data_2005src0459r
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 Dr. J. H. R. Tucker
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          'C27 H35 Fe N3 O2 S'
_chemical_formula_sum
 'C27 H35 Fe N3 O2 S'
_chemical_formula_weight          521.49
 
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'
 'N'  'N'   0.0061   0.0033
 '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'
 '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    P2(1)/n
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x-1/2, -y-1/2, z-1/2'
 
_cell_length_a                    5.6181(7)
_cell_length_b                    56.744(11)
_cell_length_c                    7.8992(8)
_cell_angle_alpha                 90.00
_cell_angle_beta                  102.877(11)
_cell_angle_gamma                 90.00
_cell_volume                      2454.9(6)
_cell_formula_units_Z             4
_cell_measurement_temperature     120(2)
_cell_measurement_reflns_used     4037
_cell_measurement_theta_min       2.910
_cell_measurement_theta_max       27.485
 
_exptl_crystal_description        Rod
_exptl_crystal_colour             Orange
_exptl_crystal_size_max           0.35
_exptl_crystal_size_mid           0.05
_exptl_crystal_size_min           0.03
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.411
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              1104
_exptl_absorpt_coefficient_mu     0.730
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.7843
_exptl_absorpt_correction_T_max   0.9784
_exptl_absorpt_process_details       'SADABS V2.10 (Sheldrick, G.M., 2003)'

_diffrn_ambient_temperature           120(2)
_diffrn_radiation_wavelength           0.71073
_diffrn_radiation_type                      MoK\a
_diffrn_radiation_source                  'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_monochromator    '10cm confocal mirrors'
_diffrn_measurement_device_type  'Bruker-Nonius 95mm CCD camera on κ-goniostat'
_diffrn_measurement_method          'φ & ω scans'
_diffrn_detector_area_resol_mean   9.091
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             15657
_diffrn_reflns_av_R_equivalents   0.1010
_diffrn_reflns_av_sigmaI/netI     0.1266
_diffrn_reflns_limit_h_min        -7
_diffrn_reflns_limit_h_max        7
_diffrn_reflns_limit_k_min        -73
_diffrn_reflns_limit_k_max        73
_diffrn_reflns_limit_l_min        -8
_diffrn_reflns_limit_l_max        8
_diffrn_reflns_theta_min          3.01
_diffrn_reflns_theta_max          27.48
_reflns_number_total              4750
_reflns_number_gt                 2746
_reflns_threshold_expression      >2sigma(I)
 
_computing_data_collection        
'COLLECT (Hooft, R.W.W., 1998)'
_computing_cell_refinement        
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
#Although determined using DirAx, the cell is refined in the HKL
#package during data reduction
_computing_data_reduction         
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1997a)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997b)' 
_computing_molecular_graphics     'ORTEP3 for Windows (Farrugia, 1997)'
_computing_publication_material   ?
 
_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)+(0.0519P)²+6.5307P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          4750
_refine_ls_number_parameters      308
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.1436
_refine_ls_R_factor_gt            0.0730
_refine_ls_wR_factor_ref          0.1855
_refine_ls_wR_factor_gt           0.1461
_refine_ls_goodness_of_fit_ref    1.065
_refine_ls_restrained_S_all       1.065
_refine_ls_shift/su_max           0.002
_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
C1 C 0.2582(9) 0.71258(9) -0.1620(8) 0.0214(13) Uani 1 1 d . . .
C2 C 0.4948(9) 0.72223(9) -0.1612(8) 0.0266(15) Uani 1 1 d . . .
H2 H 0.6032 0.7170 -0.2300 0.032 Uiso 1 1 calc R . .
C3 C 0.5382(10) 0.74111(9) -0.0390(8) 0.0277(15) Uani 1 1 d . . .
H3 H 0.6802 0.7507 -0.0139 0.033 Uiso 1 1 calc R . .
C4 C 0.3350(9) 0.74318(9) 0.0389(8) 0.0262(15) Uani 1 1 d . . .
H4 H 0.3183 0.7541 0.1264 0.031 Uiso 1 1 calc R . .
C5 C 0.1597(10) 0.72581(9) -0.0379(8) 0.0262(15) Uani 1 1 d . . .
H5 H 0.0046 0.7234 -0.0115 0.031 Uiso 1 1 calc R . .
C6 C 0.5264(10) 0.67452(9) 0.1350(8) 0.0285(16) Uani 1 1 d . . .
H6 H 0.4561 0.6619 0.0619 0.034 Uiso 1 1 calc R . .
C7 C 0.7568(10) 0.68531(9) 0.1376(9) 0.0286(15) Uani 1 1 d . . .
H7 H 0.8672 0.6812 0.0670 0.034 Uiso 1 1 calc R . .
C8 C 0.7899(10) 0.70343(9) 0.2668(8) 0.0295(16) Uani 1 1 d . . .
H8 H 0.9277 0.7135 0.2965 0.035 Uiso 1 1 calc R . .
C9 C 0.5839(10) 0.70390(9) 0.3435(8) 0.0284(15) Uani 1 1 d . . .
H9 H 0.5596 0.7142 0.4329 0.034 Uiso 1 1 calc R . .
C10 C 0.4200(10) 0.68596(10) 0.2607(8) 0.0283(15) Uani 1 1 d . . .
H10 H 0.2662 0.6823 0.2853 0.034 Uiso 1 1 calc R . .
C11 C 0.1326(10) 0.69183(9) -0.2546(7) 0.0221(14) Uani 1 1 d . . .
C12 C 0.2026(9) 0.65431(9) -0.3943(8) 0.0233(14) Uani 1 1 d . . .
C13 C -0.0295(9) 0.65078(9) -0.4999(8) 0.0265(15) Uani 1 1 d . . .
H13 H -0.1460 0.6632 -0.5238 0.032 Uiso 1 1 calc R . .
C14 C -0.0820(9) 0.62841(10) -0.5682(8) 0.0318(16) Uani 1 1 d . . .
H14 H -0.2374 0.6254 -0.6415 0.038 Uiso 1 1 calc R . .
C15 C 0.0884(9) 0.61039(9) -0.5313(8) 0.0272(15) Uani 1 1 d . . .
H15 H 0.0535 0.5951 -0.5787 0.033 Uiso 1 1 calc R . .
C16 C 0.3109(9) 0.61562(9) -0.4228(8) 0.0261(14) Uani 1 1 d . . .
C17 C 0.4905(10) 0.57483(9) -0.3919(8) 0.0257(15) Uani 1 1 d . . .
C18 C 0.7276(9) 0.56249(9) -0.3178(8) 0.0275(15) Uani 1 1 d . . .
H18A H 0.7872 0.5676 -0.1959 0.033 Uiso 1 1 calc R . .
H18B H 0.8498 0.5675 -0.3835 0.033 Uiso 1 1 calc R . .
C19 C 0.7103(10) 0.53566(9) -0.3222(8) 0.0282(15) Uani 1 1 d . . .
H19A H 0.6387 0.5304 -0.4424 0.034 Uiso 1 1 calc R . .
H19B H 0.6005 0.5304 -0.2474 0.034 Uiso 1 1 calc R . .
C20 C 0.9612(9) 0.52419(9) -0.2595(8) 0.0272(15) Uani 1 1 d . . .
H20A H 1.0315 0.5295 -0.1394 0.033 Uiso 1 1 calc R . .
H20B H 1.0706 0.5297 -0.3338 0.033 Uiso 1 1 calc R . .
C21 C 0.9545(9) 0.49719(8) -0.2625(8) 0.0255(14) Uani 1 1 d . . .
H21A H 0.8504 0.4916 -0.1847 0.031 Uiso 1 1 calc R . .
H21B H 0.8790 0.4918 -0.3817 0.031 Uiso 1 1 calc R . .
C22 C 1.2053(10) 0.48617(9) -0.2063(8) 0.0293(15) Uani 1 1 d . . .
H22A H 1.2829 0.4923 -0.0896 0.035 Uiso 1 1 calc R . .
H22B H 1.3063 0.4914 -0.2873 0.035 Uiso 1 1 calc R . .
C23 C 1.2080(10) 0.45923(9) -0.1996(9) 0.0309(16) Uani 1 1 d . . .
H23A H 1.1054 0.4539 -0.1199 0.037 Uiso 1 1 calc R . .
H23B H 1.1341 0.4531 -0.3167 0.037 Uiso 1 1 calc R . .
C24 C 1.4616(9) 0.44885(9) -0.1397(9) 0.0288(16) Uani 1 1 d . . .
H24A H 1.5334 0.4548 -0.0214 0.035 Uiso 1 1 calc R . .
H24B H 1.5651 0.4546 -0.2175 0.035 Uiso 1 1 calc R . .
C25 C 1.4692(9) 0.42190(9) -0.1369(9) 0.0287(15) Uani 1 1 d . . .
H25A H 1.3502 0.4160 -0.0714 0.034 Uiso 1 1 calc R . .
H25B H 1.4187 0.4160 -0.2574 0.034 Uiso 1 1 calc R . .
C26 C 1.7209(9) 0.41211(9) -0.0547(9) 0.0292(15) Uani 1 1 d . . .
H26A H 1.8393 0.4178 -0.1213 0.035 Uiso 1 1 calc R . .
H26B H 1.7725 0.4183 0.0651 0.035 Uiso 1 1 calc R . .
C27 C 1.7287(10) 0.38534(9) -0.0486(9) 0.0316(16) Uani 1 1 d . . .
H27A H 1.6739 0.3792 -0.1684 0.038 Uiso 1 1 calc R . .
H27B H 1.6115 0.3797 0.0193 0.038 Uiso 1 1 calc R . .
N1 N 0.2797(8) 0.67635(7) -0.3187(6) 0.0244(12) Uani 1 1 d . . .
H1 H 0.4324 0.6805 -0.3120 0.029 Uiso 1 1 calc R . .
N2 N 0.3710(8) 0.63728(7) -0.3567(6) 0.0240(12) Uani 1 1 d . . .
N3 N 0.4998(8) 0.59909(7) -0.3705(7) 0.0288(13) Uani 1 1 d . . .
H3A H 0.6421 0.6049 -0.3173 0.035 Uiso 1 1 calc R . .
O1 O -0.0876(6) 0.68898(7) -0.2724(6) 0.0335(11) Uani 1 1 d . . .
O2 O 0.3071(7) 0.56457(6) -0.4685(6) 0.0368(12) Uani 1 1 d . . .
S1 S 2.0271(3) 0.37307(3) 0.0455(3) 0.0472(6) Uani 1 1 d . . .
H1A H 2.1485 0.3877 0.1594 0.071 Uiso 1 1 calc R . .
Fe1 Fe 0.48307(13) 0.709850(13) 0.07839(11) 0.0228(3) 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
C1 C2 1.437(7) . ?
C1 C5 1.440(8) . ?
C1 C11 1.480(7) . ?
C1 Fe1 2.039(5) . ?
C2 C3 1.426(8) . ?
C2 Fe1 2.034(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.418(8) . ?
C3 Fe1 2.057(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.429(7) . ?
C4 Fe1 2.062(5) . ?
C4 H4 0.9500 . ?
C5 Fe1 2.054(5) . ?
C5 H5 0.9500 . ?
C6 C10 1.425(8) . ?
C6 C7 1.428(7) . ?
C6 Fe1 2.057(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.431(8) . ?
C7 Fe1 2.050(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.421(8) . ?
C8 Fe1 2.044(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.430(7) . ?
C9 Fe1 2.071(6) . ?
C9 H9 0.9500 . ?
C10 Fe1 2.065(6) . ?
C10 H10 0.9500 . ?
C11 O1 1.224(6) . ?
C11 N1 1.377(7) . ?
C12 N2 1.339(6) . ?
C12 C13 1.397(7) . ?
C12 N1 1.411(6) . ?
C13 C14 1.385(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.386(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.381(7) . ?
C15 H15 0.9500 . ?
C16 N2 1.349(6) . ?
C16 N3 1.407(6) . ?
C17 O2 1.220(6) . ?
C17 N3 1.387(6) . ?
C17 C18 1.503(7) . ?
C18 C19 1.526(7) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.531(7) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.533(7) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.515(7) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.530(7) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.517(7) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.530(7) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.524(7) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.520(7) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 S1 1.814(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
N1 H1 0.8800 . ?
N3 H3A 0.8800 . ?
S1 H1A 1.3000 . ?
 
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 C1 C5 107.1(5) . . ?
C2 C1 C11 130.1(5) . . ?
C5 C1 C11 122.6(5) . . ?
C2 C1 Fe1 69.2(3) . . ?
C5 C1 Fe1 70.0(3) . . ?
C11 C1 Fe1 121.9(4) . . ?
C3 C2 C1 107.9(5) . . ?
C3 C2 Fe1 70.5(4) . . ?
C1 C2 Fe1 69.5(3) . . ?
C3 C2 H2 126.0 . . ?
C1 C2 H2 126.0 . . ?
Fe1 C2 H2 125.5 . . ?
C4 C3 C2 108.9(5) . . ?
C4 C3 Fe1 70.0(3) . . ?
C2 C3 Fe1 68.7(3) . . ?
C4 C3 H3 125.6 . . ?
C2 C3 H3 125.6 . . ?
Fe1 C3 H3 127.2 . . ?
C3 C4 C5 107.7(5) . . ?
C3 C4 Fe1 69.7(3) . . ?
C5 C4 Fe1 69.4(3) . . ?
C3 C4 H4 126.1 . . ?
C5 C4 H4 126.1 . . ?
Fe1 C4 H4 126.3 . . ?
C4 C5 C1 108.4(5) . . ?
C4 C5 Fe1 70.0(3) . . ?
C1 C5 Fe1 68.8(3) . . ?
C4 C5 H5 125.8 . . ?
C1 C5 H5 125.8 . . ?
Fe1 C5 H5 127.0 . . ?
C10 C6 C7 108.3(5) . . ?
C10 C6 Fe1 70.1(3) . . ?
C7 C6 Fe1 69.4(3) . . ?
C10 C6 H6 125.8 . . ?
C7 C6 H6 125.8 . . ?
Fe1 C6 H6 126.2 . . ?
C6 C7 C8 107.0(5) . . ?
C6 C7 Fe1 69.9(3) . . ?
C8 C7 Fe1 69.3(3) . . ?
C6 C7 H7 126.5 . . ?
C8 C7 H7 126.5 . . ?
Fe1 C7 H7 125.9 . . ?
C9 C8 C7 109.2(5) . . ?
C9 C8 Fe1 70.8(3) . . ?
C7 C8 Fe1 69.8(3) . . ?
C9 C8 H8 125.4 . . ?
C7 C8 H8 125.4 . . ?
Fe1 C8 H8 125.5 . . ?
C8 C9 C10 107.1(5) . . ?
C8 C9 Fe1 68.7(4) . . ?
C10 C9 Fe1 69.5(3) . . ?
C8 C9 H9 126.4 . . ?
C10 C9 H9 126.4 . . ?
Fe1 C9 H9 126.8 . . ?
C6 C10 C9 108.4(5) . . ?
C6 C10 Fe1 69.5(3) . . ?
C9 C10 Fe1 70.0(3) . . ?
C6 C10 H10 125.8 . . ?
C9 C10 H10 125.8 . . ?
Fe1 C10 H10 126.3 . . ?
O1 C11 N1 123.2(5) . . ?
O1 C11 C1 121.3(5) . . ?
N1 C11 C1 115.5(5) . . ?
N2 C12 C13 123.2(5) . . ?
N2 C12 N1 114.3(4) . . ?
C13 C12 N1 122.5(5) . . ?
C14 C13 C12 117.0(5) . . ?
C14 C13 H13 121.5 . . ?
C12 C13 H13 121.5 . . ?
C13 C14 C15 121.1(5) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C16 C15 C14 117.4(5) . . ?
C16 C15 H15 121.3 . . ?
C14 C15 H15 121.3 . . ?
N2 C16 C15 123.4(5) . . ?
N2 C16 N3 112.7(5) . . ?
C15 C16 N3 123.9(5) . . ?
O2 C17 N3 122.6(5) . . ?
O2 C17 C18 123.2(5) . . ?
N3 C17 C18 114.1(4) . . ?
C17 C18 C19 114.2(4) . . ?
C17 C18 H18A 108.7 . . ?
C19 C18 H18A 108.7 . . ?
C17 C18 H18B 108.7 . . ?
C19 C18 H18B 108.7 . . ?
H18A C18 H18B 107.6 . . ?
C18 C19 C20 111.6(4) . . ?
C18 C19 H19A 109.3 . . ?
C20 C19 H19A 109.3 . . ?
C18 C19 H19B 109.3 . . ?
C20 C19 H19B 109.3 . . ?
H19A C19 H19B 108.0 . . ?
C19 C20 C21 113.7(4) . . ?
C19 C20 H20A 108.8 . . ?
C21 C20 H20A 108.8 . . ?
C19 C20 H20B 108.8 . . ?
C21 C20 H20B 108.8 . . ?
H20A C20 H20B 107.7 . . ?
C22 C21 C20 112.9(4) . . ?
C22 C21 H21A 109.0 . . ?
C20 C21 H21A 109.0 . . ?
C22 C21 H21B 109.0 . . ?
C20 C21 H21B 109.0 . . ?
H21A C21 H21B 107.8 . . ?
C21 C22 C23 115.1(4) . . ?
C21 C22 H22A 108.5 . . ?
C23 C22 H22A 108.5 . . ?
C21 C22 H22B 108.5 . . ?
C23 C22 H22B 108.5 . . ?
H22A C22 H22B 107.5 . . ?
C24 C23 C22 113.6(4) . . ?
C24 C23 H23A 108.8 . . ?
C22 C23 H23A 108.8 . . ?
C24 C23 H23B 108.8 . . ?
C22 C23 H23B 108.8 . . ?
H23A C23 H23B 107.7 . . ?
C23 C24 C25 114.4(4) . . ?
C23 C24 H24A 108.6 . . ?
C25 C24 H24A 108.6 . . ?
C23 C24 H24B 108.6 . . ?
C25 C24 H24B 108.6 . . ?
H24A C24 H24B 107.6 . . ?
C26 C25 C24 113.0(4) . . ?
C26 C25 H25A 109.0 . . ?
C24 C25 H25A 109.0 . . ?
C26 C25 H25B 109.0 . . ?
C24 C25 H25B 109.0 . . ?
H25A C25 H25B 107.8 . . ?
C27 C26 C25 113.3(4) . . ?
C27 C26 H26A 108.9 . . ?
C25 C26 H26A 108.9 . . ?
C27 C26 H26B 108.9 . . ?
C25 C26 H26B 108.9 . . ?
H26A C26 H26B 107.7 . . ?
C26 C27 S1 114.4(4) . . ?
C26 C27 H27A 108.6 . . ?
S1 C27 H27A 108.6 . . ?
C26 C27 H27B 108.6 . . ?
S1 C27 H27B 108.6 . . ?
H27A C27 H27B 107.6 . . ?
C11 N1 C12 124.6(5) . . ?
C11 N1 H1 117.7 . . ?
C12 N1 H1 117.7 . . ?
C12 N2 C16 117.9(4) . . ?
C17 N3 C16 128.3(4) . . ?
C17 N3 H3A 115.8 . . ?
C16 N3 H3A 115.8 . . ?
C27 S1 H1A 109.5 . . ?
C2 Fe1 C1 41.3(2) . . ?
C2 Fe1 C8 122.8(2) . . ?
C1 Fe1 C8 159.9(2) . . ?
C2 Fe1 C7 105.6(2) . . ?
C1 Fe1 C7 122.8(2) . . ?
C8 Fe1 C7 40.9(2) . . ?
C2 Fe1 C5 68.9(2) . . ?
C1 Fe1 C5 41.2(2) . . ?
C8 Fe1 C5 157.3(2) . . ?
C7 Fe1 C5 160.9(2) . . ?
C2 Fe1 C3 40.8(2) . . ?
C1 Fe1 C3 68.8(2) . . ?
C8 Fe1 C3 107.1(2) . . ?
C7 Fe1 C3 120.5(2) . . ?
C5 Fe1 C3 68.0(2) . . ?
C2 Fe1 C6 120.8(2) . . ?
C1 Fe1 C6 107.2(2) . . ?
C8 Fe1 C6 68.2(2) . . ?
C7 Fe1 C6 40.7(2) . . ?
C5 Fe1 C6 125.2(2) . . ?
C3 Fe1 C6 156.4(3) . . ?
C2 Fe1 C4 68.8(2) . . ?
C1 Fe1 C4 69.1(2) . . ?
C8 Fe1 C4 121.4(2) . . ?
C7 Fe1 C4 156.1(2) . . ?
C5 Fe1 C4 40.6(2) . . ?
C3 Fe1 C4 40.3(2) . . ?
C6 Fe1 C4 162.0(2) . . ?
C2 Fe1 C10 157.2(2) . . ?
C1 Fe1 C10 122.2(2) . . ?
C8 Fe1 C10 67.9(2) . . ?
C7 Fe1 C10 68.4(2) . . ?
C5 Fe1 C10 109.2(2) . . ?
C3 Fe1 C10 161.3(2) . . ?
C6 Fe1 C10 40.4(2) . . ?
C4 Fe1 C10 125.6(3) . . ?
C2 Fe1 C9 159.9(2) . . ?
C1 Fe1 C9 158.0(2) . . ?
C8 Fe1 C9 40.4(2) . . ?
C7 Fe1 C9 68.7(3) . . ?
C5 Fe1 C9 122.6(3) . . ?
C3 Fe1 C9 124.2(2) . . ?
C6 Fe1 C9 68.2(2) . . ?
C4 Fe1 C9 108.2(2) . . ?
C10 Fe1 C9 40.4(2) . . ?
 
_diffrn_measured_fraction_theta_max    0.844
_diffrn_reflns_theta_full              27.48
_diffrn_measured_fraction_theta_full   0.844
_refine_diff_density_max    0.698
_refine_diff_density_min   -0.701
_refine_diff_density_rms    0.120
