 
data_pyrrhotite-6C_Fd
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_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    'F d'
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 'x+1/4, -y, z+1/4'
 'x, y+1/2, z+1/2'
 'x+1/4, -y+1/2, z+3/4'
 'x+1/2, y, z+1/2'
 'x+3/4, -y, z+3/4'
 'x+1/2, y+1/2, z'
 'x+3/4, -y+1/2, z+1/4'
 
_cell_length_a                    6.8973(15)
_cell_length_b                    11.954(3)
_cell_length_c                    34.521(7)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.003(4)
_cell_angle_gamma                 90.00
_cell_volume                      2846.2(11)
_cell_formula_units_Z             8
_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_max           0.12
_exptl_crystal_size_mid           0.12
_exptl_crystal_size_min           0.12
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     4.663
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              3824
_exptl_absorpt_coefficient_mu     12.585
_exptl_absorpt_correction_type    ?
_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        -42
_diffrn_reflns_limit_l_max        20
_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   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     ?
_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)+(0.0373P)²+0.1181P] 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    0.32(14)
_refine_ls_number_reflns          1800
_refine_ls_number_parameters      222
_refine_ls_number_restraints      2
_refine_ls_R_factor_all           0.0373
_refine_ls_R_factor_gt            0.0289
_refine_ls_wR_factor_ref          0.0783
_refine_ls_wR_factor_gt           0.0714
_refine_ls_goodness_of_fit_ref    1.089
_refine_ls_restrained_S_all       1.088
_refine_ls_shift/su_max           0.929
_refine_ls_shift/su_mean          0.220
_refine_diff_density_max    0.539
_refine_diff_density_min   -0.668
_refine_diff_density_rms    0.161
 
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 0.1356(5) 0.1297(7) 0.00018(11) 0.0280(10) Uani 1 1 d . . .
Fe2 Fe 0.1149(7) 0.1323(5) 0.08385(11) 0.0225(9) Uani 1 1 d . . .
Fe3 Fe 0.1447(7) 0.1128(3) 0.16684(9) 0.0198(9) Uani 1 1 d . . .
Fe4 Fe 0.1168(10) 0.1288(6) 0.25072(7) 0.0281(13) Uani 1 1 d . . .
Fe5 Fe 0.1157(8) 0.1291(3) 0.33505(9) 0.0185(8) Uani 1 1 d . . .
Fe6 Fe 0.1392(10) 0.1241(3) 0.41921(9) 0.0262(14) Uani 0.898(6) 1 d P . .
Fe7 Fe 0.1191(10) 0.1221(7) 0.50329(18) 0.0279(16) Uani 0.660(4) 1 d P . .
Fe8 Fe 0.1416(12) 0.1293(6) 0.58098(17) 0.0152(15) Uani 0.555(5) 1 d P . .
Fe9 Fe 0.1092(8) 0.1230(3) 0.66483(10) 0.0212(10) Uani 1 1 d . . .
Fe10 Fe 0.1324(10) 0.1220(5) 0.75008(9) 0.0265(11) Uani 1 1 d . . .
Fe11 Fe 0.1360(8) 0.1353(5) 0.83350(8) 0.0179(10) Uani 0.875(6) 1 d P . .
Fe12 Fe 0.1145(8) 0.1125(3) 0.91631(7) 0.0196(10) Uani 1 1 d . . .
S1 S 0.3756(8) 0.0408(3) -0.04209(17) 0.0098(8) Uani 1 1 d . . .
S2 S 0.3748(10) 0.0407(3) 0.12148(13) 0.0117(9) Uani 1 1 d . . .
S3 S 0.3776(9) 0.0418(2) 0.2927(2) 0.0121(8) Uani 1 1 d . . .
S4 S 0.3772(8) 0.0417(3) 0.46101(19) 0.0162(10) Uani 1 1 d . . .
S5 S 0.3755(10) 0.0415(3) 0.62572(17) 0.0141(10) Uani 1 1 d . . .
S6 S 0.3748(9) 0.0433(2) 0.79250(18) 0.0101(7) Uani 1 1 d . . .
S7 S 0.3746(7) 0.2075(3) 0.04261(16) 0.0124(11) Uani 1 1 d . . .
S8 S 0.3785(8) 0.2076(3) 0.20959(18) 0.0139(10) Uani 1 1 d . . .
S9 S 0.3751(9) 0.2084(4) 0.37517(15) 0.0092(10) Uani 1 1 d . . .
S10 S 0.3778(7) 0.2100(3) 0.54007(16) 0.0133(11) Uani 1 1 d . . .
S11 S 0.3767(8) 0.2079(3) 0.70568(18) 0.0132(10) Uani 1 1 d . . .
S12 S 0.3755(9) 0.2085(4) 0.87815(14) 0.0108(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 S7 2.393(7) . ?
Fe1 S10 2.445(7) 5_454 ?
Fe1 S1 2.449(7) . ?
Fe1 S4 2.473(7) 5_454 ?
Fe1 S11 2.476(8) 8_454 ?
Fe1 S3 2.523(8) 6_454 ?
Fe1 Fe2 2.892(4) . ?
Fe1 Fe12 2.906(4) 1_554 ?
Fe2 S10 2.413(7) 5_454 ?
Fe2 S12 2.442(6) 8_454 ?
Fe2 S5 2.449(8) 5_454 ?
Fe2 S7 2.458(7) . ?
Fe2 S2 2.470(8) . ?
Fe2 S3 2.522(6) 6_454 ?
Fe2 Fe3 2.882(5) . ?
Fe3 S2 2.390(7) . ?
Fe3 S4 2.398(6) 6_454 ?
Fe3 S8 2.463(7) . ?
Fe3 S5 2.488(8) 5_454 ?
Fe3 S12 2.523(6) 8_454 ?
Fe3 S11 2.551(7) 5_454 ?
Fe3 Fe4 2.908(3) . ?
Fe4 S6 2.432(7) 5_454 ?
Fe4 S7 2.434(7) 8_455 ?
Fe4 S4 2.457(7) 6_454 ?
Fe4 S11 2.460(8) 5_454 ?
Fe4 S8 2.482(7) . ?
Fe4 S3 2.533(8) . ?
Fe4 Fe5 2.911(4) . ?
Fe5 S12 2.421(7) 5_454 ?
Fe5 S7 2.443(6) 8_455 ?
Fe5 S6 2.444(7) 5_454 ?
Fe5 S9 2.453(8) . ?
Fe5 S5 2.477(7) 6_454 ?
Fe5 S3 2.547(7) . ?
Fe5 Fe6 2.910(4) . ?
Fe6 S4 2.397(8) . ?
Fe6 S9 2.444(7) . ?
Fe6 S8 2.448(6) 8_455 ?
Fe6 S1 2.466(7) 5_455 ?
Fe6 S5 2.486(6) 6_454 ?
Fe6 S12 2.517(8) 5_454 ?
Fe6 Fe7 2.906(6) . ?
Fe7 S7 2.393(8) 5_455 ?
Fe7 S6 2.397(8) 6_454 ?
Fe7 S10 2.429(9) . ?
Fe7 S1 2.494(9) 5_455 ?
Fe7 S4 2.495(8) . ?
Fe7 S8 2.534(8) 8_455 ?
Fe7 Fe8 2.688(6) . ?
Fe8 S10 2.363(9) . ?
Fe8 S7 2.453(9) 5_455 ?
Fe8 S6 2.457(7) 6_454 ?
Fe8 S5 2.468(10) . ?
Fe8 S9 2.471(7) 8_455 ?
Fe8 S2 2.542(9) 5_455 ?
Fe8 Fe9 2.904(7) . ?
Fe9 S2 2.412(8) 5_455 ?
Fe9 S8 2.438(8) 5_455 ?
Fe9 S9 2.439(6) 8_455 ?
Fe9 S1 2.462(6) 6_455 ?
Fe9 S5 2.479(8) . ?
Fe9 S11 2.534(7) . ?
Fe9 Fe10 2.947(3) . ?
Fe10 S6 2.413(8) . ?
Fe10 S1 2.430(6) 6_455 ?
Fe10 S10 2.437(6) 8_455 ?
Fe10 S8 2.463(8) 5_455 ?
Fe10 S3 2.484(8) 5_455 ?
Fe10 S11 2.499(8) . ?
Fe10 Fe11 2.884(4) . ?
Fe11 S10 2.381(6) 8_455 ?
Fe11 S12 2.423(7) . ?
Fe11 S6 2.434(7) . ?
Fe11 S9 2.463(7) 5_455 ?
Fe11 S2 2.481(7) 6_455 ?
Fe11 S3 2.531(7) 5_455 ?
Fe11 Fe12 2.876(4) . ?
Fe12 S2 2.399(5) 6_455 ?
Fe12 S4 2.404(7) 5_455 ?
Fe12 S1 2.457(7) 1_556 ?
Fe12 S9 2.461(8) 5_455 ?
Fe12 S12 2.508(7) . ?
Fe12 S11 2.543(5) 8_455 ?
Fe12 Fe1 2.906(4) 1_556 ?
S1 Fe10 2.430(6) 2_554 ?
S1 Fe12 2.457(7) 1_554 ?
S1 Fe9 2.462(6) 2_554 ?
S1 Fe6 2.466(7) 5_554 ?
S1 Fe7 2.494(9) 5_554 ?
S2 Fe12 2.399(5) 2_554 ?
S2 Fe9 2.412(8) 5_554 ?
S2 Fe11 2.481(7) 2_554 ?
S2 Fe8 2.542(9) 5_554 ?
S3 Fe10 2.484(8) 5_554 ?
S3 Fe1 2.523(8) 2 ?
S3 Fe2 2.522(6) 2 ?
S3 Fe11 2.531(7) 5_554 ?
S4 Fe3 2.398(6) 2 ?
S4 Fe12 2.404(7) 5_554 ?
S4 Fe4 2.457(7) 2 ?
S4 Fe1 2.473(7) 5 ?
S5 Fe2 2.449(8) 5 ?
S5 Fe5 2.477(7) 2 ?
S5 Fe3 2.488(8) 5 ?
S5 Fe6 2.486(6) 2 ?
S6 Fe7 2.397(8) 2 ?
S6 Fe4 2.432(7) 5 ?
S6 Fe5 2.444(7) 5 ?
S6 Fe8 2.457(7) 2 ?
S7 Fe7 2.393(8) 5_554 ?
S7 Fe4 2.434(7) 4_554 ?
S7 Fe5 2.443(6) 4_554 ?
S7 Fe8 2.453(9) 5_554 ?
S8 Fe9 2.438(8) 5_554 ?
S8 Fe6 2.448(6) 4_554 ?
S8 Fe10 2.463(8) 5_554 ?
S8 Fe7 2.534(8) 4_554 ?
S9 Fe9 2.439(6) 4_554 ?
S9 Fe11 2.464(7) 5_554 ?
S9 Fe12 2.461(8) 5_554 ?
S9 Fe8 2.471(7) 4_554 ?
S10 Fe11 2.381(6) 4_554 ?
S10 Fe2 2.413(7) 5 ?
S10 Fe10 2.437(6) 4_554 ?
S10 Fe1 2.445(7) 5 ?
S11 Fe4 2.460(8) 5 ?
S11 Fe1 2.476(8) 4 ?
S11 Fe12 2.543(5) 4_554 ?
S11 Fe3 2.551(7) 5 ?
S12 Fe5 2.421(7) 5 ?
S12 Fe2 2.442(6) 4 ?
S12 Fe6 2.517(8) 5 ?
S12 Fe3 2.523(6) 4 ?
 
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
S7 Fe1 S10 90.2(2) . 5_454 ?
S7 Fe1 S1 93.88(17) . . ?
S10 Fe1 S1 175.8(3) 5_454 . ?
S7 Fe1 S4 175.3(4) . 5_454 ?
S10 Fe1 S4 87.18(17) 5_454 5_454 ?
S1 Fe1 S4 88.7(2) . 5_454 ?
S7 Fe1 S11 95.3(3) . 8_454 ?
S10 Fe1 S11 91.4(4) 5_454 8_454 ?
S1 Fe1 S11 89.3(2) . 8_454 ?
S4 Fe1 S11 88.7(2) 5_454 8_454 ?
S7 Fe1 S3 88.5(3) . 6_454 ?
S10 Fe1 S3 88.6(2) 5_454 6_454 ?
S1 Fe1 S3 90.5(3) . 6_454 ?
S4 Fe1 S3 87.5(3) 5_454 6_454 ?
S11 Fe1 S3 176.2(4) 8_454 6_454 ?
S7 Fe1 Fe2 54.45(18) . . ?
S10 Fe1 Fe2 52.95(17) 5_454 . ?
S1 Fe1 Fe2 129.3(3) . . ?
S4 Fe1 Fe2 121.0(3) 5_454 . ?
S11 Fe1 Fe2 127.6(5) 8_454 . ?
S3 Fe1 Fe2 55.00(19) 6_454 . ?
S7 Fe1 Fe12 132.2(3) . 1_554 ?
S10 Fe1 Fe12 123.5(3) 5_454 1_554 ?
S1 Fe1 Fe12 53.80(19) . 1_554 ?
S4 Fe1 Fe12 52.33(18) 5_454 1_554 ?
S11 Fe1 Fe12 55.70(17) 8_454 1_554 ?
S3 Fe1 Fe12 121.4(4) 6_454 1_554 ?
Fe2 Fe1 Fe12 173.3(2) . 1_554 ?
S10 Fe2 S12 96.5(3) 5_454 8_454 ?
S10 Fe2 S5 94.8(2) 5_454 5_454 ?
S12 Fe2 S5 89.8(3) 8_454 5_454 ?
S10 Fe2 S7 89.4(2) 5_454 . ?
S12 Fe2 S7 93.2(3) 8_454 . ?
S5 Fe2 S7 174.5(3) 5_454 . ?
S10 Fe2 S2 172.8(3) 5_454 . ?
S12 Fe2 S2 89.7(2) 8_454 . ?
S5 Fe2 S2 89.0(2) 5_454 . ?
S7 Fe2 S2 86.4(2) . . ?
S10 Fe2 S3 89.3(3) 5_454 6_454 ?
S12 Fe2 S3 174.2(4) 8_454 6_454 ?
S5 Fe2 S3 89.4(2) 5_454 6_454 ?
S7 Fe2 S3 87.1(3) . 6_454 ?
S2 Fe2 S3 84.6(3) . 6_454 ?
S10 Fe2 Fe3 134.6(2) 5_454 . ?
S12 Fe2 Fe3 55.83(16) 8_454 . ?
S5 Fe2 Fe3 54.9(2) 5_454 . ?
S7 Fe2 Fe3 123.6(2) . . ?
S2 Fe2 Fe3 52.38(17) . . ?
S3 Fe2 Fe3 119.4(3) 6_454 . ?
S10 Fe2 Fe1 53.98(18) 5_454 . ?
S12 Fe2 Fe1 129.2(4) 8_454 . ?
S5 Fe2 Fe1 128.2(3) 5_454 . ?
S7 Fe2 Fe1 52.37(17) . . ?
S2 Fe2 Fe1 119.0(3) . . ?
S3 Fe2 Fe1 55.0(2) 6_454 . ?
Fe3 Fe2 Fe1 171.3(3) . . ?
S2 Fe3 S4 99.9(2) . 6_454 ?
S2 Fe3 S8 97.1(3) . . ?
S4 Fe3 S8 90.4(2) 6_454 . ?
S2 Fe3 S5 89.9(2) . 5_454 ?
S4 Fe3 S5 93.5(2) 6_454 5_454 ?
S8 Fe3 S5 171.3(2) . 5_454 ?
S2 Fe3 S12 89.6(2) . 8_454 ?
S4 Fe3 S12 170.4(3) 6_454 8_454 ?
S8 Fe3 S12 87.8(2) . 8_454 ?
S5 Fe3 S12 87.1(2) 5_454 8_454 ?
S2 Fe3 S11 170.5(3) . 5_454 ?
S4 Fe3 S11 88.4(2) 6_454 5_454 ?
S8 Fe3 S11 87.4(2) . 5_454 ?
S5 Fe3 S11 84.9(2) 5_454 5_454 ?
S12 Fe3 S11 82.13(18) 8_454 5_454 ?
S2 Fe3 Fe2 54.91(17) . . ?
S4 Fe3 Fe2 133.7(2) 6_454 . ?
S8 Fe3 Fe2 127.2(2) . . ?
S5 Fe3 Fe2 53.66(18) 5_454 . ?
S12 Fe3 Fe2 53.24(16) 8_454 . ?
S11 Fe3 Fe2 115.8(2) 5_454 . ?
S2 Fe3 Fe4 136.0(3) . . ?
S4 Fe3 Fe4 54.15(19) 6_454 . ?
S8 Fe3 Fe4 54.28(18) . . ?
S5 Fe3 Fe4 122.8(3) 5_454 . ?
S12 Fe3 Fe4 117.9(2) 8_454 . ?
S11 Fe3 Fe4 53.08(19) 5_454 . ?
Fe2 Fe3 Fe4 168.47(19) . . ?
S6 Fe4 S7 90.0(2) 5_454 8_455 ?
S6 Fe4 S4 90.1(3) 5_454 6_454 ?
S7 Fe4 S4 176.1(4) 8_455 6_454 ?
S6 Fe4 S11 94.3(3) 5_454 5_454 ?
S7 Fe4 S11 94.7(4) 8_455 5_454 ?
S4 Fe4 S11 89.2(2) 6_454 5_454 ?
S6 Fe4 S8 176.5(4) 5_454 . ?
S7 Fe4 S8 91.1(3) 8_455 . ?
S4 Fe4 S8 88.6(2) 6_454 . ?
S11 Fe4 S8 89.0(2) 5_454 . ?
S6 Fe4 S3 88.6(3) 5_454 . ?
S7 Fe4 S3 88.5(2) 8_455 . ?
S4 Fe4 S3 87.6(3) 6_454 . ?
S11 Fe4 S3 175.7(4) 5_454 . ?
S8 Fe4 S3 88.1(3) . . ?
S6 Fe4 Fe3 127.5(3) 5_454 . ?
S7 Fe4 Fe3 130.0(3) 8_455 . ?
S4 Fe4 Fe3 52.27(16) 6_454 . ?
S11 Fe4 Fe3 55.98(17) 5_454 . ?
S8 Fe4 Fe3 53.67(18) . . ?
S3 Fe4 Fe3 119.7(3) . . ?
S6 Fe4 Fe5 53.52(18) 5_454 . ?
S7 Fe4 Fe5 53.48(15) 8_455 . ?
S4 Fe4 Fe5 124.0(3) 6_454 . ?
S11 Fe4 Fe5 129.0(4) 5_454 . ?
S8 Fe4 Fe5 125.0(3) . . ?
S3 Fe4 Fe5 55.27(18) . . ?
Fe3 Fe4 Fe5 174.8(4) . . ?
S12 Fe5 S7 94.1(2) 5_454 8_455 ?
S12 Fe5 S6 93.9(3) 5_454 5_454 ?
S7 Fe5 S6 89.6(2) 8_455 5_454 ?
S12 Fe5 S9 90.1(2) 5_454 . ?
S7 Fe5 S9 90.7(2) 8_455 . ?
S6 Fe5 S9 176.0(3) 5_454 . ?
S12 Fe5 S5 89.6(3) 5_454 6_454 ?
S7 Fe5 S5 176.2(3) 8_455 6_454 ?
S6 Fe5 S5 90.8(2) 5_454 6_454 ?
S9 Fe5 S5 88.8(3) . 6_454 ?
S12 Fe5 S3 177.1(4) 5_454 . ?
S7 Fe5 S3 88.0(2) 8_455 . ?
S6 Fe5 S3 88.0(2) 5_454 . ?
S9 Fe5 S3 88.0(3) . . ?
S5 Fe5 S3 88.2(2) 6_454 . ?
S12 Fe5 Fe6 55.4(2) 5_454 . ?
S7 Fe5 Fe6 127.9(2) 8_455 . ?
S6 Fe5 Fe6 129.0(3) 5_454 . ?
S9 Fe5 Fe6 53.41(18) . . ?
S5 Fe5 Fe6 54.25(18) 6_454 . ?
S3 Fe5 Fe6 121.7(3) . . ?
S12 Fe5 Fe4 128.1(3) 5_454 . ?
S7 Fe5 Fe4 53.21(18) 8_455 . ?
S6 Fe5 Fe4 53.15(19) 5_454 . ?
S9 Fe5 Fe4 124.3(3) . . ?
S5 Fe5 Fe4 124.5(3) 6_454 . ?
S3 Fe5 Fe4 54.8(2) . . ?
Fe6 Fe5 Fe4 176.4(4) . . ?
S4 Fe6 S9 95.0(3) . . ?
S4 Fe6 S8 90.9(3) . 8_455 ?
S9 Fe6 S8 92.05(19) . 8_455 ?
S4 Fe6 S1 90.7(2) . 5_455 ?
S9 Fe6 S1 173.8(4) . 5_455 ?
S8 Fe6 S1 90.1(3) 8_455 5_455 ?
S4 Fe6 S5 93.6(3) . 6_454 ?
S9 Fe6 S5 88.7(3) . 6_454 ?
S8 Fe6 S5 175.4(4) 8_455 6_454 ?
S1 Fe6 S5 88.7(2) 5_455 6_454 ?
S4 Fe6 S12 176.8(3) . 5_454 ?
S9 Fe6 S12 88.0(2) . 5_454 ?
S8 Fe6 S12 88.3(2) 8_455 5_454 ?
S1 Fe6 S12 86.2(3) 5_455 5_454 ?
S5 Fe6 S12 87.2(3) 6_454 5_454 ?
S4 Fe6 Fe5 130.3(3) . . ?
S9 Fe6 Fe5 53.67(18) . . ?
S8 Fe6 Fe5 123.4(2) 8_455 . ?
S1 Fe6 Fe5 120.5(3) 5_455 . ?
S5 Fe6 Fe5 53.95(18) 6_454 . ?
S12 Fe6 Fe5 52.38(17) 5_454 . ?
S4 Fe6 Fe7 55.1(2) . . ?
S9 Fe6 Fe7 131.0(3) . . ?
S8 Fe6 Fe7 55.7(2) 8_455 . ?
S1 Fe6 Fe7 54.6(2) 5_455 . ?
S5 Fe6 Fe7 126.5(3) 6_454 . ?
S12 Fe6 Fe7 122.1(3) 5_454 . ?
Fe5 Fe6 Fe7 174.0(3) . . ?
S7 Fe7 S6 92.5(3) 5_455 6_454 ?
S7 Fe7 S10 92.1(3) 5_455 . ?
S6 Fe7 S10 92.8(3) 6_454 . ?
S7 Fe7 S1 92.7(3) 5_455 5_455 ?
S6 Fe7 S1 92.5(4) 6_454 5_455 ?
S10 Fe7 S1 172.6(4) . 5_455 ?
S7 Fe7 S4 177.4(4) 5_455 . ?
S6 Fe7 S4 90.0(3) 6_454 . ?
S10 Fe7 S4 87.0(2) . . ?
S1 Fe7 S4 87.9(3) 5_455 . ?
S7 Fe7 S8 90.8(3) 5_455 8_455 ?
S6 Fe7 S8 176.8(4) 6_454 8_455 ?
S10 Fe7 S8 86.9(3) . 8_455 ?
S1 Fe7 S8 87.5(3) 5_455 8_455 ?
S4 Fe7 S8 86.7(3) . 8_455 ?
S7 Fe7 Fe8 57.4(3) 5_455 . ?
S6 Fe7 Fe8 57.4(2) 6_454 . ?
S10 Fe7 Fe8 54.7(2) . . ?
S1 Fe7 Fe8 132.7(3) 5_455 . ?
S4 Fe7 Fe8 123.7(3) . . ?
S8 Fe7 Fe8 124.5(5) 8_455 . ?
S7 Fe7 Fe6 126.6(3) 5_455 . ?
S6 Fe7 Fe6 124.7(4) 6_454 . ?
S10 Fe7 Fe6 118.9(3) . . ?
S1 Fe7 Fe6 53.7(2) 5_455 . ?
S4 Fe7 Fe6 52.0(2) . . ?
S8 Fe7 Fe6 52.96(19) 8_455 . ?
Fe8 Fe7 Fe6 173.5(3) . . ?
S10 Fe8 S7 92.3(3) . 5_455 ?
S10 Fe8 S6 93.0(3) . 6_454 ?
S7 Fe8 S6 89.6(3) 5_455 6_454 ?
S10 Fe8 S5 95.6(3) . . ?
S7 Fe8 S5 172.1(4) 5_455 . ?
S6 Fe8 S5 90.7(3) 6_454 . ?
S10 Fe8 S9 94.6(3) . 8_455 ?
S7 Fe8 S9 90.0(3) 5_455 8_455 ?
S6 Fe8 S9 172.4(4) 6_454 8_455 ?
S5 Fe8 S9 88.7(3) . 8_455 ?
S10 Fe8 S2 176.6(4) . 5_455 ?
S7 Fe8 S2 85.0(3) 5_455 5_455 ?
S6 Fe8 S2 85.0(3) 6_454 5_455 ?
S5 Fe8 S2 87.2(3) . 5_455 ?
S9 Fe8 S2 87.4(3) 8_455 5_455 ?
S10 Fe8 Fe7 57.1(2) . . ?
S7 Fe8 Fe7 55.2(2) 5_455 . ?
S6 Fe8 Fe7 55.3(2) 6_454 . ?
S5 Fe8 Fe7 130.4(4) . . ?
S9 Fe8 Fe7 129.7(4) 8_455 . ?
S2 Fe8 Fe7 119.6(3) 5_455 . ?
S10 Fe8 Fe9 131.3(3) . . ?
S7 Fe8 Fe9 119.4(3) 5_455 . ?
S6 Fe8 Fe9 120.9(3) 6_454 . ?
S5 Fe8 Fe9 54.2(2) . . ?
S9 Fe8 Fe9 53.24(18) 8_455 . ?
S2 Fe8 Fe9 52.1(2) 5_455 . ?
Fe7 Fe8 Fe9 171.6(3) . . ?
S2 Fe9 S8 97.2(3) 5_455 5_455 ?
S2 Fe9 S9 91.1(3) 5_455 8_455 ?
S8 Fe9 S9 92.4(2) 5_455 8_455 ?
S2 Fe9 S1 94.6(2) 5_455 6_455 ?
S8 Fe9 S1 88.7(3) 5_455 6_455 ?
S9 Fe9 S1 174.0(4) 8_455 6_455 ?
S2 Fe9 S5 89.9(3) 5_455 . ?
S8 Fe9 S5 172.7(4) 5_455 . ?
S9 Fe9 S5 89.2(3) 8_455 . ?
S1 Fe9 S5 89.0(2) 6_455 . ?
S2 Fe9 S11 175.0(3) 5_455 . ?
S8 Fe9 S11 87.5(2) 5_455 . ?
S9 Fe9 S11 87.1(2) 8_455 . ?
S1 Fe9 S11 87.1(2) 6_455 . ?
S5 Fe9 S11 85.5(3) . . ?
S2 Fe9 Fe8 56.2(2) 5_455 . ?
S8 Fe9 Fe8 132.2(3) 5_455 . ?
S9 Fe9 Fe8 54.2(2) 8_455 . ?
S1 Fe9 Fe8 128.3(3) 6_455 . ?
S5 Fe9 Fe8 53.9(2) . . ?
S11 Fe9 Fe8 119.2(3) . . ?
S2 Fe9 Fe10 130.8(3) 5_455 . ?
S8 Fe9 Fe10 53.4(2) 5_455 . ?
S9 Fe9 Fe10 124.2(3) 8_455 . ?
S1 Fe9 Fe10 52.47(18) 6_455 . ?
S5 Fe9 Fe10 120.1(3) . . ?
S11 Fe9 Fe10 53.60(19) . . ?
Fe8 Fe9 Fe10 172.4(3) . . ?
S6 Fe10 S1 93.7(3) . 6_455 ?
S6 Fe10 S10 89.2(2) . 8_455 ?
S1 Fe10 S10 177.1(4) 6_455 8_455 ?
S6 Fe10 S8 177.1(4) . 5_455 ?
S1 Fe10 S8 88.8(3) 6_455 5_455 ?
S10 Fe10 S8 88.3(3) 8_455 5_455 ?
S6 Fe10 S3 88.9(3) . 5_455 ?
S1 Fe10 S3 91.9(3) 6_455 5_455 ?
S10 Fe10 S3 88.5(2) 8_455 5_455 ?
S8 Fe10 S3 89.6(3) 5_455 5_455 ?
S6 Fe10 S11 93.7(3) . . ?
S1 Fe10 S11 88.5(2) 6_455 . ?
S10 Fe10 S11 91.0(3) 8_455 . ?
S8 Fe10 S11 87.7(2) 5_455 . ?
S3 Fe10 S11 177.3(3) 5_455 . ?
S6 Fe10 Fe11 53.8(2) . . ?
S1 Fe10 Fe11 130.0(3) 6_455 . ?
S10 Fe10 Fe11 52.34(16) 8_455 . ?
S8 Fe10 Fe11 123.3(3) 5_455 . ?
S3 Fe10 Fe11 55.7(2) 5_455 . ?
S11 Fe10 Fe11 125.7(4) . . ?
S6 Fe10 Fe9 130.2(3) . . ?
S1 Fe10 Fe9 53.44(16) 6_455 . ?
S10 Fe10 Fe9 124.1(3) 8_455 . ?
S8 Fe10 Fe9 52.65(18) 5_455 . ?
S3 Fe10 Fe9 123.7(4) 5_455 . ?
S11 Fe10 Fe9 54.71(17) . . ?
Fe11 Fe10 Fe9 175.7(3) . . ?
S10 Fe11 S12 97.8(3) 8_455 . ?
S10 Fe11 S6 90.0(2) 8_455 . ?
S12 Fe11 S6 94.1(3) . . ?
S10 Fe11 S9 94.3(3) 8_455 5_455 ?
S12 Fe11 S9 89.9(2) . 5_455 ?
S6 Fe11 S9 173.6(3) . 5_455 ?
S10 Fe11 S2 172.2(3) 8_455 6_455 ?
S12 Fe11 S2 89.5(2) . 6_455 ?
S6 Fe11 S2 86.8(2) . 6_455 ?
S9 Fe11 S2 88.2(2) 5_455 6_455 ?
S10 Fe11 S3 88.6(2) 8_455 5_455 ?
S12 Fe11 S3 173.4(3) . 5_455 ?
S6 Fe11 S3 87.3(2) . 5_455 ?
S9 Fe11 S3 88.1(3) 5_455 5_455 ?
S2 Fe11 S3 84.1(3) 6_455 5_455 ?
S10 Fe11 Fe12 134.3(3) 8_455 . ?
S12 Fe11 Fe12 55.73(17) . . ?
S6 Fe11 Fe12 124.7(3) . . ?
S9 Fe11 Fe12 54.24(19) 5_455 . ?
S2 Fe11 Fe12 52.58(13) 6_455 . ?
S3 Fe11 Fe12 118.4(3) 5_455 . ?
S10 Fe11 Fe10 54.13(17) 8_455 . ?
S12 Fe11 Fe10 131.4(4) . . ?
S6 Fe11 Fe10 53.16(19) . . ?
S9 Fe11 Fe10 126.6(3) 5_455 . ?
S2 Fe11 Fe10 118.7(3) 6_455 . ?
S3 Fe11 Fe10 54.13(19) 5_455 . ?
Fe12 Fe11 Fe10 170.7(3) . . ?
S2 Fe12 S4 99.5(2) 6_455 5_455 ?
S2 Fe12 S1 95.1(3) 6_455 1_556 ?
S4 Fe12 S1 90.1(2) 5_455 1_556 ?
S2 Fe12 S9 90.2(2) 6_455 5_455 ?
S4 Fe12 S9 94.4(3) 5_455 5_455 ?
S1 Fe12 S9 172.4(2) 1_556 5_455 ?
S2 Fe12 S12 89.4(2) 6_455 . ?
S4 Fe12 S12 170.7(3) 5_455 . ?
S1 Fe12 S12 86.6(3) 1_556 . ?
S9 Fe12 S12 88.0(2) 5_455 . ?
S2 Fe12 S11 171.4(3) 6_455 8_455 ?
S4 Fe12 S11 88.7(2) 5_455 8_455 ?
S1 Fe12 S11 87.6(2) 1_556 8_455 ?
S9 Fe12 S11 86.4(2) 5_455 8_455 ?
S12 Fe12 S11 82.55(19) . 8_455 ?
S2 Fe12 Fe11 55.23(17) 6_455 . ?
S4 Fe12 Fe11 135.0(3) 5_455 . ?
S1 Fe12 Fe11 125.2(3) 1_556 . ?
S9 Fe12 Fe11 54.31(18) 5_455 . ?
S12 Fe12 Fe11 52.96(17) . . ?
S11 Fe12 Fe11 116.7(2) 8_455 . ?
S2 Fe12 Fe1 134.1(3) 6_455 1_556 ?
S4 Fe12 Fe1 54.52(19) 5_455 1_556 ?
S1 Fe12 Fe1 53.55(17) 1_556 1_556 ?
S9 Fe12 Fe1 125.1(3) 5_455 1_556 ?
S12 Fe12 Fe1 117.0(2) . 1_556 ?
S11 Fe12 Fe1 53.6(2) 8_455 1_556 ?
Fe11 Fe12 Fe1 168.83(19) . 1_556 ?
Fe10 S1 Fe1 90.2(4) 2_554 . ?
Fe10 S1 Fe12 130.0(3) 2_554 1_554 ?
Fe1 S1 Fe12 72.65(18) . 1_554 ?
Fe10 S1 Fe9 74.09(15) 2_554 2_554 ?
Fe1 S1 Fe9 132.4(3) . 2_554 ?
Fe12 S1 Fe9 83.7(3) 1_554 2_554 ?
Fe10 S1 Fe6 129.3(3) 2_554 5_554 ?
Fe1 S1 Fe6 130.2(2) . 5_554 ?
Fe12 S1 Fe6 94.7(3) 1_554 5_554 ?
Fe9 S1 Fe6 91.6(3) 2_554 5_554 ?
Fe10 S1 Fe7 85.6(3) 2_554 5_554 ?
Fe1 S1 Fe7 84.9(3) . 5_554 ?
Fe12 S1 Fe7 136.4(2) 1_554 5_554 ?
Fe9 S1 Fe7 136.1(3) 2_554 5_554 ?
Fe6 S1 Fe7 71.7(2) 5_554 5_554 ?
Fe3 S2 Fe12 80.4(2) . 2_554 ?
Fe3 S2 Fe9 83.8(2) . 5_554 ?
Fe12 S2 Fe9 86.0(3) 2_554 5_554 ?
Fe3 S2 Fe2 72.7(2) . . ?
Fe12 S2 Fe2 131.0(3) 2_554 . ?
Fe9 S2 Fe2 129.2(2) 5_554 . ?
Fe3 S2 Fe11 132.3(3) . 2_554 ?
Fe12 S2 Fe11 72.19(16) 2_554 2_554 ?
Fe9 S2 Fe11 130.8(3) 5_554 2_554 ?
Fe2 S2 Fe11 96.9(3) . 2_554 ?
Fe3 S2 Fe8 133.7(3) . 5_554 ?
Fe12 S2 Fe8 134.0(3) 2_554 5_554 ?
Fe9 S2 Fe8 71.7(2) 5_554 5_554 ?
Fe2 S2 Fe8 93.0(3) . 5_554 ?
Fe11 S2 Fe8 92.3(3) 2_554 5_554 ?
Fe10 S3 Fe1 87.3(3) 5_554 2 ?
Fe10 S3 Fe2 132.6(3) 5_554 2 ?
Fe1 S3 Fe2 69.96(12) 2 2 ?
Fe10 S3 Fe11 70.21(17) 5_554 5_554 ?
Fe1 S3 Fe11 131.9(3) 2 5_554 ?
Fe2 S3 Fe11 94.3(3) 2 5_554 ?
Fe10 S3 Fe4 90.3(3) 5_554 . ?
Fe1 S3 Fe4 90.9(4) 2 . ?
Fe2 S3 Fe4 129.5(3) 2 . ?
Fe11 S3 Fe4 129.57(14) 5_554 . ?
Fe10 S3 Fe5 133.13(14) 5_554 . ?
Fe1 S3 Fe5 133.0(3) 2 . ?
Fe2 S3 Fe5 89.4(3) 2 . ?
Fe11 S3 Fe5 89.9(3) 5_554 . ?
Fe4 S3 Fe5 69.9(2) . . ?
Fe6 S4 Fe3 88.2(3) . 2 ?
Fe6 S4 Fe12 86.3(3) . 5_554 ?
Fe3 S4 Fe12 80.1(2) 2 5_554 ?
Fe6 S4 Fe4 131.1(3) . 2 ?
Fe3 S4 Fe4 73.58(16) 2 2 ?
Fe12 S4 Fe4 132.0(3) 5_554 2 ?
Fe6 S4 Fe1 130.4(2) . 5 ?
Fe3 S4 Fe1 129.7(3) 2 5 ?
Fe12 S4 Fe1 73.2(2) 5_554 5 ?
Fe4 S4 Fe1 94.0(4) 2 5 ?
Fe6 S4 Fe7 72.9(2) . . ?
Fe3 S4 Fe7 134.8(3) 2 . ?
Fe12 S4 Fe7 136.5(2) 5_554 . ?
Fe4 S4 Fe7 88.4(3) 2 . ?
Fe1 S4 Fe7 91.7(3) 5 . ?
Fe2 S5 Fe8 83.3(3) 5 . ?
Fe2 S5 Fe5 92.8(3) 5 2 ?
Fe8 S5 Fe5 88.7(3) . 2 ?
Fe2 S5 Fe9 130.3(2) 5 . ?
Fe8 S5 Fe9 71.9(3) . . ?
Fe5 S5 Fe9 127.8(3) 2 . ?
Fe2 S5 Fe3 71.4(2) 5 5 ?
Fe8 S5 Fe3 134.4(2) . 5 ?
Fe5 S5 Fe3 128.7(3) 2 5 ?
Fe9 S5 Fe3 96.2(2) . 5 ?
Fe2 S5 Fe6 133.1(3) 5 2 ?
Fe8 S5 Fe6 137.9(3) . 2 ?
Fe5 S5 Fe6 71.80(16) 2 2 ?
Fe9 S5 Fe6 90.7(3) . 2 ?
Fe3 S5 Fe6 84.3(3) 5 2 ?
Fe7 S6 Fe10 88.1(4) 2 . ?
Fe7 S6 Fe4 91.3(3) 2 5 ?
Fe10 S6 Fe4 87.2(4) . 5 ?
Fe7 S6 Fe11 133.6(3) 2 . ?
Fe10 S6 Fe11 73.0(2) . . ?
Fe4 S6 Fe11 128.29(15) 5 . ?
Fe7 S6 Fe5 134.2(3) 2 5 ?
Fe10 S6 Fe5 132.26(16) . 5 ?
Fe4 S6 Fe5 73.33(18) 5 5 ?
Fe11 S6 Fe5 85.5(3) . 5 ?
Fe7 S6 Fe8 67.23(17) 2 2 ?
Fe10 S6 Fe8 133.5(3) . 2 ?
Fe4 S6 Fe8 129.9(3) 5 2 ?
Fe11 S6 Fe8 95.6(3) . 2 ?
Fe5 S6 Fe8 89.7(3) 5 2 ?
Fe7 S7 Fe1 88.4(3) 5_554 . ?
Fe7 S7 Fe4 91.2(3) 5_554 4_554 ?
Fe1 S7 Fe4 86.2(4) . 4_554 ?
Fe7 S7 Fe5 134.3(3) 5_554 4_554 ?
Fe1 S7 Fe5 131.3(3) . 4_554 ?
Fe4 S7 Fe5 73.31(17) 4_554 4_554 ?
Fe7 S7 Fe8 67.4(2) 5_554 5_554 ?
Fe1 S7 Fe8 134.4(3) . 5_554 ?
Fe4 S7 Fe8 130.1(3) 4_554 5_554 ?
Fe5 S7 Fe8 90.0(3) 4_554 5_554 ?
Fe7 S7 Fe2 133.3(3) 5_554 . ?
Fe1 S7 Fe2 73.18(18) . . ?
Fe4 S7 Fe2 128.5(3) 4_554 . ?
Fe5 S7 Fe2 85.8(3) 4_554 . ?
Fe8 S7 Fe2 95.5(3) 5_554 . ?
Fe9 S8 Fe6 87.7(3) 5_554 4_554 ?
Fe9 S8 Fe3 81.8(2) 5_554 . ?
Fe6 S8 Fe3 93.2(3) 4_554 . ?
Fe9 S8 Fe10 73.92(19) 5_554 5_554 ?
Fe6 S8 Fe10 130.0(3) 4_554 5_554 ?
Fe3 S8 Fe10 127.9(2) . 5_554 ?
Fe9 S8 Fe4 132.8(2) 5_554 . ?
Fe6 S8 Fe4 131.3(3) 4_554 . ?
Fe3 S8 Fe4 72.05(18) . . ?
Fe10 S8 Fe4 92.0(3) 5_554 . ?
Fe9 S8 Fe7 136.7(3) 5_554 4_554 ?
Fe6 S8 Fe7 71.34(19) 4_554 4_554 ?
Fe3 S8 Fe7 135.2(3) . 4_554 ?
Fe10 S8 Fe7 90.8(4) 5_554 4_554 ?
Fe4 S8 Fe7 86.9(3) . 4_554 ?
Fe9 S9 Fe6 87.8(2) 4_554 . ?
Fe9 S9 Fe5 127.1(3) 4_554 . ?
Fe6 S9 Fe5 72.9(2) . . ?
Fe9 S9 Fe11 130.8(3) 4_554 5_554 ?
Fe6 S9 Fe11 134.7(3) . 5_554 ?
Fe5 S9 Fe11 93.8(3) . 5_554 ?
Fe9 S9 Fe12 95.2(3) 4_554 5_554 ?
Fe6 S9 Fe12 84.0(3) . 5_554 ?
Fe5 S9 Fe12 129.4(2) . 5_554 ?
Fe11 S9 Fe12 71.5(2) 5_554 5_554 ?
Fe9 S9 Fe8 72.5(2) 4_554 4_554 ?
Fe6 S9 Fe8 137.6(3) . 4_554 ?
Fe5 S9 Fe8 89.3(3) . 4_554 ?
Fe11 S9 Fe8 83.4(3) 5_554 4_554 ?
Fe12 S9 Fe8 133.7(3) 5_554 4_554 ?
Fe8 S10 Fe11 87.5(3) . 4_554 ?
Fe8 S10 Fe2 86.3(3) . 5 ?
Fe11 S10 Fe2 83.6(3) 4_554 5 ?
Fe8 S10 Fe7 68.2(2) . . ?
Fe11 S10 Fe7 133.0(3) 4_554 . ?
Fe2 S10 Fe7 131.2(3) 5 . ?
Fe8 S10 Fe10 133.2(3) . 4_554 ?
Fe11 S10 Fe10 73.52(18) 4_554 4_554 ?
Fe2 S10 Fe10 131.6(3) 5 4_554 ?
Fe7 S10 Fe10 94.0(3) . 4_554 ?
Fe8 S10 Fe1 132.7(3) . 5 ?
Fe11 S10 Fe1 130.0(3) 4_554 5 ?
Fe2 S10 Fe1 73.07(18) 5 5 ?
Fe7 S10 Fe1 94.0(3) . 5 ?
Fe10 S10 Fe1 89.7(4) 4_554 5 ?
Fe4 S11 Fe1 83.8(3) 5 4 ?
Fe4 S11 Fe10 84.8(3) 5 . ?
Fe1 S11 Fe10 87.6(3) 4 . ?
Fe4 S11 Fe9 133.5(2) 5 . ?
Fe1 S11 Fe9 132.6(2) 4 . ?
Fe10 S11 Fe9 71.69(18) . . ?
Fe4 S11 Fe12 133.2(3) 5 4_554 ?
Fe1 S11 Fe12 70.75(17) 4 4_554 ?
Fe10 S11 Fe12 130.7(3) . 4_554 ?
Fe9 S11 Fe12 90.9(3) . 4_554 ?
Fe4 S11 Fe3 70.9(2) 5 5 ?
Fe1 S11 Fe3 131.1(3) 4 5 ?
Fe10 S11 Fe3 128.91(19) . 5 ?
Fe9 S11 Fe3 93.2(2) . 5 ?
Fe12 S11 Fe3 96.8(2) 4_554 5 ?
Fe5 S12 Fe11 86.2(3) 5 . ?
Fe5 S12 Fe2 86.6(3) 5 4 ?
Fe11 S12 Fe2 82.1(3) . 4 ?
Fe5 S12 Fe12 129.4(2) 5 . ?
Fe11 S12 Fe12 71.3(2) . . ?
Fe2 S12 Fe12 131.6(3) 4 . ?
Fe5 S12 Fe6 72.2(2) 5 5 ?
Fe11 S12 Fe6 134.9(2) . 5 ?
Fe2 S12 Fe6 133.3(3) 4 5 ?
Fe12 S12 Fe6 92.3(3) . 5 ?
Fe5 S12 Fe3 128.4(3) 5 4 ?
Fe11 S12 Fe3 132.7(3) . 4 ?
Fe2 S12 Fe3 70.93(18) 4 4 ?
Fe12 S12 Fe3 98.5(2) . 4 ?
Fe6 S12 Fe3 90.2(3) 5 4 ?
 

