data_Po5C_293K_Sudbury _audit_creation_method SHELXL-97 _chemical_name_systematic ; Nonairondecasulfide ; _chemical_name_common '5C pyrrhotite' _chemical_melting_point ? _chemical_formula_moiety 'Fe18.01 S20' _chemical_formula_sum 'Fe18.01 S20' _chemical_formula_weight 1647.06 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 6.893(3) _cell_length_b 28.643(12) _cell_length_c 6.899(3) _cell_angle_alpha 90.00 _cell_angle_beta 120.048(6) _cell_angle_gamma 90.00 _cell_volume 1179.0(8) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 2326 _cell_measurement_theta_min 2.845 _cell_measurement_theta_max 26.343 _exptl_crystal_description irregular-fragment _exptl_crystal_colour dark-gray _exptl_crystal_size_max 0.14 _exptl_crystal_size_mid 0.06 _exptl_crystal_size_min 0.03 _exptl_crystal_density_meas . _exptl_crystal_density_diffrn 4.639 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1577 _exptl_absorpt_coefficient_mu 12.467 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.389 _exptl_absorpt_correction_T_max 0.688 _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 6369 _diffrn_reflns_av_R_equivalents 0.0243 _diffrn_reflns_av_sigmaI/netI 0.0372 _diffrn_reflns_limit_h_min -3 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -33 _diffrn_reflns_limit_k_max 29 _diffrn_reflns_limit_l_min -8 _diffrn_reflns_limit_l_max 7 _diffrn_reflns_theta_min 2.84 _diffrn_reflns_theta_max 26.34 _diffrn_measured_fraction_theta_max 0.921 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.987 _reflns_number_total 3843 _reflns_number_gt 2701 _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^)+(0.0168P)^2^+9.5307P] 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 0.00019(5) _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 0.41(12) _refine_ls_number_reflns 3843 _refine_ls_number_parameters 370 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0672 _refine_ls_R_factor_gt 0.0441 _refine_ls_wR_factor_ref 0.1302 _refine_ls_wR_factor_gt 0.1174 _refine_ls_goodness_of_fit_ref 1.242 _refine_ls_restrained_S_all 1.242 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 0.838 _refine_diff_density_min -0.994 _refine_diff_density_rms 0.194 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 0.4713(6) 0.21548(14) 0.7487(7) 0.0148(8) Uani 1 1 d . . . Fe2 Fe 0.0018(10) -0.0884(3) 0.7298(10) 0.0115(15) Uani 0.475(9) 1 d P . . Fe3 Fe 0.5093(10) 0.11557(19) 0.7489(8) 0.0221(7) Uani 1 1 d . . . Fe4 Fe 0.0184(7) -0.08469(16) 0.2721(6) 0.0181(8) Uani 1 1 d . . . Fe5 Fe -0.0109(8) 0.01169(17) 0.7573(8) 0.0266(12) Uani 0.938(7) 1 d P . . Fe6 Fe 0.5254(8) 0.31573(16) 0.7502(7) 0.0244(10) Uani 1 1 d . . . Fe7 Fe -0.0324(7) 0.01501(14) 1.2168(7) 0.0177(7) Uani 1 1 d . . . Fe8 Fe 0.9876(8) 0.31558(16) 0.7637(7) 0.0229(9) Uani 1 1 d . . . Fe9 Fe 0.0026(9) -0.1806(2) 0.7670(9) 0.0137(13) Uani 0.598(9) 1 d P . . Fe10 Fe -0.4744(7) 0.01473(15) 0.7793(7) 0.0178(8) Uani 1 1 d . . . Fe11 Fe 0.4762(6) -0.08503(16) 0.7254(7) 0.0161(9) Uani 0.950(7) 1 d P . . Fe12 Fe 0.5072(6) 0.01925(15) 0.2395(6) 0.0187(9) Uani 1 1 d . . . Fe13 Fe 0.0019(9) 0.11622(18) 0.2397(9) 0.0212(7) Uani 1 1 d . . . Fe14 Fe 0.5016(7) 0.20994(17) 1.2358(10) 0.0199(13) Uani 0.803(9) 1 d P . . Fe15 Fe 0.0133(5) 0.21822(14) 0.2770(7) 0.0155(8) Uani 1 1 d . . . Fe16 Fe 1.0260(6) 0.21484(15) 0.7422(8) 0.0143(9) Uani 0.947(9) 1 d P . . Fe17 Fe 0.4998(6) -0.18628(15) 0.7463(8) 0.0184(9) Uani 1 1 d . . . Fe18 Fe -0.0115(7) 0.11475(17) 0.7447(7) 0.0154(6) Uani 1 1 d . . . Fe19 Fe 0.529(4) 0.1198(7) 1.271(4) 0.114(9) Uani 0.302(11) 1 d P . . Fe20 Fe -0.5093(7) -0.08260(15) 0.2597(6) 0.0183(9) Uani 1 1 d . . . S1 S 0.3305(6) -0.0302(2) 0.4160(7) 0.0091(10) Uani 1 1 d . . . S2 S 0.3305(6) -0.0347(2) 0.9154(7) 0.0109(10) Uani 1 1 d . . . S3 S -0.1612(6) 0.1651(2) 0.4158(7) 0.0106(10) Uani 1 1 d . . . S4 S 0.1649(6) -0.1376(2) 0.5813(7) 0.0107(11) Uani 1 1 d . . . S5 S -0.1694(7) -0.0402(2) 0.9151(7) 0.0119(12) Uani 1 1 d . . . S6 S -0.1693(7) -0.0344(2) 0.4143(7) 0.0101(9) Uani 1 1 d . . . S7 S 0.6696(7) 0.2612(2) 0.5851(8) 0.0139(12) Uani 1 1 d . . . S8 S 0.3326(7) 0.1613(2) 0.9145(8) 0.0136(11) Uani 1 1 d . . . S9 S 0.1613(7) 0.0650(2) 1.0768(8) 0.0127(10) Uani 1 1 d . . . S10 S 0.1664(7) 0.0630(3) 0.5802(8) 0.0145(11) Uani 1 1 d . . . S11 S 0.3356(7) 0.1656(2) 0.4171(8) 0.0125(10) Uani 1 1 d . . . S12 S 0.6676(7) 0.2650(2) 1.0847(8) 0.0110(11) Uani 1 1 d . . . S13 S 1.1717(7) 0.2640(2) 1.0857(8) 0.0100(11) Uani 1 1 d . . . S14 S -0.3386(6) -0.1342(2) 0.0809(8) 0.0124(10) Uani 1 1 d . . . S15 S 0.1703(7) 0.27064(19) 0.5877(8) 0.0087(11) Uani 1 1 d . . . S16 S 0.8364(6) 0.1686(2) 0.9152(7) 0.0081(9) Uani 1 1 d . . . S17 S 0.1650(6) -0.1324(2) 1.0829(8) 0.0124(10) Uani 1 1 d . . . S18 S -0.3403(6) -0.1347(2) 0.5805(8) 0.0115(10) Uani 1 1 d . . . S19 S 0.6684(7) 0.0689(2) 1.0816(8) 0.0136(11) Uani 1 1 d . . . S20 S 0.6663(7) 0.0642(2) 0.5838(8) 0.0123(10) 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 0.0167(12) 0.0086(16) 0.0181(16) 0.0006(11) 0.0079(11) 0.0024(12) Fe2 0.008(2) 0.023(4) 0.004(2) -0.001(2) 0.0033(19) 0.007(2) Fe3 0.0375(15) 0.0091(14) 0.0225(14) 0.0048(13) 0.0171(12) 0.0062(12) Fe4 0.0241(14) 0.0151(17) 0.0131(14) -0.0040(13) 0.0078(11) 0.0019(13) Fe5 0.0317(18) 0.017(2) 0.0233(18) -0.0023(16) 0.0080(14) 0.0065(16) Fe6 0.0296(18) 0.0120(18) 0.0290(17) -0.0020(14) 0.0127(14) -0.0070(13) Fe7 0.0249(16) 0.0092(17) 0.0154(15) 0.0030(14) 0.0075(11) 0.0012(14) Fe8 0.0377(18) 0.0137(18) 0.0274(17) -0.0005(14) 0.0239(14) -0.0024(13) Fe9 0.016(2) 0.016(3) 0.005(2) -0.0008(17) 0.0026(16) -0.0021(18) Fe10 0.0209(15) 0.0084(17) 0.0228(17) -0.0033(14) 0.0100(11) -0.0007(14) Fe11 0.0136(14) 0.0129(18) 0.0225(16) -0.0015(13) 0.0095(12) -0.0039(12) Fe12 0.0128(13) 0.0149(18) 0.0211(16) -0.0011(14) 0.0031(11) -0.0032(13) Fe13 0.0246(11) 0.0092(14) 0.0357(18) 0.0018(13) 0.0195(13) -0.0011(11) Fe14 0.0164(19) 0.014(2) 0.034(3) 0.0058(17) 0.0162(18) 0.0065(14) Fe15 0.0186(13) 0.0129(17) 0.0153(16) -0.0069(12) 0.0086(12) -0.0042(12) Fe16 0.0191(14) 0.0128(19) 0.0167(16) -0.0003(12) 0.0133(13) -0.0050(12) Fe17 0.0215(14) 0.0138(19) 0.0214(15) 0.0064(13) 0.0120(13) -0.0009(12) Fe18 0.0143(10) 0.0107(14) 0.0122(12) 0.0036(12) -0.0003(9) 0.0019(11) Fe19 0.151(16) 0.052(11) 0.148(15) -0.002(9) 0.081(12) -0.057(9) Fe20 0.0214(16) 0.0102(18) 0.0204(18) -0.0001(13) 0.0082(14) 0.0001(12) S1 0.0120(16) 0.007(2) 0.009(2) -0.0009(16) 0.0057(15) -0.0044(14) S2 0.0092(16) 0.014(3) 0.009(2) -0.0028(18) 0.0045(16) -0.0056(15) S3 0.0091(17) 0.013(3) 0.009(2) 0.0029(17) 0.0044(16) 0.0004(15) S4 0.0097(17) 0.015(3) 0.008(2) 0.0017(16) 0.0049(16) 0.0046(15) S5 0.0099(17) 0.015(3) 0.012(2) -0.0020(17) 0.0060(16) 0.0044(15) S6 0.0115(17) 0.010(3) 0.008(2) 0.0053(17) 0.0045(16) 0.0017(15) S7 0.0095(18) 0.023(3) 0.009(2) 0.0044(17) 0.0048(16) 0.0017(16) S8 0.0105(17) 0.020(3) 0.010(2) 0.0025(17) 0.0052(16) -0.0042(15) S9 0.0120(19) 0.017(3) 0.008(2) 0.0103(18) 0.0048(16) 0.0099(15) S10 0.0096(18) 0.025(3) 0.007(2) -0.0001(18) 0.0029(16) 0.0073(15) S11 0.0102(17) 0.015(3) 0.011(2) 0.0013(17) 0.0045(16) -0.0042(16) S12 0.0099(18) 0.016(3) 0.008(2) -0.0031(16) 0.0050(16) 0.0024(15) S13 0.0089(17) 0.014(3) 0.008(2) -0.0042(16) 0.0048(16) 0.0005(15) S14 0.0101(18) 0.015(3) 0.013(2) -0.0029(17) 0.0061(16) -0.0001(15) S15 0.0124(17) 0.004(2) 0.009(2) 0.0015(15) 0.0047(15) 0.0010(14) S16 0.0114(16) 0.006(2) 0.0069(19) 0.0007(16) 0.0048(15) -0.0016(14) S17 0.0108(18) 0.014(3) 0.011(2) -0.0030(16) 0.0044(16) 0.0060(15) S18 0.0107(18) 0.017(3) 0.009(2) 0.0033(17) 0.0061(16) 0.0002(16) S19 0.0112(18) 0.021(3) 0.007(2) 0.0015(17) 0.0033(16) -0.0029(15) S20 0.0101(18) 0.019(3) 0.008(2) -0.0082(17) 0.0052(16) -0.0025(15) _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 S15 2.393(6) . ? Fe1 S8 2.393(7) . ? Fe1 S11 2.450(7) . ? Fe1 S12 2.465(7) . ? Fe1 S7 2.530(7) . ? Fe1 S16 2.562(6) . ? Fe1 Fe3 2.874(6) . ? Fe1 Fe6 2.895(5) . ? Fe2 S4 2.336(9) . ? Fe2 S6 2.439(9) . ? Fe2 S18 2.440(9) . ? Fe2 S17 2.460(9) . ? Fe2 S2 2.496(9) . ? Fe2 S5 2.538(8) . ? Fe2 Fe9 2.653(10) . ? Fe2 Fe5 2.876(9) . ? Fe3 S19 2.395(7) . ? Fe3 S20 2.421(7) . ? Fe3 S8 2.428(7) . ? Fe3 S11 2.446(7) . ? Fe3 S16 2.473(7) . ? Fe3 S10 2.540(8) . ? Fe3 Fe10 2.894(6) 1_655 ? Fe4 S4 2.390(7) . ? Fe4 S1 2.432(7) . ? Fe4 S17 2.433(7) 1_554 ? Fe4 S6 2.446(7) . ? Fe4 S5 2.485(6) 1_554 ? Fe4 S14 2.560(7) . ? Fe4 Fe8 2.866(5) 2_646 ? Fe4 Fe7 2.879(5) 1_554 ? Fe5 S5 2.404(8) . ? Fe5 S2 2.434(7) . ? Fe5 S6 2.438(7) . ? Fe5 S9 2.445(8) . ? Fe5 S20 2.446(7) 1_455 ? Fe5 S10 2.577(9) . ? Fe5 Fe18 2.953(6) . ? Fe6 S17 2.371(7) 2_657 ? Fe6 S7 2.421(8) . ? Fe6 S18 2.435(7) 2_556 ? Fe6 S12 2.476(7) . ? Fe6 S15 2.484(6) . ? Fe6 S14 2.564(7) 2_556 ? Fe6 Fe20 2.914(5) 2_556 ? Fe7 S19 2.362(7) 1_455 ? Fe7 S5 2.399(7) . ? Fe7 S6 2.458(7) 1_556 ? Fe7 S9 2.460(8) . ? Fe7 S1 2.525(6) 1_556 ? Fe7 S10 2.572(7) 1_556 ? Fe7 Fe4 2.879(5) 1_556 ? Fe7 Fe13 2.906(6) 1_556 ? Fe8 S17 2.357(8) 2_657 ? Fe8 S13 2.431(7) . ? Fe8 S7 2.459(8) . ? Fe8 S4 2.462(7) 2_656 ? Fe8 S15 2.500(6) 1_655 ? Fe8 S14 2.545(7) 2_656 ? Fe8 Fe4 2.866(5) 2_656 ? Fe8 Fe16 2.908(5) . ? Fe9 S17 2.337(8) . ? Fe9 S4 2.417(8) . ? Fe9 S18 2.433(8) . ? Fe9 S13 2.495(8) 2_647 ? Fe9 S12 2.513(8) 2_647 ? Fe9 S15 2.538(8) 2_546 ? Fe9 Fe15 2.911(6) 2_546 ? Fe10 S19 2.381(7) 1_455 ? Fe10 S5 2.409(7) . ? Fe10 S2 2.441(7) 1_455 ? Fe10 S20 2.465(8) 1_455 ? Fe10 S1 2.523(6) 1_455 ? Fe10 S10 2.554(7) 1_455 ? Fe10 Fe11 2.880(5) 1_455 ? Fe10 Fe3 2.894(6) 1_455 ? Fe11 S4 2.393(7) . ? Fe11 S1 2.427(7) . ? Fe11 S18 2.428(7) 1_655 ? Fe11 S2 2.475(7) . ? Fe11 S5 2.476(6) 1_655 ? Fe11 S14 2.548(7) 1_656 ? Fe11 Fe10 2.880(5) 1_655 ? Fe11 Fe17 2.904(5) . ? Fe12 S19 2.378(7) 1_554 ? Fe12 S20 2.428(7) . ? Fe12 S9 2.446(7) 1_554 ? Fe12 S6 2.469(7) 1_655 ? Fe12 S2 2.478(7) 1_554 ? Fe12 S1 2.540(6) . ? Fe12 Fe19 2.89(2) 1_554 ? Fe12 Fe20 2.926(5) 1_655 ? Fe13 S19 2.409(7) 1_454 ? Fe13 S9 2.421(8) 1_554 ? Fe13 S11 2.444(7) . ? Fe13 S16 2.450(7) 1_454 ? Fe13 S3 2.464(7) . ? Fe13 S10 2.541(8) . ? Fe13 Fe7 2.907(6) 1_554 ? Fe13 Fe15 2.931(5) . ? Fe14 S8 2.372(8) . ? Fe14 S3 2.388(7) 1_656 ? Fe14 S11 2.433(7) 1_556 ? Fe14 S12 2.466(8) . ? Fe14 S13 2.506(7) 1_455 ? Fe14 S7 2.551(8) 1_556 ? Fe14 Fe19 2.59(2) . ? Fe14 Fe17 2.976(5) 2_657 ? Fe15 S15 2.387(7) . ? Fe15 S3 2.415(7) . ? Fe15 S11 2.447(7) . ? Fe15 S12 2.464(6) 1_454 ? Fe15 S13 2.468(7) 1_454 ? Fe15 S16 2.586(6) 1_454 ? Fe15 Fe9 2.911(6) 2_556 ? Fe16 S8 2.391(7) 1_655 ? Fe16 S15 2.397(7) 1_655 ? Fe16 S3 2.419(7) 1_655 ? Fe16 S13 2.494(7) . ? Fe16 S7 2.511(6) . ? Fe16 S16 2.540(6) . ? Fe16 Fe18 2.879(6) 1_655 ? Fe17 S13 2.424(7) 2_747 ? Fe17 S4 2.436(6) . ? Fe17 S18 2.442(7) 1_655 ? Fe17 S12 2.446(7) 2_647 ? Fe17 S7 2.486(7) 2_646 ? Fe17 S14 2.494(7) 1_656 ? Fe17 Fe14 2.975(5) 2_647 ? Fe18 S20 2.406(7) 1_455 ? Fe18 S3 2.439(7) . ? Fe18 S9 2.443(7) . ? Fe18 S8 2.448(6) . ? Fe18 S16 2.469(7) 1_455 ? Fe18 S10 2.526(7) . ? Fe18 Fe16 2.879(6) 1_455 ? Fe19 S3 2.261(19) 1_656 ? Fe19 S11 2.42(2) 1_556 ? Fe19 S8 2.44(2) . ? Fe19 S19 2.45(2) . ? Fe19 S20 2.46(2) 1_556 ? Fe19 S9 2.698(19) . ? Fe19 Fe12 2.89(2) 1_556 ? Fe20 S17 2.413(7) 1_454 ? Fe20 S1 2.415(7) 1_455 ? Fe20 S18 2.430(7) . ? Fe20 S6 2.456(6) . ? Fe20 S2 2.473(7) 1_454 ? Fe20 S14 2.558(7) . ? Fe20 Fe6 2.913(5) 2_546 ? Fe20 Fe12 2.926(5) 1_455 ? S1 Fe20 2.415(7) 1_655 ? S1 Fe10 2.523(6) 1_655 ? S1 Fe7 2.525(6) 1_554 ? S2 Fe10 2.441(7) 1_655 ? S2 Fe20 2.473(7) 1_656 ? S2 Fe12 2.478(7) 1_556 ? S3 Fe19 2.261(19) 1_454 ? S3 Fe14 2.388(7) 1_454 ? S3 Fe16 2.419(7) 1_455 ? S4 Fe8 2.462(7) 2_646 ? S5 Fe11 2.476(6) 1_455 ? S5 Fe4 2.485(6) 1_556 ? S6 Fe7 2.458(7) 1_554 ? S6 Fe12 2.469(7) 1_455 ? S7 Fe17 2.486(7) 2_656 ? S7 Fe14 2.551(8) 1_554 ? S8 Fe16 2.391(7) 1_455 ? S9 Fe13 2.421(8) 1_556 ? S9 Fe12 2.446(7) 1_556 ? S10 Fe10 2.554(7) 1_655 ? S10 Fe7 2.572(7) 1_554 ? S11 Fe19 2.42(2) 1_554 ? S11 Fe14 2.433(7) 1_554 ? S12 Fe17 2.446(7) 2_657 ? S12 Fe15 2.464(6) 1_656 ? S12 Fe9 2.513(8) 2_657 ? S13 Fe17 2.424(7) 2_757 ? S13 Fe15 2.468(7) 1_656 ? S13 Fe9 2.494(8) 2_657 ? S13 Fe14 2.506(7) 1_655 ? S14 Fe17 2.494(7) 1_454 ? S14 Fe8 2.545(7) 2_646 ? S14 Fe11 2.548(7) 1_454 ? S14 Fe6 2.564(7) 2_546 ? S15 Fe16 2.397(7) 1_455 ? S15 Fe8 2.500(6) 1_455 ? S15 Fe9 2.538(8) 2_556 ? S16 Fe13 2.450(7) 1_656 ? S16 Fe18 2.469(7) 1_655 ? S16 Fe15 2.586(6) 1_656 ? S17 Fe8 2.357(8) 2_647 ? S17 Fe6 2.371(7) 2_647 ? S17 Fe20 2.413(7) 1_656 ? S17 Fe4 2.433(7) 1_556 ? S18 Fe11 2.427(7) 1_455 ? S18 Fe6 2.435(7) 2_546 ? S18 Fe17 2.442(7) 1_455 ? S19 Fe7 2.362(7) 1_655 ? S19 Fe12 2.378(7) 1_556 ? S19 Fe10 2.381(7) 1_655 ? S19 Fe13 2.409(7) 1_656 ? S20 Fe18 2.406(7) 1_655 ? S20 Fe5 2.446(7) 1_655 ? S20 Fe19 2.46(2) 1_554 ? S20 Fe10 2.465(8) 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 S15 Fe1 S8 100.9(2) . . ? S15 Fe1 S11 96.6(2) . . ? S8 Fe1 S11 90.6(3) . . ? S15 Fe1 S12 89.8(3) . . ? S8 Fe1 S12 95.0(2) . . ? S11 Fe1 S12 170.59(19) . . ? S15 Fe1 S7 89.3(3) . . ? S8 Fe1 S7 169.5(3) . . ? S11 Fe1 S7 85.6(2) . . ? S12 Fe1 S7 87.5(3) . . ? S15 Fe1 S16 169.4(3) . . ? S8 Fe1 S16 89.0(2) . . ? S11 Fe1 S16 86.7(2) . . ? S12 Fe1 S16 85.8(2) . . ? S7 Fe1 S16 80.93(16) . . ? S15 Fe1 Fe3 135.7(2) . . ? S8 Fe1 Fe3 53.97(19) . . ? S11 Fe1 Fe3 54.00(19) . . ? S12 Fe1 Fe3 124.5(3) . . ? S7 Fe1 Fe3 116.5(3) . . ? S16 Fe1 Fe3 53.76(19) . . ? S15 Fe1 Fe6 55.04(18) . . ? S8 Fe1 Fe6 136.3(3) . . ? S11 Fe1 Fe6 124.7(3) . . ? S12 Fe1 Fe6 54.3(2) . . ? S7 Fe1 Fe6 52.48(19) . . ? S16 Fe1 Fe6 115.00(19) . . ? Fe3 Fe1 Fe6 167.48(18) . . ? S4 Fe2 S6 96.6(3) . . ? S4 Fe2 S18 93.5(4) . . ? S6 Fe2 S18 92.0(2) . . ? S4 Fe2 S17 92.4(3) . . ? S6 Fe2 S17 170.5(4) . . ? S18 Fe2 S17 90.3(3) . . ? S4 Fe2 S2 94.8(3) . . ? S6 Fe2 S2 88.7(3) . . ? S18 Fe2 S2 171.5(4) . . ? S17 Fe2 S2 87.7(3) . . ? S4 Fe2 S5 175.2(4) . . ? S6 Fe2 S5 88.0(3) . . ? S18 Fe2 S5 85.0(3) . . ? S17 Fe2 S5 83.0(3) . . ? S2 Fe2 S5 86.5(3) . . ? S4 Fe2 Fe9 57.5(3) . . ? S6 Fe2 Fe9 133.9(3) . . ? S18 Fe2 Fe9 56.9(3) . . ? S17 Fe2 Fe9 54.2(2) . . ? S2 Fe2 Fe9 127.3(3) . . ? S5 Fe2 Fe9 118.1(4) . . ? S4 Fe2 Fe5 131.9(4) . . ? S6 Fe2 Fe5 53.9(2) . . ? S18 Fe2 Fe5 121.0(3) . . ? S17 Fe2 Fe5 117.4(3) . . ? S2 Fe2 Fe5 53.3(2) . . ? S5 Fe2 Fe5 52.3(2) . . ? Fe9 Fe2 Fe5 169.8(3) . . ? S19 Fe3 S20 90.8(3) . . ? S19 Fe3 S8 86.9(2) . . ? S20 Fe3 S8 175.0(4) . . ? S19 Fe3 S11 176.8(3) . . ? S20 Fe3 S11 92.3(2) . . ? S8 Fe3 S11 89.9(3) . . ? S19 Fe3 S16 91.4(3) . . ? S20 Fe3 S16 94.2(3) . . ? S8 Fe3 S16 90.4(3) . . ? S11 Fe3 S16 88.8(3) . . ? S19 Fe3 S10 89.0(3) . . ? S20 Fe3 S10 87.5(3) . . ? S8 Fe3 S10 87.9(3) . . ? S11 Fe3 S10 90.7(3) . . ? S16 Fe3 S10 178.2(4) . . ? S19 Fe3 Fe1 123.6(3) . . ? S20 Fe3 Fe1 131.8(3) . . ? S8 Fe3 Fe1 52.86(19) . . ? S11 Fe3 Fe1 54.1(2) . . ? S16 Fe3 Fe1 56.7(2) . . ? S10 Fe3 Fe1 121.8(3) . . ? S19 Fe3 Fe10 52.5(2) . 1_655 ? S20 Fe3 Fe10 54.4(2) . 1_655 ? S8 Fe3 Fe10 120.9(3) . 1_655 ? S11 Fe3 Fe10 129.5(3) . 1_655 ? S16 Fe3 Fe10 125.9(3) . 1_655 ? S10 Fe3 Fe10 55.6(2) . 1_655 ? Fe1 Fe3 Fe10 173.8(3) . 1_655 ? S4 Fe4 S1 98.7(2) . . ? S4 Fe4 S17 91.1(3) . 1_554 ? S1 Fe4 S17 93.4(3) . 1_554 ? S4 Fe4 S6 95.0(2) . . ? S1 Fe4 S6 89.8(3) . . ? S17 Fe4 S6 172.6(2) 1_554 . ? S4 Fe4 S5 171.0(3) . 1_554 ? S1 Fe4 S5 89.4(3) . 1_554 ? S17 Fe4 S5 84.6(2) 1_554 1_554 ? S6 Fe4 S5 88.7(2) . 1_554 ? S4 Fe4 S14 88.6(3) . . ? S1 Fe4 S14 172.5(3) . . ? S17 Fe4 S14 87.9(3) 1_554 . ? S6 Fe4 S14 88.2(2) . . ? S5 Fe4 S14 83.4(2) 1_554 . ? S4 Fe4 Fe8 54.97(19) . 2_646 ? S1 Fe4 Fe8 130.3(3) . 2_646 ? S17 Fe4 Fe8 52.1(2) 1_554 2_646 ? S6 Fe4 Fe8 129.4(3) . 2_646 ? S5 Fe4 Fe8 116.6(2) 1_554 2_646 ? S14 Fe4 Fe8 55.6(2) . 2_646 ? S4 Fe4 Fe7 135.8(3) . 1_554 ? S1 Fe4 Fe7 56.02(19) . 1_554 ? S17 Fe4 Fe7 122.8(3) 1_554 1_554 ? S6 Fe4 Fe7 54.2(2) . 1_554 ? S5 Fe4 Fe7 52.52(18) 1_554 1_554 ? S14 Fe4 Fe7 117.4(2) . 1_554 ? Fe8 Fe4 Fe7 169.02(19) 2_646 1_554 ? S5 Fe5 S2 90.9(3) . . ? S5 Fe5 S6 91.2(3) . . ? S2 Fe5 S6 90.1(3) . . ? S5 Fe5 S9 95.9(3) . . ? S2 Fe5 S9 90.72(19) . . ? S6 Fe5 S9 172.9(4) . . ? S5 Fe5 S20 95.4(3) . 1_455 ? S2 Fe5 S20 173.7(4) . 1_455 ? S6 Fe5 S20 90.16(19) . 1_455 ? S9 Fe5 S20 88.2(3) . 1_455 ? S5 Fe5 S10 176.6(4) . . ? S2 Fe5 S10 86.7(3) . . ? S6 Fe5 S10 86.4(3) . . ? S9 Fe5 S10 86.6(3) . . ? S20 Fe5 S10 87.0(3) 1_455 . ? S5 Fe5 Fe2 56.6(2) . . ? S2 Fe5 Fe2 55.3(2) . . ? S6 Fe5 Fe2 53.9(2) . . ? S9 Fe5 Fe2 131.6(3) . . ? S20 Fe5 Fe2 129.1(3) 1_455 . ? S10 Fe5 Fe2 120.0(4) . . ? S5 Fe5 Fe18 129.6(3) . . ? S2 Fe5 Fe18 123.1(3) . . ? S6 Fe5 Fe18 121.3(3) . . ? S9 Fe5 Fe18 52.81(19) . . ? S20 Fe5 Fe18 51.9(2) 1_455 . ? S10 Fe5 Fe18 53.8(2) . . ? Fe2 Fe5 Fe18 173.5(4) . . ? S17 Fe6 S7 98.7(2) 2_657 . ? S17 Fe6 S18 90.7(3) 2_657 2_556 ? S7 Fe6 S18 94.7(2) . 2_556 ? S17 Fe6 S12 94.3(2) 2_657 . ? S7 Fe6 S12 89.8(3) . . ? S18 Fe6 S12 172.8(3) 2_556 . ? S17 Fe6 S15 171.4(3) 2_657 . ? S7 Fe6 S15 89.8(3) . . ? S18 Fe6 S15 86.8(2) 2_556 . ? S12 Fe6 S15 87.5(2) . . ? S17 Fe6 S14 87.9(3) 2_657 2_556 ? S7 Fe6 S14 173.1(3) . 2_556 ? S18 Fe6 S14 87.3(3) 2_556 2_556 ? S12 Fe6 S14 87.7(2) . 2_556 ? S15 Fe6 S14 83.7(2) . 2_556 ? S17 Fe6 Fe1 134.9(3) 2_657 . ? S7 Fe6 Fe1 55.98(19) . . ? S18 Fe6 Fe1 124.6(3) 2_556 . ? S12 Fe6 Fe1 53.95(19) . . ? S15 Fe6 Fe1 52.16(16) . . ? S14 Fe6 Fe1 117.6(2) 2_556 . ? S17 Fe6 Fe20 53.1(2) 2_657 2_556 ? S7 Fe6 Fe20 130.8(3) . 2_556 ? S18 Fe6 Fe20 53.13(19) 2_556 2_556 ? S12 Fe6 Fe20 126.9(2) . 2_556 ? S15 Fe6 Fe20 119.5(3) . 2_556 ? S14 Fe6 Fe20 55.2(2) 2_556 2_556 ? Fe1 Fe6 Fe20 171.1(2) . 2_556 ? S19 Fe7 S5 101.6(2) 1_455 . ? S19 Fe7 S6 95.3(3) 1_455 1_556 ? S5 Fe7 S6 90.5(3) . 1_556 ? S19 Fe7 S9 90.2(3) 1_455 . ? S5 Fe7 S9 95.6(3) . . ? S6 Fe7 S9 170.8(2) 1_556 . ? S19 Fe7 S1 168.7(3) 1_455 1_556 ? S5 Fe7 S1 89.2(3) . 1_556 ? S6 Fe7 S1 87.4(2) 1_556 1_556 ? S9 Fe7 S1 85.8(2) . 1_556 ? S19 Fe7 S10 88.2(3) 1_455 1_556 ? S5 Fe7 S10 169.8(3) . 1_556 ? S6 Fe7 S10 86.1(2) 1_556 1_556 ? S9 Fe7 S10 86.7(3) . 1_556 ? S1 Fe7 S10 81.04(16) 1_556 1_556 ? S19 Fe7 Fe4 136.4(3) 1_455 1_556 ? S5 Fe7 Fe4 55.26(18) . 1_556 ? S6 Fe7 Fe4 53.9(2) 1_556 1_556 ? S9 Fe7 Fe4 125.1(3) . 1_556 ? S1 Fe7 Fe4 53.01(18) 1_556 1_556 ? S10 Fe7 Fe4 115.5(2) 1_556 1_556 ? S19 Fe7 Fe13 53.20(19) 1_455 1_556 ? S5 Fe7 Fe13 133.7(3) . 1_556 ? S6 Fe7 Fe13 126.0(3) 1_556 1_556 ? S9 Fe7 Fe13 52.8(2) . 1_556 ? S1 Fe7 Fe13 116.7(2) 1_556 1_556 ? S10 Fe7 Fe13 54.9(2) 1_556 1_556 ? Fe4 Fe7 Fe13 168.78(19) 1_556 1_556 ? S17 Fe8 S13 96.9(2) 2_657 . ? S17 Fe8 S7 98.0(3) 2_657 . ? S13 Fe8 S7 89.9(3) . . ? S17 Fe8 S4 91.1(3) 2_657 2_656 ? S13 Fe8 S4 171.7(3) . 2_656 ? S7 Fe8 S4 91.1(2) . 2_656 ? S17 Fe8 S15 171.8(4) 2_657 1_655 ? S13 Fe8 S15 88.4(3) . 1_655 ? S7 Fe8 S15 88.3(3) . 1_655 ? S4 Fe8 S15 83.44(19) 2_656 1_655 ? S17 Fe8 S14 89.9(3) 2_657 2_656 ? S13 Fe8 S14 90.4(2) . 2_656 ? S7 Fe8 S14 172.0(3) . 2_656 ? S4 Fe8 S14 87.4(2) 2_656 2_656 ? S15 Fe8 S14 83.8(2) 1_655 2_656 ? S17 Fe8 Fe4 54.5(2) 2_657 2_656 ? S13 Fe8 Fe4 131.6(3) . 2_656 ? S7 Fe8 Fe4 128.2(3) . 2_656 ? S4 Fe8 Fe4 52.63(18) 2_656 2_656 ? S15 Fe8 Fe4 117.4(2) 1_655 2_656 ? S14 Fe8 Fe4 56.1(2) 2_656 2_656 ? S17 Fe8 Fe16 136.2(3) 2_657 . ? S13 Fe8 Fe16 54.83(19) . . ? S7 Fe8 Fe16 55.02(19) . . ? S4 Fe8 Fe16 119.8(3) 2_656 . ? S15 Fe8 Fe16 51.94(17) 1_655 . ? S14 Fe8 Fe16 119.4(3) 2_656 . ? Fe4 Fe8 Fe16 169.2(2) 2_656 . ? S17 Fe9 S4 93.5(3) . . ? S17 Fe9 S18 93.4(3) . . ? S4 Fe9 S18 91.7(3) . . ? S17 Fe9 S13 95.7(2) . 2_647 ? S4 Fe9 S13 170.1(4) . 2_647 ? S18 Fe9 S13 91.2(2) . 2_647 ? S17 Fe9 S12 94.2(3) . 2_647 ? S4 Fe9 S12 88.1(2) . 2_647 ? S18 Fe9 S12 172.4(4) . 2_647 ? S13 Fe9 S12 87.8(3) 2_647 2_647 ? S17 Fe9 S15 176.9(4) . 2_546 ? S4 Fe9 S15 83.6(2) . 2_546 ? S18 Fe9 S15 85.7(2) . 2_546 ? S13 Fe9 S15 87.3(3) 2_647 2_546 ? S12 Fe9 S15 86.7(3) 2_647 2_546 ? S17 Fe9 Fe2 58.7(3) . . ? S4 Fe9 Fe2 54.6(2) . . ? S18 Fe9 Fe2 57.2(2) . . ? S13 Fe9 Fe2 134.1(3) 2_647 . ? S12 Fe9 Fe2 127.9(3) 2_647 . ? S15 Fe9 Fe2 118.5(3) 2_546 . ? S17 Fe9 Fe15 131.3(3) . 2_546 ? S4 Fe9 Fe15 117.0(3) . 2_546 ? S18 Fe9 Fe15 120.4(3) . 2_546 ? S13 Fe9 Fe15 53.7(2) 2_647 2_546 ? S12 Fe9 Fe15 53.4(2) 2_647 2_546 ? S15 Fe9 Fe15 51.39(19) 2_546 2_546 ? Fe2 Fe9 Fe15 169.4(2) . 2_546 ? S19 Fe10 S5 100.8(2) 1_455 . ? S19 Fe10 S2 96.1(3) 1_455 1_455 ? S5 Fe10 S2 90.8(3) . 1_455 ? S19 Fe10 S20 90.1(3) 1_455 1_455 ? S5 Fe10 S20 94.7(3) . 1_455 ? S2 Fe10 S20 170.8(2) 1_455 1_455 ? S19 Fe10 S1 169.4(3) 1_455 1_455 ? S5 Fe10 S1 88.9(3) . 1_455 ? S2 Fe10 S1 88.0(2) 1_455 1_455 ? S20 Fe10 S1 84.8(2) 1_455 1_455 ? S19 Fe10 S10 89.0(3) 1_455 1_455 ? S5 Fe10 S10 170.1(3) . 1_455 ? S2 Fe10 S10 87.0(2) 1_455 1_455 ? S20 Fe10 S10 86.3(3) 1_455 1_455 ? S1 Fe10 S10 81.42(18) 1_455 1_455 ? S19 Fe10 Fe11 136.9(3) 1_455 1_455 ? S5 Fe10 Fe11 54.95(17) . 1_455 ? S2 Fe10 Fe11 54.7(2) 1_455 1_455 ? S20 Fe10 Fe11 123.6(3) 1_455 1_455 ? S1 Fe10 Fe11 52.88(18) 1_455 1_455 ? S10 Fe10 Fe11 116.6(2) 1_455 1_455 ? S19 Fe10 Fe3 52.93(19) 1_455 1_455 ? S5 Fe10 Fe3 132.4(3) . 1_455 ? S2 Fe10 Fe3 126.7(3) 1_455 1_455 ? S20 Fe10 Fe3 53.0(2) 1_455 1_455 ? S1 Fe10 Fe3 117.0(3) 1_455 1_455 ? S10 Fe10 Fe3 55.2(2) 1_455 1_455 ? Fe11 Fe10 Fe3 169.5(2) 1_455 1_455 ? S4 Fe11 S1 98.8(2) . . ? S4 Fe11 S18 90.2(3) . 1_655 ? S1 Fe11 S18 95.1(2) . 1_655 ? S4 Fe11 S2 94.0(2) . . ? S1 Fe11 S2 89.4(3) . . ? S18 Fe11 S2 173.3(2) 1_655 . ? S4 Fe11 S5 171.3(3) . 1_655 ? S1 Fe11 S5 89.6(2) . 1_655 ? S18 Fe11 S5 86.7(2) 1_655 1_655 ? S2 Fe11 S5 88.4(2) . 1_655 ? S4 Fe11 S14 88.0(3) . 1_656 ? S1 Fe11 S14 172.7(3) . 1_656 ? S18 Fe11 S14 87.7(3) 1_655 1_656 ? S2 Fe11 S14 87.3(2) . 1_656 ? S5 Fe11 S14 83.8(2) 1_655 1_656 ? S4 Fe11 Fe10 134.6(3) . 1_655 ? S1 Fe11 Fe10 56.01(19) . 1_655 ? S18 Fe11 Fe10 125.7(3) 1_655 1_655 ? S2 Fe11 Fe10 53.6(2) . 1_655 ? S5 Fe11 Fe10 52.81(17) 1_655 1_655 ? S14 Fe11 Fe10 117.0(2) 1_656 1_655 ? S4 Fe11 Fe17 53.72(19) . . ? S1 Fe11 Fe17 132.7(3) . . ? S18 Fe11 Fe17 53.6(2) 1_655 . ? S2 Fe11 Fe17 125.7(3) . . ? S5 Fe11 Fe17 118.4(3) 1_655 . ? S14 Fe11 Fe17 54.0(2) 1_656 . ? Fe10 Fe11 Fe17 169.88(19) 1_655 . ? S19 Fe12 S20 92.6(3) 1_554 . ? S19 Fe12 S9 92.4(3) 1_554 1_554 ? S20 Fe12 S9 91.4(3) . 1_554 ? S19 Fe12 S6 94.7(3) 1_554 1_655 ? S20 Fe12 S6 89.86(18) . 1_655 ? S9 Fe12 S6 172.8(3) 1_554 1_655 ? S19 Fe12 S2 95.2(3) 1_554 1_554 ? S20 Fe12 S2 172.1(4) . 1_554 ? S9 Fe12 S2 89.65(18) 1_554 1_554 ? S6 Fe12 S2 88.2(3) 1_655 1_554 ? S19 Fe12 S1 177.1(4) 1_554 . ? S20 Fe12 S1 85.2(2) . . ? S9 Fe12 S1 85.8(2) 1_554 . ? S6 Fe12 S1 87.2(2) 1_655 . ? S2 Fe12 S1 87.0(2) 1_554 . ? S19 Fe12 Fe19 54.5(4) 1_554 1_554 ? S20 Fe12 Fe19 54.2(5) . 1_554 ? S9 Fe12 Fe19 60.1(5) 1_554 1_554 ? S6 Fe12 Fe19 125.8(5) 1_655 1_554 ? S2 Fe12 Fe19 132.4(5) 1_554 1_554 ? S1 Fe12 Fe19 122.6(5) . 1_554 ? S19 Fe12 Fe20 131.0(3) 1_554 1_655 ? S20 Fe12 Fe20 119.5(3) . 1_655 ? S9 Fe12 Fe20 120.2(3) 1_554 1_655 ? S6 Fe12 Fe20 53.36(18) 1_655 1_655 ? S2 Fe12 Fe20 53.69(18) 1_554 1_655 ? S1 Fe12 Fe20 51.85(18) . 1_655 ? Fe19 Fe12 Fe20 173.3(5) 1_554 1_655 ? S19 Fe13 S9 90.0(3) 1_454 1_554 ? S19 Fe13 S11 176.7(3) 1_454 . ? S9 Fe13 S11 93.0(2) 1_554 . ? S19 Fe13 S16 91.6(3) 1_454 1_454 ? S9 Fe13 S16 93.4(2) 1_554 1_454 ? S11 Fe13 S16 89.7(3) . 1_454 ? S19 Fe13 S3 88.6(2) 1_454 . ? S9 Fe13 S3 177.2(4) 1_554 . ? S11 Fe13 S3 88.4(3) . . ? S16 Fe13 S3 89.1(3) 1_454 . ? S19 Fe13 S10 87.9(3) 1_454 . ? S9 Fe13 S10 88.2(3) 1_554 . ? S11 Fe13 S10 90.7(3) . . ? S16 Fe13 S10 178.3(3) 1_454 . ? S3 Fe13 S10 89.3(2) . . ? S19 Fe13 Fe7 51.75(19) 1_454 1_554 ? S9 Fe13 Fe7 54.1(2) 1_554 1_554 ? S11 Fe13 Fe7 129.5(3) . 1_554 ? S16 Fe13 Fe7 124.9(3) 1_454 1_554 ? S3 Fe13 Fe7 123.3(3) . 1_554 ? S10 Fe13 Fe7 55.9(2) . 1_554 ? S19 Fe13 Fe15 125.3(3) 1_454 . ? S9 Fe13 Fe15 130.3(3) 1_554 . ? S11 Fe13 Fe15 53.2(2) . . ? S16 Fe13 Fe15 56.61(19) 1_454 . ? S3 Fe13 Fe15 52.32(19) . . ? S10 Fe13 Fe15 122.5(3) . . ? Fe7 Fe13 Fe15 175.6(2) 1_554 . ? S8 Fe14 S3 93.7(3) . 1_656 ? S8 Fe14 S11 92.1(3) . 1_556 ? S3 Fe14 S11 92.2(3) 1_656 1_556 ? S8 Fe14 S12 95.5(3) . . ? S3 Fe14 S12 91.53(18) 1_656 . ? S11 Fe14 S12 171.3(4) 1_556 . ? S8 Fe14 S13 93.3(3) . 1_455 ? S3 Fe14 S13 172.9(4) 1_656 1_455 ? S11 Fe14 S13 88.36(19) 1_556 1_455 ? S12 Fe14 S13 87.0(3) . 1_455 ? S8 Fe14 S7 177.4(2) . 1_556 ? S3 Fe14 S7 87.4(3) 1_656 1_556 ? S11 Fe14 S7 85.5(3) 1_556 1_556 ? S12 Fe14 S7 86.8(3) . 1_556 ? S13 Fe14 S7 85.6(2) 1_455 1_556 ? S8 Fe14 Fe19 58.7(5) . . ? S3 Fe14 Fe19 53.8(5) 1_656 . ? S11 Fe14 Fe19 57.5(5) 1_556 . ? S12 Fe14 Fe19 130.6(5) . . ? S13 Fe14 Fe19 131.5(5) 1_455 . ? S7 Fe14 Fe19 120.5(6) 1_556 . ? S8 Fe14 Fe17 128.0(3) . 2_657 ? S3 Fe14 Fe17 122.5(3) 1_656 2_657 ? S11 Fe14 Fe17 119.2(3) 1_556 2_657 ? S12 Fe14 Fe17 52.42(18) . 2_657 ? S13 Fe14 Fe17 51.62(18) 1_455 2_657 ? S7 Fe14 Fe17 52.79(19) 1_556 2_657 ? Fe19 Fe14 Fe17 173.2(6) . 2_657 ? S15 Fe15 S3 97.6(2) . . ? S15 Fe15 S11 96.8(2) . . ? S3 Fe15 S11 89.4(3) . . ? S15 Fe15 S12 91.3(3) . 1_454 ? S3 Fe15 S12 90.94(17) . 1_454 ? S11 Fe15 S12 171.8(3) . 1_454 ? S15 Fe15 S13 91.3(3) . 1_454 ? S3 Fe15 S13 171.1(3) . 1_454 ? S11 Fe15 S13 88.91(17) . 1_454 ? S12 Fe15 S13 89.5(3) 1_454 1_454 ? S15 Fe15 S16 174.3(3) . 1_454 ? S3 Fe15 S16 87.1(2) . 1_454 ? S11 Fe15 S16 86.5(2) . 1_454 ? S12 Fe15 S16 85.3(2) 1_454 1_454 ? S13 Fe15 S16 84.1(2) 1_454 1_454 ? S15 Fe15 Fe9 56.19(19) . 2_556 ? S3 Fe15 Fe9 131.9(2) . 2_556 ? S11 Fe15 Fe9 129.3(2) . 2_556 ? S12 Fe15 Fe9 55.0(2) 1_454 2_556 ? S13 Fe15 Fe9 54.50(19) 1_454 2_556 ? S16 Fe15 Fe9 118.2(3) 1_454 2_556 ? S15 Fe15 Fe13 133.3(3) . . ? S3 Fe15 Fe13 53.85(19) . . ? S11 Fe15 Fe13 53.13(19) . . ? S12 Fe15 Fe13 121.3(2) 1_454 . ? S13 Fe15 Fe13 118.8(2) 1_454 . ? S16 Fe15 Fe13 52.29(19) 1_454 . ? Fe9 Fe15 Fe13 170.3(3) 2_556 . ? S8 Fe16 S15 100.87(19) 1_655 1_655 ? S8 Fe16 S3 90.7(3) 1_655 1_655 ? S15 Fe16 S3 97.2(2) 1_655 1_655 ? S8 Fe16 S13 93.1(2) 1_655 . ? S15 Fe16 S13 89.3(3) 1_655 . ? S3 Fe16 S13 171.78(19) 1_655 . ? S8 Fe16 S7 169.7(3) 1_655 . ? S15 Fe16 S7 89.4(3) 1_655 . ? S3 Fe16 S7 87.6(2) 1_655 . ? S13 Fe16 S7 87.3(2) . . ? S8 Fe16 S16 88.1(3) 1_655 . ? S15 Fe16 S16 169.4(3) 1_655 . ? S3 Fe16 S16 88.3(2) 1_655 . ? S13 Fe16 S16 84.6(2) . . ? S7 Fe16 S16 81.73(17) . . ? S8 Fe16 Fe18 54.39(18) 1_655 1_655 ? S15 Fe16 Fe18 136.5(2) 1_655 1_655 ? S3 Fe16 Fe18 54.0(2) 1_655 1_655 ? S13 Fe16 Fe18 123.4(3) . 1_655 ? S7 Fe16 Fe18 117.2(2) . 1_655 ? S16 Fe16 Fe18 53.77(19) . 1_655 ? S8 Fe16 Fe8 133.8(2) 1_655 . ? S15 Fe16 Fe8 55.22(18) 1_655 . ? S3 Fe16 Fe8 127.7(3) 1_655 . ? S13 Fe16 Fe8 52.80(19) . . ? S7 Fe16 Fe8 53.4(2) . . ? S16 Fe16 Fe8 114.3(2) . . ? Fe18 Fe16 Fe8 167.65(17) 1_655 . ? S13 Fe17 S4 178.5(3) 2_747 . ? S13 Fe17 S18 92.7(2) 2_747 1_655 ? S4 Fe17 S18 88.8(3) . 1_655 ? S13 Fe17 S12 89.3(3) 2_747 2_647 ? S4 Fe17 S12 89.2(2) . 2_647 ? S18 Fe17 S12 177.6(4) 1_655 2_647 ? S13 Fe17 S7 88.8(3) 2_747 2_646 ? S4 Fe17 S7 91.0(2) . 2_646 ? S18 Fe17 S7 92.8(2) 1_655 2_646 ? S12 Fe17 S7 88.7(3) 2_647 2_646 ? S13 Fe17 S14 91.8(2) 2_747 1_656 ? S4 Fe17 S14 88.3(3) . 1_656 ? S18 Fe17 S14 88.6(3) 1_655 1_656 ? S12 Fe17 S14 89.9(2) 2_647 1_656 ? S7 Fe17 S14 178.4(2) 2_646 1_656 ? S13 Fe17 Fe11 128.8(3) 2_747 . ? S4 Fe17 Fe11 52.34(19) . . ? S18 Fe17 Fe11 53.2(2) 1_655 . ? S12 Fe17 Fe11 124.4(3) 2_647 . ? S7 Fe17 Fe11 124.8(3) 2_646 . ? S14 Fe17 Fe11 55.7(2) 1_656 . ? S13 Fe17 Fe14 54.15(19) 2_747 2_647 ? S4 Fe17 Fe14 124.7(3) . 2_647 ? S18 Fe17 Fe14 129.4(3) 1_655 2_647 ? S12 Fe17 Fe14 53.0(2) 2_647 2_647 ? S7 Fe17 Fe14 54.8(2) 2_646 2_647 ? S14 Fe17 Fe14 124.6(3) 1_656 2_647 ? Fe11 Fe17 Fe14 176.82(19) . 2_647 ? S20 Fe18 S3 93.7(2) 1_455 . ? S20 Fe18 S9 89.2(3) 1_455 . ? S3 Fe18 S9 176.5(2) . . ? S20 Fe18 S8 176.0(4) 1_455 . ? S3 Fe18 S8 88.9(3) . . ? S9 Fe18 S8 88.2(2) . . ? S20 Fe18 S16 94.7(2) 1_455 1_455 ? S3 Fe18 S16 89.5(3) . 1_455 ? S9 Fe18 S16 92.4(2) . 1_455 ? S8 Fe18 S16 88.4(3) . 1_455 ? S20 Fe18 S10 89.1(3) 1_455 . ? S3 Fe18 S10 90.2(2) . . ? S9 Fe18 S10 87.7(3) . . ? S8 Fe18 S10 87.8(2) . . ? S16 Fe18 S10 176.3(3) 1_455 . ? S20 Fe18 Fe16 131.4(3) 1_455 1_455 ? S3 Fe18 Fe16 53.3(2) . 1_455 ? S9 Fe18 Fe16 125.7(3) . 1_455 ? S8 Fe18 Fe16 52.59(19) . 1_455 ? S16 Fe18 Fe16 56.06(19) 1_455 1_455 ? S10 Fe18 Fe16 121.1(3) . 1_455 ? S20 Fe18 Fe5 53.1(2) 1_455 . ? S3 Fe18 Fe5 127.8(3) . . ? S9 Fe18 Fe5 52.9(2) . . ? S8 Fe18 Fe5 122.9(3) . . ? S16 Fe18 Fe5 127.2(3) 1_455 . ? S10 Fe18 Fe5 55.5(2) . . ? Fe16 Fe18 Fe5 175.3(2) 1_455 . ? S3 Fe19 S11 95.7(8) 1_656 1_556 ? S3 Fe19 S8 95.1(7) 1_656 . ? S11 Fe19 S8 90.7(8) 1_556 . ? S3 Fe19 S19 92.3(8) 1_656 . ? S11 Fe19 S19 171.3(10) 1_556 . ? S8 Fe19 S19 85.4(7) . . ? S3 Fe19 S20 97.0(9) 1_656 1_556 ? S11 Fe19 S20 92.1(7) 1_556 1_556 ? S8 Fe19 S20 167.3(9) . 1_556 ? S19 Fe19 S20 90.1(8) . 1_556 ? S3 Fe19 Fe14 58.5(5) 1_656 . ? S11 Fe19 Fe14 57.9(5) 1_556 . ? S8 Fe19 Fe14 56.1(5) . . ? S19 Fe19 Fe14 124.8(8) . . ? S20 Fe19 Fe14 134.9(9) 1_556 . ? S3 Fe19 S9 176.6(10) 1_656 . ? S11 Fe19 S9 87.0(7) 1_556 . ? S8 Fe19 S9 82.8(7) . . ? S19 Fe19 S9 84.9(6) . . ? S20 Fe19 S9 85.0(5) 1_556 . ? Fe14 Fe19 S9 121.8(10) . . ? S3 Fe19 Fe12 127.5(10) 1_656 1_556 ? S11 Fe19 Fe12 123.7(7) 1_556 1_556 ? S8 Fe19 Fe12 115.3(8) . 1_556 ? S19 Fe19 Fe12 52.1(5) . 1_556 ? S20 Fe19 Fe12 53.4(4) 1_556 1_556 ? Fe14 Fe19 Fe12 171.3(10) . 1_556 ? S9 Fe19 Fe12 51.8(4) . 1_556 ? S17 Fe20 S1 94.4(2) 1_454 1_455 ? S17 Fe20 S18 89.8(3) 1_454 . ? S1 Fe20 S18 95.4(2) 1_455 . ? S17 Fe20 S6 174.8(3) 1_454 . ? S1 Fe20 S6 90.4(3) 1_455 . ? S18 Fe20 S6 91.82(19) . . ? S17 Fe20 S2 89.31(19) 1_454 1_454 ? S1 Fe20 S2 90.0(3) 1_455 1_454 ? S18 Fe20 S2 174.6(3) . 1_454 ? S6 Fe20 S2 88.6(3) . 1_454 ? S17 Fe20 S14 87.2(2) 1_454 . ? S1 Fe20 S14 176.7(3) 1_455 . ? S18 Fe20 S14 87.6(3) . . ? S6 Fe20 S14 88.0(2) . . ? S2 Fe20 S14 87.1(2) 1_454 . ? S17 Fe20 Fe6 51.83(19) 1_454 2_546 ? S1 Fe20 Fe6 127.7(3) 1_455 2_546 ? S18 Fe20 Fe6 53.3(2) . 2_546 ? S6 Fe20 Fe6 126.1(3) . 2_546 ? S2 Fe20 Fe6 122.6(2) 1_454 2_546 ? S14 Fe20 Fe6 55.4(2) . 2_546 ? S17 Fe20 Fe12 127.9(2) 1_454 1_455 ? S1 Fe20 Fe12 55.82(19) 1_455 1_455 ? S18 Fe20 Fe12 130.1(2) . 1_455 ? S6 Fe20 Fe12 53.75(19) . 1_455 ? S2 Fe20 Fe12 53.87(19) 1_454 1_455 ? S14 Fe20 Fe12 121.0(3) . 1_455 ? Fe6 Fe20 Fe12 175.9(2) 2_546 1_455 ? Fe20 S1 Fe11 84.8(3) 1_655 . ? Fe20 S1 Fe4 85.8(3) 1_655 . ? Fe11 S1 Fe4 80.5(2) . . ? Fe20 S1 Fe10 128.7(2) 1_655 1_655 ? Fe11 S1 Fe10 71.12(18) . 1_655 ? Fe4 S1 Fe10 130.9(2) . 1_655 ? Fe20 S1 Fe7 128.7(2) 1_655 1_554 ? Fe11 S1 Fe7 132.17(19) . 1_554 ? Fe4 S1 Fe7 70.97(17) . 1_554 ? Fe10 S1 Fe7 99.8(3) 1_655 1_554 ? Fe20 S1 Fe12 72.33(16) 1_655 . ? Fe11 S1 Fe12 134.1(2) . . ? Fe4 S1 Fe12 134.5(2) . . ? Fe10 S1 Fe12 92.7(3) 1_655 . ? Fe7 S1 Fe12 92.1(3) 1_554 . ? Fe5 S2 Fe10 96.1(3) . 1_655 ? Fe5 S2 Fe20 126.9(2) . 1_656 ? Fe10 S2 Fe20 128.6(2) 1_655 1_656 ? Fe5 S2 Fe11 129.7(3) . . ? Fe10 S2 Fe11 71.71(16) 1_655 . ? Fe20 S2 Fe11 94.6(3) 1_656 . ? Fe5 S2 Fe12 89.6(3) . 1_556 ? Fe10 S2 Fe12 82.5(3) 1_655 1_556 ? Fe20 S2 Fe12 72.44(16) 1_656 1_556 ? Fe11 S2 Fe12 134.0(2) . 1_556 ? Fe5 S2 Fe2 71.4(2) . . ? Fe10 S2 Fe2 133.9(3) 1_655 . ? Fe20 S2 Fe2 90.3(3) 1_656 . ? Fe11 S2 Fe2 82.8(3) . . ? Fe12 S2 Fe2 139.2(2) 1_556 . ? Fe19 S3 Fe14 67.7(6) 1_454 1_454 ? Fe19 S3 Fe15 137.3(6) 1_454 . ? Fe14 S3 Fe15 90.2(3) 1_454 . ? Fe19 S3 Fe16 134.0(6) 1_454 1_455 ? Fe14 S3 Fe16 95.4(3) 1_454 1_455 ? Fe15 S3 Fe16 81.9(3) . 1_455 ? Fe19 S3 Fe18 86.4(6) 1_454 . ? Fe14 S3 Fe18 130.5(2) 1_454 . ? Fe15 S3 Fe18 132.7(2) . . ? Fe16 S3 Fe18 72.68(18) 1_455 . ? Fe19 S3 Fe13 91.1(7) 1_454 . ? Fe14 S3 Fe13 127.9(2) 1_454 . ? Fe15 S3 Fe13 73.83(16) . . ? Fe16 S3 Fe13 129.1(2) 1_455 . ? Fe18 S3 Fe13 92.1(3) . . ? Fe2 S4 Fe4 85.8(3) . . ? Fe2 S4 Fe11 88.1(4) . . ? Fe4 S4 Fe11 82.1(3) . . ? Fe2 S4 Fe9 67.8(3) . . ? Fe4 S4 Fe9 134.0(2) . . ? Fe11 S4 Fe9 131.1(2) . . ? Fe2 S4 Fe17 133.8(3) . . ? Fe4 S4 Fe17 131.2(2) . . ? Fe11 S4 Fe17 73.94(16) . . ? Fe9 S4 Fe17 92.5(3) . . ? Fe2 S4 Fe8 133.4(2) . 2_646 ? Fe4 S4 Fe8 72.40(18) . 2_646 ? Fe11 S4 Fe8 127.2(2) . 2_646 ? Fe9 S4 Fe8 98.5(3) . 2_646 ? Fe17 S4 Fe8 89.2(3) . 2_646 ? Fe7 S5 Fe5 85.1(3) . . ? Fe7 S5 Fe10 78.1(2) . . ? Fe5 S5 Fe10 85.8(3) . . ? Fe7 S5 Fe11 130.99(19) . 1_455 ? Fe5 S5 Fe11 129.3(2) . 1_455 ? Fe10 S5 Fe11 72.24(17) . 1_455 ? Fe7 S5 Fe4 72.22(17) . 1_556 ? Fe5 S5 Fe4 129.6(2) . 1_556 ? Fe10 S5 Fe4 129.8(2) . 1_556 ? Fe11 S5 Fe4 98.3(3) 1_455 1_556 ? Fe7 S5 Fe2 135.6(3) . . ? Fe5 S5 Fe2 71.1(2) . . ? Fe10 S5 Fe2 134.0(3) . . ? Fe11 S5 Fe2 92.1(3) 1_455 . ? Fe4 S5 Fe2 94.5(3) 1_556 . ? Fe5 S6 Fe2 72.3(2) . . ? Fe5 S6 Fe4 129.7(2) . . ? Fe2 S6 Fe4 82.4(3) . . ? Fe5 S6 Fe20 126.3(2) . . ? Fe2 S6 Fe20 87.8(3) . . ? Fe4 S6 Fe20 94.4(3) . . ? Fe5 S6 Fe7 96.7(3) . 1_554 ? Fe2 S6 Fe7 135.4(3) . 1_554 ? Fe4 S6 Fe7 71.91(16) . 1_554 ? Fe20 S6 Fe7 129.1(2) . 1_554 ? Fe5 S6 Fe12 89.6(3) . 1_455 ? Fe2 S6 Fe12 138.2(2) . 1_455 ? Fe4 S6 Fe12 134.5(2) . 1_455 ? Fe20 S6 Fe12 72.89(16) . 1_455 ? Fe7 S6 Fe12 82.8(3) 1_554 1_455 ? Fe6 S7 Fe8 80.1(3) . . ? Fe6 S7 Fe17 85.8(3) . 2_656 ? Fe8 S7 Fe17 88.1(3) . 2_656 ? Fe6 S7 Fe16 133.0(2) . . ? Fe8 S7 Fe16 71.62(17) . . ? Fe17 S7 Fe16 128.6(2) 2_656 . ? Fe6 S7 Fe1 71.54(19) . . ? Fe8 S7 Fe1 130.5(2) . . ? Fe17 S7 Fe1 127.9(2) 2_656 . ? Fe16 S7 Fe1 99.5(3) . . ? Fe6 S7 Fe14 135.8(2) . 1_554 ? Fe8 S7 Fe14 135.0(3) . 1_554 ? Fe17 S7 Fe14 72.40(18) 2_656 1_554 ? Fe16 S7 Fe14 89.3(3) . 1_554 ? Fe1 S7 Fe14 91.9(3) . 1_554 ? Fe14 S8 Fe16 89.2(3) . 1_455 ? Fe14 S8 Fe1 86.5(3) . . ? Fe16 S8 Fe1 79.1(2) 1_455 . ? Fe14 S8 Fe3 129.0(2) . . ? Fe16 S8 Fe3 129.7(2) 1_455 . ? Fe1 S8 Fe3 73.16(18) . . ? Fe14 S8 Fe19 65.1(5) . . ? Fe16 S8 Fe19 136.0(6) 1_455 . ? Fe1 S8 Fe19 130.2(5) . . ? Fe3 S8 Fe19 93.2(6) . . ? Fe14 S8 Fe18 132.2(2) . . ? Fe16 S8 Fe18 73.02(17) 1_455 . ? Fe1 S8 Fe18 130.4(2) . . ? Fe3 S8 Fe18 94.3(3) . . ? Fe19 S8 Fe18 97.6(5) . . ? Fe13 S9 Fe18 87.7(3) 1_556 . ? Fe13 S9 Fe5 132.0(3) 1_556 . ? Fe18 S9 Fe5 74.33(19) . . ? Fe13 S9 Fe12 132.6(3) 1_556 1_556 ? Fe18 S9 Fe12 130.4(2) . 1_556 ? Fe5 S9 Fe12 90.1(3) . 1_556 ? Fe13 S9 Fe7 73.09(19) 1_556 . ? Fe18 S9 Fe7 127.0(2) . . ? Fe5 S9 Fe7 82.9(3) . . ? Fe12 S9 Fe7 96.0(3) 1_556 . ? Fe13 S9 Fe19 87.0(6) 1_556 . ? Fe18 S9 Fe19 91.3(6) . . ? Fe5 S9 Fe19 136.2(5) . . ? Fe12 S9 Fe19 68.0(5) 1_556 . ? Fe7 S9 Fe19 134.6(5) . . ? Fe18 S10 Fe3 89.8(3) . . ? Fe18 S10 Fe13 88.4(3) . . ? Fe3 S10 Fe13 87.1(3) . . ? Fe18 S10 Fe10 129.3(2) . 1_655 ? Fe3 S10 Fe10 69.23(18) . 1_655 ? Fe13 S10 Fe10 133.3(2) . 1_655 ? Fe18 S10 Fe7 127.6(2) . 1_554 ? Fe3 S10 Fe7 133.1(2) . 1_554 ? Fe13 S10 Fe7 69.28(18) . 1_554 ? Fe10 S10 Fe7 97.7(3) 1_655 1_554 ? Fe18 S10 Fe5 70.7(2) . . ? Fe3 S10 Fe5 132.4(2) . . ? Fe13 S10 Fe5 133.0(2) . . ? Fe10 S10 Fe5 89.9(3) 1_655 . ? Fe7 S10 Fe5 90.5(3) 1_554 . ? Fe19 S11 Fe14 64.6(4) 1_554 1_554 ? Fe19 S11 Fe13 93.1(5) 1_554 . ? Fe14 S11 Fe13 127.7(2) 1_554 . ? Fe19 S11 Fe3 87.6(6) 1_554 . ? Fe14 S11 Fe3 130.6(2) 1_554 . ? Fe13 S11 Fe3 91.5(3) . . ? Fe19 S11 Fe15 138.6(6) 1_554 . ? Fe14 S11 Fe15 92.5(3) 1_554 . ? Fe13 S11 Fe15 73.63(16) . . ? Fe3 S11 Fe15 130.8(2) . . ? Fe19 S11 Fe1 132.2(5) 1_554 . ? Fe14 S11 Fe1 96.8(3) 1_554 . ? Fe13 S11 Fe1 129.0(2) . . ? Fe3 S11 Fe1 71.87(18) . . ? Fe15 S11 Fe1 81.8(3) . . ? Fe17 S12 Fe15 127.8(2) 2_657 1_656 ? Fe17 S12 Fe1 127.5(2) 2_657 . ? Fe15 S12 Fe1 96.9(3) 1_656 . ? Fe17 S12 Fe14 74.57(19) 2_657 . ? Fe15 S12 Fe14 87.3(3) 1_656 . ? Fe1 S12 Fe14 82.9(3) . . ? Fe17 S12 Fe6 92.8(3) 2_657 . ? Fe15 S12 Fe6 130.2(3) 1_656 . ? Fe1 S12 Fe6 71.73(17) . . ? Fe14 S12 Fe6 135.9(2) . . ? Fe17 S12 Fe9 89.9(3) 2_657 2_657 ? Fe15 S12 Fe9 71.60(18) 1_656 2_657 ? Fe1 S12 Fe9 134.3(3) . 2_657 ? Fe14 S12 Fe9 137.9(2) . 2_657 ? Fe6 S12 Fe9 82.6(3) . 2_657 ? Fe17 S13 Fe8 90.8(3) 2_757 . ? Fe17 S13 Fe15 127.9(2) 2_757 1_656 ? Fe8 S13 Fe15 130.0(2) . 1_656 ? Fe17 S13 Fe16 128.4(2) 2_757 . ? Fe8 S13 Fe16 72.38(18) . . ? Fe15 S13 Fe16 97.6(3) 1_656 . ? Fe17 S13 Fe9 87.5(3) 2_757 2_657 ? Fe8 S13 Fe9 81.2(3) . 2_657 ? Fe15 S13 Fe9 71.8(2) 1_656 2_657 ? Fe16 S13 Fe9 134.4(2) . 2_657 ? Fe17 S13 Fe14 74.23(17) 2_757 1_655 ? Fe8 S13 Fe14 134.7(3) . 1_655 ? Fe15 S13 Fe14 90.2(3) 1_656 1_655 ? Fe16 S13 Fe14 83.9(3) . 1_655 ? Fe9 S13 Fe14 138.4(2) 2_657 1_655 ? Fe17 S14 Fe8 86.7(3) 1_454 2_646 ? Fe17 S14 Fe11 70.32(17) 1_454 1_454 ? Fe8 S14 Fe11 129.1(2) 2_646 1_454 ? Fe17 S14 Fe20 133.77(19) 1_454 . ? Fe8 S14 Fe20 133.9(2) 2_646 . ? Fe11 S14 Fe20 90.9(3) 1_454 . ? Fe17 S14 Fe4 132.6(2) 1_454 . ? Fe8 S14 Fe4 68.30(14) 2_646 . ? Fe11 S14 Fe4 94.5(3) 1_454 . ? Fe20 S14 Fe4 89.3(3) . . ? Fe17 S14 Fe6 89.6(3) 1_454 2_546 ? Fe8 S14 Fe6 94.6(3) 2_646 2_546 ? Fe11 S14 Fe6 128.53(19) 1_454 2_546 ? Fe20 S14 Fe6 69.34(17) . 2_546 ? Fe4 S14 Fe6 130.4(2) . 2_546 ? Fe15 S15 Fe1 84.2(3) . . ? Fe15 S15 Fe16 83.0(3) . 1_455 ? Fe1 S15 Fe16 79.0(2) . 1_455 ? Fe15 S15 Fe6 129.3(2) . . ? Fe1 S15 Fe6 72.80(18) . . ? Fe16 S15 Fe6 132.9(2) 1_455 . ? Fe15 S15 Fe8 130.4(2) . 1_455 ? Fe1 S15 Fe8 130.2(2) . 1_455 ? Fe16 S15 Fe8 72.83(18) 1_455 1_455 ? Fe6 S15 Fe8 97.8(3) . 1_455 ? Fe15 S15 Fe9 72.41(19) . 2_556 ? Fe1 S15 Fe9 133.7(3) . 2_556 ? Fe16 S15 Fe9 134.2(3) 1_455 2_556 ? Fe6 S15 Fe9 91.7(3) . 2_556 ? Fe8 S15 Fe9 94.4(3) 1_455 2_556 ? Fe13 S16 Fe18 86.5(3) 1_656 1_655 ? Fe13 S16 Fe3 87.0(3) 1_656 . ? Fe18 S16 Fe3 84.3(3) 1_655 . ? Fe13 S16 Fe16 129.4(2) 1_656 . ? Fe18 S16 Fe16 70.17(18) 1_655 . ? Fe3 S16 Fe16 131.8(2) . . ? Fe13 S16 Fe1 129.4(2) 1_656 . ? Fe18 S16 Fe1 132.1(2) 1_655 . ? Fe3 S16 Fe1 69.58(16) . . ? Fe16 S16 Fe1 97.9(3) . . ? Fe13 S16 Fe15 71.10(17) 1_656 1_656 ? Fe18 S16 Fe15 134.08(19) 1_655 1_656 ? Fe3 S16 Fe15 131.7(2) . 1_656 ? Fe16 S16 Fe15 93.5(2) . 1_656 ? Fe1 S16 Fe15 91.6(3) . 1_656 ? Fe9 S17 Fe8 86.2(3) . 2_647 ? Fe9 S17 Fe6 88.7(3) . 2_647 ? Fe8 S17 Fe6 83.2(3) 2_647 2_647 ? Fe9 S17 Fe20 135.3(3) . 1_656 ? Fe8 S17 Fe20 131.2(2) 2_647 1_656 ? Fe6 S17 Fe20 75.03(16) 2_647 1_656 ? Fe9 S17 Fe4 134.3(2) . 1_556 ? Fe8 S17 Fe4 73.48(19) 2_647 1_556 ? Fe6 S17 Fe4 127.3(2) 2_647 1_556 ? Fe20 S17 Fe4 85.9(3) 1_656 1_556 ? Fe9 S17 Fe2 67.1(3) . . ? Fe8 S17 Fe2 133.1(3) 2_647 . ? Fe6 S17 Fe2 131.0(3) 2_647 . ? Fe20 S17 Fe2 92.6(3) 1_656 . ? Fe4 S17 Fe2 97.8(3) 1_556 . ? Fe11 S18 Fe20 84.5(3) 1_455 . ? Fe11 S18 Fe9 131.8(2) 1_455 . ? Fe20 S18 Fe9 135.2(3) . . ? Fe11 S18 Fe6 126.21(19) 1_455 2_546 ? Fe20 S18 Fe6 73.58(18) . 2_546 ? Fe9 S18 Fe6 95.5(3) . 2_546 ? Fe11 S18 Fe2 95.7(3) 1_455 . ? Fe20 S18 Fe2 88.4(3) . . ? Fe9 S18 Fe2 66.0(2) . . ? Fe6 S18 Fe2 130.9(3) 2_546 . ? Fe11 S18 Fe17 73.21(18) 1_455 1_455 ? Fe20 S18 Fe17 132.5(2) . 1_455 ? Fe9 S18 Fe17 88.5(3) . 1_455 ? Fe6 S18 Fe17 86.5(3) 2_546 1_455 ? Fe2 S18 Fe17 134.3(3) . 1_455 ? Fe7 S19 Fe12 86.8(3) 1_655 1_556 ? Fe7 S19 Fe10 79.4(3) 1_655 1_655 ? Fe12 S19 Fe10 85.9(3) 1_556 1_655 ? Fe7 S19 Fe3 129.3(3) 1_655 . ? Fe12 S19 Fe3 132.7(2) 1_556 . ? Fe10 S19 Fe3 74.58(19) 1_655 . ? Fe7 S19 Fe13 75.06(19) 1_655 1_656 ? Fe12 S19 Fe13 133.5(2) 1_556 1_656 ? Fe10 S19 Fe13 130.2(2) 1_655 1_656 ? Fe3 S19 Fe13 89.7(3) . 1_656 ? Fe7 S19 Fe19 132.5(6) 1_655 . ? Fe12 S19 Fe19 73.3(4) 1_556 . ? Fe10 S19 Fe19 138.9(6) 1_655 . ? Fe3 S19 Fe19 93.8(6) . . ? Fe13 S19 Fe19 88.0(5) 1_656 . ? Fe18 S20 Fe3 86.8(3) 1_655 . ? Fe18 S20 Fe12 129.1(2) 1_655 . ? Fe3 S20 Fe12 133.9(3) . . ? Fe18 S20 Fe5 74.98(19) 1_655 1_655 ? Fe3 S20 Fe5 130.9(2) . 1_655 ? Fe12 S20 Fe5 90.4(3) . 1_655 ? Fe18 S20 Fe19 82.9(5) 1_655 1_554 ? Fe3 S20 Fe19 87.3(6) . 1_554 ? Fe12 S20 Fe19 72.4(5) . 1_554 ? Fe5 S20 Fe19 133.2(6) 1_655 1_554 ? Fe18 S20 Fe10 128.2(2) 1_655 1_655 ? Fe3 S20 Fe10 72.6(2) . 1_655 ? Fe12 S20 Fe10 97.0(3) . 1_655 ? Fe5 S20 Fe10 83.7(3) 1_655 1_655 ? Fe19 S20 Fe10 140.2(5) 1_554 1_655 ?