  
data_030410a 
  
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C25.75 H16 Co Fe O7 P S W' 
_chemical_formula_weight          799.05 
  
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' 
 'O'  'O'   0.0106   0.0060 
 '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' 
 'P'  'P'   0.1023   0.0942 
 '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' 
 'Co'  'Co'   0.3494   0.9721 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'W'  'W'  -0.8490   6.8722 
 '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                    10.458(7) 
_cell_length_b                    12.428(8) 
_cell_length_c                    12.748(9) 
_cell_angle_alpha                 68.205(10) 
_cell_angle_beta                  65.845(10) 
_cell_angle_gamma                 87.589(12) 
_cell_volume                      1391.8(16) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     819 
_cell_measurement_theta_min       2.51 
_cell_measurement_theta_max       25.36 
  
_exptl_crystal_description        ? 
_exptl_crystal_colour             ? 
_exptl_crystal_size_max           0.35 
_exptl_crystal_size_mid           0.25 
_exptl_crystal_size_min           0.25 
_exptl_crystal_density_meas       NONE 
_exptl_crystal_density_diffrn     1.907 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              769 
_exptl_absorpt_coefficient_mu     5.399 
_exptl_absorpt_correction_type    MULTI-SCAN 
_exptl_absorpt_correction_T_min   0.691962 
_exptl_absorpt_correction_T_max   1.000000 
_exptl_absorpt_process_details    SADABS 
  
_exptl_special_details 
; 
 ? 
; 
  
_diffrn_ambient_temperature       293(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'CCD area detector' 
_diffrn_measurement_method        'phi and omega scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             5735 
_diffrn_reflns_av_R_equivalents   0.0241 
_diffrn_reflns_av_sigmaI/netI     0.0509 
_diffrn_reflns_limit_h_min        -6 
_diffrn_reflns_limit_h_max        12 
_diffrn_reflns_limit_k_min        -14 
_diffrn_reflns_limit_k_max        14 
_diffrn_reflns_limit_l_min        -15 
_diffrn_reflns_limit_l_max        15 
_diffrn_reflns_theta_min          2.97 
_diffrn_reflns_theta_max          25.00 
_reflns_number_total              4827 
_reflns_number_gt                 3928 
_reflns_threshold_expression      >2sigma(I) 
  
_computing_data_collection        'Bruker SMART' 
_computing_cell_refinement        'Bruker SMART' 
_computing_data_reduction         'Bruker SAINT' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'Bruker SHELXTL' 
_computing_publication_material   'Bruker SHELXTL' 
  
_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)+(0.0255P)²+0.0000P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     mixed 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          4827 
_refine_ls_number_parameters      361 
_refine_ls_number_restraints      55 
_refine_ls_R_factor_all           0.0459 
_refine_ls_R_factor_gt            0.0295 
_refine_ls_wR_factor_ref          0.0640 
_refine_ls_wR_factor_gt           0.0589 
_refine_ls_goodness_of_fit_ref    1.009 
_refine_ls_restrained_S_all       1.012 
_refine_ls_shift/su_max           0.001 
_refine_ls_shift/su_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_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 
W1 W 0.04229(2) 0.49015(2) 0.258089(19) 0.03593(8) Uani 1 1 d . . . 
Co1 Co 0.03691(6) 0.72355(6) 0.14971(6) 0.03635(17) Uani 1 1 d . . . 
Fe1 Fe -0.19739(7) 0.60303(8) 0.32208(7) 0.0426(2) Uani 1 1 d . . . 
P1 P 0.26317(13) 0.71586(13) 0.05026(12) 0.0373(3) Uani 1 1 d . . . 
S1 S -0.00792(13) 0.63084(14) 0.34781(12) 0.0441(3) Uani 1 1 d . . . 
O1 O -0.1288(4) 0.4304(4) 0.1310(4) 0.0615(12) Uani 1 1 d . . . 
O2 O -0.1577(5) 0.2808(4) 0.4960(4) 0.0811(15) Uani 1 1 d . . . 
O3 O 0.0280(6) 0.9664(5) 0.1278(5) 0.0943(17) Uani 1 1 d . . . 
O4 O -0.0641(4) 0.7324(4) -0.0351(4) 0.0617(11) Uani 1 1 d . . . 
O5 O -0.3115(5) 0.8102(5) 0.3609(5) 0.0955(18) Uani 1 1 d . . . 
O6 O -0.3588(4) 0.5829(4) 0.1864(4) 0.0612(11) Uani 1 1 d . . . 
O7 O -0.3945(5) 0.4323(5) 0.5636(4) 0.0968(19) Uani 1 1 d . . . 
C1 C -0.0742(5) 0.4573(5) 0.1804(5) 0.0429(13) Uani 1 1 d . . . 
C2 C -0.0881(6) 0.3600(6) 0.4114(5) 0.0532(15) Uani 1 1 d . . . 
C3 C 0.0317(6) 0.8717(7) 0.1360(5) 0.0550(16) Uani 1 1 d . . . 
C4 C -0.0245(5) 0.7268(5) 0.0379(5) 0.0418(13) Uani 1 1 d . . . 
C5 C -0.2658(6) 0.7286(7) 0.3444(5) 0.0633(19) Uani 1 1 d . . . 
C6 C -0.2943(5) 0.5903(5) 0.2377(5) 0.0459(14) Uani 1 1 d . . . 
C7 C -0.3171(6) 0.4990(7) 0.4698(6) 0.0639(19) Uani 1 1 d . . . 
C8 C 0.2288(5) 0.4698(5) 0.0955(5) 0.0398(13) Uani 1 1 d . . . 
H8A H 0.2286 0.4770 0.0164 0.048 Uiso 1 1 calc R . . 
C9 C 0.1989(5) 0.3650(5) 0.1996(5) 0.0472(14) Uani 1 1 d . . . 
H9A H 0.1735 0.2873 0.2054 0.057 Uiso 1 1 calc R . . 
C10 C 0.2238(5) 0.3892(5) 0.2911(6) 0.0517(15) Uani 1 1 d . . . 
H10A H 0.2173 0.3313 0.3709 0.062 Uiso 1 1 calc R . . 
C11 C 0.2730(5) 0.5094(5) 0.2412(5) 0.0425(13) Uani 1 1 d . . . 
H11A H 0.3042 0.5492 0.2817 0.051 Uiso 1 1 calc R . . 
C12 C 0.2780(5) 0.5625(5) 0.1179(5) 0.0388(13) Uani 1 1 d . . . 
C13 C 0.3322(5) 0.7538(5) -0.1165(4) 0.0397(13) Uani 1 1 d . . . 
C14 C 0.4215(5) 0.6899(6) -0.1779(5) 0.0520(15) Uani 1 1 d . . . 
H14A H 0.4518 0.6242 -0.1339 0.062 Uiso 1 1 calc R . . 
C15 C 0.4657(6) 0.7245(7) -0.3055(5) 0.0680(19) Uani 1 1 d . . . 
H15A H 0.5253 0.6813 -0.3467 0.082 Uiso 1 1 calc R . . 
C16 C 0.4229(7) 0.8201(8) -0.3706(6) 0.079(2) Uani 1 1 d . . . 
H16A H 0.4519 0.8412 -0.4558 0.095 Uiso 1 1 calc R . . 
C17 C 0.3366(7) 0.8867(7) -0.3119(6) 0.076(2) Uani 1 1 d . . . 
H17A H 0.3106 0.9543 -0.3574 0.092 Uiso 1 1 calc R . . 
C18 C 0.2894(6) 0.8515(6) -0.1845(5) 0.0548(15) Uani 1 1 d . . . 
H18A H 0.2279 0.8941 -0.1438 0.066 Uiso 1 1 calc R . . 
C19 C 0.3947(5) 0.7869(5) 0.0718(5) 0.0440(13) Uani 1 1 d . . . 
C20 C 0.3558(7) 0.8072(6) 0.1796(6) 0.0614(17) Uani 1 1 d . . . 
H20A H 0.2624 0.7881 0.2391 0.074 Uiso 1 1 calc R . . 
C21 C 0.4565(8) 0.8560(6) 0.1982(7) 0.074(2) Uani 1 1 d . . . 
H21A H 0.4315 0.8681 0.2715 0.089 Uiso 1 1 calc R . . 
C22 C 0.5954(8) 0.8873(6) 0.1076(8) 0.074(2) Uani 1 1 d . . . 
H22A H 0.6629 0.9206 0.1203 0.089 Uiso 1 1 calc R . . 
C23 C 0.6321(7) 0.8695(6) 0.0020(8) 0.071(2) Uani 1 1 d . . . 
H23A H 0.7245 0.8921 -0.0591 0.086 Uiso 1 1 calc R . . 
C24 C 0.5332(5) 0.8178(6) -0.0162(6) 0.0575(16) Uani 1 1 d . . . 
H24A H 0.5601 0.8037 -0.0886 0.069 Uiso 1 1 calc R . . 
C25 C 0.1402(7) 0.0519(11) 0.4326(13) 0.191(11) Uani 0.50 1 d PDU . . 
C26 C 0.0759(15) 0.0095(17) 0.3765(10) 0.217(14) Uani 0.50 1 d PDU . . 
C27 C 0.0648(16) 0.0423(16) 0.5545(14) 0.224(14) Uani 0.50 1 d PDU . . 
C28 C 0.2910(11) 0.108(2) 0.360(2) 0.21(2) Uani 0.25 1 d PDU . . 
  
  
_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 
W1 C2 1.988(6) . ? 
W1 C1 1.990(6) . ? 
W1 C8 2.281(5) . ? 
W1 C9 2.304(6) . ? 
W1 C10 2.327(6) . ? 
W1 C12 2.338(5) . ? 
W1 C11 2.348(5) . ? 
W1 S1 2.3574(19) . ? 
W1 Co1 2.7203(19) . ? 
W1 Fe1 2.7923(16) . ? 
Co1 C4 1.775(6) . ? 
Co1 C3 1.784(8) . ? 
Co1 P1 2.1981(19) . ? 
Co1 S1 2.200(2) . ? 
Co1 Fe1 2.5562(15) . ? 
Fe1 C5 1.760(8) . ? 
Fe1 C7 1.784(7) . ? 
Fe1 C6 1.801(6) . ? 
Fe1 S1 2.197(2) . ? 
P1 C12 1.807(6) . ? 
P1 C13 1.814(5) . ? 
P1 C19 1.827(5) . ? 
O1 C1 1.141(6) . ? 
O2 C2 1.136(6) . ? 
O3 C3 1.143(7) . ? 
O4 C4 1.143(6) . ? 
O5 C5 1.157(8) . ? 
O6 C6 1.140(6) . ? 
O7 C7 1.140(7) . ? 
C8 C9 1.402(7) . ? 
C8 C12 1.446(7) . ? 
C8 H8A 0.9800 . ? 
C9 C10 1.427(8) . ? 
C9 H9A 0.9800 . ? 
C10 C11 1.411(8) . ? 
C10 H10A 0.9800 . ? 
C11 C12 1.440(7) . ? 
C11 H11A 0.9800 . ? 
C13 C14 1.384(7) . ? 
C13 C18 1.385(8) . ? 
C14 C15 1.388(8) . ? 
C14 H14A 0.9300 . ? 
C15 C16 1.352(10) . ? 
C15 H15A 0.9300 . ? 
C16 C17 1.380(10) . ? 
C16 H16A 0.9300 . ? 
C17 C18 1.381(8) . ? 
C17 H17A 0.9300 . ? 
C18 H18A 0.9300 . ? 
C19 C24 1.379(7) . ? 
C19 C20 1.381(8) . ? 
C20 C21 1.378(8) . ? 
C20 H20A 0.9300 . ? 
C21 C22 1.392(9) . ? 
C21 H21A 0.9300 . ? 
C22 C23 1.342(9) . ? 
C22 H22A 0.9300 . ? 
C23 C24 1.377(8) . ? 
C23 H23A 0.9300 . ? 
C24 H24A 0.9300 . ? 
C25 C27 1.386(8) . ? 
C25 C26 1.394(8) . ? 
C25 C28 1.499(8) . ? 
C26 C27 1.397(6) 2_556 ? 
C27 C26 1.397(6) 2_556 ? 
  
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 W1 C1 84.7(2) . . ? 
C2 W1 C8 125.6(2) . . ? 
C1 W1 C8 84.8(2) . . ? 
C2 W1 C9 91.9(2) . . ? 
C1 W1 C9 92.2(2) . . ? 
C8 W1 C9 35.61(18) . . ? 
C2 W1 C10 86.0(2) . . ? 
C1 W1 C10 126.7(2) . . ? 
C8 W1 C10 59.7(2) . . ? 
C9 W1 C10 35.9(2) . . ? 
C2 W1 C12 145.6(2) . . ? 
C1 W1 C12 113.53(19) . . ? 
C8 W1 C12 36.45(17) . . ? 
C9 W1 C12 59.9(2) . . ? 
C10 W1 C12 59.6(2) . . ? 
C2 W1 C11 114.3(2) . . ? 
C1 W1 C11 144.49(19) . . ? 
C8 W1 C11 59.66(18) . . ? 
C9 W1 C11 59.1(2) . . ? 
C10 W1 C11 35.13(19) . . ? 
C12 W1 C11 35.78(17) . . ? 
C2 W1 S1 95.10(19) . . ? 
C1 W1 S1 121.63(16) . . ? 
C8 W1 S1 134.70(13) . . ? 
C9 W1 S1 145.89(15) . . ? 
C10 W1 S1 111.41(16) . . ? 
C12 W1 S1 98.81(14) . . ? 
C11 W1 S1 87.79(15) . . ? 
C2 W1 Co1 134.89(19) . . ? 
C1 W1 Co1 90.43(17) . . ? 
C8 W1 Co1 98.33(14) . . ? 
C9 W1 Co1 133.13(14) . . ? 
C10 W1 Co1 130.10(14) . . ? 
C12 W1 Co1 76.36(14) . . ? 
C11 W1 Co1 95.07(14) . . ? 
S1 W1 Co1 50.74(6) . . ? 
C2 W1 Fe1 80.65(19) . . ? 
C1 W1 Fe1 73.11(16) . . ? 
C8 W1 Fe1 144.30(14) . . ? 
C9 W1 Fe1 164.02(14) . . ? 
C10 W1 Fe1 154.99(15) . . ? 
C12 W1 Fe1 131.51(14) . . ? 
C11 W1 Fe1 136.88(15) . . ? 
S1 W1 Fe1 49.63(4) . . ? 
Co1 W1 Fe1 55.23(3) . . ? 
C4 Co1 C3 100.8(3) . . ? 
C4 Co1 P1 100.70(16) . . ? 
C3 Co1 P1 103.28(19) . . ? 
C4 Co1 S1 141.53(17) . . ? 
C3 Co1 S1 101.6(2) . . ? 
P1 Co1 S1 104.03(6) . . ? 
C4 Co1 Fe1 88.80(16) . . ? 
C3 Co1 Fe1 108.79(18) . . ? 
P1 Co1 Fe1 144.15(6) . . ? 
S1 Co1 Fe1 54.40(5) . . ? 
C4 Co1 W1 100.53(18) . . ? 
C3 Co1 W1 157.25(19) . . ? 
P1 Co1 W1 80.42(5) . . ? 
S1 Co1 W1 56.06(4) . . ? 
Fe1 Co1 W1 63.81(4) . . ? 
C5 Fe1 C7 96.8(3) . . ? 
C5 Fe1 C6 96.0(3) . . ? 
C7 Fe1 C6 95.6(3) . . ? 
C5 Fe1 S1 94.5(2) . . ? 
C7 Fe1 S1 104.7(2) . . ? 
C6 Fe1 S1 155.84(16) . . ? 
C5 Fe1 Co1 91.4(2) . . ? 
C7 Fe1 Co1 158.32(19) . . ? 
C6 Fe1 Co1 103.48(17) . . ? 
S1 Fe1 Co1 54.51(6) . . ? 
C5 Fe1 W1 146.5(2) . . ? 
C7 Fe1 W1 103.5(2) . . ? 
C6 Fe1 W1 108.02(17) . . ? 
S1 Fe1 W1 54.83(6) . . ? 
Co1 Fe1 W1 60.95(5) . . ? 
C12 P1 C13 106.0(2) . . ? 
C12 P1 C19 103.0(2) . . ? 
C13 P1 C19 105.5(2) . . ? 
C12 P1 Co1 102.89(15) . . ? 
C13 P1 Co1 117.20(18) . . ? 
C19 P1 Co1 120.4(2) . . ? 
Fe1 S1 Co1 71.09(5) . . ? 
Fe1 S1 W1 75.54(5) . . ? 
Co1 S1 W1 73.20(6) . . ? 
O1 C1 W1 171.7(5) . . ? 
O2 C2 W1 175.6(6) . . ? 
O3 C3 Co1 179.7(7) . . ? 
O4 C4 Co1 177.9(5) . . ? 
O5 C5 Fe1 179.0(6) . . ? 
O6 C6 Fe1 178.2(5) . . ? 
O7 C7 Fe1 179.2(6) . . ? 
C9 C8 C12 108.8(5) . . ? 
C9 C8 W1 73.1(3) . . ? 
C12 C8 W1 73.9(3) . . ? 
C9 C8 H8A 125.4 . . ? 
C12 C8 H8A 125.4 . . ? 
W1 C8 H8A 125.4 . . ? 
C8 C9 C10 108.4(5) . . ? 
C8 C9 W1 71.3(3) . . ? 
C10 C9 W1 73.0(3) . . ? 
C8 C9 H9A 125.7 . . ? 
C10 C9 H9A 125.7 . . ? 
W1 C9 H9A 125.7 . . ? 
C11 C10 C9 107.9(5) . . ? 
C11 C10 W1 73.2(3) . . ? 
C9 C10 W1 71.1(3) . . ? 
C11 C10 H10A 125.9 . . ? 
C9 C10 H10A 125.9 . . ? 
W1 C10 H10A 125.9 . . ? 
C10 C11 C12 108.9(5) . . ? 
C10 C11 W1 71.6(3) . . ? 
C12 C11 W1 71.7(3) . . ? 
C10 C11 H11A 125.5 . . ? 
C12 C11 H11A 125.5 . . ? 
W1 C11 H11A 125.5 . . ? 
C11 C12 C8 105.9(5) . . ? 
C11 C12 P1 121.6(4) . . ? 
C8 C12 P1 126.0(4) . . ? 
C11 C12 W1 72.5(3) . . ? 
C8 C12 W1 69.6(3) . . ? 
P1 C12 W1 100.3(2) . . ? 
C14 C13 C18 118.9(5) . . ? 
C14 C13 P1 124.0(4) . . ? 
C18 C13 P1 117.1(4) . . ? 
C13 C14 C15 119.7(6) . . ? 
C13 C14 H14A 120.2 . . ? 
C15 C14 H14A 120.2 . . ? 
C16 C15 C14 120.7(7) . . ? 
C16 C15 H15A 119.6 . . ? 
C14 C15 H15A 119.6 . . ? 
C15 C16 C17 120.6(6) . . ? 
C15 C16 H16A 119.7 . . ? 
C17 C16 H16A 119.7 . . ? 
C16 C17 C18 119.1(7) . . ? 
C16 C17 H17A 120.5 . . ? 
C18 C17 H17A 120.5 . . ? 
C17 C18 C13 121.0(6) . . ? 
C17 C18 H18A 119.5 . . ? 
C13 C18 H18A 119.5 . . ? 
C24 C19 C20 119.4(5) . . ? 
C24 C19 P1 121.1(4) . . ? 
C20 C19 P1 119.5(4) . . ? 
C21 C20 C19 119.4(6) . . ? 
C21 C20 H20A 120.3 . . ? 
C19 C20 H20A 120.3 . . ? 
C20 C21 C22 120.1(6) . . ? 
C20 C21 H21A 119.9 . . ? 
C22 C21 H21A 119.9 . . ? 
C23 C22 C21 120.2(6) . . ? 
C23 C22 H22A 119.9 . . ? 
C21 C22 H22A 119.9 . . ? 
C22 C23 C24 120.2(6) . . ? 
C22 C23 H23A 119.9 . . ? 
C24 C23 H23A 119.9 . . ? 
C23 C24 C19 120.7(6) . . ? 
C23 C24 H24A 119.7 . . ? 
C19 C24 H24A 119.7 . . ? 
C27 C25 C26 120.1(6) . . ? 
C27 C25 C28 120.4(8) . . ? 
C26 C25 C28 119.6(8) . . ? 
C25 C26 C27 118.8(8) . 2_556 ? 
C25 C27 C26 121.2(8) . 2_556 ? 
  
loop_ 
 _geom_torsion_atom_site_label_1 
 _geom_torsion_atom_site_label_2 
 _geom_torsion_atom_site_label_3 
 _geom_torsion_atom_site_label_4 
 _geom_torsion 
 _geom_torsion_site_symmetry_1 
 _geom_torsion_site_symmetry_2 
 _geom_torsion_site_symmetry_3 
 _geom_torsion_site_symmetry_4 
 _geom_torsion_publ_flag 
C2 W1 Co1 C4 -97.3(3) . . . . ? 
C1 W1 Co1 C4 -14.4(2) . . . . ? 
C8 W1 Co1 C4 70.4(2) . . . . ? 
C9 W1 Co1 C4 79.0(3) . . . . ? 
C10 W1 Co1 C4 127.5(3) . . . . ? 
C12 W1 Co1 C4 99.7(2) . . . . ? 
C11 W1 Co1 C4 130.5(2) . . . . ? 
S1 W1 Co1 C4 -146.58(16) . . . . ? 
Fe1 W1 Co1 C4 -83.39(16) . . . . ? 
C2 W1 Co1 C3 62.0(5) . . . . ? 
C1 W1 Co1 C3 144.8(5) . . . . ? 
C8 W1 Co1 C3 -130.3(5) . . . . ? 
C9 W1 Co1 C3 -121.7(5) . . . . ? 
C10 W1 Co1 C3 -73.2(5) . . . . ? 
C12 W1 Co1 C3 -101.0(5) . . . . ? 
C11 W1 Co1 C3 -70.3(5) . . . . ? 
S1 W1 Co1 C3 12.7(5) . . . . ? 
Fe1 W1 Co1 C3 75.9(5) . . . . ? 
C2 W1 Co1 P1 163.5(2) . . . . ? 
C1 W1 Co1 P1 -113.63(15) . . . . ? 
C8 W1 Co1 P1 -28.79(13) . . . . ? 
C9 W1 Co1 P1 -20.2(2) . . . . ? 
C10 W1 Co1 P1 28.3(2) . . . . ? 
C12 W1 Co1 P1 0.51(13) . . . . ? 
C11 W1 Co1 P1 31.25(14) . . . . ? 
S1 W1 Co1 P1 114.20(6) . . . . ? 
Fe1 W1 Co1 P1 177.40(5) . . . . ? 
C2 W1 Co1 S1 49.3(2) . . . . ? 
C1 W1 Co1 S1 132.17(15) . . . . ? 
C8 W1 Co1 S1 -142.99(13) . . . . ? 
C9 W1 Co1 S1 -134.4(2) . . . . ? 
C10 W1 Co1 S1 -85.9(2) . . . . ? 
C12 W1 Co1 S1 -113.69(13) . . . . ? 
C11 W1 Co1 S1 -82.96(14) . . . . ? 
Fe1 W1 Co1 S1 63.19(5) . . . . ? 
C2 W1 Co1 Fe1 -13.9(2) . . . . ? 
C1 W1 Co1 Fe1 68.97(15) . . . . ? 
C8 W1 Co1 Fe1 153.82(13) . . . . ? 
C9 W1 Co1 Fe1 162.41(19) . . . . ? 
C10 W1 Co1 Fe1 -149.1(2) . . . . ? 
C12 W1 Co1 Fe1 -176.88(13) . . . . ? 
C11 W1 Co1 Fe1 -146.15(13) . . . . ? 
S1 W1 Co1 Fe1 -63.19(5) . . . . ? 
C4 Co1 Fe1 C5 -97.5(3) . . . . ? 
C3 Co1 Fe1 C5 3.4(3) . . . . ? 
P1 Co1 Fe1 C5 155.7(2) . . . . ? 
S1 Co1 Fe1 C5 94.5(2) . . . . ? 
W1 Co1 Fe1 C5 160.1(2) . . . . ? 
C4 Co1 Fe1 C7 150.0(7) . . . . ? 
C3 Co1 Fe1 C7 -109.0(7) . . . . ? 
P1 Co1 Fe1 C7 43.3(6) . . . . ? 
S1 Co1 Fe1 C7 -17.9(6) . . . . ? 
W1 Co1 Fe1 C7 47.7(6) . . . . ? 
C4 Co1 Fe1 C6 -1.0(3) . . . . ? 
C3 Co1 Fe1 C6 100.0(3) . . . . ? 
P1 Co1 Fe1 C6 -107.7(2) . . . . ? 
S1 Co1 Fe1 C6 -168.9(2) . . . . ? 
W1 Co1 Fe1 C6 -103.34(19) . . . . ? 
C4 Co1 Fe1 S1 167.96(19) . . . . ? 
C3 Co1 Fe1 S1 -91.1(2) . . . . ? 
P1 Co1 Fe1 S1 61.21(9) . . . . ? 
W1 Co1 Fe1 S1 65.60(5) . . . . ? 
C4 Co1 Fe1 W1 102.36(18) . . . . ? 
C3 Co1 Fe1 W1 -156.7(2) . . . . ? 
P1 Co1 Fe1 W1 -4.39(8) . . . . ? 
S1 Co1 Fe1 W1 -65.60(5) . . . . ? 
C2 W1 Fe1 C5 132.0(4) . . . . ? 
C1 W1 Fe1 C5 -140.8(4) . . . . ? 
C8 W1 Fe1 C5 -86.5(4) . . . . ? 
C9 W1 Fe1 C5 -164.8(6) . . . . ? 
C10 W1 Fe1 C5 73.5(5) . . . . ? 
C12 W1 Fe1 C5 -34.0(4) . . . . ? 
C11 W1 Fe1 C5 16.2(4) . . . . ? 
S1 W1 Fe1 C5 27.1(4) . . . . ? 
Co1 W1 Fe1 C5 -38.0(4) . . . . ? 
C2 W1 Fe1 C7 6.4(3) . . . . ? 
C1 W1 Fe1 C7 93.6(3) . . . . ? 
C8 W1 Fe1 C7 147.9(3) . . . . ? 
C9 W1 Fe1 C7 69.5(6) . . . . ? 
C10 W1 Fe1 C7 -52.2(4) . . . . ? 
C12 W1 Fe1 C7 -159.6(3) . . . . ? 
C11 W1 Fe1 C7 -109.4(3) . . . . ? 
S1 W1 Fe1 C7 -98.6(2) . . . . ? 
Co1 W1 Fe1 C7 -163.7(2) . . . . ? 
C2 W1 Fe1 C6 -94.2(3) . . . . ? 
C1 W1 Fe1 C6 -7.0(2) . . . . ? 
C8 W1 Fe1 C6 47.3(3) . . . . ? 
C9 W1 Fe1 C6 -31.1(6) . . . . ? 
C10 W1 Fe1 C6 -152.8(4) . . . . ? 
C12 W1 Fe1 C6 99.8(3) . . . . ? 
C11 W1 Fe1 C6 150.0(3) . . . . ? 
S1 W1 Fe1 C6 160.8(2) . . . . ? 
Co1 W1 Fe1 C6 95.7(2) . . . . ? 
C2 W1 Fe1 S1 104.97(18) . . . . ? 
C1 W1 Fe1 S1 -167.82(17) . . . . ? 
C8 W1 Fe1 S1 -113.5(2) . . . . ? 
C9 W1 Fe1 S1 168.1(5) . . . . ? 
C10 W1 Fe1 S1 46.4(3) . . . . ? 
C12 W1 Fe1 S1 -61.05(17) . . . . ? 
C11 W1 Fe1 S1 -10.83(19) . . . . ? 
Co1 W1 Fe1 S1 -65.10(7) . . . . ? 
C2 W1 Fe1 Co1 170.07(17) . . . . ? 
C1 W1 Fe1 Co1 -102.72(17) . . . . ? 
C8 W1 Fe1 Co1 -48.4(2) . . . . ? 
C9 W1 Fe1 Co1 -126.8(5) . . . . ? 
C10 W1 Fe1 Co1 111.5(3) . . . . ? 
C12 W1 Fe1 Co1 4.05(16) . . . . ? 
C11 W1 Fe1 Co1 54.27(19) . . . . ? 
S1 W1 Fe1 Co1 65.10(7) . . . . ? 
C4 Co1 P1 C12 -99.7(3) . . . . ? 
C3 Co1 P1 C12 156.4(3) . . . . ? 
S1 Co1 P1 C12 50.60(18) . . . . ? 
Fe1 Co1 P1 C12 3.3(2) . . . . ? 
W1 Co1 P1 C12 -0.66(17) . . . . ? 
C4 Co1 P1 C13 16.1(3) . . . . ? 
C3 Co1 P1 C13 -87.8(3) . . . . ? 
S1 Co1 P1 C13 166.4(2) . . . . ? 
Fe1 Co1 P1 C13 119.1(2) . . . . ? 
W1 Co1 P1 C13 115.1(2) . . . . ? 
C4 Co1 P1 C19 146.6(3) . . . . ? 
C3 Co1 P1 C19 42.7(3) . . . . ? 
S1 Co1 P1 C19 -63.1(2) . . . . ? 
Fe1 Co1 P1 C19 -110.4(2) . . . . ? 
W1 Co1 P1 C19 -114.4(2) . . . . ? 
C5 Fe1 S1 Co1 -88.5(2) . . . . ? 
C7 Fe1 S1 Co1 173.3(2) . . . . ? 
C6 Fe1 S1 Co1 27.1(5) . . . . ? 
W1 Fe1 S1 Co1 76.87(6) . . . . ? 
C5 Fe1 S1 W1 -165.4(2) . . . . ? 
C7 Fe1 S1 W1 96.4(2) . . . . ? 
C6 Fe1 S1 W1 -49.8(5) . . . . ? 
Co1 Fe1 S1 W1 -76.87(6) . . . . ? 
C4 Co1 S1 Fe1 -19.6(3) . . . . ? 
C3 Co1 S1 Fe1 104.89(19) . . . . ? 
P1 Co1 S1 Fe1 -148.06(6) . . . . ? 
W1 Co1 S1 Fe1 -80.07(5) . . . . ? 
C4 Co1 S1 W1 60.5(3) . . . . ? 
C3 Co1 S1 W1 -175.04(18) . . . . ? 
P1 Co1 S1 W1 -67.98(5) . . . . ? 
Fe1 Co1 S1 W1 80.07(5) . . . . ? 
C2 W1 S1 Fe1 -73.14(18) . . . . ? 
C1 W1 S1 Fe1 13.72(18) . . . . ? 
C8 W1 S1 Fe1 131.2(2) . . . . ? 
C9 W1 S1 Fe1 -174.2(2) . . . . ? 
C10 W1 S1 Fe1 -160.80(15) . . . . ? 
C12 W1 S1 Fe1 138.46(13) . . . . ? 
C11 W1 S1 Fe1 172.62(13) . . . . ? 
Co1 W1 S1 Fe1 74.23(5) . . . . ? 
C2 W1 S1 Co1 -147.37(18) . . . . ? 
C1 W1 S1 Co1 -60.52(18) . . . . ? 
C8 W1 S1 Co1 56.9(2) . . . . ? 
C9 W1 S1 Co1 111.6(3) . . . . ? 
C10 W1 S1 Co1 124.97(15) . . . . ? 
C12 W1 S1 Co1 64.23(13) . . . . ? 
C11 W1 S1 Co1 98.39(13) . . . . ? 
Fe1 W1 S1 Co1 -74.23(5) . . . . ? 
C2 W1 C1 O1 -96(3) . . . . ? 
C8 W1 C1 O1 31(3) . . . . ? 
C9 W1 C1 O1 -4(3) . . . . ? 
C10 W1 C1 O1 -15(4) . . . . ? 
C12 W1 C1 O1 54(3) . . . . ? 
C11 W1 C1 O1 30(4) . . . . ? 
S1 W1 C1 O1 172(3) . . . . ? 
Co1 W1 C1 O1 129(3) . . . . ? 
Fe1 W1 C1 O1 -178(3) . . . . ? 
C1 W1 C2 O2 81(7) . . . . ? 
C8 W1 C2 O2 1(7) . . . . ? 
C9 W1 C2 O2 -11(7) . . . . ? 
C10 W1 C2 O2 -47(7) . . . . ? 
C12 W1 C2 O2 -44(7) . . . . ? 
C11 W1 C2 O2 -68(7) . . . . ? 
S1 W1 C2 O2 -158(7) . . . . ? 
Co1 W1 C2 O2 166(7) . . . . ? 
Fe1 W1 C2 O2 154(7) . . . . ? 
C4 Co1 C3 O3 118(100) . . . . ? 
P1 Co1 C3 O3 -139(100) . . . . ? 
S1 Co1 C3 O3 -31(100) . . . . ? 
Fe1 Co1 C3 O3 25(100) . . . . ? 
W1 Co1 C3 O3 -42(100) . . . . ? 
C3 Co1 C4 O4 4(12) . . . . ? 
P1 Co1 C4 O4 -102(12) . . . . ? 
S1 Co1 C4 O4 128(12) . . . . ? 
Fe1 Co1 C4 O4 113(12) . . . . ? 
W1 Co1 C4 O4 176(12) . . . . ? 
C7 Fe1 C5 O5 23(35) . . . . ? 
C6 Fe1 C5 O5 120(35) . . . . ? 
S1 Fe1 C5 O5 -82(35) . . . . ? 
Co1 Fe1 C5 O5 -137(35) . . . . ? 
W1 Fe1 C5 O5 -104(34) . . . . ? 
C5 Fe1 C6 O6 -43(18) . . . . ? 
C7 Fe1 C6 O6 55(18) . . . . ? 
S1 Fe1 C6 O6 -158(18) . . . . ? 
Co1 Fe1 C6 O6 -136(18) . . . . ? 
W1 Fe1 C6 O6 161(18) . . . . ? 
C5 Fe1 C7 O7 102(55) . . . . ? 
C6 Fe1 C7 O7 6(55) . . . . ? 
S1 Fe1 C7 O7 -161(55) . . . . ? 
Co1 Fe1 C7 O7 -146(55) . . . . ? 
W1 Fe1 C7 O7 -105(55) . . . . ? 
C2 W1 C8 C9 -21.5(4) . . . . ? 
C1 W1 C8 C9 -101.1(3) . . . . ? 
C10 W1 C8 C9 37.3(3) . . . . ? 
C12 W1 C8 C9 116.0(4) . . . . ? 
C11 W1 C8 C9 78.2(3) . . . . ? 
S1 W1 C8 C9 128.2(3) . . . . ? 
Co1 W1 C8 C9 169.2(3) . . . . ? 
Fe1 W1 C8 C9 -152.4(3) . . . . ? 
C2 W1 C8 C12 -137.5(3) . . . . ? 
C1 W1 C8 C12 142.9(3) . . . . ? 
C9 W1 C8 C12 -116.0(4) . . . . ? 
C10 W1 C8 C12 -78.8(3) . . . . ? 
C11 W1 C8 C12 -37.8(3) . . . . ? 
S1 W1 C8 C12 12.2(4) . . . . ? 
Co1 W1 C8 C12 53.2(3) . . . . ? 
Fe1 W1 C8 C12 91.6(3) . . . . ? 
C12 C8 C9 C10 1.8(6) . . . . ? 
W1 C8 C9 C10 -64.0(4) . . . . ? 
C12 C8 C9 W1 65.8(3) . . . . ? 
C2 W1 C9 C8 162.7(3) . . . . ? 
C1 W1 C9 C8 77.9(3) . . . . ? 
C10 W1 C9 C8 -116.9(5) . . . . ? 
C12 W1 C9 C8 -38.1(3) . . . . ? 
C11 W1 C9 C8 -79.9(3) . . . . ? 
S1 W1 C9 C8 -95.3(4) . . . . ? 
Co1 W1 C9 C8 -14.7(4) . . . . ? 
Fe1 W1 C9 C8 100.9(5) . . . . ? 
C2 W1 C9 C10 -80.4(3) . . . . ? 
C1 W1 C9 C10 -165.2(3) . . . . ? 
C8 W1 C9 C10 116.9(5) . . . . ? 
C12 W1 C9 C10 78.8(3) . . . . ? 
C11 W1 C9 C10 37.0(3) . . . . ? 
S1 W1 C9 C10 21.6(5) . . . . ? 
Co1 W1 C9 C10 102.2(3) . . . . ? 
Fe1 W1 C9 C10 -142.2(4) . . . . ? 
C8 C9 C10 C11 -1.6(6) . . . . ? 
W1 C9 C10 C11 -64.5(4) . . . . ? 
C8 C9 C10 W1 62.9(4) . . . . ? 
C2 W1 C10 C11 -144.9(4) . . . . ? 
C1 W1 C10 C11 134.8(3) . . . . ? 
C8 W1 C10 C11 79.2(3) . . . . ? 
C9 W1 C10 C11 116.2(5) . . . . ? 
C12 W1 C10 C11 36.8(3) . . . . ? 
S1 W1 C10 C11 -51.0(3) . . . . ? 
Co1 W1 C10 C11 5.0(4) . . . . ? 
Fe1 W1 C10 C11 -87.4(4) . . . . ? 
C2 W1 C10 C9 98.9(3) . . . . ? 
C1 W1 C10 C9 18.6(4) . . . . ? 
C8 W1 C10 C9 -37.0(3) . . . . ? 
C12 W1 C10 C9 -79.4(3) . . . . ? 
C11 W1 C10 C9 -116.2(5) . . . . ? 
S1 W1 C10 C9 -167.2(3) . . . . ? 
Co1 W1 C10 C9 -111.2(3) . . . . ? 
Fe1 W1 C10 C9 156.4(3) . . . . ? 
C9 C10 C11 C12 0.7(6) . . . . ? 
W1 C10 C11 C12 -62.4(3) . . . . ? 
C9 C10 C11 W1 63.1(4) . . . . ? 
C2 W1 C11 C10 39.0(4) . . . . ? 
C1 W1 C11 C10 -78.2(5) . . . . ? 
C8 W1 C11 C10 -79.4(4) . . . . ? 
C9 W1 C11 C10 -37.8(3) . . . . ? 
C12 W1 C11 C10 -118.0(5) . . . . ? 
S1 W1 C11 C10 133.6(3) . . . . ? 
Co1 W1 C11 C10 -176.1(3) . . . . ? 
Fe1 W1 C11 C10 141.8(3) . . . . ? 
C2 W1 C11 C12 157.0(3) . . . . ? 
C1 W1 C11 C12 39.7(5) . . . . ? 
C8 W1 C11 C12 38.6(3) . . . . ? 
C9 W1 C11 C12 80.2(4) . . . . ? 
C10 W1 C11 C12 118.0(5) . . . . ? 
S1 W1 C11 C12 -108.4(3) . . . . ? 
Co1 W1 C11 C12 -58.1(3) . . . . ? 
Fe1 W1 C11 C12 -100.2(3) . . . . ? 
C10 C11 C12 C8 0.4(6) . . . . ? 
W1 C11 C12 C8 -62.0(3) . . . . ? 
C10 C11 C12 P1 153.9(4) . . . . ? 
W1 C11 C12 P1 91.5(3) . . . . ? 
C10 C11 C12 W1 62.4(4) . . . . ? 
C9 C8 C12 C11 -1.4(5) . . . . ? 
W1 C8 C12 C11 63.9(3) . . . . ? 
C9 C8 C12 P1 -153.3(4) . . . . ? 
W1 C8 C12 P1 -88.1(4) . . . . ? 
C9 C8 C12 W1 -65.3(3) . . . . ? 
C13 P1 C12 C11 161.5(4) . . . . ? 
C19 P1 C12 C11 50.9(4) . . . . ? 
Co1 P1 C12 C11 -74.9(4) . . . . ? 
C13 P1 C12 C8 -50.6(5) . . . . ? 
C19 P1 C12 C8 -161.1(4) . . . . ? 
Co1 P1 C12 C8 73.0(4) . . . . ? 
C13 P1 C12 W1 -122.8(2) . . . . ? 
C19 P1 C12 W1 126.6(2) . . . . ? 
Co1 P1 C12 W1 0.8(2) . . . . ? 
C2 W1 C12 C11 -39.0(5) . . . . ? 
C1 W1 C12 C11 -156.1(3) . . . . ? 
C8 W1 C12 C11 -115.1(5) . . . . ? 
C9 W1 C12 C11 -77.9(4) . . . . ? 
C10 W1 C12 C11 -36.1(3) . . . . ? 
S1 W1 C12 C11 73.6(3) . . . . ? 
Co1 W1 C12 C11 119.5(3) . . . . ? 
Fe1 W1 C12 C11 116.1(3) . . . . ? 
C2 W1 C12 C8 76.1(5) . . . . ? 
C1 W1 C12 C8 -41.0(4) . . . . ? 
C9 W1 C12 C8 37.2(3) . . . . ? 
C10 W1 C12 C8 79.0(3) . . . . ? 
C11 W1 C12 C8 115.1(5) . . . . ? 
S1 W1 C12 C8 -171.3(3) . . . . ? 
Co1 W1 C12 C8 -125.4(3) . . . . ? 
Fe1 W1 C12 C8 -128.8(3) . . . . ? 
C2 W1 C12 P1 -159.1(3) . . . . ? 
C1 W1 C12 P1 83.8(3) . . . . ? 
C8 W1 C12 P1 124.8(4) . . . . ? 
C9 W1 C12 P1 162.0(3) . . . . ? 
C10 W1 C12 P1 -156.2(3) . . . . ? 
C11 W1 C12 P1 -120.1(4) . . . . ? 
S1 W1 C12 P1 -46.5(2) . . . . ? 
Co1 W1 C12 P1 -0.63(16) . . . . ? 
Fe1 W1 C12 P1 -4.0(3) . . . . ? 
C12 P1 C13 C14 -20.6(5) . . . . ? 
C19 P1 C13 C14 88.2(5) . . . . ? 
Co1 P1 C13 C14 -134.7(4) . . . . ? 
C12 P1 C13 C18 158.0(4) . . . . ? 
C19 P1 C13 C18 -93.2(4) . . . . ? 
Co1 P1 C13 C18 44.0(5) . . . . ? 
C18 C13 C14 C15 -0.3(8) . . . . ? 
P1 C13 C14 C15 178.3(4) . . . . ? 
C13 C14 C15 C16 0.3(10) . . . . ? 
C14 C15 C16 C17 1.3(11) . . . . ? 
C15 C16 C17 C18 -2.7(11) . . . . ? 
C16 C17 C18 C13 2.7(10) . . . . ? 
C14 C13 C18 C17 -1.2(9) . . . . ? 
P1 C13 C18 C17 -179.9(5) . . . . ? 
C12 P1 C19 C24 88.4(5) . . . . ? 
C13 P1 C19 C24 -22.5(6) . . . . ? 
Co1 P1 C19 C24 -157.9(4) . . . . ? 
C12 P1 C19 C20 -89.9(5) . . . . ? 
C13 P1 C19 C20 159.2(5) . . . . ? 
Co1 P1 C19 C20 23.8(6) . . . . ? 
C24 C19 C20 C21 -1.2(10) . . . . ? 
P1 C19 C20 C21 177.1(5) . . . . ? 
C19 C20 C21 C22 1.7(11) . . . . ? 
C20 C21 C22 C23 -0.3(11) . . . . ? 
C21 C22 C23 C24 -1.4(11) . . . . ? 
C22 C23 C24 C19 1.9(11) . . . . ? 
C20 C19 C24 C23 -0.6(9) . . . . ? 
P1 C19 C24 C23 -178.9(5) . . . . ? 
C27 C25 C26 C27 0.00(2) . . . 2_556 ? 
C28 C25 C26 C27 180.00(3) . . . 2_556 ? 
C26 C25 C27 C26 0.00(2) . . . 2_556 ? 
C28 C25 C27 C26 180.00(3) . . . 2_556 ? 
  
_diffrn_measured_fraction_theta_max    0.984 
_diffrn_reflns_theta_full              25.00 
_diffrn_measured_fraction_theta_full   0.984 
_refine_diff_density_max    0.690 
_refine_diff_density_min   -0.587 
_refine_diff_density_rms    0.105 
