data_s92
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 Dr. I. Butler
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          'C28 H27 Fe N O3'
_chemical_formula_sum
 'C28 H27 Fe N O3'
_chemical_formula_weight          481.36
 
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'
 '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
_symmetry_space_group_name_hall   '-P 1'
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, -z'
 
_cell_length_a                    10.5547(2)
_cell_length_b                    10.8945(2)
_cell_length_c                    10.9395(3)
_cell_angle_alpha                 73.6730(10)
_cell_angle_beta                  78.4290(10)
_cell_angle_gamma                 73.1080(10)
_cell_volume                      1145.38(4)
_cell_formula_units_Z             2
_cell_measurement_temperature     120(2)
_cell_measurement_reflns_used     5005
_cell_measurement_theta_min       2.910
_cell_measurement_theta_max       27.485
 
_exptl_crystal_description        Block
_exptl_crystal_colour             Orange
_exptl_crystal_size_max           0.22
_exptl_crystal_size_mid           0.14
_exptl_crystal_size_min           0.06
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.396
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              504
_exptl_absorpt_coefficient_mu     0.689
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.8632
_exptl_absorpt_correction_T_max   0.9598
_exptl_absorpt_process_details    'SORTAV Blessing (1997)'
 
_exptl_special_details
;
 PLEASE NOTE cell_measurement_ fields are not relevant to area detector data,
 the entire data set is used to refine the cell, which is indexed from all
 observed reflections in a 10 degree phi range.
;
 
_diffrn_ambient_temperature       120(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'Nonius FR591 rotating anode'
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'Nonius KappaCCD Area Detector'
_diffrn_measurement_method        'φ and ω scans to fill Ewald Sphere'
_diffrn_detector_area_resol_mean  9.091
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             21670
_diffrn_reflns_av_R_equivalents   0.0639
_diffrn_reflns_av_sigmaI/netI     0.0573
_diffrn_reflns_limit_h_min        -13
_diffrn_reflns_limit_h_max        13
_diffrn_reflns_limit_k_min        -14
_diffrn_reflns_limit_k_max        13
_diffrn_reflns_limit_l_min        -14
_diffrn_reflns_limit_l_max        14
_diffrn_reflns_theta_min          3.00
_diffrn_reflns_theta_max          27.44
_reflns_number_total              5197
_reflns_number_gt                 4126
_reflns_threshold_expression      >2sigma(I)
 
_computing_data_collection
' DENZO (Otwinowski and Minor, 1997)'
_computing_cell_refinement        
' DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_data_reduction         
' DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1997a)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997b)' 
_computing_molecular_graphics     'PLATON (Spek, 1990)'
_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)+(0.0188P)²+1.0588P] 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          5197
_refine_ls_number_parameters      299
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0597
_refine_ls_R_factor_gt            0.0418
_refine_ls_wR_factor_ref          0.0914
_refine_ls_wR_factor_gt           0.0834
_refine_ls_goodness_of_fit_ref    1.032
_refine_ls_restrained_S_all       1.032
_refine_ls_shift/su_max           0.000
_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 0.3258(2) 0.3575(2) 0.4131(2) 0.0174(4) Uani 1 1 d . . .
C2 C 0.1984(2) 0.4077(2) 0.4791(2) 0.0203(5) Uani 1 1 d . . .
H2 H 0.1786 0.4719 0.5283 0.024 Uiso 1 1 calc R . .
C3 C 0.1065(2) 0.3455(2) 0.4587(2) 0.0234(5) Uani 1 1 d . . .
H3 H 0.0142 0.3613 0.4913 0.028 Uiso 1 1 calc R . .
C4 C 0.1757(2) 0.2557(2) 0.3812(2) 0.0223(5) Uani 1 1 d . . .
H4 H 0.1381 0.2008 0.3529 0.027 Uiso 1 1 calc R . .
C5 C 0.3117(2) 0.2625(2) 0.3534(2) 0.0198(4) Uani 1 1 d . . .
H5 H 0.3808 0.2125 0.3036 0.024 Uiso 1 1 calc R . .
C6 C 0.2408(3) 0.6067(2) 0.1659(2) 0.0337(6) Uani 1 1 d . . .
H6 H 0.3101 0.6426 0.1735 0.040 Uiso 1 1 calc R . .
C7 C 0.1065(3) 0.6404(2) 0.2204(2) 0.0315(6) Uani 1 1 d . . .
H7 H 0.0689 0.7036 0.2709 0.038 Uiso 1 1 calc R . .
C8 C 0.0380(3) 0.5642(3) 0.1872(3) 0.0383(7) Uani 1 1 d . . .
H8 H -0.0541 0.5663 0.2115 0.046 Uiso 1 1 calc R . .
C9 C 0.1296(3) 0.4842(3) 0.1113(3) 0.0447(7) Uani 1 1 d . . .
H9 H 0.1101 0.4229 0.0753 0.054 Uiso 1 1 calc R . .
C10 C 0.2543(3) 0.5104(3) 0.0981(2) 0.0406(7) Uani 1 1 d . . .
H10 H 0.3342 0.4701 0.0515 0.049 Uiso 1 1 calc R . .
C11 C 0.4499(2) 0.3984(2) 0.41373(19) 0.0172(4) Uani 1 1 d . . .
H11 H 0.4274 0.4945 0.4120 0.021 Uiso 1 1 calc R . .
C12 C 0.5596(2) 0.36754(19) 0.3020(2) 0.0162(4) Uani 1 1 d . . .
H12 H 0.5190 0.3671 0.2271 0.019 Uiso 1 1 calc R . .
C13 C 0.5876(2) 0.1980(2) 0.49540(19) 0.0177(4) Uani 1 1 d . . .
H13 H 0.5261 0.1391 0.5106 0.021 Uiso 1 1 calc R . .
C14 C 0.6425(2) 0.4692(2) 0.2630(2) 0.0181(4) Uani 1 1 d . . .
C15 C 0.6313(2) 0.6942(2) 0.1536(2) 0.0238(5) Uani 1 1 d . . .
H15A H 0.7272 0.6714 0.1195 0.029 Uiso 1 1 calc R . .
H15B H 0.6217 0.7273 0.2313 0.029 Uiso 1 1 calc R . .
C16 C 0.5533(2) 0.7976(2) 0.0538(2) 0.0305(6) Uani 1 1 d . . .
H16A H 0.5712 0.7674 -0.0257 0.046 Uiso 1 1 calc R . .
H16B H 0.5803 0.8802 0.0370 0.046 Uiso 1 1 calc R . .
H16C H 0.4577 0.8124 0.0853 0.046 Uiso 1 1 calc R . .
C17 C 0.68962(19) 0.14158(19) 0.28500(19) 0.0158(4) Uani 1 1 d . . .
C18 C 0.7304(2) 0.1807(2) 0.1532(2) 0.0204(5) Uani 1 1 d . . .
H18 H 0.7185 0.2721 0.1130 0.024 Uiso 1 1 calc R . .
C19 C 0.7879(2) 0.0882(2) 0.0808(2) 0.0249(5) Uani 1 1 d . . .
H19 H 0.8144 0.1166 -0.0087 0.030 Uiso 1 1 calc R . .
C20 C 0.8071(2) -0.0462(2) 0.1378(2) 0.0253(5) Uani 1 1 d . . .
H20 H 0.8473 -0.1096 0.0881 0.030 Uiso 1 1 calc R . .
C21 C 0.7670(2) -0.0859(2) 0.2680(2) 0.0230(5) Uani 1 1 d . . .
H21 H 0.7792 -0.1775 0.3074 0.028 Uiso 1 1 calc R . .
C22 C 0.7091(2) 0.0056(2) 0.3419(2) 0.0186(4) Uani 1 1 d . . .
H22 H 0.6826 -0.0236 0.4313 0.022 Uiso 1 1 calc R . .
C23 C 0.6977(2) 0.1337(2) 0.5800(2) 0.0180(4) Uani 1 1 d . . .
C24 C 0.8256(2) 0.1523(2) 0.5398(2) 0.0243(5) Uani 1 1 d . . .
H24 H 0.8455 0.2069 0.4576 0.029 Uiso 1 1 calc R . .
C25 C 0.9246(2) 0.0910(2) 0.6197(2) 0.0258(5) Uani 1 1 d . . .
H25 H 1.0125 0.1024 0.5912 0.031 Uiso 1 1 calc R . .
C26 C 0.8957(2) 0.0137(2) 0.7402(2) 0.0259(5) Uani 1 1 d . . .
H26 H 0.9634 -0.0276 0.7947 0.031 Uiso 1 1 calc R . .
C27 C 0.7678(2) -0.0037(2) 0.7816(2) 0.0264(5) Uani 1 1 d . . .
H27 H 0.7475 -0.0560 0.8650 0.032 Uiso 1 1 calc R . .
C28 C 0.6691(2) 0.0555(2) 0.7011(2) 0.0226(5) Uani 1 1 d . . .
H28 H 0.5818 0.0424 0.7291 0.027 Uiso 1 1 calc R . .
N1 N 0.63465(17) 0.23527(16) 0.35804(16) 0.0166(4) Uani 1 1 d . . .
O1 O 0.51564(14) 0.32080(14) 0.52532(13) 0.0192(3) Uani 1 1 d . . .
O2 O 0.74675(15) 0.45775(15) 0.29824(16) 0.0276(4) Uani 1 1 d . . .
O3 O 0.57711(14) 0.57861(14) 0.18468(14) 0.0200(3) Uani 1 1 d . . .
Fe1 Fe 0.18988(3) 0.44354(3) 0.28715(3) 0.01766(9) 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 C5 1.425(3) . ?
C1 C2 1.427(3) . ?
C1 C11 1.502(3) . ?
C1 Fe1 2.030(2) . ?
C2 C3 1.416(3) . ?
C2 Fe1 2.041(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.418(3) . ?
C3 Fe1 2.048(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.425(3) . ?
C4 Fe1 2.050(2) . ?
C4 H4 0.9500 . ?
C5 Fe1 2.040(2) . ?
C5 H5 0.9500 . ?
C6 C10 1.407(4) . ?
C6 C7 1.408(4) . ?
C6 Fe1 2.037(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.403(4) . ?
C7 Fe1 2.047(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.407(4) . ?
C8 Fe1 2.041(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.397(4) . ?
C9 Fe1 2.037(3) . ?
C9 H9 0.9500 . ?
C10 Fe1 2.036(2) . ?
C10 H10 0.9500 . ?
C11 O1 1.451(2) . ?
C11 C12 1.545(3) . ?
C11 H11 1.0000 . ?
C12 N1 1.454(2) . ?
C12 C14 1.524(3) . ?
C12 H12 1.0000 . ?
C13 O1 1.425(2) . ?
C13 N1 1.464(3) . ?
C13 C23 1.514(3) . ?
C13 H13 1.0000 . ?
C14 O2 1.199(2) . ?
C14 O3 1.348(2) . ?
C15 O3 1.459(2) . ?
C15 C16 1.505(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 N1 1.395(3) . ?
C17 C18 1.399(3) . ?
C17 C22 1.407(3) . ?
C18 C19 1.383(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.393(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.383(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.387(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C28 1.388(3) . ?
C23 C24 1.388(3) . ?
C24 C25 1.391(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.379(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.385(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.391(3) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
 
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
C5 C1 C2 107.53(18) . . ?
C5 C1 C11 128.41(19) . . ?
C2 C1 C11 124.03(19) . . ?
C5 C1 Fe1 69.89(12) . . ?
C2 C1 Fe1 69.89(12) . . ?
C11 C1 Fe1 126.96(14) . . ?
C3 C2 C1 108.21(19) . . ?
C3 C2 Fe1 70.00(12) . . ?
C1 C2 Fe1 69.09(12) . . ?
C3 C2 H2 125.9 . . ?
C1 C2 H2 125.9 . . ?
Fe1 C2 H2 126.6 . . ?
C2 C3 C4 108.30(19) . . ?
C2 C3 Fe1 69.48(12) . . ?
C4 C3 Fe1 69.81(12) . . ?
C2 C3 H3 125.8 . . ?
C4 C3 H3 125.8 . . ?
Fe1 C3 H3 126.4 . . ?
C3 C4 C5 107.84(19) . . ?
C3 C4 Fe1 69.68(12) . . ?
C5 C4 Fe1 69.26(12) . . ?
C3 C4 H4 126.1 . . ?
C5 C4 H4 126.1 . . ?
Fe1 C4 H4 126.6 . . ?
C1 C5 C4 108.10(19) . . ?
C1 C5 Fe1 69.14(11) . . ?
C4 C5 Fe1 69.95(12) . . ?
C1 C5 H5 125.9 . . ?
C4 C5 H5 125.9 . . ?
Fe1 C5 H5 126.5 . . ?
C10 C6 C7 107.8(2) . . ?
C10 C6 Fe1 69.73(14) . . ?
C7 C6 Fe1 70.18(13) . . ?
C10 C6 H6 126.1 . . ?
C7 C6 H6 126.1 . . ?
Fe1 C6 H6 125.6 . . ?
C8 C7 C6 107.9(2) . . ?
C8 C7 Fe1 69.71(14) . . ?
C6 C7 Fe1 69.48(13) . . ?
C8 C7 H7 126.0 . . ?
C6 C7 H7 126.0 . . ?
Fe1 C7 H7 126.3 . . ?
C7 C8 C9 108.0(2) . . ?
C7 C8 Fe1 70.13(13) . . ?
C9 C8 Fe1 69.67(14) . . ?
C7 C8 H8 126.0 . . ?
C9 C8 H8 126.0 . . ?
Fe1 C8 H8 125.8 . . ?
C10 C9 C8 108.2(2) . . ?
C10 C9 Fe1 69.89(15) . . ?
C8 C9 Fe1 69.98(15) . . ?
C10 C9 H9 125.9 . . ?
C8 C9 H9 125.9 . . ?
Fe1 C9 H9 125.8 . . ?
C9 C10 C6 108.1(2) . . ?
C9 C10 Fe1 69.98(15) . . ?
C6 C10 Fe1 69.85(14) . . ?
C9 C10 H10 125.9 . . ?
C6 C10 H10 125.9 . . ?
Fe1 C10 H10 125.8 . . ?
O1 C11 C1 111.01(16) . . ?
O1 C11 C12 102.04(15) . . ?
C1 C11 C12 113.03(17) . . ?
O1 C11 H11 110.2 . . ?
C1 C11 H11 110.2 . . ?
C12 C11 H11 110.2 . . ?
N1 C12 C14 113.18(16) . . ?
N1 C12 C11 102.22(16) . . ?
C14 C12 C11 109.78(16) . . ?
N1 C12 H12 110.5 . . ?
C14 C12 H12 110.5 . . ?
C11 C12 H12 110.5 . . ?
O1 C13 N1 103.55(15) . . ?
O1 C13 C23 108.69(16) . . ?
N1 C13 C23 114.49(17) . . ?
O1 C13 H13 110.0 . . ?
N1 C13 H13 110.0 . . ?
C23 C13 H13 110.0 . . ?
O2 C14 O3 124.52(19) . . ?
O2 C14 C12 126.67(19) . . ?
O3 C14 C12 108.77(16) . . ?
O3 C15 C16 107.01(18) . . ?
O3 C15 H15A 110.3 . . ?
C16 C15 H15A 110.3 . . ?
O3 C15 H15B 110.3 . . ?
C16 C15 H15B 110.3 . . ?
H15A C15 H15B 108.6 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N1 C17 C18 120.53(18) . . ?
N1 C17 C22 121.20(18) . . ?
C18 C17 C22 118.24(19) . . ?
C19 C18 C17 120.85(19) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C18 C19 C20 120.6(2) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C21 C20 C19 119.0(2) . . ?
C21 C20 H20 120.5 . . ?
C19 C20 H20 120.5 . . ?
C20 C21 C22 121.1(2) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
C21 C22 C17 120.2(2) . . ?
C21 C22 H22 119.9 . . ?
C17 C22 H22 119.9 . . ?
C28 C23 C24 119.49(19) . . ?
C28 C23 C13 118.90(19) . . ?
C24 C23 C13 121.60(19) . . ?
C23 C24 C25 120.1(2) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C26 C25 C24 120.3(2) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C25 C26 C27 120.0(2) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 C28 119.9(2) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C23 C28 C27 120.3(2) . . ?
C23 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C17 N1 C12 121.34(16) . . ?
C17 N1 C13 121.96(16) . . ?
C12 N1 C13 109.96(16) . . ?
C13 O1 C11 105.76(15) . . ?
C14 O3 C15 116.42(16) . . ?
C1 Fe1 C10 119.24(10) . . ?
C1 Fe1 C9 152.61(11) . . ?
C10 Fe1 C9 40.13(12) . . ?
C1 Fe1 C6 108.64(9) . . ?
C10 Fe1 C6 40.42(11) . . ?
C9 Fe1 C6 67.74(11) . . ?
C1 Fe1 C5 40.97(8) . . ?
C10 Fe1 C5 108.49(10) . . ?
C9 Fe1 C5 118.55(10) . . ?
C6 Fe1 C5 128.46(9) . . ?
C1 Fe1 C2 41.02(8) . . ?
C10 Fe1 C2 153.48(11) . . ?
C9 Fe1 C2 165.03(11) . . ?
C6 Fe1 C2 119.49(10) . . ?
C5 Fe1 C2 68.60(9) . . ?
C1 Fe1 C8 165.74(11) . . ?
C10 Fe1 C8 67.68(11) . . ?
C9 Fe1 C8 40.35(12) . . ?
C6 Fe1 C8 67.75(10) . . ?
C5 Fe1 C8 152.00(10) . . ?
C2 Fe1 C8 127.52(10) . . ?
C1 Fe1 C7 128.30(10) . . ?
C10 Fe1 C7 67.73(10) . . ?
C9 Fe1 C7 67.64(11) . . ?
C6 Fe1 C7 40.33(10) . . ?
C5 Fe1 C7 166.42(9) . . ?
C2 Fe1 C7 108.57(9) . . ?
C8 Fe1 C7 40.16(10) . . ?
C1 Fe1 C3 68.75(8) . . ?
C10 Fe1 C3 165.01(11) . . ?
C9 Fe1 C3 127.29(11) . . ?
C6 Fe1 C3 152.74(11) . . ?
C5 Fe1 C3 68.42(9) . . ?
C2 Fe1 C3 40.52(9) . . ?
C8 Fe1 C3 107.72(10) . . ?
C7 Fe1 C3 118.69(10) . . ?
C1 Fe1 C4 68.87(8) . . ?
C10 Fe1 C4 127.72(11) . . ?
C9 Fe1 C4 107.71(10) . . ?
C6 Fe1 C4 165.98(10) . . ?
C5 Fe1 C4 40.79(8) . . ?
C2 Fe1 C4 68.34(9) . . ?
C8 Fe1 C4 118.06(10) . . ?
C7 Fe1 C4 151.83(10) . . ?
C3 Fe1 C4 40.51(9) . . ?
 
_diffrn_measured_fraction_theta_max    0.994
_diffrn_reflns_theta_full              27.44
_diffrn_measured_fraction_theta_full   0.994
_refine_diff_density_max    0.283
_refine_diff_density_min   -0.532
_refine_diff_density_rms    0.067
