 
data_s92
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          'C19 H15 Fe N O'
_chemical_formula_sum
 'C19 H15 Fe N O'
_chemical_formula_weight          329.17
 
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'
 'N'  'N'   0.0061   0.0033
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Fe'  'Fe'   0.3010   0.8450
 '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)/c
_Symmetry_space_group_name_hall   '-P 2ybc'
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y-1/2, z-1/2'
 
_cell_length_a                    12.608(5)
_cell_length_b                    12.1123(12)
_cell_length_c                    19.7719(18)
_cell_angle_alpha                 90.00
_cell_angle_beta                  95.771(12)
_cell_angle_gamma                 90.00
_cell_volume                      3004.0(12)
_cell_formula_units_Z             8
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min       ?
_cell_measurement_theta_max       ?
 
_exptl_crystal_description        unk
_exptl_crystal_colour             unk
_exptl_crystal_size_max           0.21
_exptl_crystal_size_mid           0.14
_exptl_crystal_size_min           0.14
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.456
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              1360
_exptl_absorpt_coefficient_mu     1.04
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.8213
_exptl_absorpt_correction_T_max   0.8755
_exptl_absorpt_process_details    'SORTAV (R.H. Blessing, 1995, 1997)'
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.71069
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source         'rotating anode generator'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Delft instruments FAST area detector'
_diffrn_measurement_method
 'Intensity measurements as described by Darr, Drake, Hursthouse & Malik (1993)'
_diffrn_standards_number         'None'
_diffrn_standards_interval_count 'N/A'
_diffrn_standards_interval_time  'N/A'
_diffrn_standards_decay_%        'N/A'
_diffrn_reflns_number             11581
_diffrn_reflns_av_R_equivalents   0.1095
_diffrn_reflns_av_sigmaI/netI     0.2889
_diffrn_reflns_limit_h_min        -14
_diffrn_reflns_limit_h_max        14
_diffrn_reflns_limit_k_min        -14
_diffrn_reflns_limit_k_max        10
_diffrn_reflns_limit_l_min        -22
_diffrn_reflns_limit_l_max        22
_diffrn_reflns_theta_min          1.97
_diffrn_reflns_theta_max          25.09
_reflns_number_total              4580
_reflns_number_gt                 2121
_reflns_threshold_expression      >2σ(I)
 
_computing_data_collection        'MADNES (Pflugrath & Messerschmidt, 1989)'
_computing_cell_refinement        REFINE
_computing_data_reduction         'ABSURD (Karaulov, 1992)'
_computing_structure_solution     'SIR92 (Altomare, Cascarano, Giacovazzo & Guaglitardi, 1993)'
_computing_structure_refinement   'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material   SHELXL97
 
_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 > 2σ(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)+(0.0086P)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     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          4580
_refine_ls_number_parameters      397
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.1104
_refine_ls_R_factor_gt            0.0477
_refine_ls_wR_factor_ref          0.0923
_refine_ls_wR_factor_gt           0.0852
_refine_ls_goodness_of_fit_ref    0.694
_refine_ls_restrained_S_all       0.694
_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
Fe1 Fe 0.24171(6) 0.14214(5) 0.16918(3) 0.0499(2) Uani 1 1 d . . .
Fe2 Fe 0.73753(6) 0.16504(5) 0.52381(3) 0.0473(2) Uani 1 1 d . . .
N1 N 0.1050(3) -0.1330(3) 0.20008(16) 0.0434(10) Uani 1 1 d . . .
N2 N 0.5603(3) 0.2466(3) 0.36007(17) 0.0418(10) Uani 1 1 d . . .
O1 O 0.1830(3) -0.3327(3) 0.22729(16) 0.0714(10) Uani 1 1 d . . .
H1O H 0.2020 -0.2709 0.2403 0.107 Uiso 1 1 calc R . .
O2 O 0.6050(3) 0.2950(3) 0.23522(15) 0.0671(11) Uani 1 1 d . . .
H2O H 0.6292 0.2501 0.2638 0.101 Uiso 1 1 calc R . .
C1 C 0.3809(5) 0.1582(8) 0.1269(3) 0.090(2) Uani 1 1 d . . .
H1 H 0.4480 0.1626 0.1510 0.108 Uiso 1 1 calc R . .
C2 C 0.3283(7) 0.0611(5) 0.1031(3) 0.084(2) Uani 1 1 d . . .
H2 H 0.3555 -0.0102 0.1076 0.101 Uiso 1 1 calc R . .
C3 C 0.2277(5) 0.0904(6) 0.0712(2) 0.0662(17) Uani 1 1 d . . .
H3 H 0.1763 0.0416 0.0519 0.079 Uiso 1 1 calc R . .
C4 C 0.2177(6) 0.2041(6) 0.0734(3) 0.0712(18) Uani 1 1 d . . .
H4 H 0.1590 0.2451 0.0557 0.085 Uiso 1 1 calc R . .
C5 C 0.3138(7) 0.2467(5) 0.1077(3) 0.082(2) Uani 1 1 d . . .
H5 H 0.3292 0.3209 0.1159 0.098 Uiso 1 1 calc R . .
C6 C 0.2351(5) 0.0471(4) 0.2538(2) 0.0584(16) Uani 1 1 d . . .
H6 H 0.2705 -0.0193 0.2634 0.070 Uiso 1 1 calc R . .
C7 C 0.2736(5) 0.1527(5) 0.2716(2) 0.0672(16) Uani 1 1 d . . .
H7 H 0.3397 0.1687 0.2947 0.081 Uiso 1 1 calc R . .
C8 C 0.1955(6) 0.2302(5) 0.2485(3) 0.077(2) Uani 1 1 d . . .
H8 H 0.2005 0.3063 0.2544 0.093 Uiso 1 1 calc R . .
C9 C 0.1077(5) 0.1727(5) 0.2148(2) 0.0657(16) Uani 1 1 d . . .
H9 H 0.0454 0.2041 0.1940 0.079 Uiso 1 1 calc R . .
C10 C 0.1319(5) 0.0598(4) 0.2184(2) 0.0488(14) Uani 1 1 d . . .
C11 C 0.0682(4) -0.0319(4) 0.1873(2) 0.0463(13) Uani 1 1 d . . .
C12 C -0.0258(5) -0.0134(5) 0.1438(2) 0.0661(17) Uani 1 1 d . . .
H12 H -0.0508 0.0582 0.1361 0.079 Uiso 1 1 calc R . .
C13 C -0.0797(4) -0.0997(5) 0.1132(3) 0.0645(16) Uani 1 1 d . . .
H13 H -0.1413 -0.0868 0.0843 0.077 Uiso 1 1 calc R . .
C14 C -0.0434(5) -0.2089(5) 0.1246(2) 0.0531(14) Uani 1 1 d . . .
C15 C -0.0916(5) -0.3036(5) 0.0951(2) 0.0648(16) Uani 1 1 d . . .
H15 H -0.1537 -0.2980 0.0657 0.078 Uiso 1 1 calc R . .
C16 C -0.0457(5) -0.4066(5) 0.1102(3) 0.079(2) Uani 1 1 d . . .
H16 H -0.0779 -0.4690 0.0899 0.094 Uiso 1 1 calc R . .
C17 C 0.0469(5) -0.4195(4) 0.1548(2) 0.0621(16) Uani 1 1 d . . .
H17 H 0.0761 -0.4887 0.1649 0.074 Uiso 1 1 calc R . .
C18 C 0.0926(4) -0.3247(5) 0.1829(2) 0.0501(13) Uani 1 1 d . . .
C19 C 0.0522(4) -0.2185(4) 0.1692(2) 0.0441(13) Uani 1 1 d . . .
C20 C 0.7476(5) 0.3321(4) 0.5371(3) 0.0646(16) Uani 1 1 d . . .
H20 H 0.6985 0.3841 0.5188 0.077 Uiso 1 1 calc R . .
C21 C 0.8381(6) 0.2912(5) 0.5079(3) 0.0783(19) Uani 1 1 d . . .
H21 H 0.8589 0.3127 0.4661 0.094 Uiso 1 1 calc R . .
C22 C 0.8894(5) 0.2164(5) 0.5499(3) 0.0821(19) Uani 1 1 d . . .
H22 H 0.9507 0.1781 0.5416 0.099 Uiso 1 1 calc R . .
C23 C 0.8356(5) 0.2057(5) 0.6077(3) 0.0738(17) Uani 1 1 d . . .
H23 H 0.8547 0.1596 0.6446 0.089 Uiso 1 1 calc R . .
C24 C 0.7481(5) 0.2766(5) 0.6004(3) 0.0711(18) Uani 1 1 d . . .
H24 H 0.6984 0.2859 0.6317 0.085 Uiso 1 1 calc R . .
C25 C 0.6975(5) 0.0860(4) 0.4338(2) 0.0594(15) Uani 1 1 d . . .
H25 H 0.7242 0.0999 0.3925 0.071 Uiso 1 1 calc R . .
C26 C 0.7404(5) 0.0122(4) 0.4840(3) 0.0756(19) Uani 1 1 d . . .
H26 H 0.8012 -0.0304 0.4815 0.091 Uiso 1 1 calc R . .
C27 C 0.6774(6) 0.0127(5) 0.5381(3) 0.082(2) Uani 1 1 d . . .
H27 H 0.6881 -0.0304 0.5771 0.099 Uiso 1 1 calc R . .
C28 C 0.5962(5) 0.0886(5) 0.5235(2) 0.0684(17) Uani 1 1 d . . .
H28 H 0.5442 0.1060 0.5520 0.082 Uiso 1 1 calc R . .
C29 C 0.6045(4) 0.1364(4) 0.4578(2) 0.0549(14) Uani 1 1 d . . .
C30 C 0.5405(4) 0.2216(4) 0.4223(2) 0.0452(13) Uani 1 1 d . . .
C31 C 0.4599(5) 0.2783(5) 0.4541(3) 0.0678(17) Uani 1 1 d . . .
H31 H 0.4476 0.2600 0.4983 0.081 Uiso 1 1 calc R . .
C32 C 0.4016(4) 0.3580(5) 0.4211(3) 0.0664(16) Uani 1 1 d . . .
H32 H 0.3483 0.3930 0.4423 0.080 Uiso 1 1 calc R . .
C33 C 0.4205(4) 0.3898(4) 0.3539(3) 0.0525(14) Uani 1 1 d . . .
C34 C 0.3660(4) 0.4722(4) 0.3126(3) 0.0618(15) Uani 1 1 d . . .
H34 H 0.3105 0.5113 0.3290 0.074 Uiso 1 1 calc R . .
C35 C 0.3937(5) 0.4939(4) 0.2504(3) 0.0651(16) Uani 1 1 d . . .
H35 H 0.3580 0.5493 0.2247 0.078 Uiso 1 1 calc R . .
C36 C 0.4742(5) 0.4361(4) 0.2234(3) 0.0661(16) Uani 1 1 d . . .
H36 H 0.4914 0.4528 0.1799 0.079 Uiso 1 1 calc R . .
C37 C 0.5289(4) 0.3544(4) 0.2603(2) 0.0476(13) Uani 1 1 d . . .
C38 C 0.5027(4) 0.3288(4) 0.3265(2) 0.0434(12) Uani 1 1 d . . .
 
 
_geom_special_details
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 C3 2.026(5) . ?
Fe1 C1 2.027(6) . ?
Fe1 C9 2.028(5) . ?
Fe1 C7 2.029(5) . ?
Fe1 C4 2.031(5) . ?
Fe1 C8 2.031(5) . ?
Fe1 C10 2.032(5) . ?
Fe1 C5 2.032(5) . ?
Fe1 C2 2.037(5) . ?
Fe1 C6 2.040(4) . ?
Fe2 C28 2.007(6) . ?
Fe2 C26 2.014(5) . ?
Fe2 C27 2.025(5) . ?
Fe2 C24 2.024(5) . ?
Fe2 C23 2.028(5) . ?
Fe2 C22 2.030(6) . ?
Fe2 C21 2.030(5) . ?
Fe2 C25 2.039(5) . ?
Fe2 C20 2.043(5) . ?
Fe2 C29 2.048(5) . ?
N1 C11 1.324(5) . ?
N1 C19 1.345(6) . ?
N2 C30 1.315(5) . ?
N2 C38 1.364(5) . ?
O1 C18 1.371(5) . ?
O1 H1O 0.8200 . ?
O2 C37 1.334(5) . ?
O2 H2O 0.8200 . ?
C1 C5 1.394(8) . ?
C1 C2 1.408(8) . ?
C1 H1 0.9300 . ?
C2 C3 1.404(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.384(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.424(8) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.400(6) . ?
C6 C10 1.422(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.404(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.417(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.402(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.468(6) . ?
C11 C12 1.411(7) . ?
C12 C13 1.356(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.410(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.398(7) . ?
C14 C19 1.424(6) . ?
C15 C16 1.394(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.399(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.377(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.399(6) . ?
C20 C21 1.419(7) . ?
C20 C24 1.420(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.350(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.393(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.395(7) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.402(6) . ?
C25 C29 1.442(6) . ?
C25 H25 0.9300 . ?
C26 C27 1.394(7) . ?
C26 H26 0.9300 . ?
C27 C28 1.385(7) . ?
C27 H27 0.9300 . ?
C28 C29 1.437(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.448(6) . ?
C30 C31 1.424(6) . ?
C31 C32 1.342(6) . ?
C31 H31 0.9300 . ?
C32 C33 1.426(6) . ?
C32 H32 0.9300 . ?
C33 C34 1.421(6) . ?
C33 C38 1.424(6) . ?
C34 C35 1.339(6) . ?
C34 H34 0.9300 . ?
C35 C36 1.383(7) . ?
C35 H35 0.9300 . ?
C36 C37 1.373(6) . ?
C36 H36 0.9300 . ?
C37 C38 1.417(6) . ?
 
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
C3 Fe1 C1 68.4(2) . . ?
C3 Fe1 C9 119.0(3) . . ?
C1 Fe1 C9 163.8(3) . . ?
C3 Fe1 C7 164.4(3) . . ?
C1 Fe1 C7 108.2(2) . . ?
C9 Fe1 C7 68.6(2) . . ?
C3 Fe1 C4 39.89(19) . . ?
C1 Fe1 C4 68.5(2) . . ?
C9 Fe1 C4 107.1(2) . . ?
C7 Fe1 C4 154.6(3) . . ?
C3 Fe1 C8 153.7(3) . . ?
C1 Fe1 C8 126.6(3) . . ?
C9 Fe1 C8 40.9(2) . . ?
C7 Fe1 C8 40.5(2) . . ?
C4 Fe1 C8 119.9(3) . . ?
C3 Fe1 C10 107.9(2) . . ?
C1 Fe1 C10 154.7(3) . . ?
C9 Fe1 C10 40.41(19) . . ?
C7 Fe1 C10 68.2(2) . . ?
C4 Fe1 C10 125.7(3) . . ?
C8 Fe1 C10 68.0(2) . . ?
C3 Fe1 C5 67.8(2) . . ?
C1 Fe1 C5 40.2(2) . . ?
C9 Fe1 C5 126.5(3) . . ?
C7 Fe1 C5 120.1(3) . . ?
C4 Fe1 C5 41.0(2) . . ?
C8 Fe1 C5 108.4(2) . . ?
C10 Fe1 C5 163.7(3) . . ?
C3 Fe1 C2 40.4(2) . . ?
C1 Fe1 C2 40.5(2) . . ?
C9 Fe1 C2 153.8(3) . . ?
C7 Fe1 C2 127.2(3) . . ?
C4 Fe1 C2 67.6(2) . . ?
C8 Fe1 C2 164.3(4) . . ?
C10 Fe1 C2 120.3(3) . . ?
C5 Fe1 C2 67.4(2) . . ?
C3 Fe1 C6 127.0(2) . . ?
C1 Fe1 C6 120.1(3) . . ?
C9 Fe1 C6 68.5(2) . . ?
C7 Fe1 C6 40.27(18) . . ?
C4 Fe1 C6 163.5(3) . . ?
C8 Fe1 C6 67.9(2) . . ?
C10 Fe1 C6 40.88(18) . . ?
C5 Fe1 C6 154.2(3) . . ?
C2 Fe1 C6 108.8(2) . . ?
C28 Fe2 C26 68.0(3) . . ?
C28 Fe2 C27 40.2(2) . . ?
C26 Fe2 C27 40.4(2) . . ?
C28 Fe2 C24 107.5(2) . . ?
C26 Fe2 C24 154.7(2) . . ?
C27 Fe2 C24 120.1(2) . . ?
C28 Fe2 C23 125.6(2) . . ?
C26 Fe2 C23 120.7(2) . . ?
C27 Fe2 C23 108.3(2) . . ?
C24 Fe2 C23 40.3(2) . . ?
C28 Fe2 C22 163.0(3) . . ?
C26 Fe2 C22 109.1(3) . . ?
C27 Fe2 C22 126.9(3) . . ?
C24 Fe2 C22 67.4(2) . . ?
C23 Fe2 C22 40.1(2) . . ?
C28 Fe2 C21 156.1(3) . . ?
C26 Fe2 C21 126.6(3) . . ?
C27 Fe2 C21 162.9(3) . . ?
C24 Fe2 C21 67.6(2) . . ?
C23 Fe2 C21 66.7(2) . . ?
C22 Fe2 C21 38.8(2) . . ?
C28 Fe2 C25 68.9(2) . . ?
C26 Fe2 C25 40.48(17) . . ?
C27 Fe2 C25 68.3(2) . . ?
C24 Fe2 C25 163.4(3) . . ?
C23 Fe2 C25 154.9(3) . . ?
C22 Fe2 C25 120.7(2) . . ?
C21 Fe2 C25 108.8(2) . . ?
C28 Fe2 C20 120.0(3) . . ?
C26 Fe2 C20 163.3(2) . . ?
C27 Fe2 C20 154.7(3) . . ?
C24 Fe2 C20 40.88(17) . . ?
C23 Fe2 C20 68.2(2) . . ?
C22 Fe2 C20 67.6(2) . . ?
C21 Fe2 C20 40.8(2) . . ?
C25 Fe2 C20 125.8(2) . . ?
C28 Fe2 C29 41.48(17) . . ?
C26 Fe2 C29 68.9(2) . . ?
C27 Fe2 C29 68.9(2) . . ?
C24 Fe2 C29 125.3(3) . . ?
C23 Fe2 C29 162.8(2) . . ?
C22 Fe2 C29 154.8(2) . . ?
C21 Fe2 C29 120.9(2) . . ?
C25 Fe2 C29 41.33(18) . . ?
C20 Fe2 C29 106.6(2) . . ?
C11 N1 C19 118.6(4) . . ?
C30 N2 C38 118.8(4) . . ?
C18 O1 H1O 109.5 . . ?
C37 O2 H2O 109.5 . . ?
C5 C1 C2 107.4(6) . . ?
C5 C1 Fe1 70.1(3) . . ?
C2 C1 Fe1 70.1(4) . . ?
C5 C1 H1 126.3 . . ?
C2 C1 H1 126.3 . . ?
Fe1 C1 H1 125.1 . . ?
C3 C2 C1 108.2(6) . . ?
C3 C2 Fe1 69.4(3) . . ?
C1 C2 Fe1 69.3(3) . . ?
C3 C2 H2 125.9 . . ?
C1 C2 H2 125.9 . . ?
Fe1 C2 H2 127.0 . . ?
C4 C3 C2 108.6(6) . . ?
C4 C3 Fe1 70.2(3) . . ?
C2 C3 Fe1 70.2(3) . . ?
C4 C3 H3 125.7 . . ?
C2 C3 H3 125.7 . . ?
Fe1 C3 H3 125.4 . . ?
C3 C4 C5 107.5(6) . . ?
C3 C4 Fe1 69.9(3) . . ?
C5 C4 Fe1 69.5(3) . . ?
C3 C4 H4 126.3 . . ?
C5 C4 H4 126.3 . . ?
Fe1 C4 H4 125.9 . . ?
C1 C5 C4 108.3(6) . . ?
C1 C5 Fe1 69.7(3) . . ?
C4 C5 Fe1 69.4(3) . . ?
C1 C5 H5 125.8 . . ?
C4 C5 H5 125.8 . . ?
Fe1 C5 H5 126.6 . . ?
C7 C6 C10 107.6(5) . . ?
C7 C6 Fe1 69.4(3) . . ?
C10 C6 Fe1 69.3(3) . . ?
C7 C6 H6 126.2 . . ?
C10 C6 H6 126.2 . . ?
Fe1 C6 H6 126.6 . . ?
C6 C7 C8 108.3(5) . . ?
C6 C7 Fe1 70.3(3) . . ?
C8 C7 Fe1 69.8(3) . . ?
C6 C7 H7 125.8 . . ?
C8 C7 H7 125.8 . . ?
Fe1 C7 H7 125.6 . . ?
C7 C8 C9 108.3(5) . . ?
C7 C8 Fe1 69.7(3) . . ?
C9 C8 Fe1 69.5(3) . . ?
C7 C8 H8 125.9 . . ?
C9 C8 H8 125.9 . . ?
Fe1 C8 H8 126.6 . . ?
C10 C9 C8 107.4(6) . . ?
C10 C9 Fe1 70.0(3) . . ?
C8 C9 Fe1 69.7(3) . . ?
C10 C9 H9 126.3 . . ?
C8 C9 H9 126.3 . . ?
Fe1 C9 H9 125.7 . . ?
C9 C10 C6 108.3(5) . . ?
C9 C10 C11 127.5(6) . . ?
C6 C10 C11 124.0(5) . . ?
C9 C10 Fe1 69.6(3) . . ?
C6 C10 Fe1 69.8(3) . . ?
C11 C10 Fe1 122.7(3) . . ?
N1 C11 C12 121.3(5) . . ?
N1 C11 C10 116.9(5) . . ?
C12 C11 C10 121.7(5) . . ?
C13 C12 C11 120.2(5) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C14 120.8(5) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C15 C14 C13 125.6(6) . . ?
C15 C14 C19 119.7(6) . . ?
C13 C14 C19 114.7(5) . . ?
C16 C15 C14 119.4(6) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C15 C16 C17 122.5(5) . . ?
C15 C16 H16 118.8 . . ?
C17 C16 H16 118.8 . . ?
C18 C17 C16 116.7(5) . . ?
C18 C17 H17 121.6 . . ?
C16 C17 H17 121.6 . . ?
O1 C18 C17 119.1(5) . . ?
O1 C18 C19 116.9(5) . . ?
C17 C18 C19 123.9(5) . . ?
N1 C19 C18 117.8(5) . . ?
N1 C19 C14 124.5(5) . . ?
C18 C19 C14 117.7(5) . . ?
C21 C20 C24 105.1(5) . . ?
C21 C20 Fe2 69.1(3) . . ?
C24 C20 Fe2 68.8(3) . . ?
C21 C20 H20 127.4 . . ?
C24 C20 H20 127.4 . . ?
Fe2 C20 H20 126.1 . . ?
C22 C21 C20 109.9(5) . . ?
C22 C21 Fe2 70.6(4) . . ?
C20 C21 Fe2 70.1(3) . . ?
C22 C21 H21 125.1 . . ?
C20 C21 H21 125.1 . . ?
Fe2 C21 H21 125.8 . . ?
C21 C22 C23 108.9(6) . . ?
C21 C22 Fe2 70.6(4) . . ?
C23 C22 Fe2 69.9(3) . . ?
C21 C22 H22 125.5 . . ?
C23 C22 H22 125.5 . . ?
Fe2 C22 H22 125.6 . . ?
C22 C23 C24 107.7(5) . . ?
C22 C23 Fe2 70.0(3) . . ?
C24 C23 Fe2 69.7(3) . . ?
C22 C23 H23 126.2 . . ?
C24 C23 H23 126.2 . . ?
Fe2 C23 H23 125.7 . . ?
C23 C24 C20 108.4(5) . . ?
C23 C24 Fe2 70.0(3) . . ?
C20 C24 Fe2 70.3(3) . . ?
C23 C24 H24 125.8 . . ?
C20 C24 H24 125.8 . . ?
Fe2 C24 H24 125.5 . . ?
C26 C25 C29 107.8(5) . . ?
C26 C25 Fe2 68.8(3) . . ?
C29 C25 Fe2 69.7(3) . . ?
C26 C25 H25 126.1 . . ?
C29 C25 H25 126.1 . . ?
Fe2 C25 H25 127.0 . . ?
C27 C26 C25 109.3(6) . . ?
C27 C26 Fe2 70.2(3) . . ?
C25 C26 Fe2 70.7(3) . . ?
C27 C26 H26 125.3 . . ?
C25 C26 H26 125.3 . . ?
Fe2 C26 H26 125.3 . . ?
C28 C27 C26 108.1(5) . . ?
C28 C27 Fe2 69.2(3) . . ?
C26 C27 Fe2 69.4(3) . . ?
C28 C27 H27 126.0 . . ?
C26 C27 H27 126.0 . . ?
Fe2 C27 H27 127.0 . . ?
C27 C28 C29 109.6(5) . . ?
C27 C28 Fe2 70.6(4) . . ?
C29 C28 Fe2 70.8(3) . . ?
C27 C28 H28 125.2 . . ?
C29 C28 H28 125.2 . . ?
Fe2 C28 H28 125.0 . . ?
C28 C29 C25 105.2(5) . . ?
C28 C29 C30 129.6(5) . . ?
C25 C29 C30 125.1(4) . . ?
C28 C29 Fe2 67.7(3) . . ?
C25 C29 Fe2 69.0(3) . . ?
C30 C29 Fe2 124.7(3) . . ?
N2 C30 C31 120.9(5) . . ?
N2 C30 C29 117.9(4) . . ?
C31 C30 C29 121.2(5) . . ?
C32 C31 C30 120.8(5) . . ?
C32 C31 H31 119.6 . . ?
C30 C31 H31 119.6 . . ?
C31 C32 C33 120.9(5) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C34 C33 C38 118.4(5) . . ?
C34 C33 C32 127.4(5) . . ?
C38 C33 C32 114.2(5) . . ?
C35 C34 C33 120.6(5) . . ?
C35 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C34 C35 C36 121.7(5) . . ?
C34 C35 H35 119.2 . . ?
C36 C35 H35 119.2 . . ?
C37 C36 C35 120.6(5) . . ?
C37 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
O2 C37 C36 122.2(4) . . ?
O2 C37 C38 117.9(5) . . ?
C36 C37 C38 119.8(5) . . ?
N2 C38 C37 116.6(4) . . ?
N2 C38 C33 124.5(4) . . ?
C37 C38 C33 118.9(5) . . ?
 
_diffrn_measured_fraction_theta_max    0.856
_diffrn_reflns_theta_full              25.09
_diffrn_measured_fraction_theta_full   0.856
_refine_diff_density_max    0.687
_refine_diff_density_min   -0.276
_refine_diff_density_rms    0.075
