 
data_s92 
 
_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_structural      ? 
_chemical_formula_analytical      ? 
_chemical_formula_sum             'C25 H18 Fe2 S5' 
_chemical_formula_weight          590.39 
_chemical_melting_point           ? 
_chemical_compound_source         ? 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'C'  'C'   0.0033   0.0016 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'H'  'H'   0.0000   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 '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            Triclinic 
_symmetry_space_group_name_H-M    P-1 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, -y, -z' 
 
_cell_length_a                    9.939(2) 
_cell_length_b                    11.4042(10) 
_cell_length_c                    12.063(9) 
_cell_angle_alpha                 66.46(2) 
_cell_angle_beta                  66.861(10) 
_cell_angle_gamma                 74.49(2) 
_cell_volume                      1142.7(9) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     150(2) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 
 
_exptl_crystal_description        ? 
_exptl_crystal_colour             ? 
_exptl_crystal_size_max           0.2 
_exptl_crystal_size_mid           0.11 
_exptl_crystal_size_min           0.11 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.716 
_exptl_crystal_density_method     ? 
_exptl_crystal_F_000              600 
_exptl_absorpt_coefficient_mu     1.740 
_exptl_absorpt_correction_type    ? 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       150(2) 
_diffrn_radiation_wavelength      0.71069 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device        ? 
_diffrn_measurement_method        ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             4562 
_diffrn_reflns_av_R_equivalents   0.0460 
_diffrn_reflns_av_sigmaI/netI     0.0573 
_diffrn_reflns_limit_h_min        -11 
_diffrn_reflns_limit_h_max        11 
_diffrn_reflns_limit_k_min        -12 
_diffrn_reflns_limit_k_max        12 
_diffrn_reflns_limit_l_min        -13 
_diffrn_reflns_limit_l_max        14 
_diffrn_reflns_theta_min          1.95 
_diffrn_reflns_theta_max          24.94 
_reflns_number_total              3115 
_reflns_number_observed           2742 
_reflns_observed_criterion        >2sigma(I) 
 
_computing_data_collection        ? 
_computing_cell_refinement        ? 
_computing_data_reduction         ? 
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-92 (Sheldrick, 1993)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 
 
_refine_special_details 
; 
 Refinement on F² for ALL reflections except for 1 with very negative F² 
 or flagged by the user for potential systematic errors.  Weighted R-factors 
 wR and all goodnesses of fit S are based on F², conventional R-factors R 
 are based on F, with F set to zero for negative F². The observed criterion 
 of F² > 2sigma(F²) is used only for calculating _R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.0445P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     ? 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          3114 
_refine_ls_number_parameters      289 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0408 
_refine_ls_R_factor_obs           0.0352 
_refine_ls_wR_factor_all          0.0851 
_refine_ls_wR_factor_obs          0.0827 
_refine_ls_goodness_of_fit_all    0.998 
_refine_ls_goodness_of_fit_obs    1.049 
_refine_ls_restrained_S_all       1.005 
_refine_ls_restrained_S_obs       1.049 
_refine_ls_shift/esd_max          -0.000 
_refine_ls_shift/esd_mean         0.000 
 
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_thermal_displace_type 
 _atom_site_occupancy 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_group 
Fe1 Fe 0.37601(5) 0.76271(5) 0.64162(5) 0.0152(2) Uani 1 d . . 
Fe2 Fe 0.76827(5) 0.83422(5) 0.95134(5) 0.0125(2) Uani 1 d . . 
S1 S 1.13097(9) 0.43841(9) 1.15909(9) 0.0164(2) Uani 1 d . . 
S2 S 1.42030(10) 0.51973(10) 1.15491(11) 0.0271(3) Uani 1 d . . 
S3 S 0.95133(9) 0.59367(9) 1.33652(9) 0.0182(2) Uani 1 d . . 
S4 S 1.21112(10) 0.66585(10) 1.33432(10) 0.0206(2) Uani 1 d . . 
S5 S 0.91125(11) 0.77203(11) 1.47519(10) 0.0300(3) Uani 1 d . . 
C1 C 0.4593(9) 0.7841(6) 0.4529(4) 0.068(2) Uani 1 d . . 
H1 H 0.5224(9) 0.8432(6) 0.3904(4) 0.082 Uiso 1 calc R . 
C2 C 0.3061(8) 0.8058(5) 0.4919(6) 0.063(2) Uani 1 d . . 
H2 H 0.2489(8) 0.8822(5) 0.4605(6) 0.075 Uiso 1 calc R . 
C3 C 0.2531(5) 0.6936(5) 0.5857(5) 0.0427(13) Uani 1 d . . 
H3 H 0.1543(5) 0.6816(5) 0.6280(5) 0.051 Uiso 1 calc R . 
C4 C 0.3735(5) 0.6026(4) 0.6052(4) 0.0306(11) Uani 1 d . . 
H4 H 0.3692(5) 0.5188(4) 0.6626(4) 0.037 Uiso 1 calc R . 
C5 C 0.5023(5) 0.6582(6) 0.5240(5) 0.0446(14) Uani 1 d . . 
H5 H 0.5986(5) 0.6188(6) 0.5182(5) 0.053 Uiso 1 calc R . 
C6 C 0.4829(4) 0.8664(4) 0.6774(3) 0.0160(8) Uani 1 d . . 
H6 H 0.5693(4) 0.9016(4) 0.6219(3) 0.019 Uiso 1 calc R . 
C7 C 0.3368(4) 0.9287(4) 0.6830(4) 0.0179(9) Uani 1 d . . 
H7 H 0.3109(4) 1.0118(4) 0.6327(4) 0.021 Uiso 1 calc R . 
C8 C 0.2380(4) 0.8411(4) 0.7793(4) 0.0182(9) Uani 1 d . . 
H8 H 0.1356(4) 0.8570(4) 0.8030(4) 0.022 Uiso 1 calc R . 
C9 C 0.3215(4) 0.7252(4) 0.8335(3) 0.0152(8) Uani 1 d . . 
H9 H 0.2836(4) 0.6520(4) 0.8981(3) 0.018 Uiso 1 calc R . 
C10 C 0.4745(4) 0.7411(4) 0.7709(3) 0.0149(8) Uani 1 d . . 
C11 C 0.8137(4) 0.9842(4) 0.7815(3) 0.0203(9) Uani 1 d . . 
H11 H 0.8777(4) 1.0437(4) 0.7551(3) 0.024 Uiso 1 calc R . 
C12 C 0.8524(4) 0.8651(4) 0.7585(3) 0.0160(8) Uani 1 d . . 
H12 H 0.9460(4) 0.8327(4) 0.7149(3) 0.019 Uiso 1 calc R . 
C13 C 0.7216(4) 0.8029(4) 0.8143(3) 0.0164(9) Uani 1 d . . 
C14 C 0.6048(4) 0.8867(4) 0.8729(3) 0.0171(9) Uani 1 d . . 
H14 H 0.5076(4) 0.8705(4) 0.9177(3) 0.021 Uiso 1 calc R . 
C15 C 0.6613(4) 0.9975(4) 0.8516(4) 0.0200(9) Uani 1 d . . 
H15 H 0.6078(4) 1.0671(4) 0.8787(4) 0.024 Uiso 1 calc R . 
C16 C 0.6788(4) 0.7526(4) 1.1464(3) 0.0201(9) Uani 1 d . . 
H16 H 0.5796(4) 0.7450(4) 1.1924(3) 0.024 Uiso 1 calc R . 
C17 C 0.7509(4) 0.8585(4) 1.1167(3) 0.0229(9) Uani 1 d . . 
H17 H 0.7075(4) 0.9322(4) 1.1395(3) 0.028 Uiso 1 calc R . 
C18 C 0.9005(4) 0.8318(4) 1.0464(4) 0.0224(9) Uani 1 d . . 
H18 H 0.9730(4) 0.8848(4) 1.0155(4) 0.027 Uiso 1 calc R . 
C19 C 0.9214(4) 0.7110(4) 1.0312(3) 0.0194(9) Uani 1 d . . 
H19 H 1.0096(4) 0.6712(4) 0.9878(3) 0.023 Uiso 1 calc R . 
C20 C 0.7834(4) 0.6605(4) 1.0940(3) 0.0174(9) Uani 1 d . . 
H20 H 0.7655(4) 0.5820(4) 1.0995(3) 0.021 Uiso 1 calc R . 
C21 C 1.2896(4) 0.3245(4) 1.1809(4) 0.0176(9) Uani 1 d . . 
C22 C 1.4012(4) 0.3539(4) 1.1953(4) 0.0238(10) Uani 1 d . . 
C23 C 1.1214(4) 0.5380(3) 1.2424(3) 0.0138(8) Uani 1 d . . 
C24 C 1.2411(4) 0.5723(4) 1.2410(3) 0.0162(8) Uani 1 d . . 
C25 C 1.0178(4) 0.6832(4) 1.3862(3) 0.0190(9) Uani 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 C2 2.021(5) . ? 
Fe1 C1 2.027(5) . ? 
Fe1 C6 2.038(4) . ? 
Fe1 C3 2.039(4) . ? 
Fe1 C5 2.040(4) . ? 
Fe1 C9 2.045(4) . ? 
Fe1 C8 2.045(4) . ? 
Fe1 C7 2.048(4) . ? 
Fe1 C4 2.050(4) . ? 
Fe1 C10 2.054(4) . ? 
Fe2 C14 2.032(3) . ? 
Fe2 C19 2.036(4) . ? 
Fe2 C18 2.045(4) . ? 
Fe2 C15 2.050(4) . ? 
Fe2 C12 2.051(4) . ? 
Fe2 C11 2.053(4) . ? 
Fe2 C20 2.057(4) . ? 
Fe2 C17 2.057(4) . ? 
Fe2 C13 2.059(4) . ? 
Fe2 C16 2.059(4) . ? 
S1 C23 1.757(4) . ? 
S1 C21 1.789(3) . ? 
S2 C24 1.755(3) . ? 
S2 C22 1.798(4) . ? 
S3 C25 1.733(4) . ? 
S3 C23 1.745(3) . ? 
S4 C24 1.738(4) . ? 
S4 C25 1.753(4) . ? 
S5 C25 1.643(4) . ? 
C1 C2 1.389(8) . ? 
C1 C5 1.398(8) . ? 
C2 C3 1.390(7) . ? 
C3 C4 1.388(6) . ? 
C4 C5 1.398(6) . ? 
C6 C10 1.422(5) . ? 
C6 C7 1.424(5) . ? 
C7 C8 1.419(5) . ? 
C8 C9 1.418(5) . ? 
C9 C10 1.432(5) . ? 
C10 C22 1.481(5) 2_767 ? 
C11 C15 1.417(5) . ? 
C11 C12 1.418(5) . ? 
C12 C13 1.439(5) . ? 
C13 C14 1.436(5) . ? 
C13 C21 1.464(5) 2_767 ? 
C14 C15 1.408(5) . ? 
C16 C20 1.419(5) . ? 
C16 C17 1.420(5) . ? 
C17 C18 1.412(5) . ? 
C18 C19 1.413(5) . ? 
C19 C20 1.430(5) . ? 
C21 C22 1.330(5) . ? 
C21 C13 1.464(5) 2_767 ? 
C22 C10 1.481(5) 2_767 ? 
C23 C24 1.340(5) . ? 
 
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 
C2 Fe1 C1 40.2(2) . . ? 
C2 Fe1 C6 130.2(2) . . ? 
C1 Fe1 C6 108.7(2) . . ? 
C2 Fe1 C3 40.0(2) . . ? 
C1 Fe1 C3 67.2(2) . . ? 
C6 Fe1 C3 168.7(2) . . ? 
C2 Fe1 C5 67.6(2) . . ? 
C1 Fe1 C5 40.2(2) . . ? 
C6 Fe1 C5 117.0(2) . . ? 
C3 Fe1 C5 67.3(2) . . ? 
C2 Fe1 C9 147.7(2) . . ? 
C1 Fe1 C9 171.5(3) . . ? 
C6 Fe1 C9 68.62(15) . . ? 
C3 Fe1 C9 116.9(2) . . ? 
C5 Fe1 C9 132.9(2) . . ? 
C2 Fe1 C8 115.1(2) . . ? 
C1 Fe1 C8 146.9(3) . . ? 
C6 Fe1 C8 68.35(14) . . ? 
C3 Fe1 C8 108.9(2) . . ? 
C5 Fe1 C8 171.1(2) . . ? 
C9 Fe1 C8 40.59(14) . . ? 
C2 Fe1 C7 107.3(2) . . ? 
C1 Fe1 C7 115.2(2) . . ? 
C6 Fe1 C7 40.79(14) . . ? 
C3 Fe1 C7 130.2(2) . . ? 
C5 Fe1 C7 148.0(2) . . ? 
C9 Fe1 C7 68.53(15) . . ? 
C8 Fe1 C7 40.57(15) . . ? 
C2 Fe1 C4 67.0(2) . . ? 
C1 Fe1 C4 67.0(2) . . ? 
C6 Fe1 C4 149.8(2) . . ? 
C3 Fe1 C4 39.7(2) . . ? 
C5 Fe1 C4 40.0(2) . . ? 
C9 Fe1 C4 110.9(2) . . ? 
C8 Fe1 C4 132.2(2) . . ? 
C7 Fe1 C4 169.2(2) . . ? 
C2 Fe1 C10 169.7(2) . . ? 
C1 Fe1 C10 132.0(2) . . ? 
C6 Fe1 C10 40.68(14) . . ? 
C3 Fe1 C10 149.7(2) . . ? 
C5 Fe1 C10 110.5(2) . . ? 
C9 Fe1 C10 40.91(14) . . ? 
C8 Fe1 C10 68.42(14) . . ? 
C7 Fe1 C10 68.57(14) . . ? 
C4 Fe1 C10 118.6(2) . . ? 
C14 Fe2 C19 156.4(2) . . ? 
C14 Fe2 C18 161.91(15) . . ? 
C19 Fe2 C18 40.5(2) . . ? 
C14 Fe2 C15 40.36(15) . . ? 
C19 Fe2 C15 161.9(2) . . ? 
C18 Fe2 C15 124.9(2) . . ? 
C14 Fe2 C12 68.62(14) . . ? 
C19 Fe2 C12 107.66(15) . . ? 
C18 Fe2 C12 120.03(15) . . ? 
C15 Fe2 C12 68.23(15) . . ? 
C14 Fe2 C11 68.0(2) . . ? 
C19 Fe2 C11 125.20(15) . . ? 
C18 Fe2 C11 107.3(2) . . ? 
C15 Fe2 C11 40.40(15) . . ? 
C12 Fe2 C11 40.41(15) . . ? 
C14 Fe2 C20 121.2(2) . . ? 
C19 Fe2 C20 40.89(15) . . ? 
C18 Fe2 C20 68.3(2) . . ? 
C15 Fe2 C20 155.58(15) . . ? 
C12 Fe2 C20 126.21(15) . . ? 
C11 Fe2 C20 162.94(14) . . ? 
C14 Fe2 C17 125.49(15) . . ? 
C19 Fe2 C17 68.11(15) . . ? 
C18 Fe2 C17 40.27(15) . . ? 
C15 Fe2 C17 107.5(2) . . ? 
C12 Fe2 C17 154.4(2) . . ? 
C11 Fe2 C17 119.9(2) . . ? 
C20 Fe2 C17 68.2(2) . . ? 
C14 Fe2 C13 41.09(13) . . ? 
C19 Fe2 C13 120.71(14) . . ? 
C18 Fe2 C13 155.34(15) . . ? 
C15 Fe2 C13 68.57(15) . . ? 
C12 Fe2 C13 40.98(14) . . ? 
C11 Fe2 C13 68.5(2) . . ? 
C20 Fe2 C13 108.2(2) . . ? 
C17 Fe2 C13 163.17(15) . . ? 
C14 Fe2 C16 108.6(2) . . ? 
C19 Fe2 C16 68.05(15) . . ? 
C18 Fe2 C16 67.7(2) . . ? 
C15 Fe2 C16 120.8(2) . . ? 
C12 Fe2 C16 163.7(2) . . ? 
C11 Fe2 C16 155.0(2) . . ? 
C20 Fe2 C16 40.34(14) . . ? 
C17 Fe2 C16 40.4(2) . . ? 
C13 Fe2 C16 126.4(2) . . ? 
C23 S1 C21 101.7(2) . . ? 
C24 S2 C22 99.2(2) . . ? 
C25 S3 C23 97.1(2) . . ? 
C24 S4 C25 96.7(2) . . ? 
C2 C1 C5 108.3(4) . . ? 
C2 C1 Fe1 69.7(3) . . ? 
C5 C1 Fe1 70.4(3) . . ? 
C1 C2 C3 108.1(5) . . ? 
C1 C2 Fe1 70.2(3) . . ? 
C3 C2 Fe1 70.7(3) . . ? 
C4 C3 C2 107.9(5) . . ? 
C4 C3 Fe1 70.6(2) . . ? 
C2 C3 Fe1 69.3(3) . . ? 
C3 C4 C5 108.5(4) . . ? 
C3 C4 Fe1 69.7(2) . . ? 
C5 C4 Fe1 69.6(3) . . ? 
C4 C5 C1 107.2(5) . . ? 
C4 C5 Fe1 70.4(2) . . ? 
C1 C5 Fe1 69.4(3) . . ? 
C10 C6 C7 108.6(3) . . ? 
C10 C6 Fe1 70.3(2) . . ? 
C7 C6 Fe1 70.0(2) . . ? 
C8 C7 C6 107.5(3) . . ? 
C8 C7 Fe1 69.6(2) . . ? 
C6 C7 Fe1 69.2(2) . . ? 
C9 C8 C7 108.6(3) . . ? 
C9 C8 Fe1 69.7(2) . . ? 
C7 C8 Fe1 69.8(2) . . ? 
C8 C9 C10 107.8(3) . . ? 
C8 C9 Fe1 69.7(2) . . ? 
C10 C9 Fe1 69.9(2) . . ? 
C6 C10 C9 107.4(3) . . ? 
C6 C10 C22 127.1(3) . 2_767 ? 
C9 C10 C22 125.4(3) . 2_767 ? 
C6 C10 Fe1 69.1(2) . . ? 
C9 C10 Fe1 69.2(2) . . ? 
C22 C10 Fe1 129.8(3) 2_767 . ? 
C15 C11 C12 108.5(3) . . ? 
C15 C11 Fe2 69.7(2) . . ? 
C12 C11 Fe2 69.7(2) . . ? 
C11 C12 C13 108.1(3) . . ? 
C11 C12 Fe2 69.8(2) . . ? 
C13 C12 Fe2 69.8(2) . . ? 
C14 C13 C12 106.4(3) . . ? 
C14 C13 C21 126.2(3) . 2_767 ? 
C12 C13 C21 127.2(3) . 2_767 ? 
C14 C13 Fe2 68.5(2) . . ? 
C12 C13 Fe2 69.2(2) . . ? 
C21 C13 Fe2 123.9(3) 2_767 . ? 
C15 C14 C13 108.9(3) . . ? 
C15 C14 Fe2 70.5(2) . . ? 
C13 C14 Fe2 70.5(2) . . ? 
C14 C15 C11 108.0(3) . . ? 
C14 C15 Fe2 69.1(2) . . ? 
C11 C15 Fe2 69.9(2) . . ? 
C20 C16 C17 108.6(3) . . ? 
C20 C16 Fe2 69.7(2) . . ? 
C17 C16 Fe2 69.7(2) . . ? 
C18 C17 C16 107.7(3) . . ? 
C18 C17 Fe2 69.4(2) . . ? 
C16 C17 Fe2 69.9(2) . . ? 
C17 C18 C19 108.4(3) . . ? 
C17 C18 Fe2 70.3(2) . . ? 
C19 C18 Fe2 69.4(2) . . ? 
C18 C19 C20 108.2(3) . . ? 
C18 C19 Fe2 70.1(2) . . ? 
C20 C19 Fe2 70.3(2) . . ? 
C16 C20 C19 107.1(3) . . ? 
C16 C20 Fe2 69.9(2) . . ? 
C19 C20 Fe2 68.8(2) . . ? 
C22 C21 C13 125.0(3) . 2_767 ? 
C22 C21 S1 122.7(3) . . ? 
C13 C21 S1 112.3(2) 2_767 . ? 
C21 C22 C10 124.3(4) . 2_767 ? 
C21 C22 S2 120.2(3) . . ? 
C10 C22 S2 115.1(3) 2_767 . ? 
C24 C23 S3 116.5(3) . . ? 
C24 C23 S1 123.1(3) . . ? 
S3 C23 S1 120.4(2) . . ? 
C23 C24 S4 116.8(3) . . ? 
C23 C24 S2 121.9(3) . . ? 
S4 C24 S2 121.3(2) . . ? 
S5 C25 S3 123.6(2) . . ? 
S5 C25 S4 123.7(2) . . ? 
S3 C25 S4 112.6(2) . . ? 
 
_refine_diff_density_max    1.195 
_refine_diff_density_min   -0.862 
_refine_diff_density_rms    0.091 
