data_Po5C_120K_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          824.30 
 
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                    6.8673(4) 
_cell_length_b                    28.6536(9) 
_cell_length_c                    6.8592(4) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  119.975(7) 
_cell_angle_gamma                 90.00 
_cell_volume                      1169.18(10) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     120.0 
_cell_measurement_reflns_used   12660
_cell_measurement_theta_min     2.8378
_cell_measurement_theta_max     30.4677
 
_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     4.683 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1579 
_exptl_absorpt_coefficient_mu     12.586 
_exptl_absorpt_correction_type     'analytical' 
_exptl_absorpt_correction_T_min      0.288
_exptl_absorpt_correction_T_max     0.525
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.41 (release 13-09-2010 CrysAlis171 .NET)
(compiled Sep 13 2010,14:28:38)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
; 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       120.0
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source 'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator 'mirror'
_diffrn_measurement_device_type 'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method        '\w scans'
_diffrn_detector_area_resol_mean  10.3693 
_diffrn_standards_number          . 
_diffrn_standards_interval_count  . 
_diffrn_standards_interval_time   . 
_diffrn_standards_decay_%         . 
_diffrn_reflns_number             28580 
_diffrn_reflns_av_R_equivalents   0.0207 
_diffrn_reflns_av_sigmaI/netI     0.0167 
_diffrn_reflns_limit_h_min        -9 
_diffrn_reflns_limit_h_max        9 
_diffrn_reflns_limit_k_min        -40 
_diffrn_reflns_limit_k_max        40 
_diffrn_reflns_limit_l_min        -9 
_diffrn_reflns_limit_l_max        9 
_diffrn_reflns_theta_min          2.84 
_diffrn_reflns_theta_max          30.54
_diffrn_measured_fraction_theta_max    0.999 
_reflns_number_total              7121 
_reflns_number_gt                 5727 
_reflns_threshold_expression      >2\s(I) 
 
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.41 (release 13-09-2010 CrysAlis171 .NET)
(compiled Sep 13 2010,14:28:38)
;
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.41 (release 13-09-2010 CrysAlis171 .NET)
(compiled Sep 13 2010,14:28:38)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.41 (release 13-09-2010 CrysAlis171 .NET)
(compiled Sep 13 2010,14:28:38)
;
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 2008)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 
 
_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^)+(0.0138P)^2^+0.4767P] 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        0.00045(2) 
_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    0.47(4) 
_refine_ls_number_reflns          7121 
_refine_ls_number_parameters      368 
_refine_ls_number_restraints      1 
_refine_ls_R_factor_all           0.0354 
_refine_ls_R_factor_gt            0.0261 
_refine_ls_wR_factor_ref          0.0574 
_refine_ls_wR_factor_gt           0.0527 
_refine_ls_goodness_of_fit_ref    1.187 
_refine_ls_restrained_S_all       1.187 
_refine_ls_shift/su_max           0.002 
_refine_ls_shift/su_mean          0.000
_refine_diff_density_max    0.866 
_refine_diff_density_min   -0.746 
_refine_diff_density_rms    0.130  
 
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 0.46648(19) 0.21539(5) 0.7509(3) 0.0084(2) Uani 1 1 d . . . 
Fe2 Fe 0.0001(5) -0.09022(8) 0.7288(5) 0.0099(5) Uani 0.500(3) 1 d P . . 
Fe3 Fe 0.5014(4) 0.11532(6) 0.7334(3) 0.0141(2) Uani 1 1 d . . . 
Fe4 Fe 0.0191(3) -0.08458(5) 0.2765(2) 0.0110(2) Uani 1 1 d . . . 
Fe5 Fe -0.0113(2) 0.01172(4) 0.76610(19) 0.0097(2) Uani 1 1 d . . . 
Fe6 Fe 0.5269(3) 0.31543(5) 0.7506(3) 0.0108(2) Uani 1 1 d . . . 
Fe7 Fe -0.03518(18) 0.01518(5) 0.2126(2) 0.0093(2) Uani 1 1 d . . . 
Fe8 Fe 0.9841(3) 0.31513(5) 0.7582(3) 0.0101(2) Uani 1 1 d . . . 
Fe9 Fe 0.0038(5) -0.17982(8) 0.7731(5) 0.0084(5) Uani 0.496(3) 1 d P . . 
Fe10 Fe -0.4702(2) 0.01493(4) 0.7818(2) 0.0075(2) Uani 1 1 d . . . 
Fe11 Fe 0.4744(3) -0.08539(5) 0.7246(3) 0.0095(2) Uani 1 1 d . . . 
Fe12 Fe 0.5083(2) 0.01958(5) 0.2333(2) 0.0086(3) Uani 0.877(3) 1 d P . . 
Fe13 Fe 0.0110(4) 0.11568(6) 0.2556(4) 0.0128(2) Uani 1 1 d . . . 
Fe14 Fe 0.4937(2) 0.21045(5) 0.2252(3) 0.0098(3) Uani 0.878(3) 1 d P . . 
Fe15 Fe 0.01268(19) 0.21833(4) 0.2772(3) 0.0090(2) Uani 1 1 d . . . 
Fe16 Fe 0.03225(17) 0.21504(4) 0.7466(3) 0.0080(2) Uani 1 1 d . . . 
Fe17 Fe 0.4970(3) -0.18685(5) 0.7388(4) 0.0129(3) Uani 1 1 d . . . 
Fe18 Fe -0.0118(4) 0.11425(5) 0.7441(3) 0.0119(2) Uani 1 1 d . . . 
Fe19 Fe 0.4964(11) 0.1149(2) 0.2644(8) 0.0159(10) Uani 0.283(2) 1 d P . . 
Fe20 Fe -0.5049(3) -0.08322(5) 0.2569(3) 0.0126(3) Uani 1 1 d . . . 
S1 S 0.3310(2) -0.02954(6) 0.4159(3) 0.0039(3) Uani 1 1 d . . . 
S2 S 0.3322(2) -0.03473(7) 0.9162(3) 0.0053(3) Uani 1 1 d . . . 
S3 S -0.1623(2) 0.16557(8) 0.4176(2) 0.0049(3) Uani 1 1 d . . . 
S4 S 0.1645(2) -0.13736(8) 0.5816(3) 0.0067(3) Uani 1 1 d . . . 
S5 S -0.1712(2) -0.04062(7) 0.9167(3) 0.0061(3) Uani 1 1 d . . . 
S6 S -0.1697(2) -0.03387(7) 0.4155(3) 0.0049(3) Uani 1 1 d . . . 
S7 S 0.6690(2) 0.26050(7) 0.5852(2) 0.0058(3) Uani 1 1 d . . . 
S8 S 0.3320(2) 0.16087(8) 0.9126(2) 0.0071(3) Uani 1 1 d . . . 
S9 S 0.1629(3) 0.06521(7) 0.0804(3) 0.0052(3) Uani 1 1 d . . . 
S10 S 0.1641(3) 0.06239(8) 0.5809(3) 0.0057(3) Uani 1 1 d . . . 
S11 S 0.3337(2) 0.16702(8) 0.4153(2) 0.0054(3) Uani 1 1 d . . . 
S12 S 0.6688(3) 0.26564(7) 0.0844(2) 0.0057(3) Uani 1 1 d . . . 
S13 S 0.1688(3) 0.26496(7) 0.0849(2) 0.0044(3) Uani 1 1 d . . . 
S14 S -0.3378(2) -0.13449(9) 0.0812(3) 0.0056(3) Uani 1 1 d . . . 
S15 S 0.1709(2) 0.27156(7) 0.5879(2) 0.0033(3) Uani 1 1 d . . . 
S16 S 0.8355(2) 0.16862(8) 0.9169(2) 0.0049(3) Uani 1 1 d . . . 
S17 S 0.1646(2) -0.13160(8) 0.0833(3) 0.0056(3) Uani 1 1 d . . . 
S18 S -0.3416(2) -0.13465(8) 0.5790(3) 0.0058(3) Uani 1 1 d . . . 
S19 S 0.6674(3) 0.07015(8) 0.0801(3) 0.0046(3) Uani 1 1 d . . . 
S20 S 0.6658(3) 0.06412(8) 0.5814(3) 0.0052(3) 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 0.0079(4) 0.0063(5) 0.0130(4) -0.0001(4) 0.0066(3) 0.0007(4) 
Fe2 0.0157(9) 0.0047(9) 0.0087(10) 0.0001(7) 0.0056(7) 0.0024(7) 
Fe3 0.0306(4) 0.0047(4) 0.0126(5) 0.0021(5) 0.0150(4) 0.0038(3) 
Fe4 0.0186(4) 0.0057(5) 0.0103(4) -0.0009(5) 0.0083(4) -0.0004(4) 
Fe5 0.0130(4) 0.0065(6) 0.0078(4) -0.0003(4) 0.0039(3) -0.0013(4) 
Fe6 0.0111(4) 0.0061(5) 0.0139(4) -0.0002(4) 0.0052(4) 0.0007(4) 
Fe7 0.0094(4) 0.0069(5) 0.0079(4) -0.0002(4) 0.0016(3) -0.0011(4) 
Fe8 0.0179(4) 0.0035(5) 0.0115(5) 0.0003(5) 0.0094(4) 0.0004(4) 
Fe9 0.0094(8) 0.0043(8) 0.0110(10) -0.0037(7) 0.0048(7) -0.0033(6) 
Fe10 0.0103(4) 0.0025(5) 0.0086(4) 0.0006(4) 0.0038(3) 0.0005(4) 
Fe11 0.0115(4) 0.0026(5) 0.0148(4) -0.0001(4) 0.0068(4) -0.0010(4) 
Fe12 0.0068(4) 0.0069(6) 0.0089(5) 0.0008(5) 0.0015(4) -0.0002(4) 
Fe13 0.0139(4) 0.0061(5) 0.0228(5) -0.0016(4) 0.0124(4) -0.0004(3) 
Fe14 0.0131(5) 0.0072(6) 0.0137(6) -0.0006(5) 0.0101(4) -0.0005(5) 
Fe15 0.0073(3) 0.0064(5) 0.0129(5) -0.0006(4) 0.0048(3) -0.0002(4) 
Fe16 0.0107(4) 0.0030(5) 0.0113(4) -0.0001(4) 0.0064(3) 0.0003(4) 
Fe17 0.0159(5) 0.0050(5) 0.0229(5) 0.0006(4) 0.0136(4) 0.0015(4) 
Fe18 0.0145(4) 0.0045(4) 0.0102(4) 0.0001(4) 0.0012(4) -0.0014(3) 
Fe19 0.0102(13) 0.0326(19) 0.0056(14) -0.0001(16) 0.0044(11) 0.0011(12) 
Fe20 0.0121(4) 0.0055(5) 0.0137(5) -0.0011(5) 0.0016(4) -0.0025(4) 
S1 0.0037(5) 0.0026(8) 0.0055(6) 0.0001(5) 0.0022(5) -0.0002(5) 
S2 0.0045(5) 0.0089(9) 0.0029(6) -0.0002(5) 0.0021(5) 0.0001(5) 
S3 0.0048(6) 0.0060(7) 0.0046(5) 0.0013(5) 0.0029(5) -0.0001(5) 
S4 0.0045(5) 0.0110(9) 0.0040(6) -0.0002(5) 0.0017(5) -0.0009(5) 
S5 0.0048(6) 0.0106(9) 0.0030(6) 0.0004(5) 0.0021(5) -0.0002(5) 
S6 0.0039(5) 0.0068(8) 0.0039(6) -0.0001(5) 0.0019(5) 0.0003(5) 
S7 0.0040(6) 0.0091(9) 0.0036(5) 0.0006(5) 0.0014(5) 0.0008(5) 
S8 0.0047(5) 0.0138(9) 0.0031(5) 0.0005(5) 0.0022(5) 0.0002(5) 
S9 0.0055(7) 0.0048(8) 0.0054(6) -0.0001(5) 0.0027(6) 0.0015(5) 
S10 0.0050(6) 0.0102(9) 0.0018(6) 0.0002(5) 0.0016(5) 0.0000(5) 
S11 0.0048(6) 0.0076(9) 0.0040(5) 0.0010(5) 0.0023(5) 0.0009(5) 
S12 0.0045(6) 0.0088(9) 0.0037(5) -0.0002(5) 0.0019(5) 0.0006(5) 
S13 0.0037(6) 0.0059(9) 0.0035(5) -0.0001(5) 0.0017(5) -0.0002(5) 
S14 0.0042(5) 0.0071(7) 0.0054(6) 0.0007(5) 0.0023(5) 0.0010(5) 
S15 0.0043(6) 0.0009(7) 0.0046(5) 0.0003(5) 0.0021(5) 0.0007(4) 
S16 0.0047(6) 0.0074(8) 0.0035(5) -0.0009(5) 0.0026(5) -0.0015(5) 
S17 0.0040(5) 0.0074(8) 0.0056(6) 0.0008(5) 0.0024(5) 0.0004(5) 
S18 0.0039(5) 0.0112(7) 0.0024(6) -0.0004(5) 0.0015(5) 0.0013(6) 
S19 0.0040(6) 0.0055(8) 0.0040(6) -0.0004(5) 0.0018(5) 0.0005(5) 
S20 0.0046(6) 0.0071(8) 0.0036(6) -0.0001(5) 0.0019(5) 0.0002(5) 
 
_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 2.355(2) . ? 
Fe1 S15 2.3858(19) . ? 
Fe1 S11 2.440(2) . ? 
Fe1 S12 2.462(2) 1_556 ? 
Fe1 S7 2.544(2) . ? 
Fe1 S16 2.575(2) . ? 
Fe1 Fe3 2.8851(19) . ? 
Fe1 Fe6 2.8965(18) . ? 
Fe1 Fe16 2.9674(11) . ? 
Fe2 S4 2.293(3) . ? 
Fe2 S18 2.403(3) . ? 
Fe2 S17 2.419(3) 1_556 ? 
Fe2 S6 2.466(3) . ? 
Fe2 S2 2.540(3) . ? 
Fe2 S5 2.565(3) . ? 
Fe2 Fe9 2.584(3) . ? 
Fe2 Fe5 2.937(3) . ? 
Fe3 S20 2.385(2) . ? 
Fe3 S11 2.402(2) . ? 
Fe3 S19 2.433(2) 1_556 ? 
Fe3 S8 2.449(2) . ? 
Fe3 S16 2.509(2) . ? 
Fe3 S10 2.518(2) . ? 
Fe3 Fe10 2.8911(19) 1_655 ? 
Fe4 S4 2.361(2) . ? 
Fe4 S17 2.428(2) . ? 
Fe4 S6 2.436(2) . ? 
Fe4 S1 2.438(2) . ? 
Fe4 S5 2.483(2) 1_554 ? 
Fe4 S14 2.562(2) . ? 
Fe4 Fe8 2.8826(14) 2_646 ? 
Fe4 Fe7 2.8876(19) . ? 
Fe5 S5 2.378(2) . ? 
Fe5 S9 2.419(2) 1_556 ? 
Fe5 S20 2.443(2) 1_455 ? 
Fe5 S2 2.444(2) . ? 
Fe5 S6 2.462(2) . ? 
Fe5 S10 2.589(2) . ? 
Fe5 Fe18 2.9416(19) . ? 
Fe6 S17 2.383(2) 2_656 ? 
Fe6 S7 2.413(2) . ? 
Fe6 S18 2.429(2) 2_556 ? 
Fe6 S12 2.449(2) 1_556 ? 
Fe6 S15 2.465(2) . ? 
Fe6 S14 2.564(2) 2_556 ? 
Fe6 Fe20 2.9071(17) 2_556 ? 
Fe7 S19 2.371(2) 1_455 ? 
Fe7 S5 2.378(2) 1_554 ? 
Fe7 S9 2.441(2) . ? 
Fe7 S6 2.460(2) . ? 
Fe7 S1 2.531(2) . ? 
Fe7 S10 2.575(2) . ? 
Fe7 Fe13 2.896(2) . ? 
Fe7 Fe10 2.9723(13) 1_554 ? 
Fe8 S17 2.380(2) 2_656 ? 
Fe8 S13 2.420(2) 1_656 ? 
Fe8 S4 2.439(2) 2_656 ? 
Fe8 S7 2.444(2) . ? 
Fe8 S15 2.463(2) 1_655 ? 
Fe8 S14 2.554(2) 2_656 ? 
Fe8 Fe4 2.8827(14) 2_656 ? 
Fe8 Fe16 2.8925(19) 1_655 ? 
Fe9 S17 2.304(3) 1_556 ? 
Fe9 S4 2.424(3) . ? 
Fe9 S18 2.433(3) . ? 
Fe9 S13 2.451(3) 2_546 ? 
Fe9 S12 2.501(3) 2_646 ? 
Fe9 S15 2.558(3) 2_546 ? 
Fe9 Fe15 2.934(3) 2_546 ? 
Fe10 S19 2.377(2) 1_456 ? 
Fe10 S5 2.389(2) . ? 
Fe10 S2 2.443(2) 1_455 ? 
Fe10 S20 2.456(2) 1_455 ? 
Fe10 S1 2.522(2) 1_455 ? 
Fe10 S10 2.569(2) 1_455 ? 
Fe10 Fe3 2.8909(19) 1_455 ? 
Fe10 Fe11 2.9004(17) 1_455 ? 
Fe10 Fe7 2.9723(13) 1_556 ? 
Fe11 S4 2.371(2) . ? 
Fe11 S18 2.418(2) 1_655 ? 
Fe11 S1 2.435(2) . ? 
Fe11 S2 2.464(2) . ? 
Fe11 S5 2.470(2) 1_655 ? 
Fe11 S14 2.544(2) 1_656 ? 
Fe11 Fe10 2.9003(17) 1_655 ? 
Fe11 Fe17 2.9105(16) . ? 
Fe12 S19 2.355(2) . ? 
Fe12 S20 2.433(2) . ? 
Fe12 S9 2.439(2) . ? 
Fe12 S2 2.447(2) 1_554 ? 
Fe12 S6 2.457(2) 1_655 ? 
Fe12 S1 2.560(2) . ? 
Fe12 Fe19 2.743(7) . ? 
Fe12 Fe20 2.9537(19) 1_655 ? 
Fe13 S11 2.419(2) . ? 
Fe13 S9 2.424(2) . ? 
Fe13 S19 2.425(2) 1_455 ? 
Fe13 S3 2.452(2) . ? 
Fe13 S10 2.464(3) . ? 
Fe13 S16 2.521(2) 1_454 ? 
Fe13 Fe15 2.9446(19) . ? 
Fe14 S8 2.339(2) 1_554 ? 
Fe14 S3 2.421(2) 1_655 ? 
Fe14 S11 2.426(2) . ? 
Fe14 S12 2.458(2) . ? 
Fe14 S13 2.490(2) . ? 
Fe14 S7 2.575(2) . ? 
Fe14 Fe19 2.751(7) . ? 
Fe14 Fe17 2.9509(19) 2_656 ? 
Fe15 S15 2.395(2) . ? 
Fe15 S3 2.411(2) . ? 
Fe15 S11 2.415(2) . ? 
Fe15 S12 2.458(2) 1_455 ? 
Fe15 S13 2.467(2) . ? 
Fe15 S16 2.571(2) 1_454 ? 
Fe15 Fe9 2.934(3) 2_556 ? 
Fe16 S8 2.367(2) . ? 
Fe16 S15 2.398(2) . ? 
Fe16 S3 2.424(2) . ? 
Fe16 S13 2.477(2) 1_556 ? 
Fe16 S7 2.527(2) 1_455 ? 
Fe16 S16 2.557(2) 1_455 ? 
Fe16 Fe8 2.8927(19) 1_455 ? 
Fe16 Fe18 2.9030(18) . ? 
Fe17 S13 2.421(2) 2_646 ? 
Fe17 S18 2.425(2) 1_655 ? 
Fe17 S4 2.435(2) . ? 
Fe17 S7 2.446(2) 2_646 ? 
Fe17 S12 2.450(2) 2_646 ? 
Fe17 S14 2.529(2) 1_656 ? 
Fe17 Fe14 2.9509(19) 2_646 ? 
Fe18 S20 2.396(3) 1_455 ? 
Fe18 S3 2.436(2) . ? 
Fe18 S8 2.443(2) . ? 
Fe18 S9 2.443(2) 1_556 ? 
Fe18 S16 2.485(2) 1_455 ? 
Fe18 S10 2.504(2) . ? 
Fe19 S20 2.381(6) . ? 
Fe19 S11 2.390(6) . ? 
Fe19 S9 2.444(6) . ? 
Fe19 S19 2.470(5) . ? 
Fe19 S8 2.472(5) 1_554 ? 
Fe19 S3 2.500(6) 1_655 ? 
Fe20 S17 2.406(2) 1_455 ? 
Fe20 S18 2.416(2) . ? 
Fe20 S6 2.445(2) . ? 
Fe20 S2 2.456(2) 1_454 ? 
Fe20 S1 2.461(2) 1_455 ? 
Fe20 S14 2.511(2) . ? 
Fe20 Fe6 2.9070(17) 2_546 ? 
Fe20 Fe12 2.9537(19) 1_455 ? 
S1 Fe20 2.461(2) 1_655 ? 
S1 Fe10 2.522(2) 1_655 ? 
S2 Fe10 2.442(2) 1_655 ? 
S2 Fe12 2.447(2) 1_556 ? 
S2 Fe20 2.456(2) 1_656 ? 
S3 Fe14 2.421(2) 1_455 ? 
S3 Fe19 2.500(6) 1_455 ? 
S4 Fe8 2.439(2) 2_646 ? 
S5 Fe7 2.378(2) 1_556 ? 
S5 Fe11 2.470(2) 1_455 ? 
S5 Fe4 2.483(2) 1_556 ? 
S6 Fe12 2.457(2) 1_455 ? 
S7 Fe17 2.446(2) 2_656 ? 
S7 Fe16 2.527(2) 1_655 ? 
S8 Fe14 2.339(2) 1_556 ? 
S8 Fe19 2.473(5) 1_556 ? 
S9 Fe5 2.419(2) 1_554 ? 
S9 Fe18 2.443(2) 1_554 ? 
S10 Fe10 2.569(2) 1_655 ? 
S12 Fe6 2.449(2) 1_554 ? 
S12 Fe17 2.450(2) 2_656 ? 
S12 Fe15 2.458(2) 1_655 ? 
S12 Fe1 2.462(2) 1_554 ? 
S12 Fe9 2.502(3) 2_656 ? 
S13 Fe8 2.420(2) 1_454 ? 
S13 Fe17 2.421(2) 2_656 ? 
S13 Fe9 2.451(3) 2_556 ? 
S13 Fe16 2.477(2) 1_554 ? 
S14 Fe17 2.528(2) 1_454 ? 
S14 Fe11 2.544(2) 1_454 ? 
S14 Fe8 2.554(2) 2_646 ? 
S14 Fe6 2.564(2) 2_546 ? 
S15 Fe8 2.463(2) 1_455 ? 
S15 Fe9 2.558(3) 2_556 ? 
S16 Fe18 2.485(2) 1_655 ? 
S16 Fe13 2.520(2) 1_656 ? 
S16 Fe16 2.557(2) 1_655 ? 
S16 Fe15 2.571(2) 1_656 ? 
S17 Fe9 2.304(3) 1_554 ? 
S17 Fe8 2.380(2) 2_646 ? 
S17 Fe6 2.383(2) 2_646 ? 
S17 Fe20 2.406(2) 1_655 ? 
S17 Fe2 2.418(3) 1_554 ? 
S18 Fe11 2.418(2) 1_455 ? 
S18 Fe17 2.425(2) 1_455 ? 
S18 Fe6 2.429(2) 2_546 ? 
S19 Fe7 2.371(2) 1_655 ? 
S19 Fe10 2.377(2) 1_654 ? 
S19 Fe13 2.425(2) 1_655 ? 
S19 Fe3 2.433(2) 1_554 ? 
S20 Fe18 2.396(3) 1_655 ? 
S20 Fe5 2.443(2) 1_655 ? 
S20 Fe10 2.456(2) 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 103.07(7) . . ? 
S8 Fe1 S11 91.02(8) . . ? 
S15 Fe1 S11 96.42(9) . . ? 
S8 Fe1 S12 97.03(9) . 1_556 ? 
S15 Fe1 S12 89.65(7) . 1_556 ? 
S11 Fe1 S12 168.60(7) . 1_556 ? 
S8 Fe1 S7 167.85(8) . . ? 
S15 Fe1 S7 88.57(8) . . ? 
S11 Fe1 S7 84.10(8) . . ? 
S12 Fe1 S7 86.41(7) 1_556 . ? 
S8 Fe1 S16 88.70(7) . . ? 
S15 Fe1 S16 167.73(8) . . ? 
S11 Fe1 S16 86.73(7) . . ? 
S12 Fe1 S16 85.39(8) 1_556 . ? 
S7 Fe1 S16 79.93(6) . . ? 
S8 Fe1 Fe3 54.60(6) . . ? 
S15 Fe1 Fe3 136.05(10) . . ? 
S11 Fe1 Fe3 52.83(6) . . ? 
S12 Fe1 Fe3 126.87(10) 1_556 . ? 
S7 Fe1 Fe3 114.26(7) . . ? 
S16 Fe1 Fe3 54.35(6) . . ? 
S8 Fe1 Fe6 138.32(9) . . ? 
S15 Fe1 Fe6 54.61(6) . . ? 
S11 Fe1 Fe6 123.20(10) . . ? 
S12 Fe1 Fe6 53.65(6) 1_556 . ? 
S7 Fe1 Fe6 52.16(5) . . ? 
S16 Fe1 Fe6 113.93(6) . . ? 
Fe3 Fe1 Fe6 165.61(6) . . ? 
S8 Fe1 Fe16 51.24(5) . . ? 
S15 Fe1 Fe16 51.84(5) . . ? 
S11 Fe1 Fe16 95.09(5) . . ? 
S12 Fe1 Fe16 96.25(5) 1_556 . ? 
S7 Fe1 Fe16 140.18(5) . . ? 
S16 Fe1 Fe16 139.87(6) . . ? 
Fe3 Fe1 Fe16 95.76(6) . . ? 
Fe6 Fe1 Fe16 98.45(5) . . ? 
S4 Fe2 S18 95.18(11) . . ? 
S4 Fe2 S17 93.93(11) . 1_556 ? 
S18 Fe2 S17 92.06(12) . 1_556 ? 
S4 Fe2 S6 97.15(13) . . ? 
S18 Fe2 S6 92.21(12) . . ? 
S17 Fe2 S6 167.72(14) 1_556 . ? 
S4 Fe2 S2 94.38(13) . . ? 
S18 Fe2 S2 170.44(15) . . ? 
S17 Fe2 S2 87.01(11) 1_556 . ? 
S6 Fe2 S2 86.87(11) . . ? 
S4 Fe2 S5 176.32(14) . . ? 
S18 Fe2 S5 85.02(12) . . ? 
S17 Fe2 S5 82.40(11) 1_556 . ? 
S6 Fe2 S5 86.51(10) . . ? 
S2 Fe2 S5 85.43(9) . . ? 
S4 Fe2 Fe9 59.24(9) . . ? 
S18 Fe2 Fe9 58.26(11) . . ? 
S17 Fe2 Fe9 54.72(9) 1_556 . ? 
S6 Fe2 Fe9 136.52(14) . . ? 
S2 Fe2 Fe9 127.51(17) . . ? 
S5 Fe2 Fe9 118.12(14) . . ? 
S4 Fe2 Fe5 131.66(15) . . ? 
S18 Fe2 Fe5 120.09(13) . . ? 
S17 Fe2 Fe5 114.80(12) 1_556 . ? 
S6 Fe2 Fe5 53.35(7) . . ? 
S2 Fe2 Fe5 52.39(7) . . ? 
S5 Fe2 Fe5 50.67(7) . . ? 
Fe9 Fe2 Fe5 167.73(13) . . ? 
S20 Fe3 S11 95.71(8) . . ? 
S20 Fe3 S19 90.40(9) . 1_556 ? 
S11 Fe3 S19 173.50(11) . 1_556 ? 
S20 Fe3 S8 173.97(11) . . ? 
S11 Fe3 S8 89.69(8) . . ? 
S19 Fe3 S8 84.32(7) 1_556 . ? 
S20 Fe3 S16 94.59(11) . . ? 
S11 Fe3 S16 89.06(8) . . ? 
S19 Fe3 S16 88.22(11) 1_556 . ? 
S8 Fe3 S16 88.18(7) . . ? 
S20 Fe3 S10 89.21(8) . . ? 
S11 Fe3 S10 94.01(11) . . ? 
S19 Fe3 S10 88.29(8) 1_556 . ? 
S8 Fe3 S10 87.72(11) . . ? 
S16 Fe3 S10 174.86(8) . . ? 
S20 Fe3 Fe1 134.18(10) . . ? 
S11 Fe3 Fe1 54.04(6) . . ? 
S19 Fe3 Fe1 119.74(10) 1_556 . ? 
S8 Fe3 Fe1 51.62(6) . . ? 
S16 Fe3 Fe1 56.51(6) . . ? 
S10 Fe3 Fe1 122.51(13) . . ? 
S20 Fe3 Fe10 54.46(6) . 1_655 ? 
S11 Fe3 Fe10 133.81(10) . 1_655 ? 
S19 Fe3 Fe10 52.17(6) 1_556 1_655 ? 
S8 Fe3 Fe10 119.62(10) . 1_655 ? 
S16 Fe3 Fe10 123.76(13) . 1_655 ? 
S10 Fe3 Fe10 56.20(6) . 1_655 ? 
Fe1 Fe3 Fe10 170.53(8) . 1_655 ? 
S4 Fe4 S17 91.21(9) . . ? 
S4 Fe4 S6 96.18(9) . . ? 
S17 Fe4 S6 171.58(9) . . ? 
S4 Fe4 S1 99.61(9) . . ? 
S17 Fe4 S1 93.00(10) . . ? 
S6 Fe4 S1 89.76(7) . . ? 
S4 Fe4 S5 170.24(10) . 1_554 ? 
S17 Fe4 S5 83.94(8) . 1_554 ? 
S6 Fe4 S5 88.15(8) . 1_554 ? 
S1 Fe4 S5 89.12(8) . 1_554 ? 
S4 Fe4 S14 88.65(8) . . ? 
S17 Fe4 S14 87.24(7) . . ? 
S6 Fe4 S14 88.88(10) . . ? 
S1 Fe4 S14 171.72(10) . . ? 
S5 Fe4 S14 82.67(9) 1_554 . ? 
S4 Fe4 Fe8 54.34(6) . 2_646 ? 
S17 Fe4 Fe8 52.40(6) . 2_646 ? 
S6 Fe4 Fe8 130.05(10) . 2_646 ? 
S1 Fe4 Fe8 130.25(12) . 2_646 ? 
S5 Fe4 Fe8 116.43(8) 1_554 2_646 ? 
S14 Fe4 Fe8 55.58(6) . 2_646 ? 
S4 Fe4 Fe7 137.23(9) . . ? 
S17 Fe4 Fe7 121.55(10) . . ? 
S6 Fe4 Fe7 54.24(6) . . ? 
S1 Fe4 Fe7 55.99(5) . . ? 
S5 Fe4 Fe7 51.90(5) 1_554 . ? 
S14 Fe4 Fe7 117.13(10) . . ? 
Fe8 Fe4 Fe7 168.28(8) 2_646 . ? 
S5 Fe5 S9 98.20(9) . 1_556 ? 
S5 Fe5 S20 96.68(9) . 1_455 ? 
S9 Fe5 S20 89.39(8) 1_556 1_455 ? 
S5 Fe5 S2 91.81(7) . . ? 
S9 Fe5 S2 91.49(7) 1_556 . ? 
S20 Fe5 S2 171.25(10) 1_455 . ? 
S5 Fe5 S6 90.86(8) . . ? 
S9 Fe5 S6 170.89(11) 1_556 . ? 
S20 Fe5 S6 88.63(6) 1_455 . ? 
S2 Fe5 S6 89.14(8) . . ? 
S5 Fe5 S10 174.79(10) . . ? 
S9 Fe5 S10 86.44(8) 1_556 . ? 
S20 Fe5 S10 85.71(7) 1_455 . ? 
S2 Fe5 S10 85.66(9) . . ? 
S6 Fe5 S10 84.55(8) . . ? 
S5 Fe5 Fe2 56.55(8) . . ? 
S9 Fe5 Fe2 133.24(9) 1_556 . ? 
S20 Fe5 Fe2 128.53(8) 1_455 . ? 
S2 Fe5 Fe2 55.44(8) . . ? 
S6 Fe5 Fe2 53.49(8) . . ? 
S10 Fe5 Fe2 118.41(12) . . ? 
S5 Fe5 Fe18 131.55(11) . . ? 
S9 Fe5 Fe18 53.15(6) 1_556 . ? 
S20 Fe5 Fe18 51.84(6) 1_455 . ? 
S2 Fe5 Fe18 122.80(10) . . ? 
S6 Fe5 Fe18 119.43(8) . . ? 
S10 Fe5 Fe18 53.38(6) . . ? 
Fe2 Fe5 Fe18 171.23(12) . . ? 
S17 Fe6 S7 99.72(9) 2_656 . ? 
S17 Fe6 S18 89.85(8) 2_656 2_556 ? 
S7 Fe6 S18 95.36(9) . 2_556 ? 
S17 Fe6 S12 94.62(9) 2_656 1_556 ? 
S7 Fe6 S12 89.66(8) . 1_556 ? 
S18 Fe6 S12 172.63(9) 2_556 1_556 ? 
S17 Fe6 S15 170.06(11) 2_656 . ? 
S7 Fe6 S15 89.83(8) . . ? 
S18 Fe6 S15 86.51(9) 2_556 . ? 
S12 Fe6 S15 88.13(8) 1_556 . ? 
S17 Fe6 S14 87.56(8) 2_656 2_556 ? 
S7 Fe6 S14 172.44(11) . 2_556 ? 
S18 Fe6 S14 86.65(8) 2_556 2_556 ? 
S12 Fe6 S14 87.69(9) 1_556 2_556 ? 
S15 Fe6 S14 83.01(9) . 2_556 ? 
S17 Fe6 Fe1 136.35(9) 2_656 . ? 
S7 Fe6 Fe1 56.39(6) . . ? 
S18 Fe6 Fe1 125.08(10) 2_556 . ? 
S12 Fe6 Fe1 54.06(6) 1_556 . ? 
S15 Fe6 Fe1 52.09(5) . . ? 
S14 Fe6 Fe1 116.65(9) 2_556 . ? 
S17 Fe6 Fe20 53.00(6) 2_656 2_556 ? 
S7 Fe6 Fe20 132.31(11) . 2_556 ? 
S18 Fe6 Fe20 52.91(6) 2_556 2_556 ? 
S12 Fe6 Fe20 126.25(9) 1_556 2_556 ? 
S15 Fe6 Fe20 118.05(10) . 2_556 ? 
S14 Fe6 Fe20 54.21(6) 2_556 2_556 ? 
Fe1 Fe6 Fe20 169.22(9) . 2_556 ? 
S19 Fe7 S5 102.92(7) 1_455 1_554 ? 
S19 Fe7 S9 90.03(8) 1_455 . ? 
S5 Fe7 S9 97.60(9) 1_554 . ? 
S19 Fe7 S6 95.82(8) 1_455 . ? 
S5 Fe7 S6 90.02(8) 1_554 . ? 
S9 Fe7 S6 169.14(6) . . ? 
S19 Fe7 S1 167.36(9) 1_455 . ? 
S5 Fe7 S1 89.34(8) 1_554 . ? 
S9 Fe7 S1 85.26(8) . . ? 
S6 Fe7 S1 87.11(7) . . ? 
S19 Fe7 S10 87.75(8) 1_455 . ? 
S5 Fe7 S10 168.61(9) 1_554 . ? 
S9 Fe7 S10 86.23(8) . . ? 
S6 Fe7 S10 84.88(8) . . ? 
S1 Fe7 S10 80.25(6) . . ? 
S19 Fe7 Fe4 137.45(8) 1_455 . ? 
S5 Fe7 Fe4 55.25(6) 1_554 . ? 
S9 Fe7 Fe4 125.75(9) . . ? 
S6 Fe7 Fe4 53.48(6) . . ? 
S1 Fe7 Fe4 52.98(5) . . ? 
S10 Fe7 Fe4 113.95(7) . . ? 
S19 Fe7 Fe13 53.70(6) 1_455 . ? 
S5 Fe7 Fe13 137.05(10) 1_554 . ? 
S9 Fe7 Fe13 53.20(6) . . ? 
S6 Fe7 Fe13 124.29(10) . . ? 
S1 Fe7 Fe13 114.78(8) . . ? 
S10 Fe7 Fe13 53.14(6) . . ? 
Fe4 Fe7 Fe13 165.83(6) . . ? 
S19 Fe7 Fe10 51.33(5) 1_455 1_554 ? 
S5 Fe7 Fe10 51.59(5) 1_554 1_554 ? 
S9 Fe7 Fe10 95.86(5) . 1_554 ? 
S6 Fe7 Fe10 94.94(5) . 1_554 ? 
S1 Fe7 Fe10 140.81(6) . 1_554 ? 
S10 Fe7 Fe10 138.94(6) . 1_554 ? 
Fe4 Fe7 Fe10 97.93(4) . 1_554 ? 
Fe13 Fe7 Fe10 96.21(6) . 1_554 ? 
S17 Fe8 S13 95.96(8) 2_656 1_656 ? 
S17 Fe8 S4 90.48(9) 2_656 2_656 ? 
S13 Fe8 S4 172.65(10) 1_656 2_656 ? 
S17 Fe8 S7 98.89(9) 2_656 . ? 
S13 Fe8 S7 89.78(7) 1_656 . ? 
S4 Fe8 S7 92.72(10) 2_656 . ? 
S17 Fe8 S15 170.34(10) 2_656 1_655 ? 
S13 Fe8 S15 88.95(8) 1_656 1_655 ? 
S4 Fe8 S15 84.17(8) 2_656 1_655 ? 
S7 Fe8 S15 89.41(8) . 1_655 ? 
S17 Fe8 S14 88.47(8) 2_656 2_656 ? 
S13 Fe8 S14 89.48(10) 1_656 2_656 ? 
S4 Fe8 S14 87.16(8) 2_656 2_656 ? 
S7 Fe8 S14 172.64(11) . 2_656 ? 
S15 Fe8 S14 83.25(9) 1_655 2_656 ? 
S17 Fe8 Fe4 53.94(7) 2_656 2_656 ? 
S13 Fe8 Fe4 130.35(10) 1_656 2_656 ? 
S4 Fe8 Fe4 51.86(6) 2_656 2_656 ? 
S7 Fe8 Fe4 129.06(12) . 2_656 ? 
S15 Fe8 Fe4 116.77(8) 1_655 2_656 ? 
S14 Fe8 Fe4 55.84(6) 2_656 2_656 ? 
S17 Fe8 Fe16 136.83(9) 2_656 1_655 ? 
S13 Fe8 Fe16 54.70(6) 1_656 1_655 ? 
S4 Fe8 Fe16 121.75(10) 2_656 1_655 ? 
S7 Fe8 Fe16 55.76(6) . 1_655 ? 
S15 Fe8 Fe16 52.45(5) 1_655 1_655 ? 
S14 Fe8 Fe16 118.36(10) 2_656 1_655 ? 
Fe4 Fe8 Fe16 169.22(8) 2_656 1_655 ? 
S17 Fe9 S4 93.52(11) 1_556 . ? 
S17 Fe9 S18 94.17(11) 1_556 . ? 
S4 Fe9 S18 91.14(12) . . ? 
S17 Fe9 S13 97.13(13) 1_556 2_546 ? 
S4 Fe9 S13 168.78(13) . 2_546 ? 
S18 Fe9 S13 91.62(12) . 2_546 ? 
S17 Fe9 S12 95.23(13) 1_556 2_646 ? 
S4 Fe9 S12 87.79(12) . 2_646 ? 
S18 Fe9 S12 170.58(14) . 2_646 ? 
S13 Fe9 S12 87.72(11) 2_546 2_646 ? 
S17 Fe9 S15 175.70(16) 1_556 2_546 ? 
S4 Fe9 S15 82.47(11) . 2_546 ? 
S18 Fe9 S15 84.41(12) . 2_546 ? 
S13 Fe9 S15 86.98(9) 2_546 2_546 ? 
S12 Fe9 S15 86.17(9) 2_646 2_546 ? 
S17 Fe9 Fe2 58.98(9) 1_556 . ? 
S4 Fe9 Fe2 54.39(9) . . ? 
S18 Fe9 Fe2 57.14(11) . . ? 
S13 Fe9 Fe2 135.22(14) 2_546 . ? 
S12 Fe9 Fe2 128.36(17) 2_646 . ? 
S15 Fe9 Fe2 117.06(13) 2_546 . ? 
S17 Fe9 Fe15 132.66(15) 1_556 2_546 ? 
S4 Fe9 Fe15 115.90(11) . 2_546 ? 
S18 Fe9 Fe15 119.68(12) . 2_546 ? 
S13 Fe9 Fe15 53.62(6) 2_546 2_546 ? 
S12 Fe9 Fe15 53.05(6) 2_646 2_546 ? 
S15 Fe9 Fe15 51.15(6) 2_546 2_546 ? 
Fe2 Fe9 Fe15 167.65(12) . 2_546 ? 
S19 Fe10 S5 102.42(7) 1_456 . ? 
S19 Fe10 S2 96.88(9) 1_456 1_455 ? 
S5 Fe10 S2 89.86(7) . 1_455 ? 
S19 Fe10 S20 90.05(8) 1_456 1_455 ? 
S5 Fe10 S20 96.06(9) . 1_455 ? 
S2 Fe10 S20 169.73(6) 1_455 1_455 ? 
S19 Fe10 S1 167.80(9) 1_456 1_455 ? 
S5 Fe10 S1 88.96(8) . 1_455 ? 
S2 Fe10 S1 87.40(8) 1_455 1_455 ? 
S20 Fe10 S1 84.34(8) 1_455 1_455 ? 
S19 Fe10 S10 88.34(7) 1_456 1_455 ? 
S5 Fe10 S10 168.90(9) . 1_455 ? 
S2 Fe10 S10 86.12(8) 1_455 1_455 ? 
S20 Fe10 S10 86.51(7) 1_455 1_455 ? 
S1 Fe10 S10 80.53(6) 1_455 1_455 ? 
S19 Fe10 Fe3 53.96(6) 1_456 1_455 ? 
S5 Fe10 Fe3 134.67(10) . 1_455 ? 
S2 Fe10 Fe3 127.21(10) 1_455 1_455 ? 
S20 Fe10 Fe3 52.21(6) 1_455 1_455 ? 
S1 Fe10 Fe3 114.61(7) 1_455 1_455 ? 
S10 Fe10 Fe3 54.54(6) 1_455 1_455 ? 
S19 Fe10 Fe11 138.15(8) 1_456 1_455 ? 
S5 Fe10 Fe11 54.64(6) . 1_455 ? 
S2 Fe10 Fe11 54.09(6) 1_455 1_455 ? 
S20 Fe10 Fe11 123.65(10) 1_455 1_455 ? 
S1 Fe10 Fe11 52.81(5) 1_455 1_455 ? 
S10 Fe10 Fe11 115.16(7) 1_455 1_455 ? 
Fe3 Fe10 Fe11 166.86(6) 1_455 1_455 ? 
S19 Fe10 Fe7 51.16(5) 1_456 1_556 ? 
S5 Fe10 Fe7 51.26(5) . 1_556 ? 
S2 Fe10 Fe7 95.63(5) 1_455 1_556 ? 
S20 Fe10 Fe7 94.62(5) 1_455 1_556 ? 
S1 Fe10 Fe7 139.99(5) 1_455 1_556 ? 
S10 Fe10 Fe7 139.44(6) 1_455 1_556 ? 
Fe3 Fe10 Fe7 95.07(6) 1_455 1_556 ? 
Fe11 Fe10 Fe7 97.79(4) 1_455 1_556 ? 
S4 Fe11 S18 90.49(8) . 1_655 ? 
S4 Fe11 S1 99.40(9) . . ? 
S18 Fe11 S1 95.29(9) 1_655 . ? 
S4 Fe11 S2 94.47(9) . . ? 
S18 Fe11 S2 172.92(8) 1_655 . ? 
S1 Fe11 S2 88.89(8) . . ? 
S4 Fe11 S5 171.25(11) . 1_655 ? 
S18 Fe11 S5 86.82(9) 1_655 1_655 ? 
S1 Fe11 S5 89.14(8) . 1_655 ? 
S2 Fe11 S5 87.53(8) . 1_655 ? 
S4 Fe11 S14 88.26(8) . 1_656 ? 
S18 Fe11 S14 87.47(8) 1_655 1_656 ? 
S1 Fe11 S14 171.81(10) . 1_656 ? 
S2 Fe11 S14 87.63(9) . 1_656 ? 
S5 Fe11 S14 83.31(9) 1_655 1_656 ? 
S4 Fe11 Fe10 135.10(9) . 1_655 ? 
S18 Fe11 Fe10 125.03(9) 1_655 1_655 ? 
S1 Fe11 Fe10 55.60(6) . 1_655 ? 
S2 Fe11 Fe10 53.42(6) . 1_655 ? 
S5 Fe11 Fe10 52.08(6) 1_655 1_655 ? 
S14 Fe11 Fe10 116.67(9) 1_656 1_655 ? 
S4 Fe11 Fe17 53.73(6) . . ? 
S18 Fe11 Fe17 53.17(6) 1_655 . ? 
S1 Fe11 Fe17 132.61(10) . . ? 
S2 Fe11 Fe17 126.84(9) . . ? 
S5 Fe11 Fe17 118.63(10) 1_655 . ? 
S14 Fe11 Fe17 54.74(6) 1_656 . ? 
Fe10 Fe11 Fe17 169.83(9) 1_655 . ? 
S19 Fe12 S20 92.14(9) . . ? 
S19 Fe12 S9 92.67(9) . . ? 
S20 Fe12 S9 90.04(9) . . ? 
S19 Fe12 S2 97.35(10) . 1_554 ? 
S20 Fe12 S2 170.40(11) . 1_554 ? 
S9 Fe12 S2 90.94(7) . 1_554 ? 
S19 Fe12 S6 96.32(9) . 1_655 ? 
S20 Fe12 S6 88.96(7) . 1_655 ? 
S9 Fe12 S6 170.98(11) . 1_655 ? 
S2 Fe12 S6 88.57(9) 1_554 1_655 ? 
S19 Fe12 S1 175.28(12) . . ? 
S20 Fe12 S1 83.98(9) . . ? 
S9 Fe12 S1 84.67(9) . . ? 
S2 Fe12 S1 86.61(7) 1_554 . ? 
S6 Fe12 S1 86.31(7) 1_655 . ? 
S19 Fe12 Fe19 57.36(11) . . ? 
S20 Fe12 Fe19 54.37(11) . . ? 
S9 Fe12 Fe19 55.91(14) . . ? 
S2 Fe12 Fe19 132.96(14) 1_554 . ? 
S6 Fe12 Fe19 129.43(16) 1_655 . ? 
S1 Fe12 Fe19 117.98(14) . . ? 
S19 Fe12 Fe20 132.20(11) . 1_655 ? 
S20 Fe12 Fe20 118.69(9) . 1_655 ? 
S9 Fe12 Fe20 120.56(8) . 1_655 ? 
S2 Fe12 Fe20 53.09(6) 1_554 1_655 ? 
S6 Fe12 Fe20 52.76(6) 1_655 1_655 ? 
S1 Fe12 Fe20 52.42(6) . 1_655 ? 
Fe19 Fe12 Fe20 170.20(15) . 1_655 ? 
S11 Fe13 S9 93.63(9) . . ? 
S11 Fe13 S19 175.01(14) . 1_455 ? 
S9 Fe13 S19 89.19(9) . 1_455 ? 
S11 Fe13 S3 89.00(8) . . ? 
S9 Fe13 S3 177.04(11) . . ? 
S19 Fe13 S3 88.09(9) 1_455 . ? 
S11 Fe13 S10 94.99(11) . . ? 
S9 Fe13 S10 89.11(8) . . ? 
S19 Fe13 S10 89.16(8) 1_455 . ? 
S3 Fe13 S10 92.01(10) . . ? 
S11 Fe13 S16 87.66(8) . 1_454 ? 
S9 Fe13 S16 91.61(10) . 1_454 ? 
S19 Fe13 S16 88.15(11) 1_455 1_454 ? 
S3 Fe13 S16 87.14(8) . 1_454 ? 
S10 Fe13 S16 177.20(10) . 1_454 ? 
S11 Fe13 Fe7 132.83(12) . . ? 
S9 Fe13 Fe7 53.74(6) . . ? 
S19 Fe13 Fe7 52.02(6) 1_455 . ? 
S3 Fe13 Fe7 124.93(9) . . ? 
S10 Fe13 Fe7 56.74(6) . . ? 
S16 Fe13 Fe7 121.80(11) 1_454 . ? 
S11 Fe13 Fe15 52.41(6) . . ? 
S9 Fe13 Fe15 128.96(9) . . ? 
S19 Fe13 Fe15 122.74(11) 1_455 . ? 
S3 Fe13 Fe15 52.10(6) . . ? 
S10 Fe13 Fe15 125.76(12) . . ? 
S16 Fe13 Fe15 55.47(6) 1_454 . ? 
Fe7 Fe13 Fe15 174.76(10) . . ? 
S8 Fe14 S3 93.66(8) 1_554 1_655 ? 
S8 Fe14 S11 92.65(9) 1_554 . ? 
S3 Fe14 S11 90.88(8) 1_655 . ? 
S8 Fe14 S12 97.57(9) 1_554 . ? 
S3 Fe14 S12 91.15(7) 1_655 . ? 
S11 Fe14 S12 169.43(11) . . ? 
S8 Fe14 S13 95.93(9) 1_554 . ? 
S3 Fe14 S13 170.40(10) 1_655 . ? 
S11 Fe14 S13 88.32(7) . . ? 
S12 Fe14 S13 87.95(9) . . ? 
S8 Fe14 S7 176.09(11) 1_554 . ? 
S3 Fe14 S7 84.94(8) 1_655 . ? 
S11 Fe14 S7 83.72(9) . . ? 
S12 Fe14 S7 86.13(7) . . ? 
S13 Fe14 S7 85.46(7) . . ? 
S8 Fe14 Fe19 57.44(11) 1_554 . ? 
S3 Fe14 Fe19 57.37(14) 1_655 . ? 
S11 Fe14 Fe19 54.53(11) . . ? 
S12 Fe14 Fe19 134.27(14) . . ? 
S13 Fe14 Fe19 128.56(16) . . ? 
S7 Fe14 Fe19 118.92(15) . . ? 
S8 Fe14 Fe17 131.52(11) 1_554 2_656 ? 
S3 Fe14 Fe17 120.64(8) 1_655 2_656 ? 
S11 Fe14 Fe17 117.59(9) . 2_656 ? 
S12 Fe14 Fe17 52.91(6) . 2_656 ? 
S13 Fe14 Fe17 52.02(6) . 2_656 ? 
S7 Fe14 Fe17 52.00(6) . 2_656 ? 
Fe19 Fe14 Fe17 170.31(14) . 2_656 ? 
S15 Fe15 S3 97.97(8) . . ? 
S15 Fe15 S11 96.85(8) . . ? 
S3 Fe15 S11 90.06(8) . . ? 
S15 Fe15 S12 90.82(7) . 1_455 ? 
S3 Fe15 S12 91.38(7) . 1_455 ? 
S11 Fe15 S12 171.93(10) . 1_455 ? 
S15 Fe15 S13 90.34(8) . . ? 
S3 Fe15 S13 171.69(10) . . ? 
S11 Fe15 S13 89.10(6) . . ? 
S12 Fe15 S13 88.34(8) 1_455 . ? 
S15 Fe15 S16 174.01(10) . 1_454 ? 
S3 Fe15 S16 86.89(7) . 1_454 ? 
S11 Fe15 S16 86.61(7) . 1_454 ? 
S12 Fe15 S16 85.55(9) 1_455 1_454 ? 
S13 Fe15 S16 84.81(8) . 1_454 ? 
S15 Fe15 Fe9 56.29(7) . 2_556 ? 
S3 Fe15 Fe9 132.29(8) . 2_556 ? 
S11 Fe15 Fe9 128.73(8) . 2_556 ? 
S12 Fe15 Fe9 54.41(8) 1_455 2_556 ? 
S13 Fe15 Fe9 53.13(7) . 2_556 ? 
S16 Fe15 Fe9 117.78(11) 1_454 2_556 ? 
S15 Fe15 Fe13 132.02(10) . . ? 
S3 Fe15 Fe13 53.38(6) . . ? 
S11 Fe15 Fe13 52.53(6) . . ? 
S12 Fe15 Fe13 123.04(10) 1_455 . ? 
S13 Fe15 Fe13 120.40(8) . . ? 
S16 Fe15 Fe13 53.87(6) 1_454 . ? 
Fe9 Fe15 Fe13 171.33(11) 2_556 . ? 
S8 Fe16 S15 102.36(7) . . ? 
S8 Fe16 S3 90.38(8) . . ? 
S15 Fe16 S3 97.56(9) . . ? 
S8 Fe16 S13 95.56(8) . 1_556 ? 
S15 Fe16 S13 89.14(8) . 1_556 ? 
S3 Fe16 S13 169.92(6) . 1_556 ? 
S8 Fe16 S7 168.46(8) . 1_455 ? 
S15 Fe16 S7 88.98(8) . 1_455 ? 
S3 Fe16 S7 85.94(8) . 1_455 ? 
S13 Fe16 S7 86.65(7) 1_556 1_455 ? 
S8 Fe16 S16 88.30(7) . 1_455 ? 
S15 Fe16 S16 168.27(9) . 1_455 ? 
S3 Fe16 S16 87.13(7) . 1_455 ? 
S13 Fe16 S16 84.92(8) 1_556 1_455 ? 
S7 Fe16 S16 80.61(6) 1_455 1_455 ? 
S8 Fe16 Fe8 136.14(9) . 1_455 ? 
S15 Fe16 Fe8 54.52(6) . 1_455 ? 
S3 Fe16 Fe8 126.02(9) . 1_455 ? 
S13 Fe16 Fe8 52.90(6) 1_556 1_455 ? 
S7 Fe16 Fe8 53.10(5) 1_455 1_455 ? 
S16 Fe16 Fe8 114.17(7) 1_455 1_455 ? 
S8 Fe16 Fe18 54.08(6) . . ? 
S15 Fe16 Fe18 137.14(9) . . ? 
S3 Fe16 Fe18 53.51(6) . . ? 
S13 Fe16 Fe18 124.72(10) 1_556 . ? 
S7 Fe16 Fe18 115.66(8) 1_455 . ? 
S16 Fe16 Fe18 53.69(6) 1_455 . ? 
Fe8 Fe16 Fe18 166.79(5) 1_455 . ? 
S8 Fe16 Fe1 50.89(5) . . ? 
S15 Fe16 Fe1 51.48(5) . . ? 
S3 Fe16 Fe1 95.44(5) . . ? 
S13 Fe16 Fe1 94.62(5) 1_556 . ? 
S7 Fe16 Fe1 140.34(6) 1_455 . ? 
S16 Fe16 Fe1 139.03(6) 1_455 . ? 
Fe8 Fe16 Fe1 97.15(4) 1_455 . ? 
Fe18 Fe16 Fe1 96.00(6) . . ? 
S13 Fe17 S18 92.54(8) 2_646 1_655 ? 
S13 Fe17 S4 176.91(12) 2_646 . ? 
S18 Fe17 S4 88.84(8) 1_655 . ? 
S13 Fe17 S7 89.85(8) 2_646 2_646 ? 
S18 Fe17 S7 94.63(10) 1_655 2_646 ? 
S4 Fe17 S7 92.79(10) . 2_646 ? 
S13 Fe17 S12 89.70(9) 2_646 2_646 ? 
S18 Fe17 S12 175.55(12) 1_655 2_646 ? 
S4 Fe17 S12 88.74(8) . 2_646 ? 
S7 Fe17 S12 89.21(8) 2_646 2_646 ? 
S13 Fe17 S14 90.06(11) 2_646 1_656 ? 
S18 Fe17 S14 87.68(8) 1_655 1_656 ? 
S4 Fe17 S14 87.24(8) . 1_656 ? 
S7 Fe17 S14 177.69(10) 2_646 1_656 ? 
S12 Fe17 S14 88.48(10) 2_646 1_656 ? 
S13 Fe17 Fe11 127.42(11) 2_646 . ? 
S18 Fe17 Fe11 52.95(6) 1_655 . ? 
S4 Fe17 Fe11 51.74(6) . . ? 
S7 Fe17 Fe11 126.37(11) 2_646 . ? 
S12 Fe17 Fe11 122.77(9) 2_646 . ? 
S14 Fe17 Fe11 55.24(6) 1_656 . ? 
S13 Fe17 Fe14 54.13(6) 2_646 2_646 ? 
S18 Fe17 Fe14 131.09(8) 1_655 2_646 ? 
S4 Fe17 Fe14 126.46(9) . 2_646 ? 
S7 Fe17 Fe14 56.06(6) 2_646 2_646 ? 
S12 Fe17 Fe14 53.17(6) 2_646 2_646 ? 
S14 Fe17 Fe14 122.22(11) 1_656 2_646 ? 
Fe11 Fe17 Fe14 175.89(8) . 2_646 ? 
S20 Fe18 S3 93.72(9) 1_455 . ? 
S20 Fe18 S8 176.24(15) 1_455 . ? 
S3 Fe18 S8 88.32(8) . . ? 
S20 Fe18 S9 89.91(8) 1_455 1_556 ? 
S3 Fe18 S9 176.28(11) . 1_556 ? 
S8 Fe18 S9 88.01(9) . 1_556 ? 
S20 Fe18 S16 94.93(11) 1_455 1_455 ? 
S3 Fe18 S16 88.50(8) . 1_455 ? 
S8 Fe18 S16 88.28(7) . 1_455 ? 
S9 Fe18 S16 92.03(10) 1_556 1_455 ? 
S20 Fe18 S10 88.62(8) 1_455 . ? 
S3 Fe18 S10 91.43(10) . . ? 
S8 Fe18 S10 88.17(11) . . ? 
S9 Fe18 S10 87.82(8) 1_556 . ? 
S16 Fe18 S10 176.44(11) 1_455 . ? 
S20 Fe18 Fe16 131.94(11) 1_455 . ? 
S3 Fe18 Fe16 53.13(6) . . ? 
S8 Fe18 Fe16 51.68(6) . . ? 
S9 Fe18 Fe16 124.47(9) 1_556 . ? 
S16 Fe18 Fe16 56.01(6) 1_455 . ? 
S10 Fe18 Fe16 121.39(11) . . ? 
S20 Fe18 Fe5 53.29(6) 1_455 . ? 
S3 Fe18 Fe5 129.73(9) . . ? 
S8 Fe18 Fe5 123.08(11) . . ? 
S9 Fe18 Fe5 52.40(6) 1_556 . ? 
S16 Fe18 Fe5 126.27(12) 1_455 . ? 
S10 Fe18 Fe5 56.08(6) . . ? 
Fe16 Fe18 Fe5 174.76(10) . . ? 
S20 Fe19 S11 96.15(17) . . ? 
S20 Fe19 S9 91.2(2) . . ? 
S11 Fe19 S9 93.9(2) . . ? 
S20 Fe19 S19 90.6(2) . . ? 
S11 Fe19 S19 172.3(3) . . ? 
S9 Fe19 S19 89.79(19) . . ? 
S20 Fe19 S8 173.5(3) . 1_554 ? 
S11 Fe19 S8 90.3(2) . 1_554 ? 
S9 Fe19 S8 87.3(2) . 1_554 ? 
S19 Fe19 S8 83.05(14) . 1_554 ? 
S20 Fe19 S3 92.5(2) . 1_655 ? 
S11 Fe19 S3 89.86(19) . 1_655 ? 
S9 Fe19 S3 174.5(2) . 1_655 ? 
S19 Fe19 S3 86.0(2) . 1_655 ? 
S8 Fe19 S3 88.59(19) 1_554 1_655 ? 
S20 Fe19 Fe12 56.17(14) . . ? 
S11 Fe19 Fe12 134.0(2) . . ? 
S9 Fe19 Fe12 55.74(14) . . ? 
S19 Fe19 Fe12 53.40(13) . . ? 
S8 Fe19 Fe12 118.1(2) 1_554 . ? 
S3 Fe19 Fe12 123.6(3) 1_655 . ? 
S20 Fe19 Fe14 132.3(2) . . ? 
S11 Fe19 Fe14 55.79(14) . . ? 
S9 Fe19 Fe14 124.8(3) . . ? 
S19 Fe19 Fe14 116.6(2) . . ? 
S8 Fe19 Fe14 52.87(13) 1_554 . ? 
S3 Fe19 Fe14 54.66(14) 1_655 . ? 
Fe12 Fe19 Fe14 169.2(2) . . ? 
S17 Fe20 S18 89.62(8) 1_455 . ? 
S17 Fe20 S6 177.18(10) 1_455 . ? 
S18 Fe20 S6 92.42(9) . . ? 
S17 Fe20 S2 89.22(8) 1_455 1_454 ? 
S18 Fe20 S2 176.51(12) . 1_454 ? 
S6 Fe20 S2 88.63(9) . 1_454 ? 
S17 Fe20 S1 92.97(10) 1_455 1_455 ? 
S18 Fe20 S1 94.70(10) . 1_455 ? 
S6 Fe20 S1 88.80(7) . 1_455 ? 
S2 Fe20 S1 88.65(8) 1_454 1_455 ? 
S17 Fe20 S14 88.25(8) 1_455 . ? 
S18 Fe20 S14 88.14(8) . . ? 
S6 Fe20 S14 89.87(11) . . ? 
S2 Fe20 S14 88.54(10) 1_454 . ? 
S1 Fe20 S14 176.91(11) 1_455 . ? 
S17 Fe20 Fe6 52.25(6) 1_455 2_546 ? 
S18 Fe20 Fe6 53.35(6) . 2_546 ? 
S6 Fe20 Fe6 127.94(11) . 2_546 ? 
S2 Fe20 Fe6 123.60(9) 1_454 2_546 ? 
S1 Fe20 Fe6 126.94(11) 1_455 2_546 ? 
S14 Fe20 Fe6 55.91(6) . 2_546 ? 
S17 Fe20 Fe12 126.47(9) 1_455 1_455 ? 
S18 Fe20 Fe12 130.20(8) . 1_455 ? 
S6 Fe20 Fe12 53.13(6) . 1_455 ? 
S2 Fe20 Fe12 52.81(6) 1_454 1_455 ? 
S1 Fe20 Fe12 55.54(6) 1_455 1_455 ? 
S14 Fe20 Fe12 121.55(12) . 1_455 ? 
Fe6 Fe20 Fe12 176.30(9) 2_546 1_455 ? 
Fe11 S1 Fe4 79.06(8) . . ? 
Fe11 S1 Fe20 84.20(9) . 1_655 ? 
Fe4 S1 Fe20 85.94(10) . 1_655 ? 
Fe11 S1 Fe10 71.59(6) . 1_655 ? 
Fe4 S1 Fe10 130.52(7) . 1_655 ? 
Fe20 S1 Fe10 128.08(7) 1_655 1_655 ? 
Fe11 S1 Fe7 132.12(7) . . ? 
Fe4 S1 Fe7 71.03(6) . . ? 
Fe20 S1 Fe7 128.40(8) 1_655 . ? 
Fe10 S1 Fe7 100.81(7) 1_655 . ? 
Fe11 S1 Fe12 134.59(8) . . ? 
Fe4 S1 Fe12 134.67(8) . . ? 
Fe20 S1 Fe12 72.04(6) 1_655 . ? 
Fe10 S1 Fe12 93.20(8) 1_655 . ? 
Fe7 S1 Fe12 92.09(8) . . ? 
Fe10 S2 Fe5 97.19(10) 1_655 . ? 
Fe10 S2 Fe12 81.03(9) 1_655 1_556 ? 
Fe5 S2 Fe12 88.42(8) . 1_556 ? 
Fe10 S2 Fe20 127.88(8) 1_655 1_656 ? 
Fe5 S2 Fe20 126.45(7) . 1_656 ? 
Fe12 S2 Fe20 74.10(6) 1_556 1_656 ? 
Fe10 S2 Fe11 72.48(5) 1_655 . ? 
Fe5 S2 Fe11 130.75(8) . . ? 
Fe12 S2 Fe11 134.22(8) 1_556 . ? 
Fe20 S2 Fe11 93.48(10) 1_656 . ? 
Fe10 S2 Fe2 134.53(10) 1_655 . ? 
Fe5 S2 Fe2 72.18(8) . . ? 
Fe12 S2 Fe2 140.16(8) 1_556 . ? 
Fe20 S2 Fe2 89.68(10) 1_656 . ? 
Fe11 S2 Fe2 81.73(11) . . ? 
Fe15 S3 Fe14 89.69(9) . 1_455 ? 
Fe15 S3 Fe16 81.51(8) . . ? 
Fe14 S3 Fe16 97.50(10) 1_455 . ? 
Fe15 S3 Fe18 132.73(7) . . ? 
Fe14 S3 Fe18 132.22(9) 1_455 . ? 
Fe16 S3 Fe18 73.36(6) . . ? 
Fe15 S3 Fe13 74.51(6) . . ? 
Fe14 S3 Fe13 128.67(8) 1_455 . ? 
Fe16 S3 Fe13 126.60(8) . . ? 
Fe18 S3 Fe13 89.18(11) . . ? 
Fe15 S3 Fe19 138.27(13) . 1_455 ? 
Fe14 S3 Fe19 67.97(16) 1_455 1_455 ? 
Fe16 S3 Fe19 134.13(12) . 1_455 ? 
Fe18 S3 Fe19 85.05(17) . 1_455 ? 
Fe13 S3 Fe19 92.06(17) . 1_455 ? 
Fe2 S4 Fe4 85.96(11) . . ? 
Fe2 S4 Fe11 89.16(13) . . ? 
Fe4 S4 Fe11 81.92(11) . . ? 
Fe2 S4 Fe9 66.37(10) . . ? 
Fe4 S4 Fe9 134.12(9) . . ? 
Fe11 S4 Fe9 130.44(10) . . ? 
Fe2 S4 Fe17 135.01(11) . . ? 
Fe4 S4 Fe17 130.82(9) . . ? 
Fe11 S4 Fe17 74.54(5) . . ? 
Fe9 S4 Fe17 92.74(12) . . ? 
Fe2 S4 Fe8 133.35(9) . 2_646 ? 
Fe4 S4 Fe8 73.80(6) . 2_646 ? 
Fe11 S4 Fe8 127.34(9) . 2_646 ? 
Fe9 S4 Fe8 98.70(10) . 2_646 ? 
Fe17 S4 Fe8 87.14(12) . 2_646 ? 
Fe7 S5 Fe5 82.92(9) 1_556 . ? 
Fe7 S5 Fe10 77.15(7) 1_556 . ? 
Fe5 S5 Fe10 84.58(9) . . ? 
Fe7 S5 Fe11 131.82(7) 1_556 1_455 ? 
Fe5 S5 Fe11 129.92(8) . 1_455 ? 
Fe10 S5 Fe11 73.29(6) . 1_455 ? 
Fe7 S5 Fe4 72.86(6) 1_556 1_556 ? 
Fe5 S5 Fe4 128.59(8) . 1_556 ? 
Fe10 S5 Fe4 130.29(7) . 1_556 ? 
Fe11 S5 Fe4 98.96(9) 1_455 1_556 ? 
Fe7 S5 Fe2 135.90(10) 1_556 . ? 
Fe5 S5 Fe2 72.78(7) . . ? 
Fe10 S5 Fe2 134.09(10) . . ? 
Fe11 S5 Fe2 91.23(12) 1_455 . ? 
Fe4 S5 Fe2 94.17(10) 1_556 . ? 
Fe4 S6 Fe20 92.73(11) . . ? 
Fe4 S6 Fe12 133.82(9) . 1_455 ? 
Fe20 S6 Fe12 74.11(6) . 1_455 ? 
Fe4 S6 Fe7 72.28(6) . . ? 
Fe20 S6 Fe7 127.94(8) . . ? 
Fe12 S6 Fe7 81.55(9) 1_455 . ? 
Fe4 S6 Fe5 129.56(8) . . ? 
Fe20 S6 Fe5 126.86(7) . . ? 
Fe12 S6 Fe5 90.70(8) 1_455 . ? 
Fe7 S6 Fe5 98.16(10) . . ? 
Fe4 S6 Fe2 80.68(10) . . ? 
Fe20 S6 Fe2 86.52(11) . . ? 
Fe12 S6 Fe2 139.91(8) 1_455 . ? 
Fe7 S6 Fe2 136.00(10) . . ? 
Fe5 S6 Fe2 73.16(8) . . ? 
Fe6 S7 Fe8 79.73(9) . . ? 
Fe6 S7 Fe17 84.86(9) . 2_656 ? 
Fe8 S7 Fe17 86.77(10) . 2_656 ? 
Fe6 S7 Fe16 132.28(7) . 1_655 ? 
Fe8 S7 Fe16 71.14(6) . 1_655 ? 
Fe17 S7 Fe16 128.74(8) 2_656 1_655 ? 
Fe6 S7 Fe1 71.45(6) . . ? 
Fe8 S7 Fe1 131.10(7) . . ? 
Fe17 S7 Fe1 127.48(8) 2_656 . ? 
Fe16 S7 Fe1 100.53(7) 1_655 . ? 
Fe6 S7 Fe14 135.15(8) . . ? 
Fe8 S7 Fe14 134.29(9) . . ? 
Fe17 S7 Fe14 71.93(6) 2_656 . ? 
Fe16 S7 Fe14 91.11(9) 1_655 . ? 
Fe1 S7 Fe14 92.72(9) . . ? 
Fe14 S8 Fe1 84.88(10) 1_556 . ? 
Fe14 S8 Fe16 86.73(11) 1_556 . ? 
Fe1 S8 Fe16 77.87(8) . . ? 
Fe14 S8 Fe18 132.04(9) 1_556 . ? 
Fe1 S8 Fe18 130.81(8) . . ? 
Fe16 S8 Fe18 74.23(6) . . ? 
Fe14 S8 Fe3 131.08(9) 1_556 . ? 
Fe1 S8 Fe3 73.79(6) . . ? 
Fe16 S8 Fe3 128.70(7) . . ? 
Fe18 S8 Fe3 93.46(12) . . ? 
Fe14 S8 Fe19 69.69(14) 1_556 1_556 ? 
Fe1 S8 Fe19 135.90(16) . 1_556 ? 
Fe16 S8 Fe19 133.04(15) . 1_556 ? 
Fe18 S8 Fe19 91.84(18) . 1_556 ? 
Fe3 S8 Fe19 96.08(16) . 1_556 ? 
Fe5 S9 Fe13 132.54(8) 1_554 . ? 
Fe5 S9 Fe12 89.15(9) 1_554 . ? 
Fe13 S9 Fe12 132.35(10) . . ? 
Fe5 S9 Fe7 80.77(9) 1_554 . ? 
Fe13 S9 Fe7 73.06(7) . . ? 
Fe12 S9 Fe7 97.36(9) . . ? 
Fe5 S9 Fe18 74.45(6) 1_554 1_554 ? 
Fe13 S9 Fe18 89.72(11) . 1_554 ? 
Fe12 S9 Fe18 128.87(10) . 1_554 ? 
Fe7 S9 Fe18 125.91(8) . 1_554 ? 
Fe5 S9 Fe19 138.38(14) 1_554 . ? 
Fe13 S9 Fe19 85.48(17) . . ? 
Fe12 S9 Fe19 68.35(16) . . ? 
Fe7 S9 Fe19 134.62(13) . . ? 
Fe18 S9 Fe19 92.53(17) 1_554 . ? 
Fe13 S10 Fe18 87.38(10) . . ? 
Fe13 S10 Fe3 83.73(11) . . ? 
Fe18 S10 Fe3 90.35(11) . . ? 
Fe13 S10 Fe10 132.41(9) . 1_655 ? 
Fe18 S10 Fe10 129.41(8) . 1_655 ? 
Fe3 S10 Fe10 69.26(6) . 1_655 ? 
Fe13 S10 Fe7 70.13(6) . . ? 
Fe18 S10 Fe7 127.72(8) . . ? 
Fe3 S10 Fe7 130.66(8) . . ? 
Fe10 S10 Fe7 98.40(9) 1_655 . ? 
Fe13 S10 Fe5 134.37(8) . . ? 
Fe18 S10 Fe5 70.54(6) . . ? 
Fe3 S10 Fe5 133.71(8) . . ? 
Fe10 S10 Fe5 90.55(9) 1_655 . ? 
Fe7 S10 Fe5 92.14(8) . . ? 
Fe19 S11 Fe3 83.79(16) . . ? 
Fe19 S11 Fe15 138.04(15) . . ? 
Fe3 S11 Fe15 131.40(8) . . ? 
Fe19 S11 Fe13 86.81(18) . . ? 
Fe3 S11 Fe13 87.21(13) . . ? 
Fe15 S11 Fe13 75.07(6) . . ? 
Fe19 S11 Fe14 69.68(15) . . ? 
Fe3 S11 Fe14 131.60(9) . . ? 
Fe15 S11 Fe14 92.67(8) . . ? 
Fe13 S11 Fe14 128.84(8) . . ? 
Fe19 S11 Fe1 136.78(15) . . ? 
Fe3 S11 Fe1 73.14(6) . . ? 
Fe15 S11 Fe1 82.07(9) . . ? 
Fe13 S11 Fe1 126.78(8) . . ? 
Fe14 S11 Fe1 99.17(9) . . ? 
Fe6 S12 Fe17 94.19(11) 1_554 2_656 ? 
Fe6 S12 Fe14 134.28(8) 1_554 . ? 
Fe17 S12 Fe14 73.93(7) 2_656 . ? 
Fe6 S12 Fe15 130.58(9) 1_554 1_655 ? 
Fe17 S12 Fe15 126.83(7) 2_656 1_655 ? 
Fe14 S12 Fe15 87.76(7) . 1_655 ? 
Fe6 S12 Fe1 72.29(5) 1_554 1_554 ? 
Fe17 S12 Fe1 126.80(8) 2_656 1_554 ? 
Fe14 S12 Fe1 80.16(9) . 1_554 ? 
Fe15 S12 Fe1 96.99(10) 1_655 1_554 ? 
Fe6 S12 Fe9 82.03(10) 1_554 2_656 ? 
Fe17 S12 Fe9 90.51(10) 2_656 2_656 ? 
Fe14 S12 Fe9 140.28(8) . 2_656 ? 
Fe15 S12 Fe9 72.53(8) 1_655 2_656 ? 
Fe1 S12 Fe9 135.09(11) 1_554 2_656 ? 
Fe8 S13 Fe17 92.94(12) 1_454 2_656 ? 
Fe8 S13 Fe9 81.42(10) 1_454 2_556 ? 
Fe17 S13 Fe9 87.66(10) 2_656 2_556 ? 
Fe8 S13 Fe15 130.55(9) 1_454 . ? 
Fe17 S13 Fe15 126.74(6) 2_656 . ? 
Fe9 S13 Fe15 73.25(8) 2_556 . ? 
Fe8 S13 Fe16 72.40(5) 1_454 1_554 ? 
Fe17 S13 Fe16 128.17(9) 2_656 1_554 ? 
Fe9 S13 Fe16 135.49(10) 2_556 1_554 ? 
Fe15 S13 Fe16 97.23(9) . 1_554 ? 
Fe8 S13 Fe14 133.20(9) 1_454 . ? 
Fe17 S13 Fe14 73.85(7) 2_656 . ? 
Fe9 S13 Fe14 140.26(8) 2_556 . ? 
Fe15 S13 Fe14 89.90(7) . . ? 
Fe16 S13 Fe14 81.18(9) 1_554 . ? 
Fe20 S14 Fe17 133.82(6) . 1_454 ? 
Fe20 S14 Fe11 90.24(9) . 1_454 ? 
Fe17 S14 Fe11 70.02(6) 1_454 1_454 ? 
Fe20 S14 Fe8 133.44(8) . 2_646 ? 
Fe17 S14 Fe8 87.36(11) 1_454 2_646 ? 
Fe11 S14 Fe8 130.02(8) 1_454 2_646 ? 
Fe20 S14 Fe4 88.25(11) . . ? 
Fe17 S14 Fe4 133.22(9) 1_454 . ? 
Fe11 S14 Fe4 94.99(11) 1_454 . ? 
Fe8 S14 Fe4 68.58(4) 2_646 . ? 
Fe20 S14 Fe6 69.88(6) . 2_546 ? 
Fe17 S14 Fe6 89.60(9) 1_454 2_546 ? 
Fe11 S14 Fe6 127.93(6) 1_454 2_546 ? 
Fe8 S14 Fe6 94.37(11) 2_646 2_546 ? 
Fe4 S14 Fe6 130.11(8) . 2_546 ? 
Fe1 S15 Fe15 83.62(9) . . ? 
Fe1 S15 Fe16 76.68(6) . . ? 
Fe15 S15 Fe16 82.38(9) . . ? 
Fe1 S15 Fe8 130.00(7) . 1_455 ? 
Fe15 S15 Fe8 129.25(8) . 1_455 ? 
Fe16 S15 Fe8 73.03(6) . 1_455 ? 
Fe1 S15 Fe6 73.30(6) . . ? 
Fe15 S15 Fe6 129.33(8) . . ? 
Fe16 S15 Fe6 131.91(6) . . ? 
Fe8 S15 Fe6 99.25(8) 1_455 . ? 
Fe1 S15 Fe9 134.31(11) . 2_556 ? 
Fe15 S15 Fe9 72.57(7) . 2_556 ? 
Fe16 S15 Fe9 134.97(10) . 2_556 ? 
Fe8 S15 Fe9 94.56(10) 1_455 2_556 ? 
Fe6 S15 Fe9 92.28(12) . 2_556 ? 
Fe18 S16 Fe3 82.93(11) 1_655 . ? 
Fe18 S16 Fe13 86.62(10) 1_655 1_656 ? 
Fe3 S16 Fe13 89.56(11) . 1_656 ? 
Fe18 S16 Fe16 70.30(6) 1_655 1_655 ? 
Fe3 S16 Fe16 130.31(7) . 1_655 ? 
Fe13 S16 Fe16 128.01(7) 1_656 1_655 ? 
Fe18 S16 Fe15 134.10(7) 1_655 1_656 ? 
Fe3 S16 Fe15 133.99(7) . 1_656 ? 
Fe13 S16 Fe15 70.66(5) 1_656 1_656 ? 
Fe16 S16 Fe15 92.67(8) 1_655 1_656 ? 
Fe18 S16 Fe1 132.22(8) 1_655 . ? 
Fe3 S16 Fe1 69.13(6) . . ? 
Fe13 S16 Fe1 129.24(8) 1_656 . ? 
Fe16 S16 Fe1 98.92(9) 1_655 . ? 
Fe15 S16 Fe1 91.46(9) 1_656 . ? 
Fe9 S17 Fe8 85.42(11) 1_554 2_646 ? 
Fe9 S17 Fe6 87.77(13) 1_554 2_646 ? 
Fe8 S17 Fe6 81.65(11) 2_646 2_646 ? 
Fe9 S17 Fe20 134.52(11) 1_554 1_655 ? 
Fe8 S17 Fe20 131.08(8) 2_646 1_655 ? 
Fe6 S17 Fe20 74.75(5) 2_646 1_655 ? 
Fe9 S17 Fe2 66.30(10) 1_554 1_554 ? 
Fe8 S17 Fe2 133.02(9) 2_646 1_554 ? 
Fe6 S17 Fe2 130.56(10) 2_646 1_554 ? 
Fe20 S17 Fe2 93.81(12) 1_655 1_554 ? 
Fe9 S17 Fe4 134.33(9) 1_554 . ? 
Fe8 S17 Fe4 73.66(6) 2_646 . ? 
Fe6 S17 Fe4 127.04(8) 2_646 . ? 
Fe20 S17 Fe4 87.36(12) 1_655 . ? 
Fe2 S17 Fe4 99.44(10) 1_554 . ? 
Fe2 S18 Fe20 88.61(13) . . ? 
Fe2 S18 Fe11 96.57(12) . 1_455 ? 
Fe20 S18 Fe11 85.54(10) . 1_455 ? 
Fe2 S18 Fe17 134.66(11) . 1_455 ? 
Fe20 S18 Fe17 132.97(7) . 1_455 ? 
Fe11 S18 Fe17 73.88(6) 1_455 1_455 ? 
Fe2 S18 Fe6 130.96(11) . 2_546 ? 
Fe20 S18 Fe6 73.74(6) . 2_546 ? 
Fe11 S18 Fe6 126.10(6) 1_455 2_546 ? 
Fe17 S18 Fe6 84.96(10) 1_455 2_546 ? 
Fe2 S18 Fe9 64.60(8) . . ? 
Fe20 S18 Fe9 134.85(11) . . ? 
Fe11 S18 Fe9 130.71(10) 1_455 . ? 
Fe17 S18 Fe9 88.00(12) 1_455 . ? 
Fe6 S18 Fe9 96.33(12) 2_546 . ? 
Fe12 S19 Fe7 85.59(10) . 1_655 ? 
Fe12 S19 Fe10 84.32(9) . 1_654 ? 
Fe7 S19 Fe10 77.51(8) 1_655 1_654 ? 
Fe12 S19 Fe13 131.51(9) . 1_655 ? 
Fe7 S19 Fe13 74.28(7) 1_655 1_655 ? 
Fe10 S19 Fe13 130.94(9) 1_654 1_655 ? 
Fe12 S19 Fe3 131.93(9) . 1_554 ? 
Fe7 S19 Fe3 128.39(9) 1_655 1_554 ? 
Fe10 S19 Fe3 73.87(6) 1_654 1_554 ? 
Fe13 S19 Fe3 93.65(12) 1_655 1_554 ? 
Fe12 S19 Fe19 69.24(15) . . ? 
Fe7 S19 Fe19 133.39(15) 1_655 . ? 
Fe10 S19 Fe19 134.39(15) 1_654 . ? 
Fe13 S19 Fe19 93.45(18) 1_655 . ? 
Fe3 S19 Fe19 96.54(16) 1_554 . ? 
Fe19 S20 Fe3 84.35(15) . . ? 
Fe19 S20 Fe18 88.59(18) . 1_655 ? 
Fe3 S20 Fe18 87.52(13) . 1_655 ? 
Fe19 S20 Fe12 69.46(15) . . ? 
Fe3 S20 Fe12 132.53(9) . . ? 
Fe18 S20 Fe12 128.74(9) 1_655 . ? 
Fe19 S20 Fe5 138.73(16) . 1_655 ? 
Fe3 S20 Fe5 131.04(9) . 1_655 ? 
Fe18 S20 Fe5 74.87(6) 1_655 1_655 ? 
Fe12 S20 Fe5 91.71(9) . 1_655 ? 
Fe19 S20 Fe10 135.46(15) . 1_655 ? 
Fe3 S20 Fe10 73.33(6) . 1_655 ? 
Fe18 S20 Fe10 127.21(8) 1_655 1_655 ? 
Fe12 S20 Fe10 98.12(9) . 1_655 ? 
Fe5 S20 Fe10 81.81(9) 1_655 1_655 ?