 
data_pyrrhotite-6C_Cc 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 Undecairon duodecasulfide 
; 
_chemical_name_common       'Pyrrhotite 6C'
_chemical_melting_point           ? 
_chemical_formula_moiety     'Fe11 S12'
_chemical_formula_sum         'Fe11 S12' 
_chemical_formula_weight          999.07 
 
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    'C c' 
_symmetry_space_group_name_Hall   'C -2yc'
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 'x, -y, z+1/2' 
 'x+1/2, y+1/2, z' 
 'x+1/2, -y+1/2, z+1/2' 
 
_cell_length_a                    6.8973(15) 
_cell_length_b                    11.954(3) 
_cell_length_c                    17.602(4) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  101.302(4) 
_cell_angle_gamma                 90.00 
_cell_volume                      1423.1(5) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     1697 
_cell_measurement_theta_min      3.408 
_cell_measurement_theta_max     26.040
 
_exptl_crystal_description       'sphere'
_exptl_crystal_colour            'black'
_exptl_crystal_size_min          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_max          0.12
_exptl_crystal_density_meas       . 
_exptl_crystal_density_diffrn     4.663 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1912 
_exptl_absorpt_coefficient_mu     12.585 
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.210
_exptl_absorpt_correction_T_max  0.221
_exptl_absorpt_process_details     'SADABS (Bruker, 2001)'
 
_exptl_special_details 
; 
 The crystal was ground to an approximate sphere. 
; 
 
_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      'φ and ω 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             3186 
_diffrn_reflns_av_R_equivalents   0.0234 
_diffrn_reflns_av_sigmaI/netI     0.0347 
_diffrn_reflns_limit_h_min        -8 
_diffrn_reflns_limit_h_max        7 
_diffrn_reflns_limit_k_min        -12 
_diffrn_reflns_limit_k_max        14 
_diffrn_reflns_limit_l_min        -21 
_diffrn_reflns_limit_l_max        12 
_diffrn_reflns_theta_min          3.46 
_diffrn_reflns_theta_max          26.36
_diffrn_measured_fraction_theta_max    0.901 
_diffrn_reflns_theta_full              25.00 
_diffrn_measured_fraction_theta_full   0.982  
_reflns_number_total              1800 
_reflns_number_gt                 1492 
_reflns_threshold_expression      >2σ(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, 1997)
;
_computing_publication_material   SHELXL-97  
 
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0398P)²+2.2179P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        . 
_refine_ls_abs_structure_details 
 'Flack H D (1983), Acta Cryst. A39, 876-881' 
_refine_ls_abs_structure_Flack    0.516(4) 
_refine_ls_number_reflns          1800 
_refine_ls_number_parameters      222 
_refine_ls_number_restraints      2 
_refine_ls_R_factor_all           0.0368 
_refine_ls_R_factor_gt            0.0288 
_refine_ls_wR_factor_ref          0.0801 
_refine_ls_wR_factor_gt           0.0726 
_refine_ls_goodness_of_fit_ref    0.971 
_refine_ls_restrained_S_all       0.971 
_refine_ls_shift/su_max           0.706 
_refine_ls_shift/su_mean          0.179 
_refine_diff_density_max    0.514 
_refine_diff_density_min   -0.696 
_refine_diff_density_rms    0.162 
 
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 0.1226(5) 0.1315(6) 0.0015(2) 0.0235(10) Uani 1 1 d . . . 
Fe2 Fe 0.2264(7) 0.1314(5) 0.1692(2) 0.0262(10) Uani 1 1 d . . . 
Fe3 Fe 0.2813(6) 0.1125(3) 0.33452(18) 0.0208(9) Uani 1 1 d . . . 
Fe4 Fe 0.3925(8) 0.1299(5) 0.50198(17) 0.0265(11) Uani 1 1 d . . . 
Fe5 Fe 0.4715(10) 0.1265(3) 0.67066(18) 0.0216(10) Uani 1 1 d . . . 
Fe6 Fe 0.5354(9) 0.1242(3) 0.83903(17) 0.0238(14) Uani 0.891(6) 1 d P . . 
Fe7 Fe 0.6402(14) 0.1211(6) 0.0078(4) 0.0321(18) Uani 0.667(5) 1 d P . . 
Fe8 Fe 0.6983(10) 0.1293(5) 0.1632(4) 0.0125(14) Uani 0.555(5) 1 d P . . 
Fe9 Fe 0.8125(8) 0.1211(3) 0.33007(19) 0.0210(10) Uani 1 1 d . . . 
Fe10 Fe 0.8683(10) 0.1257(4) 0.50054(18) 0.0260(11) Uani 1 1 d . . . 
Fe11 Fe 0.9557(10) 0.1348(5) 0.6679(2) 0.0171(11) Uani 0.875(6) 1 d P . . 
Fe12 Fe 0.0604(8) 0.1128(3) 0.83363(16) 0.0206(9) Uani 1 1 d . . . 
S1 S 0.3409(9) 0.0416(4) 0.9240(4) 0.0152(10) Uani 1 1 d . . . 
S2 S 0.5060(9) 0.0408(4) 0.2528(3) 0.0133(11) Uani 1 1 d . . . 
S3 S 0.6723(9) 0.0436(3) 0.5866(4) 0.0119(8) Uani 1 1 d . . . 
S4 S 0.8380(9) 0.0416(4) 0.9180(4) 0.0104(8) Uani 1 1 d . . . 
S5 S 0.0040(9) 0.0409(4) 0.2449(3) 0.0122(10) Uani 1 1 d . . . 
S6 S 0.1710(9) 0.0419(3) 0.5856(4) 0.0123(8) Uani 1 1 d . . . 
S7 S 0.4180(7) 0.2089(4) 0.0824(3) 0.0117(10) Uani 1 1 d . . . 
S8 S 0.5860(8) 0.2077(4) 0.4118(3) 0.0128(11) Uani 1 1 d . . . 
S9 S 0.7580(8) 0.2086(4) 0.7571(3) 0.0112(11) Uani 1 1 d . . . 
S10 S 0.9234(8) 0.2090(4) 0.0874(3) 0.0135(10) Uani 1 1 d . . . 
S11 S 0.0899(8) 0.2089(4) 0.4209(3) 0.0140(11) Uani 1 1 d . . . 
S12 S 0.2574(7) 0.2077(4) 0.7523(3) 0.0089(10) Uani 1 1 d . . . 
 
 
_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 S10 2.417(7) 1_455 ? 
Fe1 S7 2.428(6) . ? 
Fe1 S8 2.470(7) 4_454 ? 
Fe1 S4 2.458(7) 1_454 ? 
Fe1 S1 2.468(8) 1_554 ? 
Fe1 S6 2.531(7) 2_554 ? 
Fe1 Fe2 2.897(4) . ? 
Fe1 Fe12 2.911(4) 1_554 ? 
Fe2 S7 2.394(7) . ? 
Fe2 S10 2.474(7) 1_455 ? 
Fe2 S5 2.470(8) . ? 
Fe2 S2 2.439(7) . ? 
Fe2 S9 2.443(8) 4_454 ? 
Fe2 S6 2.526(7) 2_554 ? 
Fe2 Fe3 2.869(5) . ? 
Fe3 S5 2.387(7) . ? 
Fe3 S1 2.406(7) 2_554 ? 
Fe3 S11 2.484(7) . ? 
Fe3 S2 2.466(7) . ? 
Fe3 S9 2.523(6) 4_454 ? 
Fe3 S8 2.538(7) . ? 
Fe3 Fe4 2.904(3) . ? 
Fe4 S10 2.426(7) 4_455 ? 
Fe4 S8 2.448(8) . ? 
Fe4 S3 2.425(7) . ? 
Fe4 S11 2.472(7) . ? 
Fe4 S1 2.454(8) 2_554 ? 
Fe4 S6 2.547(8) . ? 
Fe4 Fe5 2.912(4) . ? 
Fe5 S10 2.436(6) 4_455 ? 
Fe5 S12 2.454(7) . ? 
Fe5 S2 2.451(6) 2 ? 
Fe5 S3 2.428(8) . ? 
Fe5 S6 2.518(7) . ? 
Fe5 S9 2.451(7) . ? 
Fe5 Fe6 2.910(3) . ? 
Fe6 S1 2.408(8) . ? 
Fe6 S12 2.420(7) . ? 
Fe6 S11 2.447(7) 4 ? 
Fe6 S2 2.473(6) 2 ? 
Fe6 S4 2.475(7) . ? 
Fe6 S9 2.514(7) . ? 
Fe6 Fe7 2.916(7) 1_556 ? 
Fe7 S10 2.411(9) . ? 
Fe7 S3 2.393(8) 2_554 ? 
Fe7 S4 2.471(10) 1_554 ? 
Fe7 S7 2.442(10) . ? 
Fe7 S11 2.526(8) 4_554 ? 
Fe7 S1 2.479(10) 1_554 ? 
Fe7 Fe8 2.687(6) . ? 
Fe7 Fe6 2.916(7) 1_554 ? 
Fe8 S7 2.364(8) . ? 
Fe8 S10 2.432(8) . ? 
Fe8 S3 2.455(8) 2_554 ? 
Fe8 S12 2.485(8) 4_554 ? 
Fe8 S2 2.488(9) . ? 
Fe8 S5 2.538(7) 1_655 ? 
Fe8 Fe9 2.890(7) . ? 
Fe9 S5 2.385(8) 1_655 ? 
Fe9 S2 2.472(8) . ? 
Fe9 S12 2.450(6) 4_554 ? 
Fe9 S4 2.470(6) 2_554 ? 
Fe9 S11 2.474(8) 1_655 ? 
Fe9 S8 2.542(8) . ? 
Fe9 Fe10 2.950(3) . ? 
Fe10 S7 2.431(6) 4 ? 
Fe10 S3 2.426(8) . ? 
Fe10 S8 2.449(8) . ? 
Fe10 S4 2.457(7) 2_554 ? 
Fe10 S11 2.476(8) 1_655 ? 
Fe10 S6 2.526(8) 1_655 ? 
Fe10 Fe11 2.890(4) . ? 
Fe11 S7 2.381(6) 4 ? 
Fe11 S3 2.442(7) . ? 
Fe11 S12 2.467(7) 1_655 ? 
Fe11 S5 2.487(7) 2_655 ? 
Fe11 S9 2.438(8) . ? 
Fe11 S6 2.525(8) 1_655 ? 
Fe11 Fe12 2.877(4) 1_655 ? 
Fe12 S5 2.393(6) 2 ? 
Fe12 S1 2.406(8) . ? 
Fe12 S12 2.438(7) . ? 
Fe12 S4 2.485(8) 1_455 ? 
Fe12 S9 2.525(8) 1_455 ? 
Fe12 S8 2.537(6) 4_455 ? 
Fe12 Fe11 2.877(4) 1_455 ? 
Fe12 Fe1 2.911(4) 1_556 ? 
S1 Fe3 2.406(7) 2 ? 
S1 Fe4 2.454(8) 2 ? 
S1 Fe1 2.468(8) 1_556 ? 
S1 Fe7 2.479(10) 1_556 ? 
S2 Fe5 2.451(6) 2_554 ? 
S2 Fe6 2.473(6) 2_554 ? 
S3 Fe7 2.393(8) 2 ? 
S3 Fe8 2.455(8) 2 ? 
S4 Fe7 2.471(10) 1_556 ? 
S4 Fe1 2.458(7) 1_656 ? 
S4 Fe10 2.457(7) 2 ? 
S4 Fe9 2.470(6) 2 ? 
S4 Fe12 2.485(8) 1_655 ? 
S5 Fe12 2.393(6) 2_554 ? 
S5 Fe9 2.385(8) 1_455 ? 
S5 Fe11 2.487(7) 2_454 ? 
S5 Fe8 2.538(7) 1_455 ? 
S6 Fe2 2.526(7) 2 ? 
S6 Fe11 2.525(8) 1_455 ? 
S6 Fe10 2.525(8) 1_455 ? 
S6 Fe1 2.531(7) 2 ? 
S7 Fe11 2.381(6) 4_454 ? 
S7 Fe10 2.431(6) 4_454 ? 
S8 Fe1 2.470(7) 4 ? 
S8 Fe12 2.537(6) 4_554 ? 
S9 Fe2 2.443(8) 4 ? 
S9 Fe3 2.523(6) 4 ? 
S9 Fe12 2.525(8) 1_655 ? 
S10 Fe1 2.417(7) 1_655 ? 
S10 Fe4 2.426(7) 4_554 ? 
S10 Fe5 2.436(6) 4_554 ? 
S10 Fe2 2.474(7) 1_655 ? 
S11 Fe6 2.447(7) 4_454 ? 
S11 Fe10 2.475(8) 1_455 ? 
S11 Fe9 2.474(8) 1_455 ? 
S11 Fe7 2.526(8) 4_455 ? 
S12 Fe9 2.450(6) 4_455 ? 
S12 Fe11 2.467(7) 1_455 ? 
S12 Fe8 2.485(8) 4_455 ? 
 
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 
S10 Fe1 S7 90.1(2) 1_455 . ? 
S10 Fe1 S8 95.8(3) 1_455 4_454 ? 
S7 Fe1 S8 92.7(3) . 4_454 ? 
S10 Fe1 S4 93.23(18) 1_455 1_454 ? 
S7 Fe1 S4 175.9(3) . 1_454 ? 
S8 Fe1 S4 89.3(2) 4_454 1_454 ? 
S10 Fe1 S1 174.8(3) 1_455 1_554 ? 
S7 Fe1 S1 87.56(18) . 1_554 ? 
S8 Fe1 S1 89.0(2) 4_454 1_554 ? 
S4 Fe1 S1 88.9(3) 1_454 1_554 ? 
S10 Fe1 S6 88.6(3) 1_455 2_554 ? 
S7 Fe1 S6 88.3(2) . 2_554 ? 
S8 Fe1 S6 175.5(4) 4_454 2_554 ? 
S4 Fe1 S6 89.4(3) 1_454 2_554 ? 
S1 Fe1 S6 86.7(3) 1_554 2_554 ? 
S10 Fe1 Fe2 54.60(18) 1_455 . ? 
S7 Fe1 Fe2 52.54(17) . . ? 
S8 Fe1 Fe2 128.7(4) 4_454 . ? 
S4 Fe1 Fe2 128.2(3) 1_454 . ? 
S1 Fe1 Fe2 120.5(3) 1_554 . ? 
S6 Fe1 Fe2 55.0(2) 2_554 . ? 
S10 Fe1 Fe12 132.5(3) 1_455 1_554 ? 
S7 Fe1 Fe12 124.3(3) . 1_554 ? 
S8 Fe1 Fe12 55.54(17) 4_454 1_554 ? 
S4 Fe1 Fe12 54.4(2) 1_454 1_554 ? 
S1 Fe1 Fe12 52.36(18) 1_554 1_554 ? 
S6 Fe1 Fe12 120.5(3) 2_554 1_554 ? 
Fe2 Fe1 Fe12 172.8(2) . 1_554 ? 
S7 Fe2 S10 89.6(2) . 1_455 ? 
S7 Fe2 S5 173.1(3) . . ? 
S10 Fe2 S5 86.3(2) 1_455 . ? 
S7 Fe2 S2 95.0(2) . . ? 
S10 Fe2 S2 174.7(3) 1_455 . ? 
S5 Fe2 S2 88.9(3) . . ? 
S7 Fe2 S9 96.3(3) . 4_454 ? 
S10 Fe2 S9 92.0(3) 1_455 4_454 ? 
S5 Fe2 S9 89.3(2) . 4_454 ? 
S2 Fe2 S9 90.2(3) . 4_454 ? 
S7 Fe2 S6 89.2(3) . 2_554 ? 
S10 Fe2 S6 87.4(3) 1_455 2_554 ? 
S5 Fe2 S6 85.2(3) . 2_554 ? 
S2 Fe2 S6 89.9(3) . 2_554 ? 
S9 Fe2 S6 174.5(4) 4_454 2_554 ? 
S7 Fe2 Fe3 134.3(3) . . ? 
S10 Fe2 Fe3 123.3(2) 1_455 . ? 
S5 Fe2 Fe3 52.46(16) . . ? 
S2 Fe2 Fe3 54.63(19) . . ? 
S9 Fe2 Fe3 56.02(17) 4_454 . ? 
S6 Fe2 Fe3 120.1(3) 2_554 . ? 
S7 Fe2 Fe1 53.62(16) . . ? 
S10 Fe2 Fe1 52.79(18) 1_455 . ? 
S5 Fe2 Fe1 119.6(3) . . ? 
S2 Fe2 Fe1 128.6(3) . . ? 
S9 Fe2 Fe1 128.2(4) 4_454 . ? 
S6 Fe2 Fe1 55.1(2) 2_554 . ? 
Fe3 Fe2 Fe1 172.1(3) . . ? 
S5 Fe3 S1 99.8(2) . 2_554 ? 
S5 Fe3 S11 96.8(2) . . ? 
S1 Fe3 S11 89.8(3) 2_554 . ? 
S5 Fe3 S2 90.2(3) . . ? 
S1 Fe3 S2 94.0(2) 2_554 . ? 
S11 Fe3 S2 171.4(2) . . ? 
S5 Fe3 S9 89.4(2) . 4_454 ? 
S1 Fe3 S9 170.7(3) 2_554 4_454 ? 
S11 Fe3 S9 87.3(2) . 4_454 ? 
S2 Fe3 S9 87.7(2) . 4_454 ? 
S5 Fe3 S8 170.8(3) . . ? 
S1 Fe3 S8 88.6(2) 2_554 . ? 
S11 Fe3 S8 87.0(2) . . ? 
S2 Fe3 S8 85.4(2) . . ? 
S9 Fe3 S8 82.4(2) 4_454 . ? 
S5 Fe3 Fe2 55.1(2) . . ? 
S1 Fe3 Fe2 134.1(2) 2_554 . ? 
S11 Fe3 Fe2 127.2(2) . . ? 
S2 Fe3 Fe2 53.76(18) . . ? 
S9 Fe3 Fe2 53.42(18) 4_454 . ? 
S8 Fe3 Fe2 116.1(2) . . ? 
S5 Fe3 Fe4 135.6(3) . . ? 
S1 Fe3 Fe4 54.1(2) 2_554 . ? 
S11 Fe3 Fe4 53.95(18) . . ? 
S2 Fe3 Fe4 123.1(2) . . ? 
S9 Fe3 Fe4 117.6(2) 4_454 . ? 
S8 Fe3 Fe4 52.96(18) . . ? 
Fe2 Fe3 Fe4 168.52(17) . . ? 
S10 Fe4 S8 96.2(3) 4_455 . ? 
S10 Fe4 S3 89.7(2) 4_455 . ? 
S8 Fe4 S3 95.2(3) . . ? 
S10 Fe4 S11 90.9(2) 4_455 . ? 
S8 Fe4 S11 89.3(2) . . ? 
S3 Fe4 S11 175.4(4) . . ? 
S10 Fe4 S1 174.3(4) 4_455 2_554 ? 
S8 Fe4 S1 89.5(3) . 2_554 ? 
S3 Fe4 S1 89.9(3) . 2_554 ? 
S11 Fe4 S1 89.0(3) . 2_554 ? 
S10 Fe4 S6 87.7(2) 4_455 . ? 
S8 Fe4 S6 175.0(4) . . ? 
S3 Fe4 S6 88.0(3) . . ? 
S11 Fe4 S6 87.5(3) . . ? 
S1 Fe4 S6 86.6(3) 2_554 . ? 
S10 Fe4 Fe3 131.3(3) 4_455 . ? 
S8 Fe4 Fe3 55.83(17) . . ? 
S3 Fe4 Fe3 127.8(3) . . ? 
S11 Fe4 Fe3 54.31(18) . . ? 
S1 Fe4 Fe3 52.54(17) 2_554 . ? 
S6 Fe4 Fe3 119.2(3) . . ? 
S10 Fe4 Fe5 53.37(17) 4_455 . ? 
S8 Fe4 Fe5 130.5(4) . . ? 
S3 Fe4 Fe5 53.2(2) . . ? 
S11 Fe4 Fe5 124.2(3) . . ? 
S1 Fe4 Fe5 122.4(3) 2_554 . ? 
S6 Fe4 Fe5 54.44(19) . . ? 
Fe3 Fe4 Fe5 173.3(3) . . ? 
S10 Fe5 S12 90.4(2) 4_455 . ? 
S10 Fe5 S2 177.7(4) 4_455 2 ? 
S12 Fe5 S2 88.7(3) . 2 ? 
S10 Fe5 S3 89.4(2) 4_455 . ? 
S12 Fe5 S3 177.8(4) . . ? 
S2 Fe5 S3 91.5(2) 2 . ? 
S10 Fe5 S6 88.1(3) 4_455 . ? 
S12 Fe5 S6 89.3(3) . . ? 
S2 Fe5 S6 89.8(3) 2 . ? 
S3 Fe5 S6 88.6(2) . . ? 
S10 Fe5 S9 92.8(3) 4_455 . ? 
S12 Fe5 S9 89.0(2) . . ? 
S2 Fe5 S9 89.3(2) 2 . ? 
S3 Fe5 S9 93.2(3) . . ? 
S6 Fe5 S9 178.0(4) . . ? 
S10 Fe5 Fe4 53.04(17) 4_455 . ? 
S12 Fe5 Fe4 125.3(3) . . ? 
S2 Fe5 Fe4 126.2(3) 2 . ? 
S3 Fe5 Fe4 53.08(18) . . ? 
S6 Fe5 Fe4 55.4(2) . . ? 
S9 Fe5 Fe4 126.5(3) . . ? 
S10 Fe5 Fe6 126.6(2) 4_455 . ? 
S12 Fe5 Fe6 52.80(18) . . ? 
S2 Fe5 Fe6 54.12(17) 2 . ? 
S3 Fe5 Fe6 128.8(3) . . ? 
S6 Fe5 Fe6 123.0(3) . . ? 
S9 Fe5 Fe6 55.14(18) . . ? 
Fe4 Fe5 Fe6 177.9(4) . . ? 
S1 Fe6 S12 95.3(3) . . ? 
S1 Fe6 S11 90.5(3) . 4 ? 
S12 Fe6 S11 92.7(2) . 4 ? 
S1 Fe6 S2 93.7(2) . 2 ? 
S12 Fe6 S2 89.0(3) . 2 ? 
S11 Fe6 S2 175.3(4) 4 2 ? 
S1 Fe6 S4 89.9(3) . . ? 
S12 Fe6 S4 174.6(4) . . ? 
S11 Fe6 S4 88.8(3) 4 . ? 
S2 Fe6 S4 89.1(2) 2 . ? 
S1 Fe6 S9 176.3(3) . . ? 
S12 Fe6 S9 88.3(2) . . ? 
S11 Fe6 S9 88.3(2) 4 . ? 
S2 Fe6 S9 87.4(3) 2 . ? 
S4 Fe6 S9 86.5(3) . . ? 
S1 Fe6 Fe7 54.5(2) . 1_556 ? 
S12 Fe6 Fe7 130.9(3) . 1_556 ? 
S11 Fe6 Fe7 55.4(2) 4 1_556 ? 
S2 Fe6 Fe7 126.1(2) 2 1_556 ? 
S4 Fe6 Fe7 53.8(2) . 1_556 ? 
S9 Fe6 Fe7 122.1(3) . 1_556 ? 
S1 Fe6 Fe5 130.1(3) . . ? 
S12 Fe6 Fe5 53.89(18) . . ? 
S11 Fe6 Fe5 124.6(2) 4 . ? 
S2 Fe6 Fe5 53.44(16) 2 . ? 
S4 Fe6 Fe5 121.2(3) . . ? 
S9 Fe6 Fe5 53.12(19) . . ? 
Fe7 Fe6 Fe5 174.5(3) 1_556 . ? 
S10 Fe7 S3 92.8(3) . 2_554 ? 
S10 Fe7 S4 93.0(4) . 1_554 ? 
S3 Fe7 S4 93.1(3) 2_554 1_554 ? 
S10 Fe7 S7 91.3(3) . . ? 
S3 Fe7 S7 92.2(4) 2_554 . ? 
S4 Fe7 S7 172.9(4) 1_554 . ? 
S10 Fe7 S11 90.0(3) . 4_554 ? 
S3 Fe7 S11 177.1(5) 2_554 4_554 ? 
S4 Fe7 S11 87.1(3) 1_554 4_554 ? 
S7 Fe7 S11 87.3(3) . 4_554 ? 
S10 Fe7 S1 176.7(4) . 1_554 ? 
S3 Fe7 S1 90.1(3) 2_554 1_554 ? 
S4 Fe7 S1 88.4(3) 1_554 1_554 ? 
S7 Fe7 S1 87.0(3) . 1_554 ? 
S11 Fe7 S1 87.1(3) 4_554 1_554 ? 
S10 Fe7 Fe8 56.7(2) . . ? 
S3 Fe7 Fe8 57.4(3) 2_554 . ? 
S4 Fe7 Fe8 132.4(4) 1_554 . ? 
S7 Fe7 Fe8 54.6(2) . . ? 
S11 Fe7 Fe8 124.2(4) 4_554 . ? 
S1 Fe7 Fe8 124.1(4) 1_554 . ? 
S10 Fe7 Fe6 126.7(4) . 1_554 ? 
S3 Fe7 Fe6 125.3(3) 2_554 1_554 ? 
S4 Fe7 Fe6 53.9(2) 1_554 1_554 ? 
S7 Fe7 Fe6 119.1(3) . 1_554 ? 
S11 Fe7 Fe6 52.9(2) 4_554 1_554 ? 
S1 Fe7 Fe6 52.2(2) 1_554 1_554 ? 
Fe8 Fe7 Fe6 173.7(3) . 1_554 ? 
S7 Fe8 S10 92.7(3) . . ? 
S7 Fe8 S3 92.6(3) . 2_554 ? 
S10 Fe8 S3 90.8(3) . 2_554 ? 
S7 Fe8 S12 94.5(3) . 4_554 ? 
S10 Fe8 S12 89.8(3) . 4_554 ? 
S3 Fe8 S12 172.9(4) 2_554 4_554 ? 
S7 Fe8 S2 94.5(3) . . ? 
S10 Fe8 S2 172.7(4) . . ? 
S3 Fe8 S2 90.0(3) 2_554 . ? 
S12 Fe8 S2 88.6(3) 4_554 . ? 
S7 Fe8 S5 177.6(4) . 1_655 ? 
S10 Fe8 S5 85.7(2) . 1_655 ? 
S3 Fe8 S5 85.6(2) 2_554 1_655 ? 
S12 Fe8 S5 87.3(3) 4_554 1_655 ? 
S2 Fe8 S5 87.2(3) . 1_655 ? 
S7 Fe8 Fe7 57.4(3) . . ? 
S10 Fe8 Fe7 55.9(2) . . ? 
S3 Fe8 Fe7 55.2(3) 2_554 . ? 
S12 Fe8 Fe7 130.1(4) 4_554 . ? 
S2 Fe8 Fe7 129.7(3) . . ? 
S5 Fe8 Fe7 120.2(3) 1_655 . ? 
S7 Fe8 Fe9 130.8(3) . . ? 
S10 Fe8 Fe9 119.7(3) . . ? 
S3 Fe8 Fe9 120.4(3) 2_554 . ? 
S12 Fe8 Fe9 53.60(19) 4_554 . ? 
S2 Fe8 Fe9 54.1(2) . . ? 
S5 Fe8 Fe9 51.6(2) 1_655 . ? 
Fe7 Fe8 Fe9 171.8(2) . . ? 
S5 Fe9 S2 91.0(3) 1_655 . ? 
S5 Fe9 S12 91.7(2) 1_655 4_554 ? 
S2 Fe9 S12 89.7(3) . 4_554 ? 
S5 Fe9 S4 95.6(2) 1_655 2_554 ? 
S2 Fe9 S4 89.3(2) . 2_554 ? 
S12 Fe9 S4 172.7(3) 4_554 2_554 ? 
S5 Fe9 S11 97.1(3) 1_655 1_655 ? 
S2 Fe9 S11 171.8(4) . 1_655 ? 
S12 Fe9 S11 91.3(2) 4_554 1_655 ? 
S4 Fe9 S11 88.7(3) 2_554 1_655 ? 
S5 Fe9 S8 175.5(3) 1_655 . ? 
S2 Fe9 S8 85.1(3) . . ? 
S12 Fe9 S8 86.0(2) 4_554 . ? 
S4 Fe9 S8 86.7(2) 2_554 . ? 
S11 Fe9 S8 86.8(2) 1_655 . ? 
S5 Fe9 Fe8 56.55(18) 1_655 . ? 
S2 Fe9 Fe8 54.6(2) . . ? 
S12 Fe9 Fe8 54.72(19) 4_554 . ? 
S4 Fe9 Fe8 129.4(2) 2_554 . ? 
S11 Fe9 Fe8 131.7(3) 1_655 . ? 
S8 Fe9 Fe8 119.1(3) . . ? 
S5 Fe9 Fe10 132.0(3) 1_655 . ? 
S2 Fe9 Fe10 119.6(2) . . ? 
S12 Fe9 Fe10 121.8(3) 4_554 . ? 
S4 Fe9 Fe10 53.01(18) 2_554 . ? 
S11 Fe9 Fe10 53.4(2) 1_655 . ? 
S8 Fe9 Fe10 52.33(18) . . ? 
Fe8 Fe9 Fe10 171.3(3) . . ? 
S7 Fe10 S3 89.4(2) 4 . ? 
S7 Fe10 S8 93.1(3) 4 . ? 
S3 Fe10 S8 95.1(3) . . ? 
S7 Fe10 S4 176.8(4) 4 2_554 ? 
S3 Fe10 S4 92.7(2) . 2_554 ? 
S8 Fe10 S4 89.1(2) . 2_554 ? 
S7 Fe10 S11 88.7(2) 4 1_655 ? 
S3 Fe10 S11 175.7(4) . 1_655 ? 
S8 Fe10 S11 88.9(2) . 1_655 ? 
S4 Fe10 S11 89.0(3) 2_554 1_655 ? 
S7 Fe10 S6 88.1(2) 4 1_655 ? 
S3 Fe10 S6 88.1(3) . 1_655 ? 
S8 Fe10 S6 176.6(4) . 1_655 ? 
S4 Fe10 S6 89.6(3) 2_554 1_655 ? 
S11 Fe10 S6 88.0(3) 1_655 1_655 ? 
S7 Fe10 Fe11 52.30(16) 4 . ? 
S3 Fe10 Fe11 53.82(18) . . ? 
S8 Fe10 Fe11 128.0(4) . . ? 
S4 Fe10 Fe11 127.6(3) 2_554 . ? 
S11 Fe10 Fe11 122.2(3) 1_655 . ? 
S6 Fe10 Fe11 55.1(2) 1_655 . ? 
S7 Fe10 Fe9 126.4(3) 4 . ? 
S3 Fe10 Fe9 130.5(2) . . ? 
S8 Fe10 Fe9 55.24(18) . . ? 
S4 Fe10 Fe9 53.42(17) 2_554 . ? 
S11 Fe10 Fe9 53.40(18) 1_655 . ? 
S6 Fe10 Fe9 121.6(3) 1_655 . ? 
Fe11 Fe10 Fe9 175.4(3) . . ? 
S7 Fe11 S3 90.2(3) 4 . ? 
S7 Fe11 S12 94.5(2) 4 1_655 ? 
S3 Fe11 S12 174.1(3) . 1_655 ? 
S7 Fe11 S5 173.6(4) 4 2_655 ? 
S3 Fe11 S5 87.0(2) . 2_655 ? 
S12 Fe11 S5 87.9(2) 1_655 2_655 ? 
S7 Fe11 S9 96.8(3) 4 . ? 
S3 Fe11 S9 93.1(3) . . ? 
S12 Fe11 S9 89.8(2) 1_655 . ? 
S5 Fe11 S9 89.2(3) 2_655 . ? 
S7 Fe11 S6 89.2(2) 4 1_655 ? 
S3 Fe11 S6 87.8(3) . 1_655 ? 
S12 Fe11 S6 88.8(3) 1_655 1_655 ? 
S5 Fe11 S6 84.8(3) 2_655 1_655 ? 
S9 Fe11 S6 174.0(4) . 1_655 ? 
S7 Fe11 Fe12 133.4(3) 4 1_655 ? 
S3 Fe11 Fe12 124.5(3) . 1_655 ? 
S12 Fe11 Fe12 53.62(19) 1_655 1_655 ? 
S5 Fe11 Fe12 52.38(15) 2_655 1_655 ? 
S9 Fe11 Fe12 55.99(19) . 1_655 ? 
S6 Fe11 Fe12 118.8(3) 1_655 1_655 ? 
S7 Fe11 Fe10 53.87(18) 4 . ? 
S3 Fe11 Fe10 53.3(2) . . ? 
S12 Fe11 Fe10 127.6(3) 1_655 . ? 
S5 Fe11 Fe10 120.2(3) 2_655 . ? 
S9 Fe11 Fe10 129.7(4) . . ? 
S6 Fe11 Fe10 55.1(2) 1_655 . ? 
Fe12 Fe11 Fe10 172.2(3) 1_655 . ? 
S5 Fe12 S1 99.6(2) 2 . ? 
S5 Fe12 S12 90.7(3) 2 . ? 
S1 Fe12 S12 94.8(3) . . ? 
S5 Fe12 S4 95.0(2) 2 1_455 ? 
S1 Fe12 S4 89.7(3) . 1_455 ? 
S12 Fe12 S4 172.1(2) . 1_455 ? 
S5 Fe12 S9 89.4(2) 2 1_455 ? 
S1 Fe12 S9 170.4(3) . 1_455 ? 
S12 Fe12 S9 88.4(2) . 1_455 ? 
S4 Fe12 S9 86.1(3) 1_455 1_455 ? 
S5 Fe12 S8 171.3(3) 2 4_455 ? 
S1 Fe12 S8 88.8(2) . 4_455 ? 
S12 Fe12 S8 86.4(2) . 4_455 ? 
S4 Fe12 S8 87.2(2) 1_455 4_455 ? 
S9 Fe12 S8 82.40(17) 1_455 4_455 ? 
S5 Fe12 Fe11 55.40(18) 2 1_455 ? 
S1 Fe12 Fe11 135.4(3) . 1_455 ? 
S12 Fe12 Fe11 54.55(18) . 1_455 ? 
S4 Fe12 Fe11 125.2(3) 1_455 1_455 ? 
S9 Fe12 Fe11 53.18(18) 1_455 1_455 ? 
S8 Fe12 Fe11 116.71(18) 4_455 1_455 ? 
S5 Fe12 Fe1 134.0(3) 2 1_556 ? 
S1 Fe12 Fe1 54.31(19) . 1_556 ? 
S12 Fe12 Fe1 124.9(3) . 1_556 ? 
S4 Fe12 Fe1 53.49(17) 1_455 1_556 ? 
S9 Fe12 Fe1 116.7(2) 1_455 1_556 ? 
S8 Fe12 Fe1 53.39(17) 4_455 1_556 ? 
Fe11 Fe12 Fe1 168.65(16) 1_455 1_556 ? 
Fe6 S1 Fe3 87.3(3) . 2 ? 
Fe6 S1 Fe12 85.3(3) . . ? 
Fe3 S1 Fe12 80.0(2) 2 . ? 
Fe6 S1 Fe4 130.7(3) . 2 ? 
Fe3 S1 Fe4 73.38(18) 2 2 ? 
Fe12 S1 Fe4 132.4(3) . 2 ? 
Fe6 S1 Fe1 129.7(2) . 1_556 ? 
Fe3 S1 Fe1 130.6(3) 2 1_556 ? 
Fe12 S1 Fe1 73.3(2) . 1_556 ? 
Fe4 S1 Fe1 95.3(3) 2 1_556 ? 
Fe6 S1 Fe7 73.3(3) . 1_556 ? 
Fe3 S1 Fe7 134.3(4) 2 1_556 ? 
Fe12 S1 Fe7 136.5(3) . 1_556 ? 
Fe4 S1 Fe7 88.6(3) 2 1_556 ? 
Fe1 S1 Fe7 91.8(3) 1_556 1_556 ? 
Fe9 S2 Fe5 127.9(3) . 2_554 ? 
Fe9 S2 Fe2 130.5(2) . . ? 
Fe5 S2 Fe2 91.8(3) 2_554 . ? 
Fe9 S2 Fe6 90.8(3) . 2_554 ? 
Fe5 S2 Fe6 72.44(15) 2_554 2_554 ? 
Fe2 S2 Fe6 133.2(3) . 2_554 ? 
Fe9 S2 Fe3 96.4(3) . . ? 
Fe5 S2 Fe3 128.9(3) 2_554 . ? 
Fe2 S2 Fe3 71.6(2) . . ? 
Fe6 S2 Fe3 84.5(3) 2_554 . ? 
Fe9 S2 Fe8 71.3(2) . . ? 
Fe5 S2 Fe8 88.6(3) 2_554 . ? 
Fe2 S2 Fe8 83.4(3) . . ? 
Fe6 S2 Fe8 137.6(3) 2_554 . ? 
Fe3 S2 Fe8 134.1(2) . . ? 
Fe7 S3 Fe10 88.3(4) 2 . ? 
Fe7 S3 Fe8 67.32(18) 2 2 ? 
Fe10 S3 Fe8 133.9(3) . 2 ? 
Fe7 S3 Fe11 132.8(4) 2 . ? 
Fe10 S3 Fe11 72.8(2) . . ? 
Fe8 S3 Fe11 95.2(3) 2 . ? 
Fe7 S3 Fe4 91.3(4) 2 . ? 
Fe10 S3 Fe4 85.3(3) . . ? 
Fe8 S3 Fe4 131.3(3) 2 . ? 
Fe11 S3 Fe4 128.25(17) . . ? 
Fe7 S3 Fe5 133.6(4) 2 . ? 
Fe10 S3 Fe5 132.04(17) . . ? 
Fe8 S3 Fe5 89.9(3) 2 . ? 
Fe11 S3 Fe5 87.0(3) . . ? 
Fe4 S3 Fe5 73.76(19) . . ? 
Fe7 S4 Fe1 85.7(3) 1_556 1_656 ? 
Fe7 S4 Fe10 85.9(3) 1_556 2 ? 
Fe1 S4 Fe10 92.1(3) 1_656 2 ? 
Fe7 S4 Fe9 136.3(3) 1_556 2 ? 
Fe1 S4 Fe9 132.0(3) 1_656 2 ? 
Fe10 S4 Fe9 73.56(17) 2 2 ? 
Fe7 S4 Fe12 137.2(2) 1_556 1_655 ? 
Fe1 S4 Fe12 72.2(2) 1_656 1_655 ? 
Fe10 S4 Fe12 129.9(3) 2 1_655 ? 
Fe9 S4 Fe12 82.6(3) 2 1_655 ? 
Fe7 S4 Fe6 72.3(3) 1_556 . ? 
Fe1 S4 Fe6 130.4(2) 1_656 . ? 
Fe10 S4 Fe6 128.4(3) 2 . ? 
Fe9 S4 Fe6 90.8(2) 2 . ? 
Fe12 S4 Fe6 94.5(3) 1_655 . ? 
Fe3 S5 Fe12 80.6(2) . 2_554 ? 
Fe3 S5 Fe9 84.9(2) . 1_455 ? 
Fe12 S5 Fe9 86.4(3) 2_554 1_455 ? 
Fe3 S5 Fe2 72.4(2) . . ? 
Fe12 S5 Fe2 130.5(3) 2_554 . ? 
Fe9 S5 Fe2 130.0(2) 1_455 . ? 
Fe3 S5 Fe11 131.9(3) . 2_454 ? 
Fe12 S5 Fe11 72.22(17) 2_554 2_454 ? 
Fe9 S5 Fe11 130.6(3) 1_455 2_454 ? 
Fe2 S5 Fe11 96.1(3) . 2_454 ? 
Fe3 S5 Fe8 134.0(2) . 1_455 ? 
Fe12 S5 Fe8 134.4(3) 2_554 1_455 ? 
Fe9 S5 Fe8 71.8(2) 1_455 1_455 ? 
Fe2 S5 Fe8 92.7(3) . 1_455 ? 
Fe11 S5 Fe8 92.0(3) 2_454 1_455 ? 
Fe5 S6 Fe2 88.3(3) . 2 ? 
Fe5 S6 Fe11 89.5(3) . 1_455 ? 
Fe2 S6 Fe11 93.8(4) 2 1_455 ? 
Fe5 S6 Fe4 70.2(2) . . ? 
Fe2 S6 Fe4 129.5(3) 2 . ? 
Fe11 S6 Fe4 129.53(15) 1_455 . ? 
Fe5 S6 Fe10 132.99(16) . 1_455 ? 
Fe2 S6 Fe10 133.1(3) 2 1_455 ? 
Fe11 S6 Fe10 69.82(19) 1_455 1_455 ? 
Fe4 S6 Fe10 90.8(3) . 1_455 ? 
Fe5 S6 Fe1 132.5(3) . 2 ? 
Fe2 S6 Fe1 69.89(12) 2 2 ? 
Fe11 S6 Fe1 132.1(3) 1_455 2 ? 
Fe4 S6 Fe1 91.5(3) . 2 ? 
Fe10 S6 Fe1 88.8(3) 1_455 2 ? 
Fe8 S7 Fe11 87.7(3) . 4_454 ? 
Fe8 S7 Fe2 87.1(3) . . ? 
Fe11 S7 Fe2 84.6(4) 4_454 . ? 
Fe8 S7 Fe10 133.5(3) . 4_454 ? 
Fe11 S7 Fe10 73.84(18) 4_454 4_454 ? 
Fe2 S7 Fe10 131.4(3) . 4_454 ? 
Fe8 S7 Fe1 133.8(3) . . ? 
Fe11 S7 Fe1 130.1(3) 4_454 . ? 
Fe2 S7 Fe1 73.83(18) . . ? 
Fe10 S7 Fe1 87.6(4) 4_454 . ? 
Fe8 S7 Fe7 68.0(2) . . ? 
Fe11 S7 Fe7 132.5(3) 4_454 . ? 
Fe2 S7 Fe7 131.3(3) . . ? 
Fe10 S7 Fe7 93.5(3) 4_454 . ? 
Fe1 S7 Fe7 93.7(3) . . ? 
Fe4 S8 Fe10 84.3(3) . . ? 
Fe4 S8 Fe1 83.2(3) . 4 ? 
Fe10 S8 Fe1 86.3(3) . 4 ? 
Fe4 S8 Fe9 133.3(3) . . ? 
Fe10 S8 Fe9 72.4(2) . . ? 
Fe1 S8 Fe9 133.0(3) 4 . ? 
Fe4 S8 Fe3 71.2(2) . . ? 
Fe10 S8 Fe3 129.3(2) . . ? 
Fe1 S8 Fe3 131.4(3) 4 . ? 
Fe9 S8 Fe3 92.9(2) . . ? 
Fe4 S8 Fe12 133.1(3) . 4_554 ? 
Fe10 S8 Fe12 130.3(3) . 4_554 ? 
Fe1 S8 Fe12 71.1(2) 4 4_554 ? 
Fe9 S8 Fe12 91.3(3) . 4_554 ? 
Fe3 S8 Fe12 97.2(2) . 4_554 ? 
Fe11 S9 Fe2 82.3(3) . 4 ? 
Fe11 S9 Fe5 86.5(3) . . ? 
Fe2 S9 Fe5 87.7(3) 4 . ? 
Fe11 S9 Fe3 132.1(3) . 4 ? 
Fe2 S9 Fe3 70.6(2) 4 4 ? 
Fe5 S9 Fe3 129.3(3) . 4 ? 
Fe11 S9 Fe12 70.8(2) . 1_655 ? 
Fe2 S9 Fe12 130.9(3) 4 1_655 ? 
Fe5 S9 Fe12 129.1(2) . 1_655 ? 
Fe3 S9 Fe12 97.9(2) 4 1_655 ? 
Fe11 S9 Fe6 134.9(3) . . ? 
Fe2 S9 Fe6 133.5(3) 4 . ? 
Fe5 S9 Fe6 71.7(2) . . ? 
Fe3 S9 Fe6 90.7(2) 4 . ? 
Fe12 S9 Fe6 92.6(3) 1_655 . ? 
Fe1 S10 Fe7 88.0(3) 1_655 . ? 
Fe1 S10 Fe8 134.0(3) 1_655 . ? 
Fe7 S10 Fe8 67.4(2) . . ? 
Fe1 S10 Fe4 84.8(4) 1_655 4_554 ? 
Fe7 S10 Fe4 91.3(3) . 4_554 ? 
Fe8 S10 Fe4 131.5(3) . 4_554 ? 
Fe1 S10 Fe5 131.2(3) 1_655 4_554 ? 
Fe7 S10 Fe5 134.5(4) . 4_554 ? 
Fe8 S10 Fe5 90.7(3) . 4_554 ? 
Fe4 S10 Fe5 73.59(18) 4_554 4_554 ? 
Fe1 S10 Fe2 72.6(2) 1_655 1_655 ? 
Fe7 S10 Fe2 132.1(3) . 1_655 ? 
Fe8 S10 Fe2 95.2(3) . 1_655 ? 
Fe4 S10 Fe2 128.3(3) 4_554 1_655 ? 
Fe5 S10 Fe2 87.3(3) 4_554 1_655 ? 
Fe6 S11 Fe3 93.2(3) 4_454 . ? 
Fe6 S11 Fe10 128.3(3) 4_454 1_455 ? 
Fe3 S11 Fe10 128.4(3) . 1_455 ? 
Fe6 S11 Fe4 131.7(3) 4_454 . ? 
Fe3 S11 Fe4 71.74(18) . . ? 
Fe10 S11 Fe4 93.7(3) 1_455 . ? 
Fe6 S11 Fe9 87.4(3) 4_454 1_455 ? 
Fe3 S11 Fe9 81.0(2) . 1_455 ? 
Fe10 S11 Fe9 73.2(2) 1_455 1_455 ? 
Fe4 S11 Fe9 132.0(3) . 1_455 ? 
Fe6 S11 Fe7 71.8(2) 4_454 4_455 ? 
Fe3 S11 Fe7 135.8(3) . 4_455 ? 
Fe10 S11 Fe7 90.4(3) 1_455 4_455 ? 
Fe4 S11 Fe7 87.6(3) . 4_455 ? 
Fe9 S11 Fe7 136.8(3) 1_455 4_455 ? 
Fe6 S12 Fe5 73.31(19) . . ? 
Fe6 S12 Fe9 88.6(2) . 4_455 ? 
Fe5 S12 Fe9 127.8(2) . 4_455 ? 
Fe6 S12 Fe12 84.4(3) . . ? 
Fe5 S12 Fe12 128.9(2) . . ? 
Fe9 S12 Fe12 96.0(3) 4_455 . ? 
Fe6 S12 Fe11 134.8(2) . 1_455 ? 
Fe5 S12 Fe11 92.3(3) . 1_455 ? 
Fe9 S12 Fe11 130.7(3) 4_455 1_455 ? 
Fe12 S12 Fe11 71.8(2) . 1_455 ? 
Fe6 S12 Fe8 137.2(3) . 4_455 ? 
Fe5 S12 Fe8 89.0(3) . 4_455 ? 
Fe9 S12 Fe8 71.7(2) 4_455 4_455 ? 
Fe12 S12 Fe8 134.0(3) . 4_455 ? 
Fe11 S12 Fe8 83.2(3) 1_455 4_455 ? 
 


