.695(5) _cell_length_c 6.8915(13) _cell_angle_alpha 90.00 _cell_angle_beta 119.956(2) _cell_angle_gamma 90.00 _cell_volume 1181.9(4) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 2625 _cell_measurement_theta_min 3.408 _cell_measurement_theta_max 26.417 _exptl_crystal_description irregular-fragment _exptl_crystal_colour dark-gray _exptl_crystal_size_max 0.1393 _exptl_crystal_size_mid 0.1031 _exptl_crystal_size_min 0.0630 _exptl_crystal_density_meas . _exptl_crystal_density_diffrn 4.634 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1579 _exptl_absorpt_coefficient_mu 12.456 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.310 _exptl_absorpt_correction_T_max 0.456 _exptl_absorpt_process_details 'SADABS (Bruker, 2001)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker (Siemens) P4' _diffrn_measurement_method '\f and \w scans' _diffrn_detector 'SMART 1000 CCD' _diffrn_detector_area_resol_mean 8.3 _diffrn_standards_number . _diffrn_standards_interval_count . _diffrn_standards_interval_time . _diffrn_standards_decay_% . _diffrn_reflns_number 6341 _diffrn_reflns_av_R_equivalents 0.0334 _diffrn_reflns_av_sigmaI/netI 0.0455 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 35 _diffrn_reflns_limit_l_min -8 _diffrn_reflns_limit_l_max 7 _diffrn_reflns_theta_min 2.84 _diffrn_reflns_theta_max 26.55 _diffrn_measured_fraction_theta_max 0.911 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.992 _reflns_number_total 3419 _reflns_number_gt 2471 _reflns_threshold_expression >2\s(I) _computing_data_collection 'SMART (Bruker, 2001)' _computing_cell_refinement 'SAINT (Bruker, 2001)' _computing_data_reduction SAINT _computing_structure_solution 'SHELXTL (Bruker, 2001)' _computing_structure_refinement ;SHELXTL and SHELXL-97 (Sheldrick, 2008) ; _computing_molecular_graphics ? _computing_publication_material SHELXL-97 _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0421P)^2^+1.0584P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.00021(7) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.43(5) _refine_ls_number_reflns 3419 _refine_ls_number_parameters 368 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0550 _refine_ls_R_factor_gt 0.0383 _refine_ls_wR_factor_ref 0.1138 _refine_ls_wR_factor_gt 0.1021 _refine_ls_goodness_of_fit_ref 1.146 _refine_ls_restrained_S_all 1.146 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.001 _refine_diff_density_max 0.770 _refine_diff_density_min -0.840 _refine_diff_density_rms 0.217 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Fe1 Fe 0.4673(4) 0.21543(10) 0.7474(6) 0.0157(5) Uani 1 1 d . . . Fe2 Fe -0.0013(12) -0.0902(2) 0.7299(13) 0.0138(14) Uani 0.468(6) 1 d P . . Fe3 Fe 0.5023(9) 0.11471(12) 0.7378(7) 0.0197(5) Uani 1 1 d . . . Fe4 Fe 0.0169(7) -0.08520(10) 0.2739(6) 0.0175(7) Uani 1 1 d . . . Fe5 Fe -0.0115(5) 0.01159(9) 0.7638(5) 0.0179(7) Uani 1 1 d . . . Fe6 Fe 0.5246(6) 0.31557(10) 0.7491(6) 0.0183(6) Uani 1 1 d . . . Fe7 Fe -0.0312(5) 0.01524(10) 0.2148(5) 0.0144(6) Uani 1 1 d . . . Fe8 Fe 0.9873(7) 0.31511(11) 0.7594(6) 0.0158(6) Uani 1 1 d . . . Fe9 Fe 0.0040(11) -0.18036(19) 0.7728(11) 0.0122(13) Uani 0.484(6) 1 d P . . Fe10 Fe -0.4724(5) 0.01479(10) 0.7775(5) 0.0152(6) Uani 1 1 d . . . Fe11 Fe 0.4774(6) -0.08521(9) 0.7286(6) 0.0160(6) Uani 1 1 d . . . Fe12 Fe 0.5061(5) 0.01973(12) 0.2355(6) 0.0146(8) Uani 0.914(6) 1 d P . . Fe13 Fe 0.0084(8) 0.11612(12) 0.2538(9) 0.0199(6) Uani 1 1 d . . . Fe14 Fe 0.4979(5) 0.21004(12) 0.2322(7) 0.0160(9) Uani 0.891(6) 1 d P . . Fe15 Fe 0.0139(4) 0.21795(10) 0.2767(6) 0.0151(6) Uani 1 1 d . . . Fe16 Fe 0.0278(4) 0.21488(9) 0.7464(6) 0.0133(5) Uani 1 1 d . . . Fe17 Fe 0.4978(6) -0.18681(10) 0.7408(8) 0.0178(7) Uani 1 1 d . . . Fe18 Fe -0.0092(8) 0.11418(11) 0.7426(6) 0.0176(5) Uani 1 1 d . . . Fe19 Fe 0.496(3) 0.1140(6) 0.249(2) 0.046(3) Uani 0.285(7) 1 d P . . Fe20 Fe -0.5050(6) -0.08340(10) 0.2558(7) 0.0178(7) Uani 1 1 d . . . S1 S 0.3321(5) -0.02985(13) 0.4157(5) 0.0080(7) Uani 1 1 d . . . S2 S 0.3328(5) -0.03387(13) 0.9166(6) 0.0079(8) Uani 1 1 d . . . S3 S -0.1617(5) 0.16582(13) 0.4170(5) 0.0089(8) Uani 1 1 d . . . S4 S 0.1646(5) -0.13731(15) 0.5816(6) 0.0088(8) Uani 1 1 d . . . S5 S -0.1710(5) -0.04002(13) 0.9160(6) 0.0086(8) Uani 1 1 d . . . S6 S -0.1700(5) -0.03363(14) 0.4149(6) 0.0086(8) Uani 1 1 d . . . S7 S 0.6695(5) 0.26188(14) 0.5847(5) 0.0103(8) Uani 1 1 d . . . S8 S 0.3329(6) 0.16174(14) 0.9116(6) 0.0104(8) Uani 1 1 d . . . S9 S 0.1624(6) 0.06589(14) 1.0805(6) 0.0099(8) Uani 1 1 d . . . S10 S 0.1650(6) 0.06309(16) 0.5804(5) 0.0095(8) Uani 1 1 d . . . S11 S 0.3347(5) 0.16598(15) 0.4160(6) 0.0098(8) Uani 1 1 d . . . S12 S 0.6694(6) 0.26559(14) 0.0843(5) 0.0088(7) Uani 1 1 d . . . S13 S 1.1690(5) 0.26462(14) 0.0851(5) 0.0079(7) Uani 1 1 d . . . S14 S -0.3377(5) -0.13384(14) 0.0818(6) 0.0095(8) Uani 1 1 d . . . S15 S 0.1697(5) 0.27155(12) 0.5864(5) 0.0072(8) Uani 1 1 d . . . S16 S 0.8358(5) 0.16902(14) 0.9161(5) 0.0074(7) Uani 1 1 d . . . S17 S 0.1650(5) -0.13208(15) 0.0833(6) 0.0101(8) Uani 1 1 d . . . S18 S -0.3416(5) -0.13414(13) 0.5782(6) 0.0084(8) Uani 1 1 d . . . S19 S 0.6670(6) 0.06920(15) 0.0799(6) 0.0107(8) Uani 1 1 d . . . S20 S 0.6652(6) 0.06460(15) 0.5811(5) 0.0089(8) Uani 1 1 d . . . 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 0.0165(10) 0.0101(12) 0.0224(10) 0.0008(9) 0.0112(9) 0.0001(10) Fe2 0.019(2) 0.008(2) 0.015(2) -0.0014(18) 0.0088(18) 0.0039(17) Fe3 0.0334(11) 0.0104(10) 0.0214(12) 0.0019(11) 0.0182(10) 0.0055(8) Fe4 0.0284(13) 0.0094(13) 0.0184(13) 0.0021(10) 0.0144(11) 0.0024(9) Fe5 0.0219(12) 0.0114(15) 0.0178(13) -0.0003(11) 0.0079(10) -0.0002(11) Fe6 0.0195(12) 0.0144(13) 0.0197(11) -0.0019(9) 0.0088(10) -0.0022(9) Fe7 0.0178(12) 0.0099(13) 0.0149(12) 0.0003(10) 0.0078(8) 0.0002(10) Fe8 0.0267(13) 0.0083(12) 0.0150(11) 0.0008(10) 0.0123(10) 0.0004(9) Fe9 0.016(2) 0.009(3) 0.012(2) -0.0013(18) 0.0076(18) -0.0026(17) Fe10 0.0168(12) 0.0099(13) 0.0176(12) 0.0004(10) 0.0077(9) 0.0013(10) Fe11 0.0181(12) 0.0060(12) 0.0257(13) -0.0010(10) 0.0123(10) -0.0005(9) Fe12 0.0120(13) 0.0143(16) 0.0172(14) 0.0005(12) 0.0072(10) -0.0001(11) Fe13 0.0193(10) 0.0142(12) 0.0315(12) 0.0006(11) 0.0167(9) -0.0008(9) Fe14 0.0162(13) 0.0123(17) 0.0217(16) 0.0001(11) 0.0113(11) 0.0013(11) Fe15 0.0134(9) 0.0149(13) 0.0163(12) -0.0028(10) 0.0069(8) -0.0032(10) Fe16 0.0156(10) 0.0065(12) 0.0160(10) -0.0013(9) 0.0065(9) -0.0008(10) Fe17 0.0215(13) 0.0075(12) 0.0277(13) 0.0052(11) 0.0148(11) 0.0033(10) Fe18 0.0186(10) 0.0087(11) 0.0167(10) 0.0045(10) 0.0022(8) -0.0009(8) Fe19 0.031(4) 0.066(7) 0.040(5) 0.013(5) 0.018(4) 0.008(4) Fe20 0.0168(12) 0.0136(16) 0.0186(13) -0.0022(11) 0.0056(10) -0.0006(11) S1 0.0079(13) 0.0078(18) 0.0086(16) -0.0012(12) 0.0042(12) -0.0032(12) S2 0.0088(14) 0.0088(19) 0.0054(17) 0.0010(11) 0.0028(13) 0.0003(12) S3 0.0063(14) 0.012(2) 0.0052(14) 0.0025(12) 0.0006(12) -0.0020(11) S4 0.0084(14) 0.0062(17) 0.0104(17) -0.0014(12) 0.0036(13) -0.0011(13) S5 0.0096(15) 0.008(2) 0.0102(18) 0.0001(12) 0.0065(14) -0.0004(11) S6 0.0076(14) 0.010(2) 0.0104(17) 0.0012(12) 0.0059(13) 0.0012(12) S7 0.0085(14) 0.015(2) 0.0075(14) 0.0018(13) 0.0042(12) 0.0001(14) S8 0.0086(15) 0.011(2) 0.0115(15) -0.0007(12) 0.0047(13) -0.0017(11) S9 0.0080(16) 0.0113(18) 0.0108(17) -0.0002(12) 0.0051(14) 0.0030(11) S10 0.0061(16) 0.018(2) 0.0038(15) 0.0018(12) 0.0019(13) 0.0036(12) S11 0.0085(15) 0.015(2) 0.0070(15) 0.0013(12) 0.0043(13) 0.0016(12) S12 0.0092(14) 0.0084(18) 0.0103(14) -0.0011(13) 0.0061(12) 0.0002(12) S13 0.0066(13) 0.0093(19) 0.0066(13) 0.0007(13) 0.0024(11) -0.0008(13) S14 0.0098(14) 0.0079(18) 0.0102(16) 0.0014(11) 0.0045(12) 0.0041(12) S15 0.0065(13) 0.008(2) 0.0064(13) 0.0005(11) 0.0028(11) 0.0007(10) S16 0.0059(13) 0.0091(19) 0.0080(14) -0.0031(11) 0.0042(11) -0.0036(11) S17 0.0099(14) 0.014(2) 0.0096(16) 0.0014(12) 0.0076(13) 0.0027(13) S18 0.0075(14) 0.0122(19) 0.0071(16) 0.0009(11) 0.0049(12) 0.0033(12) S19 0.0070(16) 0.016(2) 0.0076(17) -0.0016(12) 0.0027(13) -0.0007(11) S20 0.0073(16) 0.0116(18) 0.0044(15) 0.0006(12) 0.0004(12) 0.0011(11) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 S8 2.358(4) . ? Fe1 S15 2.401(4) . ? Fe1 S11 2.445(5) . ? Fe1 S12 2.485(5) 1_556 ? Fe1 S7 2.557(5) . ? Fe1 S16 2.576(4) . ? Fe1 Fe6 2.900(4) . ? Fe1 Fe3 2.904(5) . ? Fe2 S4 2.313(7) . ? Fe2 S18 2.397(7) . ? Fe2 S17 2.430(8) 1_556 ? Fe2 S6 2.486(8) . ? Fe2 S5 2.567(7) . ? Fe2 S2 2.572(8) . ? Fe2 Fe9 2.603(8) . ? Fe2 Fe5 2.933(6) . ? Fe3 S20 2.389(5) . ? Fe3 S11 2.420(5) . ? Fe3 S19 2.424(5) 1_556 ? Fe3 S8 2.454(5) . ? Fe3 S10 2.503(5) . ? Fe3 S16 2.531(5) . ? Fe3 Fe10 2.877(5) 1_655 ? Fe4 S4 2.369(5) . ? Fe4 S17 2.433(5) . ? Fe4 S6 2.459(5) . ? Fe4 S1 2.466(5) . ? Fe4 S5 2.500(5) 1_554 ? Fe4 S14 2.540(5) . ? Fe4 Fe8 2.869(4) 2_646 ? Fe4 Fe7 2.907(4) . ? Fe5 S5 2.379(4) . ? Fe5 S2 2.440(4) . ? Fe5 S9 2.453(5) . ? Fe5 S6 2.457(5) . ? Fe5 S20 2.463(4) 1_455 ? Fe5 S10 2.608(5) . ? Fe5 Fe18 2.948(4) . ? Fe6 S17 2.388(4) 2_656 ? Fe6 S7 2.405(5) . ? Fe6 S18 2.433(5) 2_556 ? Fe6 S12 2.467(5) 1_556 ? Fe6 S15 2.471(5) . ? Fe6 S14 2.574(5) 2_556 ? Fe6 Fe20 2.902(4) 2_556 ? Fe7 S19 2.379(5) 1_455 ? Fe7 S5 2.388(4) 1_554 ? Fe7 S9 2.447(5) 1_554 ? Fe7 S6 2.470(4) . ? Fe7 S1 2.531(4) . ? Fe7 S10 2.581(5) . ? Fe7 Fe13 2.907(5) . ? Fe8 S17 2.390(5) 2_656 ? Fe8 S13 2.429(5) 1_556 ? Fe8 S7 2.440(5) . ? Fe8 S4 2.454(5) 2_656 ? Fe8 S15 2.463(5) 1_655 ? Fe8 S14 2.558(4) 2_656 ? Fe8 Fe4 2.869(4) 2_656 ? Fe8 Fe16 2.895(4) 1_655 ? Fe9 S17 2.315(7) 1_556 ? Fe9 S4 2.439(7) . ? Fe9 S13 2.458(7) 2_646 ? Fe9 S18 2.459(7) . ? Fe9 S12 2.497(7) 2_646 ? Fe9 S15 2.550(7) 2_546 ? Fe9 Fe15 2.933(6) 2_546 ? Fe10 S19 2.388(5) 1_456 ? Fe10 S5 2.393(4) . ? Fe10 S2 2.442(5) 1_455 ? Fe10 S20 2.462(5) 1_455 ? Fe10 S1 2.514(5) 1_455 ? Fe10 S10 2.575(4) 1_455 ? Fe10 Fe3 2.877(5) 1_455 ? Fe10 Fe11 2.890(4) 1_455 ? Fe11 S4 2.395(4) . ? Fe11 S18 2.428(5) 1_655 ? Fe11 S1 2.453(5) . ? Fe11 S5 2.471(5) 1_655 ? Fe11 S2 2.477(5) . ? Fe11 S14 2.530(5) 1_656 ? Fe11 Fe10 2.890(4) 1_655 ? Fe11 Fe17 2.918(4) . ? Fe12 S19 2.364(5) . ? Fe12 S20 2.434(5) . ? Fe12 S9 2.447(5) 1_554 ? Fe12 S2 2.450(5) 1_554 ? Fe12 S6 2.471(5) 1_655 ? Fe12 S1 2.549(5) . ? Fe12 Fe19 2.71(2) . ? Fe12 Fe20 2.965(4) 1_655 ? Fe13 S11 2.419(5) . ? Fe13 S9 2.429(5) 1_554 ? Fe13 S19 2.444(5) 1_455 ? Fe13 S3 2.448(5) . ? Fe13 S10 2.474(6) . ? Fe13 S16 2.524(5) 1_454 ? Fe13 Fe15 2.925(4) . ? Fe14 S8 2.363(5) 1_554 ? Fe14 S3 2.400(4) 1_655 ? Fe14 S11 2.428(5) . ? Fe14 S12 2.486(5) . ? Fe14 S13 2.517(5) 1_455 ? Fe14 S7 2.578(5) . ? Fe14 Fe19 2.76(2) . ? Fe14 Fe17 2.965(4) 2_656 ? Fe15 S15 2.405(4) . ? Fe15 S3 2.410(4) . ? Fe15 S11 2.433(4) . ? Fe15 S13 2.468(4) 1_455 ? Fe15 S12 2.476(4) 1_455 ? Fe15 S16 2.570(4) 1_454 ? Fe15 Fe9 2.933(6) 2_556 ? Fe16 S8 2.379(4) . ? Fe16 S3 2.425(4) . ? Fe16 S15 2.428(4) . ? Fe16 S13 2.483(4) 1_456 ? Fe16 S16 2.530(4) 1_455 ? Fe16 S7 2.534(4) 1_455 ? Fe16 Fe8 2.895(4) 1_455 ? Fe16 Fe18 2.900(4) . ? Fe17 S13 2.431(5) 2_746 ? Fe17 S7 2.438(5) 2_646 ? Fe17 S4 2.447(5) . ? Fe17 S18 2.450(5) 1_655 ? Fe17 S12 2.457(5) 2_646 ? Fe17 S14 2.542(5) 1_656 ? Fe17 Fe14 2.965(4) 2_646 ? Fe18 S20 2.411(5) 1_455 ? Fe18 S3 2.446(5) . ? Fe18 S9 2.448(5) . ? Fe18 S8 2.458(5) . ? Fe18 S10 2.487(5) . ? Fe18 S16 2.515(5) 1_455 ? Fe19 S19 2.406(16) . ? Fe19 S9 2.422(17) 1_554 ? Fe19 S20 2.436(16) . ? Fe19 S8 2.438(16) 1_554 ? Fe19 S11 2.461(16) . ? Fe19 S3 2.533(17) 1_655 ? Fe20 S18 2.414(5) . ? Fe20 S17 2.417(5) 1_455 ? Fe20 S6 2.460(5) . ? Fe20 S1 2.464(5) 1_455 ? Fe20 S2 2.475(5) 1_454 ? Fe20 S14 2.499(5) . ? Fe20 Fe6 2.902(4) 2_546 ? Fe20 Fe12 2.965(4) 1_455 ? S1 Fe20 2.464(5) 1_655 ? S1 Fe10 2.514(5) 1_655 ? S2 Fe10 2.442(5) 1_655 ? S2 Fe12 2.449(5) 1_556 ? S2 Fe20 2.475(5) 1_656 ? S3 Fe14 2.400(4) 1_455 ? S3 Fe19 2.533(17) 1_455 ? S4 Fe8 2.454(5) 2_646 ? S5 Fe7 2.388(4) 1_556 ? S5 Fe11 2.470(5) 1_455 ? S5 Fe4 2.500(5) 1_556 ? S6 Fe12 2.471(5) 1_455 ? S7 Fe17 2.438(5) 2_656 ? S7 Fe16 2.534(4) 1_655 ? S8 Fe14 2.363(5) 1_556 ? S8 Fe19 2.438(16) 1_556 ? S9 Fe19 2.422(18) 1_556 ? S9 Fe13 2.429(5) 1_556 ? S9 Fe7 2.447(5) 1_556 ? S9 Fe12 2.447(5) 1_556 ? S10 Fe10 2.575(4) 1_655 ? S12 Fe17 2.457(5) 2_656 ? S12 Fe6 2.467(5) 1_554 ? S12 Fe15 2.476(4) 1_655 ? S12 Fe1 2.485(5) 1_554 ? S12 Fe9 2.498(7) 2_656 ? S13 Fe8 2.429(5) 1_554 ? S13 Fe17 2.432(5) 2_756 ? S13 Fe9 2.458(7) 2_656 ? S13 Fe15 2.468(4) 1_655 ? S13 Fe16 2.483(4) 1_654 ? S13 Fe14 2.517(5) 1_655 ? S14 Fe11 2.530(5) 1_454 ? S14 Fe17 2.542(5) 1_454 ? S14 Fe8 2.558(4) 2_646 ? S14 Fe6 2.575(5) 2_546 ? S15 Fe8 2.463(5) 1_455 ? S15 Fe9 2.550(7) 2_556 ? S16 Fe18 2.515(5) 1_655 ? S16 Fe13 2.524(5) 1_656 ? S16 Fe16 2.530(4) 1_655 ? S16 Fe15 2.570(4) 1_656 ? S17 Fe9 2.315(7) 1_554 ? S17 Fe6 2.389(4) 2_646 ? S17 Fe8 2.390(5) 2_646 ? S17 Fe20 2.417(5) 1_655 ? S17 Fe2 2.430(8) 1_554 ? S18 Fe11 2.428(5) 1_455 ? S18 Fe6 2.433(5) 2_546 ? S18 Fe17 2.450(5) 1_455 ? S19 Fe7 2.379(5) 1_655 ? S19 Fe10 2.388(5) 1_654 ? S19 Fe3 2.424(5) 1_554 ? S19 Fe13 2.444(5) 1_655 ? S20 Fe18 2.411(5) 1_655 ? S20 Fe10 2.462(5) 1_655 ? S20 Fe5 2.464(4) 1_655 ? 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 S8 Fe1 S15 102.10(16) . . ? S8 Fe1 S11 90.90(17) . . ? S15 Fe1 S11 97.05(18) . . ? S8 Fe1 S12 95.82(18) . 1_556 ? S15 Fe1 S12 89.69(15) . 1_556 ? S11 Fe1 S12 169.29(14) . 1_556 ? S8 Fe1 S7 169.12(18) . . ? S15 Fe1 S7 88.59(16) . . ? S11 Fe1 S7 85.68(17) . . ? S12 Fe1 S7 86.18(15) 1_556 . ? S8 Fe1 S16 88.94(15) . . ? S15 Fe1 S16 168.17(18) . . ? S11 Fe1 S16 86.92(15) . . ? S12 Fe1 S16 84.89(15) 1_556 . ? S7 Fe1 S16 80.57(12) . . ? S8 Fe1 Fe6 136.96(18) . . ? S15 Fe1 Fe6 54.59(12) . . ? S11 Fe1 Fe6 124.4(2) . . ? S12 Fe1 Fe6 53.88(12) 1_556 . ? S7 Fe1 Fe6 51.84(11) . . ? S16 Fe1 Fe6 114.12(13) . . ? S8 Fe1 Fe3 54.40(12) . . ? S15 Fe1 Fe3 135.9(2) . . ? S11 Fe1 Fe3 52.97(13) . . ? S12 Fe1 Fe3 125.7(2) 1_556 . ? S7 Fe1 Fe3 116.04(17) . . ? S16 Fe1 Fe3 54.63(13) . . ? Fe6 Fe1 Fe3 166.82(13) . . ? S4 Fe2 S18 95.3(3) . . ? S4 Fe2 S17 93.6(3) . 1_556 ? S18 Fe2 S17 92.6(3) . 1_556 ? S4 Fe2 S6 96.6(3) . . ? S18 Fe2 S6 91.9(3) . . ? S17 Fe2 S6 168.4(3) 1_556 . ? S4 Fe2 S5 176.8(4) . . ? S18 Fe2 S5 85.5(3) . . ? S17 Fe2 S5 83.2(3) 1_556 . ? S6 Fe2 S5 86.5(2) . . ? S4 Fe2 S2 94.1(3) . . ? S18 Fe2 S2 170.6(3) . . ? S17 Fe2 S2 87.3(3) 1_556 . ? S6 Fe2 S2 86.5(2) . . ? S5 Fe2 S2 85.2(2) . . ? S4 Fe2 Fe9 59.1(2) . . ? S18 Fe2 Fe9 58.8(2) . . ? S17 Fe2 Fe9 54.65(19) 1_556 . ? S6 Fe2 Fe9 136.2(3) . . ? S5 Fe2 Fe9 119.0(3) . . ? S2 Fe2 Fe9 127.6(4) . . ? S4 Fe2 Fe5 130.8(4) . . ? S18 Fe2 Fe5 120.1(3) . . ? S17 Fe2 Fe5 115.5(3) 1_556 . ? S6 Fe2 Fe5 53.14(15) . . ? S5 Fe2 Fe5 50.72(15) . . ? S2 Fe2 Fe5 52.11(14) . . ? Fe9 Fe2 Fe5 168.6(3) . . ? S20 Fe3 S11 93.95(17) . . ? S20 Fe3 S19 91.01(19) . 1_556 ? S11 Fe3 S19 174.7(2) . 1_556 ? S20 Fe3 S8 176.3(2) . . ? S11 Fe3 S8 89.25(19) . . ? S19 Fe3 S8 85.86(17) 1_556 . ? S20 Fe3 S10 89.61(18) . . ? S11 Fe3 S10 92.7(2) . . ? S19 Fe3 S10 89.18(17) 1_556 . ? S8 Fe3 S10 88.3(2) . . ? S20 Fe3 S16 94.1(2) . . ? S11 Fe3 S16 88.46(17) . . ? S19 Fe3 S16 89.3(2) 1_556 . ? S8 Fe3 S16 87.89(16) . . ? S10 Fe3 S16 176.0(2) . . ? S20 Fe3 Fe10 54.79(14) . 1_655 ? S11 Fe3 Fe10 132.2(2) . 1_655 ? S19 Fe3 Fe10 52.71(13) 1_556 1_655 ? S8 Fe3 Fe10 121.5(2) . 1_655 ? S10 Fe3 Fe10 56.68(13) . 1_655 ? S16 Fe3 Fe10 124.8(3) . 1_655 ? S20 Fe3 Fe1 132.3(2) . . ? S11 Fe3 Fe1 53.76(13) . . ? S19 Fe3 Fe1 121.2(2) 1_556 . ? S8 Fe3 Fe1 51.40(12) . . ? S10 Fe3 Fe1 121.9(3) . . ? S16 Fe3 Fe1 56.07(12) . . ? Fe10 Fe3 Fe1 172.51(19) 1_655 . ? S4 Fe4 S17 91.45(18) . . ? S4 Fe4 S6 95.87(18) . . ? S17 Fe4 S6 172.1(2) . . ? S4 Fe4 S1 98.73(19) . . ? S17 Fe4 S1 92.6(2) . . ? S6 Fe4 S1 89.33(16) . . ? S4 Fe4 S5 171.7(2) . 1_554 ? S17 Fe4 S5 84.54(17) . 1_554 ? S6 Fe4 S5 87.80(17) . 1_554 ? S1 Fe4 S5 88.69(17) . 1_554 ? S4 Fe4 S14 89.51(16) . . ? S17 Fe4 S14 88.27(16) . . ? S6 Fe4 S14 88.74(19) . . ? S1 Fe4 S14 171.7(2) . . ? S5 Fe4 S14 83.15(17) 1_554 . ? S4 Fe4 Fe8 54.89(13) . 2_646 ? S17 Fe4 Fe8 52.82(12) . 2_646 ? S6 Fe4 Fe8 130.2(2) . 2_646 ? S1 Fe4 Fe8 130.2(2) . 2_646 ? S5 Fe4 Fe8 117.30(17) 1_554 2_646 ? S14 Fe4 Fe8 56.07(13) . 2_646 ? S4 Fe4 Fe7 136.00(19) . . ? S17 Fe4 Fe7 121.5(2) . . ? S6 Fe4 Fe7 54.05(12) . . ? S1 Fe4 Fe7 55.49(12) . . ? S5 Fe4 Fe7 51.75(11) 1_554 . ? S14 Fe4 Fe7 117.32(19) . . ? Fe8 Fe4 Fe7 169.02(16) 2_646 . ? S5 Fe5 S2 92.39(16) . . ? S5 Fe5 S9 97.5(2) . . ? S2 Fe5 S9 90.99(15) . . ? S5 Fe5 S6 91.44(16) . . ? S2 Fe5 S6 90.11(17) . . ? S9 Fe5 S6 170.9(2) . . ? S5 Fe5 S20 96.30(19) . 1_455 ? S2 Fe5 S20 171.3(2) . 1_455 ? S9 Fe5 S20 88.76(16) . 1_455 ? S6 Fe5 S20 88.79(14) . 1_455 ? S5 Fe5 S10 175.9(2) . . ? S2 Fe5 S10 85.58(19) . . ? S9 Fe5 S10 86.11(15) . . ? S6 Fe5 S10 84.97(18) . . ? S20 Fe5 S10 85.70(15) 1_455 . ? S5 Fe5 Fe2 56.64(17) . . ? S2 Fe5 Fe2 56.30(17) . . ? S9 Fe5 Fe2 133.05(18) . . ? S6 Fe5 Fe2 54.05(17) . . ? S20 Fe5 Fe2 128.73(18) 1_455 . ? S10 Fe5 Fe2 119.3(3) . . ? S5 Fe5 Fe18 131.2(2) . . ? S2 Fe5 Fe18 121.8(2) . . ? S9 Fe5 Fe18 52.94(12) . . ? S6 Fe5 Fe18 119.33(19) . . ? S20 Fe5 Fe18 51.98(13) 1_455 . ? S10 Fe5 Fe18 52.75(12) . . ? Fe2 Fe5 Fe18 171.6(3) . . ? S17 Fe6 S7 98.5(2) 2_656 . ? S17 Fe6 S18 90.00(16) 2_656 2_556 ? S7 Fe6 S18 95.08(18) . 2_556 ? S17 Fe6 S12 93.83(19) 2_656 1_556 ? S7 Fe6 S12 89.98(16) . 1_556 ? S18 Fe6 S12 173.1(2) 2_556 1_556 ? S17 Fe6 S15 170.7(2) 2_656 . ? S7 Fe6 S15 90.54(17) . . ? S18 Fe6 S15 86.82(18) 2_556 . ? S12 Fe6 S15 88.50(16) 1_556 . ? S17 Fe6 S14 87.54(15) 2_656 2_556 ? S7 Fe6 S14 173.7(2) . 2_556 ? S18 Fe6 S14 86.55(15) 2_556 2_556 ? S12 Fe6 S14 87.94(18) 1_556 2_556 ? S15 Fe6 S14 83.51(18) . 2_556 ? S17 Fe6 Fe1 135.5(2) 2_656 . ? S7 Fe6 Fe1 56.72(12) . . ? S18 Fe6 Fe1 125.3(2) 2_556 . ? S12 Fe6 Fe1 54.44(12) 1_556 . ? S15 Fe6 Fe1 52.37(10) . . ? S14 Fe6 Fe1 117.55(17) 2_556 . ? S17 Fe6 Fe20 53.31(12) 2_656 2_556 ? S7 Fe6 Fe20 131.5(2) . 2_556 ? S18 Fe6 Fe20 52.91(12) 2_556 2_556 ? S12 Fe6 Fe20 125.90(19) 1_556 2_556 ? S15 Fe6 Fe20 118.4(2) . 2_556 ? S14 Fe6 Fe20 53.91(13) 2_556 2_556 ? Fe1 Fe6 Fe20 169.9(2) . 2_556 ? S19 Fe7 S5 101.39(15) 1_455 1_554 ? S19 Fe7 S9 90.12(17) 1_455 1_554 ? S5 Fe7 S9 97.48(18) 1_554 1_554 ? S19 Fe7 S6 94.60(19) 1_455 . ? S5 Fe7 S6 90.12(16) 1_554 . ? S9 Fe7 S6 170.10(15) 1_554 . ? S19 Fe7 S1 168.63(18) 1_455 . ? S5 Fe7 S1 89.74(17) 1_554 . ? S9 Fe7 S1 86.10(17) 1_554 . ? S6 Fe7 S1 87.61(15) . . ? S19 Fe7 S10 88.01(16) 1_455 . ? S5 Fe7 S10 169.85(19) 1_554 . ? S9 Fe7 S10 86.20(15) 1_554 . ? S6 Fe7 S10 85.28(17) . . ? S1 Fe7 S10 81.05(13) . . ? S19 Fe7 Fe4 135.76(19) 1_455 . ? S5 Fe7 Fe4 55.32(12) 1_554 . ? S9 Fe7 Fe4 126.6(2) 1_554 . ? S6 Fe7 Fe4 53.69(12) . . ? S1 Fe7 Fe4 53.40(12) . . ? S10 Fe7 Fe4 115.04(15) . . ? S19 Fe7 Fe13 53.97(14) 1_455 . ? S5 Fe7 Fe13 136.0(2) 1_554 . ? S9 Fe7 Fe13 53.11(12) 1_554 . ? S6 Fe7 Fe13 123.9(2) . . ? S1 Fe7 Fe13 115.89(18) . . ? S10 Fe7 Fe13 53.18(13) . . ? Fe4 Fe7 Fe13 167.27(14) . . ? S17 Fe8 S13 95.73(19) 2_656 1_556 ? S17 Fe8 S7 97.5(2) 2_656 . ? S13 Fe8 S7 90.25(16) 1_556 . ? S17 Fe8 S4 90.42(18) 2_656 2_656 ? S13 Fe8 S4 173.3(2) 1_556 2_656 ? S7 Fe8 S4 91.5(2) . 2_656 ? S17 Fe8 S15 171.1(2) 2_656 1_655 ? S13 Fe8 S15 89.55(16) 1_556 1_655 ? S7 Fe8 S15 89.65(17) . 1_655 ? S4 Fe8 S15 84.03(16) 2_656 1_655 ? S17 Fe8 S14 88.77(16) 2_656 2_656 ? S13 Fe8 S14 90.29(19) 1_556 2_656 ? S7 Fe8 S14 173.6(2) . 2_656 ? S4 Fe8 S14 87.22(16) 2_656 2_656 ? S15 Fe8 S14 84.01(17) 1_655 2_656 ? S17 Fe8 Fe4 54.19(13) 2_656 2_656 ? S13 Fe8 Fe4 130.4(2) 1_556 2_656 ? S7 Fe8 Fe4 127.9(3) . 2_656 ? S4 Fe8 Fe4 52.15(12) 2_656 2_656 ? S15 Fe8 Fe4 117.04(17) 1_655 2_656 ? S14 Fe8 Fe4 55.45(13) 2_656 2_656 ? S17 Fe8 Fe16 135.63(18) 2_656 1_655 ? S13 Fe8 Fe16 54.74(13) 1_556 1_655 ? S7 Fe8 Fe16 55.93(12) . 1_655 ? S4 Fe8 Fe16 121.6(2) 2_656 1_655 ? S15 Fe8 Fe16 53.15(10) 1_655 1_655 ? S14 Fe8 Fe16 119.79(19) 2_656 1_655 ? Fe4 Fe8 Fe16 170.17(16) 2_656 1_655 ? S17 Fe9 S4 93.4(2) 1_556 . ? S17 Fe9 S13 96.9(3) 1_556 2_646 ? S4 Fe9 S13 169.2(3) . 2_646 ? S17 Fe9 S18 93.9(2) 1_556 . ? S4 Fe9 S18 90.6(2) . . ? S13 Fe9 S18 91.9(3) 2_646 . ? S17 Fe9 S12 94.9(3) 1_556 2_646 ? S4 Fe9 S12 87.9(3) . 2_646 ? S13 Fe9 S12 88.0(2) 2_646 2_646 ? S18 Fe9 S12 171.1(3) . 2_646 ? S17 Fe9 S15 175.6(3) 1_556 2_546 ? S4 Fe9 S15 82.5(2) . 2_546 ? S13 Fe9 S15 87.3(2) 2_646 2_546 ? S18 Fe9 S15 84.5(2) . 2_546 ? S12 Fe9 S15 86.6(2) 2_646 2_546 ? S17 Fe9 Fe2 58.9(2) 1_556 . ? S4 Fe9 Fe2 54.5(2) . . ? S13 Fe9 Fe2 134.6(3) 2_646 . ? S18 Fe9 Fe2 56.4(2) . . ? S12 Fe9 Fe2 128.4(4) 2_646 . ? S15 Fe9 Fe2 117.0(3) 2_546 . ? S17 Fe9 Fe15 132.5(3) 1_556 2_546 ? S4 Fe9 Fe15 116.4(3) . 2_546 ? S13 Fe9 Fe15 53.60(13) 2_646 2_546 ? S18 Fe9 Fe15 120.0(3) . 2_546 ? S12 Fe9 Fe15 53.51(14) 2_646 2_546 ? S15 Fe9 Fe15 51.45(14) 2_546 2_546 ? Fe2 Fe9 Fe15 168.1(3) . 2_546 ? S19 Fe10 S5 100.99(16) 1_456 . ? S19 Fe10 S2 95.3(2) 1_456 1_455 ? S5 Fe10 S2 90.37(16) . 1_455 ? S19 Fe10 S20 90.14(17) 1_456 1_455 ? S5 Fe10 S20 96.0(2) . 1_455 ? S2 Fe10 S20 170.73(15) 1_455 1_455 ? S19 Fe10 S1 168.96(19) 1_456 1_455 ? S5 Fe10 S1 89.41(17) . 1_455 ? S2 Fe10 S1 88.29(15) 1_455 1_455 ? S20 Fe10 S1 85.04(19) 1_455 1_455 ? S19 Fe10 S10 88.30(16) 1_456 1_455 ? S5 Fe10 S10 170.4(2) . 1_455 ? S2 Fe10 S10 86.26(18) 1_455 1_455 ? S20 Fe10 S10 86.39(16) 1_455 1_455 ? S1 Fe10 S10 81.50(13) 1_455 1_455 ? S19 Fe10 Fe3 53.87(13) 1_456 1_455 ? S5 Fe10 Fe3 133.8(2) . 1_455 ? S2 Fe10 Fe3 126.0(2) 1_455 1_455 ? S20 Fe10 Fe3 52.47(12) 1_455 1_455 ? S1 Fe10 Fe3 115.88(19) 1_455 1_455 ? S10 Fe10 Fe3 54.31(13) 1_455 1_455 ? S19 Fe10 Fe11 136.36(19) 1_456 1_455 ? S5 Fe10 Fe11 54.80(13) . 1_455 ? S2 Fe10 Fe11 54.59(12) 1_455 1_455 ? S20 Fe10 Fe11 124.7(2) 1_455 1_455 ? S1 Fe10 Fe11 53.45(12) 1_455 1_455 ? S10 Fe10 Fe11 116.39(15) 1_455 1_455 ? Fe3 Fe10 Fe11 168.62(14) 1_455 1_455 ? S4 Fe11 S18 90.29(16) . 1_655 ? S4 Fe11 S1 98.40(19) . . ? S18 Fe11 S1 94.06(18) 1_655 . ? S4 Fe11 S5 172.2(2) . 1_655 ? S18 Fe11 S5 86.95(17) 1_655 1_655 ? S1 Fe11 S5 89.05(16) . 1_655 ? S4 Fe11 S2 94.56(18) . . ? S18 Fe11 S2 173.91(19) 1_655 . ? S1 Fe11 S2 88.87(15) . . ? S5 Fe11 S2 87.76(15) 1_655 . ? S4 Fe11 S14 88.71(16) . 1_656 ? S18 Fe11 S14 88.40(15) 1_655 1_656 ? S1 Fe11 S14 172.5(2) . 1_656 ? S5 Fe11 S14 83.95(17) 1_655 1_656 ? S2 Fe11 S14 88.04(18) . 1_656 ? S4 Fe11 Fe10 134.40(18) . 1_655 ? S18 Fe11 Fe10 124.5(2) 1_655 1_655 ? S1 Fe11 Fe10 55.41(12) . 1_655 ? S5 Fe11 Fe10 52.31(11) 1_655 1_655 ? S2 Fe11 Fe10 53.46(12) . 1_655 ? S14 Fe11 Fe10 117.51(17) 1_656 1_655 ? S4 Fe11 Fe17 53.75(12) . . ? S18 Fe11 Fe17 53.61(12) 1_655 . ? S1 Fe11 Fe17 131.7(2) . . ? S5 Fe11 Fe17 119.2(2) 1_655 . ? S2 Fe11 Fe17 127.26(19) . . ? S14 Fe11 Fe17 55.06(12) 1_656 . ? Fe10 Fe11 Fe17 170.91(18) 1_655 . ? S19 Fe12 S20 92.39(18) . . ? S19 Fe12 S9 92.82(18) . 1_554 ? S20 Fe12 S9 90.34(18) . 1_554 ? S19 Fe12 S2 95.7(2) . 1_554 ? S20 Fe12 S2 171.7(2) . 1_554 ? S9 Fe12 S2 90.90(15) 1_554 1_554 ? S19 Fe12 S6 94.99(19) . 1_655 ? S20 Fe12 S6 89.14(15) . 1_655 ? S9 Fe12 S6 172.2(2) 1_554 1_655 ? S2 Fe12 S6 88.52(18) 1_554 1_655 ? S19 Fe12 S1 176.9(3) . . ? S20 Fe12 S1 84.87(19) . . ? S9 Fe12 S1 85.72(18) 1_554 . ? S2 Fe12 S1 87.07(15) 1_554 . ? S6 Fe12 S1 86.48(16) 1_655 . ? S19 Fe12 Fe19 56.1(3) . . ? S20 Fe12 Fe19 56.3(3) . . ? S9 Fe12 Fe19 55.8(4) 1_554 . ? S2 Fe12 Fe19 130.4(4) 1_554 . ? S6 Fe12 Fe19 129.4(4) 1_655 . ? S1 Fe12 Fe19 120.9(4) . . ? S19 Fe12 Fe20 130.5(2) . 1_655 ? S20 Fe12 Fe20 119.43(17) . 1_655 ? S9 Fe12 Fe20 121.23(17) 1_554 1_655 ? S2 Fe12 Fe20 53.36(13) 1_554 1_655 ? S6 Fe12 Fe20 52.86(12) 1_655 1_655 ? S1 Fe12 Fe20 52.43(13) . 1_655 ? Fe19 Fe12 Fe20 173.3(4) . 1_655 ? S11 Fe13 S9 92.50(19) . 1_554 ? S11 Fe13 S19 177.1(3) . 1_455 ? S9 Fe13 S19 89.03(19) 1_554 1_455 ? S11 Fe13 S3 89.54(17) . . ? S9 Fe13 S3 177.7(3) 1_554 . ? S19 Fe13 S3 88.90(19) 1_455 . ? S11 Fe13 S10 93.5(3) . . ? S9 Fe13 S10 89.01(18) 1_554 . ? S19 Fe13 S10 89.06(17) 1_455 . ? S3 Fe13 S10 91.8(2) . . ? S11 Fe13 S16 88.41(16) . 1_454 ? S9 Fe13 S16 91.4(2) 1_554 1_454 ? S19 Fe13 S16 89.1(2) 1_455 1_454 ? S3 Fe13 S16 87.68(17) . 1_454 ? S10 Fe13 S16 178.1(2) . 1_454 ? S11 Fe13 Fe7 130.9(2) . . ? S9 Fe13 Fe7 53.68(13) 1_554 . ? S19 Fe13 Fe7 51.92(12) 1_455 . ? S3 Fe13 Fe7 125.3(2) . . ? S10 Fe13 Fe7 56.63(13) . . ? S16 Fe13 Fe7 122.3(3) 1_454 . ? S11 Fe13 Fe15 53.15(12) . . ? S9 Fe13 Fe15 128.5(2) 1_554 . ? S19 Fe13 Fe15 124.1(2) 1_455 . ? S3 Fe13 Fe15 52.39(11) . . ? S10 Fe13 Fe15 125.3(3) . . ? S16 Fe13 Fe15 55.70(12) 1_454 . ? Fe7 Fe13 Fe15 176.0(2) . . ? S8 Fe14 S3 94.19(18) 1_554 1_655 ? S8 Fe14 S11 92.86(18) 1_554 . ? S3 Fe14 S11 91.92(17) 1_655 . ? S8 Fe14 S12 95.66(18) 1_554 . ? S3 Fe14 S12 90.96(14) 1_655 . ? S11 Fe14 S12 170.8(2) . . ? S8 Fe14 S13 94.12(18) 1_554 1_455 ? S3 Fe14 S13 171.6(2) 1_655 1_455 ? S11 Fe14 S13 88.53(14) . 1_455 ? S12 Fe14 S13 87.36(18) . 1_455 ? S8 Fe14 S7 178.35(18) 1_554 . ? S3 Fe14 S7 86.43(17) 1_655 . ? S11 Fe14 S7 85.59(18) . . ? S12 Fe14 S7 85.86(16) . . ? S13 Fe14 S7 85.28(16) 1_455 . ? S8 Fe14 Fe19 56.2(3) 1_554 . ? S3 Fe14 Fe19 58.3(4) 1_655 . ? S11 Fe14 Fe19 56.2(3) . . ? S12 Fe14 Fe19 132.2(4) . . ? S13 Fe14 Fe19 128.0(4) 1_455 . ? S7 Fe14 Fe19 123.1(4) . . ? S8 Fe14 Fe17 129.0(2) 1_554 2_656 ? S3 Fe14 Fe17 121.20(17) 1_655 2_656 ? S11 Fe14 Fe17 118.66(18) . 2_656 ? S12 Fe14 Fe17 52.70(12) . 2_656 ? S13 Fe14 Fe17 51.88(12) 1_455 2_656 ? S7 Fe14 Fe17 51.62(13) . 2_656 ? Fe19 Fe14 Fe17 174.1(3) . 2_656 ? S15 Fe15 S3 97.59(17) . . ? S15 Fe15 S11 97.26(17) . . ? S3 Fe15 S11 90.09(16) . . ? S15 Fe15 S13 90.38(16) . 1_455 ? S3 Fe15 S13 172.0(2) . 1_455 ? S11 Fe15 S13 89.55(13) . 1_455 ? S15 Fe15 S12 90.35(15) . 1_455 ? S3 Fe15 S12 90.97(13) . 1_455 ? S11 Fe15 S12 172.1(2) . 1_455 ? S13 Fe15 S12 88.31(17) 1_455 1_455 ? S15 Fe15 S16 173.3(2) . 1_454 ? S3 Fe15 S16 87.44(14) . 1_454 ? S11 Fe15 S16 87.04(15) . 1_454 ? S13 Fe15 S16 84.55(16) 1_455 1_454 ? S12 Fe15 S16 85.20(16) 1_455 1_454 ? S15 Fe15 Fe13 132.4(2) . . ? S3 Fe15 Fe13 53.57(12) . . ? S11 Fe15 Fe13 52.70(13) . . ? S13 Fe15 Fe13 120.71(18) 1_455 . ? S12 Fe15 Fe13 122.65(19) 1_455 . ? S16 Fe15 Fe13 54.21(13) 1_454 . ? S15 Fe15 Fe9 56.03(16) . 2_556 ? S3 Fe15 Fe9 131.57(16) . 2_556 ? S11 Fe15 Fe9 129.25(17) . 2_556 ? S13 Fe15 Fe9 53.30(16) 1_455 2_556 ? S12 Fe15 Fe9 54.20(16) 1_455 2_556 ? S16 Fe15 Fe9 117.3(2) 1_454 2_556 ? Fe13 Fe15 Fe9 171.4(2) . 2_556 ? S8 Fe16 S3 90.60(16) . . ? S8 Fe16 S15 100.70(14) . . ? S3 Fe16 S15 96.58(17) . . ? S8 Fe16 S13 94.62(17) . 1_456 ? S3 Fe16 S13 171.45(13) . 1_456 ? S15 Fe16 S13 89.10(15) . 1_456 ? S8 Fe16 S16 89.29(15) . 1_455 ? S3 Fe16 S16 88.22(14) . 1_455 ? S15 Fe16 S16 168.82(17) . 1_455 ? S13 Fe16 S16 85.09(16) 1_456 1_455 ? S8 Fe16 S7 170.91(17) . 1_455 ? S3 Fe16 S7 86.90(16) . 1_455 ? S15 Fe16 S7 88.27(16) . 1_455 ? S13 Fe16 S7 86.90(14) 1_456 1_455 ? S16 Fe16 S7 81.90(12) 1_455 1_455 ? S8 Fe16 Fe8 134.27(17) . 1_455 ? S3 Fe16 Fe8 126.2(2) . 1_455 ? S15 Fe16 Fe8 54.26(11) . 1_455 ? S13 Fe16 Fe8 53.02(12) 1_456 1_455 ? S16 Fe16 Fe8 114.92(14) 1_455 1_455 ? S7 Fe16 Fe8 52.90(12) 1_455 1_455 ? S8 Fe16 Fe18 54.44(13) . . ? S3 Fe16 Fe18 53.79(12) . . ? S15 Fe16 Fe18 135.79(18) . . ? S13 Fe16 Fe18 124.9(2) 1_456 . ? S16 Fe16 Fe18 54.68(12) 1_455 . ? S7 Fe16 Fe18 117.67(16) 1_455 . ? Fe8 Fe16 Fe18 168.73(12) 1_455 . ? S13 Fe17 S7 90.26(17) 2_746 2_646 ? S13 Fe17 S4 177.5(2) 2_746 . ? S7 Fe17 S4 91.8(2) 2_646 . ? S13 Fe17 S18 92.72(18) 2_746 1_655 ? S7 Fe17 S18 93.8(2) 2_646 1_655 ? S4 Fe17 S18 88.57(16) . 1_655 ? S13 Fe17 S12 89.93(18) 2_746 2_646 ? S7 Fe17 S12 89.60(16) 2_646 2_646 ? S4 Fe17 S12 88.66(17) . 2_646 ? S18 Fe17 S12 175.7(2) 1_655 2_646 ? S13 Fe17 S14 90.6(2) 2_746 1_656 ? S7 Fe17 S14 178.26(19) 2_646 1_656 ? S4 Fe17 S14 87.31(17) . 1_656 ? S18 Fe17 S14 87.65(16) 1_655 1_656 ? S12 Fe17 S14 88.90(19) 2_646 1_656 ? S13 Fe17 Fe11 127.4(2) 2_746 . ? S7 Fe17 Fe11 125.7(2) 2_646 . ? S4 Fe17 Fe11 52.12(12) . . ? S18 Fe17 Fe11 52.92(12) 1_655 . ? S12 Fe17 Fe11 122.80(19) 2_646 . ? S14 Fe17 Fe11 54.69(12) 1_656 . ? S13 Fe17 Fe14 54.51(12) 2_746 2_646 ? S7 Fe17 Fe14 55.97(13) 2_646 2_646 ? S4 Fe17 Fe14 125.82(18) . 2_646 ? S18 Fe17 Fe14 130.69(17) 1_655 2_646 ? S12 Fe17 Fe14 53.59(12) 2_646 2_646 ? S14 Fe17 Fe14 123.6(2) 1_656 2_646 ? Fe11 Fe17 Fe14 176.39(16) . 2_646 ? S20 Fe18 S3 93.39(19) 1_455 . ? S20 Fe18 S9 90.10(17) 1_455 . ? S3 Fe18 S9 176.5(2) . . ? S20 Fe18 S8 177.6(3) 1_455 . ? S3 Fe18 S8 88.26(17) . . ? S9 Fe18 S8 88.27(19) . . ? S20 Fe18 S10 89.57(18) 1_455 . ? S3 Fe18 S10 91.6(2) . . ? S9 Fe18 S10 88.93(17) . . ? S8 Fe18 S10 88.6(2) . . ? S20 Fe18 S16 94.0(2) 1_455 1_455 ? S3 Fe18 S16 88.11(17) . 1_455 ? S9 Fe18 S16 91.2(2) . 1_455 ? S8 Fe18 S16 87.88(15) . 1_455 ? S10 Fe18 S16 176.5(2) . 1_455 ? S20 Fe18 Fe16 130.5(2) 1_455 . ? S3 Fe18 Fe16 53.13(12) . . ? S9 Fe18 Fe16 123.8(2) . . ? S8 Fe18 Fe16 51.91(12) . . ? S10 Fe18 Fe16 122.1(2) . . ? S16 Fe18 Fe16 55.16(11) 1_455 . ? S20 Fe18 Fe5 53.61(12) 1_455 . ? S3 Fe18 Fe5 129.8(2) . . ? S9 Fe18 Fe5 53.10(12) . . ? S8 Fe18 Fe5 124.0(2) . . ? S10 Fe18 Fe5 56.59(13) . . ? S16 Fe18 Fe5 126.0(2) 1_455 . ? Fe16 Fe18 Fe5 175.8(2) . . ? S19 Fe19 S9 92.4(6) . 1_554 ? S19 Fe19 S20 91.3(6) . . ? S9 Fe19 S20 90.9(6) 1_554 . ? S19 Fe19 S8 86.6(5) . 1_554 ? S9 Fe19 S8 89.3(6) 1_554 1_554 ? S20 Fe19 S8 177.9(8) . 1_554 ? S19 Fe19 S11 174.9(8) . . ? S9 Fe19 S11 91.6(6) 1_554 . ? S20 Fe19 S11 91.8(5) . . ? S8 Fe19 S11 90.3(6) 1_554 . ? S19 Fe19 S3 87.8(5) . 1_655 ? S9 Fe19 S3 178.4(8) 1_554 1_655 ? S20 Fe19 S3 90.7(6) . 1_655 ? S8 Fe19 S3 89.1(6) 1_554 1_655 ? S11 Fe19 S3 88.0(6) . 1_655 ? S19 Fe19 Fe12 54.7(4) . . ? S9 Fe19 Fe12 56.7(4) 1_554 . ? S20 Fe19 Fe12 56.2(4) . . ? S8 Fe19 Fe12 122.4(7) 1_554 . ? S11 Fe19 Fe12 130.4(7) . . ? S3 Fe19 Fe12 124.6(7) 1_655 . ? S19 Fe19 Fe14 119.9(6) . . ? S9 Fe19 Fe14 125.0(7) 1_554 . ? S20 Fe19 Fe14 127.6(7) . . ? S8 Fe19 Fe14 53.7(4) 1_554 . ? S11 Fe19 Fe14 55.1(4) . . ? S3 Fe19 Fe14 53.7(4) 1_655 . ? Fe12 Fe19 Fe14 174.4(6) . . ? S18 Fe20 S17 89.79(16) . 1_455 ? S18 Fe20 S6 92.13(17) . . ? S17 Fe20 S6 177.4(2) 1_455 . ? S18 Fe20 S1 94.1(2) . 1_455 ? S17 Fe20 S1 93.0(2) 1_455 1_455 ? S6 Fe20 S1 88.60(16) . 1_455 ? S18 Fe20 S2 177.4(2) . 1_454 ? S17 Fe20 S2 89.81(16) 1_455 1_454 ? S6 Fe20 S2 88.20(17) . 1_454 ? S1 Fe20 S2 88.41(16) 1_455 1_454 ? S18 Fe20 S14 88.68(16) . . ? S17 Fe20 S14 88.64(17) 1_455 . ? S6 Fe20 S14 89.6(2) . . ? S1 Fe20 S14 176.7(2) 1_455 . ? S2 Fe20 S14 88.8(2) 1_454 . ? S18 Fe20 Fe6 53.53(12) . 2_546 ? S17 Fe20 Fe6 52.40(12) 1_455 2_546 ? S6 Fe20 Fe6 127.8(2) . 2_546 ? S1 Fe20 Fe6 126.8(2) 1_455 2_546 ? S2 Fe20 Fe6 124.49(18) 1_454 2_546 ? S14 Fe20 Fe6 56.34(12) . 2_546 ? S18 Fe20 Fe12 129.37(17) . 1_455 ? S17 Fe20 Fe12 126.42(19) 1_455 1_455 ? S6 Fe20 Fe12 53.20(11) . 1_455 ? S1 Fe20 Fe12 55.06(12) 1_455 1_455 ? S2 Fe20 Fe12 52.59(11) 1_454 1_455 ? S14 Fe20 Fe12 121.7(2) . 1_455 ? Fe6 Fe20 Fe12 177.03(16) 2_546 1_455 ? Fe11 S1 Fe20 84.95(19) . 1_655 ? Fe11 S1 Fe4 79.85(18) . . ? Fe20 S1 Fe4 86.0(2) 1_655 . ? Fe11 S1 Fe10 71.14(14) . 1_655 ? Fe20 S1 Fe10 128.50(17) 1_655 1_655 ? Fe4 S1 Fe10 130.65(15) . 1_655 ? Fe11 S1 Fe7 132.07(15) . . ? Fe20 S1 Fe7 128.47(17) 1_655 . ? Fe4 S1 Fe7 71.11(13) . . ? Fe10 S1 Fe7 100.16(16) 1_655 . ? Fe11 S1 Fe12 134.80(18) . . ? Fe20 S1 Fe12 72.51(13) 1_655 . ? Fe4 S1 Fe12 134.66(18) . . ? Fe10 S1 Fe12 92.80(19) 1_655 . ? Fe7 S1 Fe12 91.53(19) . . ? Fe5 S2 Fe10 97.6(2) . 1_655 ? Fe5 S2 Fe12 89.17(16) . 1_556 ? Fe10 S2 Fe12 82.84(19) 1_655 1_556 ? Fe5 S2 Fe20 126.76(15) . 1_656 ? Fe10 S2 Fe20 128.41(17) 1_655 1_656 ? Fe12 S2 Fe20 74.05(15) 1_556 1_656 ? Fe5 S2 Fe11 130.65(18) . . ? Fe10 S2 Fe11 71.95(12) 1_655 . ? Fe12 S2 Fe11 134.35(19) 1_556 . ? Fe20 S2 Fe11 92.4(2) 1_656 . ? Fe5 S2 Fe2 71.59(18) . . ? Fe10 S2 Fe2 134.0(2) 1_655 . ? Fe12 S2 Fe2 139.23(19) 1_556 . ? Fe20 S2 Fe2 88.9(2) 1_656 . ? Fe11 S2 Fe2 81.9(2) . . ? Fe14 S3 Fe15 90.78(18) 1_455 . ? Fe14 S3 Fe16 96.73(19) 1_455 . ? Fe15 S3 Fe16 82.61(18) . . ? Fe14 S3 Fe18 131.75(19) 1_455 . ? Fe15 S3 Fe18 132.23(17) . . ? Fe16 S3 Fe18 73.08(13) . . ? Fe14 S3 Fe13 129.1(2) 1_455 . ? Fe15 S3 Fe13 74.04(13) . . ? Fe16 S3 Fe13 127.62(18) . . ? Fe18 S3 Fe13 89.0(3) . . ? Fe14 S3 Fe19 68.0(4) 1_455 1_455 ? Fe15 S3 Fe19 136.3(4) . 1_455 ? Fe16 S3 Fe19 135.5(3) . 1_455 ? Fe18 S3 Fe19 86.5(4) . 1_455 ? Fe13 S3 Fe19 90.0(4) . 1_455 ? Fe2 S4 Fe4 86.6(3) . . ? Fe2 S4 Fe11 89.3(3) . . ? Fe4 S4 Fe11 83.0(2) . . ? Fe2 S4 Fe9 66.3(2) . . ? Fe4 S4 Fe9 134.01(19) . . ? Fe11 S4 Fe9 130.1(2) . . ? Fe2 S4 Fe17 134.6(3) . . ? Fe4 S4 Fe17 130.97(19) . . ? Fe11 S4 Fe17 74.12(11) . . ? Fe9 S4 Fe17 92.4(2) . . ? Fe2 S4 Fe8 132.8(2) . 2_646 ? Fe4 S4 Fe8 72.97(14) . 2_646 ? Fe11 S4 Fe8 128.03(18) . 2_646 ? Fe9 S4 Fe8 98.3(2) . 2_646 ? Fe17 S4 Fe8 87.9(2) . 2_646 ? Fe5 S5 Fe7 83.7(2) . 1_556 ? Fe5 S5 Fe10 85.2(2) . . ? Fe7 S5 Fe10 78.68(15) 1_556 . ? Fe5 S5 Fe11 130.22(18) . 1_455 ? Fe7 S5 Fe11 131.90(15) 1_556 1_455 ? Fe10 S5 Fe11 72.89(14) . 1_455 ? Fe5 S5 Fe4 129.18(18) . 1_556 ? Fe7 S5 Fe4 72.94(14) 1_556 1_556 ? Fe10 S5 Fe4 130.82(16) . 1_556 ? Fe11 S5 Fe4 97.69(18) 1_455 1_556 ? Fe5 S5 Fe2 72.64(18) . . ? Fe7 S5 Fe2 135.6(2) 1_556 . ? Fe10 S5 Fe2 133.8(2) . . ? Fe11 S5 Fe2 91.0(3) 1_455 . ? Fe4 S5 Fe2 93.5(2) 1_556 . ? Fe5 S6 Fe4 129.76(18) . . ? Fe5 S6 Fe20 127.06(16) . . ? Fe4 S6 Fe20 92.1(2) . . ? Fe5 S6 Fe7 98.0(2) . . ? Fe4 S6 Fe7 72.26(12) . . ? Fe20 S6 Fe7 128.35(18) . . ? Fe5 S6 Fe12 90.68(17) . 1_455 ? Fe4 S6 Fe12 134.17(19) . 1_455 ? Fe20 S6 Fe12 73.93(14) . 1_455 ? Fe7 S6 Fe12 82.80(19) . 1_455 ? Fe5 S6 Fe2 72.81(19) . . ? Fe4 S6 Fe2 81.0(2) . . ? Fe20 S6 Fe2 86.3(2) . . ? Fe7 S6 Fe2 135.7(2) . . ? Fe12 S6 Fe2 138.90(18) 1_455 . ? Fe6 S7 Fe17 85.95(19) . 2_656 ? Fe6 S7 Fe8 81.32(19) . . ? Fe17 S7 Fe8 88.4(2) 2_656 . ? Fe6 S7 Fe16 132.64(15) . 1_655 ? Fe17 S7 Fe16 129.47(18) 2_656 1_655 ? Fe8 S7 Fe16 71.18(14) . 1_655 ? Fe6 S7 Fe1 71.43(14) . . ? Fe17 S7 Fe1 127.35(17) 2_656 . ? Fe8 S7 Fe1 131.48(14) . . ? Fe16 S7 Fe1 98.95(15) 1_655 . ? Fe6 S7 Fe14 135.25(18) . . ? Fe17 S7 Fe14 72.41(13) 2_656 . ? Fe8 S7 Fe14 134.65(18) . . ? Fe16 S7 Fe14 89.73(18) 1_655 . ? Fe1 S7 Fe14 91.04(18) . . ? Fe1 S8 Fe14 86.8(2) . 1_556 ? Fe1 S8 Fe16 79.49(17) . . ? Fe14 S8 Fe16 88.3(2) 1_556 . ? Fe1 S8 Fe19 136.2(4) . 1_556 ? Fe14 S8 Fe19 70.2(4) 1_556 1_556 ? Fe16 S8 Fe19 133.9(4) . 1_556 ? Fe1 S8 Fe3 74.20(13) . . ? Fe14 S8 Fe3 130.9(2) 1_556 . ? Fe16 S8 Fe3 129.96(19) . . ? Fe19 S8 Fe3 93.0(4) 1_556 . ? Fe1 S8 Fe18 130.52(19) . . ? Fe14 S8 Fe18 131.97(18) 1_556 . ? Fe16 S8 Fe18 73.65(14) . . ? Fe19 S8 Fe18 90.9(5) 1_556 . ? Fe3 S8 Fe18 92.4(3) . . ? Fe19 S9 Fe13 88.2(4) 1_556 1_556 ? Fe19 S9 Fe7 136.3(4) 1_556 1_556 ? Fe13 S9 Fe7 73.21(14) 1_556 1_556 ? Fe19 S9 Fe12 67.6(5) 1_556 1_556 ? Fe13 S9 Fe12 132.3(2) 1_556 1_556 ? Fe7 S9 Fe12 96.11(19) 1_556 1_556 ? Fe19 S9 Fe18 91.5(5) 1_556 . ? Fe13 S9 Fe18 90.5(2) 1_556 . ? Fe7 S9 Fe18 126.86(18) 1_556 . ? Fe12 S9 Fe18 128.7(2) 1_556 . ? Fe19 S9 Fe5 135.6(4) 1_556 . ? Fe13 S9 Fe5 132.44(19) 1_556 . ? Fe7 S9 Fe5 80.93(19) 1_556 . ? Fe12 S9 Fe5 88.93(18) 1_556 . ? Fe18 S9 Fe5 73.96(13) . . ? Fe13 S10 Fe18 87.5(2) . . ? Fe13 S10 Fe3 85.4(2) . . ? Fe18 S10 Fe3 90.6(2) . . ? Fe13 S10 Fe10 132.77(19) . 1_655 ? Fe18 S10 Fe10 129.80(17) . 1_655 ? Fe3 S10 Fe10 69.01(14) . 1_655 ? Fe13 S10 Fe7 70.19(15) . . ? Fe18 S10 Fe7 128.09(17) . . ? Fe3 S10 Fe7 131.23(17) . . ? Fe10 S10 Fe7 97.28(19) 1_655 . ? Fe13 S10 Fe5 133.79(17) . . ? Fe18 S10 Fe5 70.66(13) . . ? Fe3 S10 Fe5 133.10(15) . . ? Fe10 S10 Fe5 90.3(2) 1_655 . ? Fe7 S10 Fe5 91.57(19) . . ? Fe13 S11 Fe3 88.4(3) . . ? Fe13 S11 Fe14 129.3(2) . . ? Fe3 S11 Fe14 131.35(18) . . ? Fe13 S11 Fe15 74.15(14) . . ? Fe3 S11 Fe15 131.17(18) . . ? Fe14 S11 Fe15 92.42(18) . . ? Fe13 S11 Fe1 127.06(17) . . ? Fe3 S11 Fe1 73.27(14) . . ? Fe14 S11 Fe1 97.5(2) . . ? Fe15 S11 Fe1 81.68(19) . . ? Fe13 S11 Fe19 87.6(5) . . ? Fe3 S11 Fe19 86.5(4) . . ? Fe14 S11 Fe19 68.7(4) . . ? Fe15 S11 Fe19 136.1(4) . . ? Fe1 S11 Fe19 138.0(4) . . ? Fe17 S12 Fe6 93.8(2) 2_656 1_554 ? Fe17 S12 Fe15 127.21(15) 2_656 1_655 ? Fe6 S12 Fe15 130.83(19) 1_554 1_655 ? Fe17 S12 Fe1 126.78(17) 2_656 1_554 ? Fe6 S12 Fe1 71.69(12) 1_554 1_554 ? Fe15 S12 Fe1 96.95(19) 1_655 1_554 ? Fe17 S12 Fe14 73.71(14) 2_656 . ? Fe6 S12 Fe14 134.71(18) 1_554 . ? Fe15 S12 Fe14 87.29(15) 1_655 . ? Fe1 S12 Fe14 81.48(19) 1_554 . ? Fe17 S12 Fe9 90.8(2) 2_656 2_656 ? Fe6 S12 Fe9 82.6(2) 1_554 2_656 ? Fe15 S12 Fe9 72.29(18) 1_655 2_656 ? Fe1 S12 Fe9 134.7(2) 1_554 2_656 ? Fe14 S12 Fe9 139.19(18) . 2_656 ? Fe8 S13 Fe17 92.2(2) 1_554 2_756 ? Fe8 S13 Fe9 81.7(2) 1_554 2_656 ? Fe17 S13 Fe9 87.8(2) 2_756 2_656 ? Fe8 S13 Fe15 131.05(17) 1_554 1_655 ? Fe17 S13 Fe15 127.05(15) 2_756 1_655 ? Fe9 S13 Fe15 73.10(18) 2_656 1_655 ? Fe8 S13 Fe16 72.23(12) 1_554 1_654 ? Fe17 S13 Fe16 128.60(18) 2_756 1_654 ? Fe9 S13 Fe16 134.7(2) 2_656 1_654 ? Fe15 S13 Fe16 96.88(19) 1_655 1_654 ? Fe8 S13 Fe14 133.54(19) 1_554 1_655 ? Fe17 S13 Fe14 73.61(14) 2_756 1_655 ? Fe9 S13 Fe14 139.36(17) 2_656 1_655 ? Fe15 S13 Fe14 89.51(16) 1_655 1_655 ? Fe16 S13 Fe14 82.67(18) 1_654 1_655 ? Fe20 S14 Fe11 90.60(18) . 1_454 ? Fe20 S14 Fe4 89.3(2) . . ? Fe11 S14 Fe4 95.2(2) 1_454 . ? Fe20 S14 Fe17 133.65(14) . 1_454 ? Fe11 S14 Fe17 70.25(13) 1_454 1_454 ? Fe4 S14 Fe17 132.81(18) . 1_454 ? Fe20 S14 Fe8 133.66(18) . 2_646 ? Fe11 S14 Fe8 129.95(17) 1_454 2_646 ? Fe4 S14 Fe8 68.48(11) . 2_646 ? Fe17 S14 Fe8 86.7(2) 1_454 2_646 ? Fe20 S14 Fe6 69.75(14) . 2_546 ? Fe11 S14 Fe6 128.37(14) 1_454 2_546 ? Fe4 S14 Fe6 130.07(17) . 2_546 ? Fe17 S14 Fe6 89.32(17) 1_454 2_546 ? Fe8 S14 Fe6 93.6(2) 2_646 2_546 ? Fe1 S15 Fe15 83.18(18) . . ? Fe1 S15 Fe16 77.67(14) . . ? Fe15 S15 Fe16 82.65(17) . . ? Fe1 S15 Fe8 129.96(15) . 1_455 ? Fe15 S15 Fe8 130.11(17) . 1_455 ? Fe16 S15 Fe8 72.59(13) . 1_455 ? Fe1 S15 Fe6 73.04(14) . . ? Fe15 S15 Fe6 129.20(18) . . ? Fe16 S15 Fe6 131.98(15) . . ? Fe8 S15 Fe6 98.68(18) 1_455 . ? Fe1 S15 Fe9 133.7(2) . 2_556 ? Fe15 S15 Fe9 72.52(17) . 2_556 ? Fe16 S15 Fe9 134.6(2) . 2_556 ? Fe8 S15 Fe9 95.1(2) 1_455 2_556 ? Fe6 S15 Fe9 92.4(2) . 2_556 ? Fe18 S16 Fe13 86.9(2) 1_655 1_656 ? Fe18 S16 Fe16 70.16(12) 1_655 1_655 ? Fe13 S16 Fe16 128.62(16) 1_656 1_655 ? Fe18 S16 Fe3 83.3(2) 1_655 . ? Fe13 S16 Fe3 88.5(2) 1_656 . ? Fe16 S16 Fe3 130.88(16) 1_655 . ? Fe18 S16 Fe15 133.61(16) 1_655 1_656 ? Fe13 S16 Fe15 70.09(13) 1_656 1_656 ? Fe16 S16 Fe15 93.14(17) 1_655 1_656 ? Fe3 S16 Fe15 133.29(15) . 1_656 ? Fe18 S16 Fe1 131.82(18) 1_655 . ? Fe13 S16 Fe1 129.21(16) 1_656 . ? Fe16 S16 Fe1 98.56(17) 1_655 . ? Fe3 S16 Fe1 69.30(13) . . ? Fe15 S16 Fe1 92.39(17) 1_656 . ? Fe9 S17 Fe6 88.3(3) 1_554 2_646 ? Fe9 S17 Fe8 85.6(2) 1_554 2_646 ? Fe6 S17 Fe8 82.7(2) 2_646 2_646 ? Fe9 S17 Fe20 134.4(2) 1_554 1_655 ? Fe6 S17 Fe20 74.29(12) 2_646 1_655 ? Fe8 S17 Fe20 131.50(19) 2_646 1_655 ? Fe9 S17 Fe2 66.5(2) 1_554 1_554 ? Fe6 S17 Fe2 131.0(2) 2_646 1_554 ? Fe8 S17 Fe2 132.4(2) 2_646 1_554 ? Fe20 S17 Fe2 93.7(3) 1_655 1_554 ? Fe9 S17 Fe4 133.9(2) 1_554 . ? Fe6 S17 Fe4 127.12(19) 2_646 . ? Fe8 S17 Fe4 72.99(14) 2_646 . ? Fe20 S17 Fe4 87.8(2) 1_655 . ? Fe2 S17 Fe4 98.8(2) 1_554 . ? Fe2 S18 Fe20 89.4(3) . . ? Fe2 S18 Fe11 96.3(2) . 1_455 ? Fe20 S18 Fe11 86.6(2) . 1_455 ? Fe2 S18 Fe6 131.2(2) . 2_546 ? Fe20 S18 Fe6 73.55(14) . 2_546 ? Fe11 S18 Fe6 126.81(14) 1_455 2_546 ? Fe2 S18 Fe17 133.9(3) . 1_455 ? Fe20 S18 Fe17 133.07(15) . 1_455 ? Fe11 S18 Fe17 73.47(13) 1_455 1_455 ? Fe6 S18 Fe17 85.08(19) 2_546 1_455 ? Fe2 S18 Fe9 64.8(2) . . ? Fe20 S18 Fe9 135.0(2) . . ? Fe11 S18 Fe9 130.1(2) 1_455 . ? Fe6 S18 Fe9 95.7(2) 2_546 . ? Fe17 S18 Fe9 87.4(2) 1_455 . ? Fe12 S19 Fe7 87.1(2) . 1_655 ? Fe12 S19 Fe10 85.8(2) . 1_654 ? Fe7 S19 Fe10 78.93(17) 1_655 1_654 ? Fe12 S19 Fe19 69.2(4) . . ? Fe7 S19 Fe19 134.7(4) 1_655 . ? Fe10 S19 Fe19 133.7(4) 1_654 . ? Fe12 S19 Fe3 131.8(2) . 1_554 ? Fe7 S19 Fe3 128.62(19) 1_655 1_554 ? Fe10 S19 Fe3 73.42(15) 1_654 1_554 ? Fe19 S19 Fe3 94.5(5) . 1_554 ? Fe12 S19 Fe13 131.61(19) . 1_655 ? Fe7 S19 Fe13 74.11(15) 1_655 1_655 ? Fe10 S19 Fe13 131.1(2) 1_654 1_655 ? Fe19 S19 Fe13 93.2(5) . 1_655 ? Fe3 S19 Fe13 92.8(3) 1_554 1_655 ? Fe3 S20 Fe18 88.6(3) . 1_655 ? Fe3 S20 Fe12 132.58(19) . . ? Fe18 S20 Fe12 128.7(2) 1_655 . ? Fe3 S20 Fe19 87.8(4) . . ? Fe18 S20 Fe19 89.5(5) 1_655 . ? Fe12 S20 Fe19 67.6(4) . . ? Fe3 S20 Fe10 72.73(15) . 1_655 ? Fe18 S20 Fe10 127.93(16) 1_655 1_655 ? Fe12 S20 Fe10 97.0(2) . 1_655 ? Fe19 S20 Fe10 135.8(4) . 1_655 ? Fe3 S20 Fe5 130.58(18) . 1_655 ? Fe18 S20 Fe5 74.42(14) 1_655 1_655 ? Fe12 S20 Fe5 91.40(18) . 1_655 ? Fe19 S20 Fe5 136.6(4) . 1_655 ? Fe10 S20 Fe5 81.9(2) 1_655 1_655 ?