 
data_s92
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C23 H19 Fe N3 O2'
_chemical_formula_weight          425.26
 
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                    11.5628(5)
_cell_length_b                    12.1797(5)
_cell_length_c                    14.6529(8)
_cell_angle_alpha                 80.292(2)
_cell_angle_beta                  72.282(2)
_cell_angle_gamma                 81.472(2)
_cell_volume                      1927.19(16)
_cell_formula_units_Z             4
_cell_measurement_temperature     150(2)
_cell_measurement_reflns_used     9932
_cell_measurement_theta_min       1.00
_cell_measurement_theta_max       27.48
 
_exptl_crystal_description        Block
_exptl_crystal_colour             Orange
_exptl_crystal_size_max           0.07
_exptl_crystal_size_mid           0.05
_exptl_crystal_size_min           0.05
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.466
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              880
_exptl_absorpt_coefficient_mu     0.807
_exptl_absorpt_correction_type    Empirical
_exptl_absorpt_correction_T_min   0.9456
_exptl_absorpt_correction_T_max   0.9607
_exptl_absorpt_process_details    'SORTAV (R.H> Blessing, 1995, 1997)'
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       150(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'Enraf Nonius FR591 rotating anode'
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'Enraf Nonius KappaCCD area detector'
_diffrn_measurement_method        'ω and φ scans to fill Ewald sphere'
_diffrn_detector_area_resol_mean  '9.091 pixels/mm'
_diffrn_standards_number          'n/a'
_diffrn_standards_interval_count  'n/a'
_diffrn_standards_interval_time   'n/a'
_diffrn_standards_decay_%         'n/a'
_diffrn_reflns_number             20243
_diffrn_reflns_av_R_equivalents   0.1642
_diffrn_reflns_av_sigmaI/netI     0.1848
_diffrn_reflns_limit_h_min        -13
_diffrn_reflns_limit_h_max        13
_diffrn_reflns_limit_k_min        -14
_diffrn_reflns_limit_k_max        14
_diffrn_reflns_limit_l_min        -17
_diffrn_reflns_limit_l_max        17
_diffrn_reflns_theta_min          2.94
_diffrn_reflns_theta_max          25.03
_reflns_number_total              6791
_reflns_number_gt                 2824
_reflns_threshold_expression      >2σ(I)
 
_computing_data_collection        
;
'DENZO (Otwinowski and Minor, 1997) & COLLECT (Hooft, 1998) '
;
_computing_cell_refinement        'DENZO and COLLECT'
_computing_data_reduction         'DENZO and COLLECT'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 2008)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 2008)' 
_computing_molecular_graphics     ?
_computing_publication_material   SHELXL-97
 
_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)+(0.0440P)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        0
_refine_ls_number_reflns          6791
_refine_ls_number_parameters      523
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.1844
_refine_ls_R_factor_gt            0.0664
_refine_ls_wR_factor_ref          0.1567
_refine_ls_wR_factor_gt           0.1176
_refine_ls_goodness_of_fit_ref    0.907
_refine_ls_restrained_S_all       0.907
_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
Fe2 Fe 0.74868(8) 0.04124(7) 0.48652(6) 0.0542(3) Uani 1 1 d . . .
N5 N 0.8873(4) 0.5034(4) 0.3839(3) 0.0528(13) Uani 1 1 d . . .
N4 N 0.7853(4) 0.3519(4) 0.4613(3) 0.0574(13) Uani 1 1 d . . .
H4 H 0.8590 0.3180 0.4572 0.069 Uiso 1 1 calc R . .
O3 O 0.5853(4) 0.3291(3) 0.5287(3) 0.0734(13) Uani 1 1 d . . .
O4 O 1.0078(4) 0.7549(4) 0.1633(3) 0.0731(13) Uani 1 1 d . . .
N6 N 1.0132(4) 0.6352(4) 0.3027(3) 0.0602(14) Uani 1 1 d . . .
H6 H 1.0589 0.6119 0.3418 0.072 Uiso 1 1 calc R . .
C35 C 0.6914(6) 0.2911(5) 0.5135(4) 0.0531(16) Uani 1 1 d . . .
C36 C 0.7798(6) 0.4616(5) 0.4130(4) 0.0519(15) Uani 1 1 d . . .
C34 C 0.8446(6) 0.1154(5) 0.5497(4) 0.0552(16) Uani 1 1 d . . .
H34 H 0.9211 0.1438 0.5186 0.066 Uiso 1 1 calc R . .
C37 C 0.6759(5) 0.5203(5) 0.3965(4) 0.0544(16) Uani 1 1 d . . .
H37 H 0.6003 0.4889 0.4194 0.065 Uiso 1 1 calc R . .
C40 C 0.8922(6) 0.6055(6) 0.3334(4) 0.0545(16) Uani 1 1 d . . .
C33 C 0.7258(6) 0.1760(5) 0.5558(4) 0.0518(16) Uani 1 1 d . . .
C39 C 0.7946(6) 0.6699(5) 0.3128(4) 0.0568(16) Uani 1 1 d . . .
H39 H 0.8024 0.7424 0.2769 0.068 Uiso 1 1 calc R . .
C42 C 1.2016(6) 0.6840(5) 0.1903(5) 0.0626(18) Uani 1 1 d . . .
C24 C 0.7413(7) 0.0975(6) 0.3497(4) 0.0654(18) Uani 1 1 d . . .
H24 H 0.7328 0.1738 0.3226 0.079 Uiso 1 1 calc R . .
C38 C 0.6843(5) 0.6262(5) 0.3457(4) 0.0607(17) Uani 1 1 d . . .
H38 H 0.6136 0.6690 0.3335 0.073 Uiso 1 1 calc R . .
C26 C 0.8226(7) -0.0731(6) 0.3948(5) 0.075(2) Uani 1 1 d . . .
H26 H 0.8796 -0.1352 0.4047 0.090 Uiso 1 1 calc R . .
C32 C 0.6377(6) 0.1015(6) 0.6073(4) 0.0591(17) Uani 1 1 d . . .
H32 H 0.5517 0.1181 0.6210 0.071 Uiso 1 1 calc R . .
C30 C 0.8268(7) 0.0079(5) 0.5976(4) 0.0661(18) Uani 1 1 d . . .
H30 H 0.8893 -0.0501 0.6046 0.079 Uiso 1 1 calc R . .
C28 C 0.6446(6) 0.0335(6) 0.3977(4) 0.0625(18) Uani 1 1 d . . .
H28 H 0.5601 0.0582 0.4092 0.075 Uiso 1 1 calc R . .
C27 C 0.6953(7) -0.0740(6) 0.4258(4) 0.072(2) Uani 1 1 d . . .
H27 H 0.6517 -0.1358 0.4596 0.087 Uiso 1 1 calc R . .
C31 C 0.6991(7) -0.0005(6) 0.6344(4) 0.0668(19) Uani 1 1 d . . .
H31 H 0.6618 -0.0647 0.6711 0.080 Uiso 1 1 calc R . .
C41 C 1.0647(6) 0.6978(5) 0.2159(5) 0.0597(17) Uani 1 1 d . . .
C25 C 0.8529(7) 0.0327(6) 0.3473(4) 0.0679(19) Uani 1 1 d . . .
H25 H 0.9325 0.0559 0.3192 0.081 Uiso 1 1 calc R . .
C43 C 1.2640(6) 0.6783(7) 0.2573(5) 0.100(3) Uani 1 1 d . . .
H43 H 1.2208 0.6838 0.3231 0.120 Uiso 1 1 calc R . .
Fe1 Fe 0.74521(8) 0.94699(7) 0.01928(6) 0.0585(3) Uani 1 1 d . . .
N1 N 0.8756(4) 0.6410(4) 0.0572(3) 0.0528(13) Uani 1 1 d . . .
H1 H 0.9256 0.6837 0.0655 0.063 Uiso 1 1 calc R . .
O1 O 0.7238(3) 0.6436(3) -0.0115(3) 0.0587(11) Uani 1 1 d . . .
N2 N 0.9798(4) 0.5059(4) 0.1355(3) 0.0481(12) Uani 1 1 d . . .
C16 C 0.9951(5) 0.4046(5) 0.1828(4) 0.0479(15) Uani 1 1 d . . .
C13 C 0.7999(5) 0.4565(5) 0.1136(4) 0.0524(16) Uani 1 1 d . . .
H13 H 0.7316 0.4765 0.0888 0.063 Uiso 1 1 calc R . .
C12 C 0.8833(5) 0.5320(5) 0.1019(4) 0.0448(14) Uani 1 1 d . . .
C11 C 0.8021(6) 0.6923(5) 0.0021(4) 0.0482(15) Uani 1 1 d . . .
N3 N 1.1000(4) 0.3856(4) 0.2139(3) 0.0500(12) Uani 1 1 d . . .
H3 H 1.1608 0.4232 0.1773 0.060 Uiso 1 1 calc R . .
C17 C 1.1232(6) 0.3185(5) 0.2916(4) 0.0543(16) Uani 1 1 d . . .
C15 C 0.9155(5) 0.3243(5) 0.1989(4) 0.0553(16) Uani 1 1 d . . .
H15 H 0.9277 0.2528 0.2343 0.066 Uiso 1 1 calc R . .
C7 C 0.9150(5) 0.8757(5) -0.0417(4) 0.0570(16) Uani 1 1 d . . .
H7 H 0.9773 0.8530 -0.0105 0.068 Uiso 1 1 calc R . .
C8 C 0.8230(5) 0.8090(5) -0.0436(4) 0.0499(15) Uani 1 1 d . . .
C9 C 0.7502(6) 0.8749(5) -0.0973(4) 0.0601(17) Uani 1 1 d . . .
H9 H 0.6822 0.8520 -0.1101 0.072 Uiso 1 1 calc R . .
C14 C 0.8185(6) 0.3525(5) 0.1616(4) 0.0581(17) Uani 1 1 d . . .
H14 H 0.7634 0.2988 0.1693 0.070 Uiso 1 1 calc R . .
C18 C 1.2472(6) 0.3248(5) 0.3022(5) 0.0577(17) Uani 1 1 d . . .
C5 C 0.7169(9) 1.0669(7) 0.1060(6) 0.096(3) Uani 1 1 d . . .
H5 H 0.7649 1.1274 0.0944 0.115 Uiso 1 1 calc R . .
C19 C 1.2602(7) 0.3219(5) 0.3926(5) 0.082(2) Uani 1 1 d . . .
H19 H 1.1920 0.3148 0.4485 0.098 Uiso 1 1 calc R . .
C10 C 0.7945(7) 0.9811(6) -0.1294(4) 0.074(2) Uani 1 1 d . . .
H10 H 0.7624 1.0419 -0.1676 0.089 Uiso 1 1 calc R . .
C6 C 0.8954(7) 0.9796(5) -0.0939(5) 0.073(2) Uani 1 1 d . . .
H6A H 0.9428 1.0404 -0.1041 0.088 Uiso 1 1 calc R . .
C2 C 0.5694(7) 0.9624(8) 0.1073(5) 0.088(2) Uani 1 1 d . . .
H2 H 0.5000 0.9391 0.0972 0.105 Uiso 1 1 calc R . .
C22 C 1.4620(7) 0.3384(6) 0.2313(6) 0.094(3) Uani 1 1 d . . .
H22 H 1.5310 0.3431 0.1760 0.113 Uiso 1 1 calc R . .
C20 C 1.3747(9) 0.3295(6) 0.4004(6) 0.088(2) Uani 1 1 d . . .
H20 H 1.3844 0.3300 0.4624 0.105 Uiso 1 1 calc R . .
C3 C 0.6472(7) 0.8976(6) 0.1577(5) 0.077(2) Uani 1 1 d . . .
H3A H 0.6396 0.8224 0.1873 0.093 Uiso 1 1 calc R . .
C23 C 1.3482(6) 0.3335(5) 0.2221(5) 0.075(2) Uani 1 1 d . . .
H23 H 1.3387 0.3362 0.1596 0.090 Uiso 1 1 calc R . .
C4 C 0.7368(7) 0.9619(8) 0.1568(5) 0.086(2) Uani 1 1 d . . .
H4A H 0.8010 0.9384 0.1859 0.103 Uiso 1 1 calc R . .
C1 C 0.6130(8) 1.0673(7) 0.0748(5) 0.095(2) Uani 1 1 d . . .
H1A H 0.5786 1.1281 0.0382 0.115 Uiso 1 1 calc R . .
C21 C 1.4740(7) 0.3363(6) 0.3212(6) 0.091(2) Uani 1 1 d . . .
H21 H 1.5522 0.3396 0.3287 0.109 Uiso 1 1 calc R . .
O2 O 1.0486(4) 0.2609(3) 0.3504(3) 0.0695(12) Uani 1 1 d . . .
C47 C 1.2661(8) 0.6706(6) 0.0972(5) 0.089(2) Uani 1 1 d . . .
H47 H 1.2241 0.6731 0.0502 0.107 Uiso 1 1 calc R . .
C46 C 1.3930(9) 0.6531(7) 0.0709(6) 0.108(3) Uani 1 1 d . . .
H46 H 1.4382 0.6436 0.0062 0.130 Uiso 1 1 calc R . .
C45 C 1.4505(7) 0.6499(7) 0.1389(8) 0.105(3) Uani 1 1 d . . .
H45 H 1.5370 0.6369 0.1221 0.126 Uiso 1 1 calc R . .
C44 C 1.3875(7) 0.6647(8) 0.2291(7) 0.126(4) Uani 1 1 d . . .
H44 H 1.4302 0.6657 0.2749 0.152 Uiso 1 1 calc R . .
 
 
_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
Fe2 C26 2.013(6) . ?
Fe2 C33 2.016(5) . ?
Fe2 C32 2.023(6) . ?
Fe2 C34 2.027(5) . ?
Fe2 C24 2.030(6) . ?
Fe2 C27 2.038(6) . ?
Fe2 C25 2.041(6) . ?
Fe2 C28 2.044(6) . ?
Fe2 C30 2.048(6) . ?
Fe2 C31 2.059(6) . ?
N5 C36 1.334(6) . ?
N5 C40 1.335(7) . ?
N4 C35 1.361(6) . ?
N4 C36 1.405(7) . ?
N4 H4 0.8800 . ?
O3 C35 1.212(6) . ?
O4 C41 1.225(7) . ?
N6 C41 1.379(7) . ?
N6 C40 1.415(6) . ?
N6 H6 0.8800 . ?
C35 C33 1.483(8) . ?
C36 C37 1.370(7) . ?
C34 C30 1.389(7) . ?
C34 C33 1.445(7) . ?
C34 H34 0.9500 . ?
C37 C38 1.377(7) . ?
C37 H37 0.9500 . ?
C40 C39 1.358(8) . ?
C33 C32 1.416(7) . ?
C39 C38 1.372(7) . ?
C39 H39 0.9500 . ?
C42 C47 1.365(8) . ?
C42 C43 1.372(8) . ?
C42 C41 1.502(8) . ?
C24 C28 1.396(7) . ?
C24 C25 1.403(8) . ?
C24 H24 0.9500 . ?
C38 H38 0.9500 . ?
C26 C25 1.397(8) . ?
C26 C27 1.403(8) . ?
C26 H26 0.9500 . ?
C32 C31 1.396(8) . ?
C32 H32 0.9500 . ?
C30 C31 1.422(8) . ?
C30 H30 0.9500 . ?
C28 C27 1.401(8) . ?
C28 H28 0.9500 . ?
C27 H27 0.9500 . ?
C31 H31 0.9500 . ?
C25 H25 0.9500 . ?
C43 C44 1.353(9) . ?
C43 H43 0.9500 . ?
Fe1 C8 2.013(5) . ?
Fe1 C5 2.021(7) . ?
Fe1 C7 2.023(6) . ?
Fe1 C4 2.025(7) . ?
Fe1 C9 2.031(6) . ?
Fe1 C1 2.031(7) . ?
Fe1 C3 2.037(6) . ?
Fe1 C6 2.038(6) . ?
Fe1 C2 2.050(7) . ?
Fe1 C10 2.062(6) . ?
N1 C11 1.362(7) . ?
N1 C12 1.381(6) . ?
N1 H1 0.8800 . ?
O1 C11 1.232(6) . ?
N2 C16 1.325(6) . ?
N2 C12 1.329(6) . ?
C16 C15 1.384(7) . ?
C16 N3 1.397(6) . ?
C13 C14 1.363(7) . ?
C13 C12 1.384(6) . ?
C13 H13 0.9500 . ?
C11 C8 1.487(7) . ?
N3 C17 1.358(7) . ?
N3 H3 0.8800 . ?
C17 O2 1.225(6) . ?
C17 C18 1.503(8) . ?
C15 C14 1.368(7) . ?
C15 H15 0.9500 . ?
C7 C6 1.389(8) . ?
C7 C8 1.440(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.402(7) . ?
C9 C10 1.415(7) . ?
C9 H9 0.9500 . ?
C14 H14 0.9500 . ?
C18 C19 1.372(7) . ?
C18 C23 1.383(8) . ?
C5 C4 1.391(9) . ?
C5 C1 1.409(9) . ?
C5 H5 0.9500 . ?
C19 C20 1.380(9) . ?
C19 H19 0.9500 . ?
C10 C6 1.412(8) . ?
C10 H10 0.9500 . ?
C6 H6A 0.9500 . ?
C2 C1 1.397(9) . ?
C2 C3 1.404(9) . ?
C2 H2 0.9500 . ?
C22 C21 1.361(9) . ?
C22 C23 1.373(8) . ?
C22 H22 0.9500 . ?
C20 C21 1.363(9) . ?
C20 H20 0.9500 . ?
C3 C4 1.385(9) . ?
C3 H3A 0.9500 . ?
C23 H23 0.9500 . ?
C4 H4A 0.9500 . ?
C1 H1A 0.9500 . ?
C21 H21 0.9500 . ?
C47 C46 1.392(9) . ?
C47 H47 0.9500 . ?
C46 C45 1.348(10) . ?
C46 H46 0.9500 . ?
C45 C44 1.329(9) . ?
C45 H45 0.9500 . ?
C44 H44 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
C26 Fe2 C33 161.6(3) . . ?
C26 Fe2 C32 156.5(3) . . ?
C33 Fe2 C32 41.0(2) . . ?
C26 Fe2 C34 124.4(3) . . ?
C33 Fe2 C34 41.9(2) . . ?
C32 Fe2 C34 69.3(2) . . ?
C26 Fe2 C24 66.9(3) . . ?
C33 Fe2 C24 107.6(3) . . ?
C32 Fe2 C24 125.4(3) . . ?
C34 Fe2 C24 121.2(2) . . ?
C26 Fe2 C27 40.5(2) . . ?
C33 Fe2 C27 155.7(3) . . ?
C32 Fe2 C27 121.1(3) . . ?
C34 Fe2 C27 161.5(3) . . ?
C24 Fe2 C27 67.2(3) . . ?
C26 Fe2 C25 40.3(2) . . ?
C33 Fe2 C25 124.1(3) . . ?
C32 Fe2 C25 161.7(3) . . ?
C34 Fe2 C25 106.5(3) . . ?
C24 Fe2 C25 40.3(2) . . ?
C27 Fe2 C25 68.4(3) . . ?
C26 Fe2 C28 67.6(3) . . ?
C33 Fe2 C28 120.5(3) . . ?
C32 Fe2 C28 107.9(3) . . ?
C34 Fe2 C28 156.3(3) . . ?
C24 Fe2 C28 40.1(2) . . ?
C27 Fe2 C28 40.2(2) . . ?
C25 Fe2 C28 68.3(3) . . ?
C26 Fe2 C30 108.8(3) . . ?
C33 Fe2 C30 68.5(3) . . ?
C32 Fe2 C30 68.3(2) . . ?
C34 Fe2 C30 39.9(2) . . ?
C24 Fe2 C30 155.8(3) . . ?
C27 Fe2 C30 126.1(3) . . ?
C25 Fe2 C30 120.6(3) . . ?
C28 Fe2 C30 162.7(3) . . ?
C26 Fe2 C31 122.6(3) . . ?
C33 Fe2 C31 68.0(2) . . ?
C32 Fe2 C31 40.0(2) . . ?
C34 Fe2 C31 67.9(2) . . ?
C24 Fe2 C31 162.2(3) . . ?
C27 Fe2 C31 109.2(3) . . ?
C25 Fe2 C31 156.5(3) . . ?
C28 Fe2 C31 126.0(3) . . ?
C30 Fe2 C31 40.5(2) . . ?
C36 N5 C40 117.2(5) . . ?
C35 N4 C36 128.5(5) . . ?
C35 N4 H4 115.8 . . ?
C36 N4 H4 115.8 . . ?
C41 N6 C40 124.8(6) . . ?
C41 N6 H6 117.6 . . ?
C40 N6 H6 117.6 . . ?
O3 C35 N4 122.8(6) . . ?
O3 C35 C33 120.9(6) . . ?
N4 C35 C33 116.2(6) . . ?
N5 C36 C37 122.9(6) . . ?
N5 C36 N4 112.9(5) . . ?
C37 C36 N4 124.2(6) . . ?
C30 C34 C33 107.6(6) . . ?
C30 C34 Fe2 70.9(3) . . ?
C33 C34 Fe2 68.7(3) . . ?
C30 C34 H34 126.2 . . ?
C33 C34 H34 126.2 . . ?
Fe2 C34 H34 125.8 . . ?
C36 C37 C38 118.2(6) . . ?
C36 C37 H37 120.9 . . ?
C38 C37 H37 120.9 . . ?
N5 C40 C39 124.3(6) . . ?
N5 C40 N6 110.5(6) . . ?
C39 C40 N6 125.3(6) . . ?
C32 C33 C34 107.2(6) . . ?
C32 C33 C35 122.2(6) . . ?
C34 C33 C35 130.4(6) . . ?
C32 C33 Fe2 69.8(3) . . ?
C34 C33 Fe2 69.4(3) . . ?
C35 C33 Fe2 122.8(4) . . ?
C40 C39 C38 117.5(6) . . ?
C40 C39 H39 121.3 . . ?
C38 C39 H39 121.3 . . ?
C47 C42 C43 118.8(7) . . ?
C47 C42 C41 118.2(7) . . ?
C43 C42 C41 122.9(6) . . ?
C28 C24 C25 110.1(6) . . ?
C28 C24 Fe2 70.5(3) . . ?
C25 C24 Fe2 70.3(4) . . ?
C28 C24 H24 125.0 . . ?
C25 C24 H24 125.0 . . ?
Fe2 C24 H24 125.8 . . ?
C39 C38 C37 120.0(6) . . ?
C39 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C25 C26 C27 109.9(7) . . ?
C25 C26 Fe2 70.9(4) . . ?
C27 C26 Fe2 70.7(4) . . ?
C25 C26 H26 125.0 . . ?
C27 C26 H26 125.0 . . ?
Fe2 C26 H26 125.0 . . ?
C31 C32 C33 108.2(6) . . ?
C31 C32 Fe2 71.4(4) . . ?
C33 C32 Fe2 69.2(3) . . ?
C31 C32 H32 125.9 . . ?
C33 C32 H32 125.9 . . ?
Fe2 C32 H32 125.1 . . ?
C34 C30 C31 108.5(6) . . ?
C34 C30 Fe2 69.3(3) . . ?
C31 C30 Fe2 70.2(4) . . ?
C34 C30 H30 125.8 . . ?
C31 C30 H30 125.8 . . ?
Fe2 C30 H30 126.4 . . ?
C24 C28 C27 107.2(6) . . ?
C24 C28 Fe2 69.4(3) . . ?
C27 C28 Fe2 69.7(3) . . ?
C24 C28 H28 126.4 . . ?
C27 C28 H28 126.4 . . ?
Fe2 C28 H28 126.1 . . ?
C28 C27 C26 107.2(6) . . ?
C28 C27 Fe2 70.2(3) . . ?
C26 C27 Fe2 68.8(3) . . ?
C28 C27 H27 126.4 . . ?
C26 C27 H27 126.4 . . ?
Fe2 C27 H27 126.2 . . ?
C32 C31 C30 108.4(6) . . ?
C32 C31 Fe2 68.6(3) . . ?
C30 C31 Fe2 69.3(3) . . ?
C32 C31 H31 125.8 . . ?
C30 C31 H31 125.8 . . ?
Fe2 C31 H31 127.8 . . ?
O4 C41 N6 125.1(6) . . ?
O4 C41 C42 123.2(6) . . ?
N6 C41 C42 111.6(6) . . ?
C26 C25 C24 105.5(6) . . ?
C26 C25 Fe2 68.8(3) . . ?
C24 C25 Fe2 69.4(4) . . ?
C26 C25 H25 127.2 . . ?
C24 C25 H25 127.2 . . ?
Fe2 C25 H25 126.1 . . ?
C44 C43 C42 119.6(7) . . ?
C44 C43 H43 120.2 . . ?
C42 C43 H43 120.2 . . ?
C8 Fe1 C5 158.7(4) . . ?
C8 Fe1 C7 41.8(2) . . ?
C5 Fe1 C7 121.5(3) . . ?
C8 Fe1 C4 123.0(3) . . ?
C5 Fe1 C4 40.2(3) . . ?
C7 Fe1 C4 106.7(3) . . ?
C8 Fe1 C9 40.6(2) . . ?
C5 Fe1 C9 159.0(4) . . ?
C7 Fe1 C9 68.8(2) . . ?
C4 Fe1 C9 159.8(3) . . ?
C8 Fe1 C1 159.0(3) . . ?
C5 Fe1 C1 40.7(3) . . ?
C7 Fe1 C1 158.1(3) . . ?
C4 Fe1 C1 67.8(3) . . ?
C9 Fe1 C1 123.7(3) . . ?
C8 Fe1 C3 108.2(3) . . ?
C5 Fe1 C3 67.4(3) . . ?
C7 Fe1 C3 122.8(3) . . ?
C4 Fe1 C3 39.9(2) . . ?
C9 Fe1 C3 124.8(3) . . ?
C1 Fe1 C3 67.5(3) . . ?
C8 Fe1 C6 68.4(2) . . ?
C5 Fe1 C6 107.3(3) . . ?
C7 Fe1 C6 40.0(2) . . ?
C4 Fe1 C6 122.2(3) . . ?
C9 Fe1 C6 67.9(2) . . ?
C1 Fe1 C6 123.6(3) . . ?
C3 Fe1 C6 157.8(3) . . ?
C8 Fe1 C2 123.4(3) . . ?
C5 Fe1 C2 67.7(3) . . ?
C7 Fe1 C2 159.4(3) . . ?
C4 Fe1 C2 67.5(3) . . ?
C9 Fe1 C2 109.4(3) . . ?
C1 Fe1 C2 40.0(3) . . ?
C3 Fe1 C2 40.2(2) . . ?
C6 Fe1 C2 159.9(3) . . ?
C8 Fe1 C10 68.4(2) . . ?
C5 Fe1 C10 122.8(3) . . ?
C7 Fe1 C10 68.2(3) . . ?
C4 Fe1 C10 158.0(3) . . ?
C9 Fe1 C10 40.4(2) . . ?
C1 Fe1 C10 108.5(3) . . ?
C3 Fe1 C10 160.8(3) . . ?
C6 Fe1 C10 40.3(2) . . ?
C2 Fe1 C10 124.7(3) . . ?
C11 N1 C12 129.7(5) . . ?
C11 N1 H1 115.2 . . ?
C12 N1 H1 115.2 . . ?
C16 N2 C12 118.5(5) . . ?
N2 C16 C15 123.3(6) . . ?
N2 C16 N3 113.7(5) . . ?
C15 C16 N3 123.0(6) . . ?
C14 C13 C12 118.1(6) . . ?
C14 C13 H13 121.0 . . ?
C12 C13 H13 121.0 . . ?
N2 C12 N1 112.8(5) . . ?
N2 C12 C13 122.2(5) . . ?
N1 C12 C13 125.0(5) . . ?
O1 C11 N1 121.8(5) . . ?
O1 C11 C8 121.3(6) . . ?
N1 C11 C8 116.9(5) . . ?
C17 N3 C16 130.3(5) . . ?
C17 N3 H3 114.9 . . ?
C16 N3 H3 114.9 . . ?
O2 C17 N3 123.5(6) . . ?
O2 C17 C18 122.4(6) . . ?
N3 C17 C18 114.0(5) . . ?
C14 C15 C16 117.0(6) . . ?
C14 C15 H15 121.5 . . ?
C16 C15 H15 121.5 . . ?
C6 C7 C8 107.2(6) . . ?
C6 C7 Fe1 70.6(4) . . ?
C8 C7 Fe1 68.7(3) . . ?
C6 C7 H7 126.4 . . ?
C8 C7 H7 126.4 . . ?
Fe1 C7 H7 125.9 . . ?
C9 C8 C7 107.5(5) . . ?
C9 C8 C11 123.5(5) . . ?
C7 C8 C11 129.0(6) . . ?
C9 C8 Fe1 70.4(3) . . ?
C7 C8 Fe1 69.5(3) . . ?
C11 C8 Fe1 124.8(4) . . ?
C8 C9 C10 108.8(5) . . ?
C8 C9 Fe1 69.0(3) . . ?
C10 C9 Fe1 71.0(3) . . ?
C8 C9 H9 125.6 . . ?
C10 C9 H9 125.6 . . ?
Fe1 C9 H9 126.0 . . ?
C13 C14 C15 121.0(5) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C19 C18 C23 119.7(6) . . ?
C19 C18 C17 119.4(6) . . ?
C23 C18 C17 120.9(6) . . ?
C4 C5 C1 107.8(7) . . ?
C4 C5 Fe1 70.0(4) . . ?
C1 C5 Fe1 70.1(4) . . ?
C4 C5 H5 126.1 . . ?
C1 C5 H5 126.1 . . ?
Fe1 C5 H5 125.4 . . ?
C18 C19 C20 118.4(7) . . ?
C18 C19 H19 120.8 . . ?
C20 C19 H19 120.8 . . ?
C6 C10 C9 106.9(6) . . ?
C6 C10 Fe1 68.9(4) . . ?
C9 C10 Fe1 68.6(3) . . ?
C6 C10 H10 126.5 . . ?
C9 C10 H10 126.5 . . ?
Fe1 C10 H10 127.5 . . ?
C7 C6 C10 109.7(6) . . ?
C7 C6 Fe1 69.4(3) . . ?
C10 C6 Fe1 70.8(4) . . ?
C7 C6 H6A 125.2 . . ?
C10 C6 H6A 125.2 . . ?
Fe1 C6 H6A 126.2 . . ?
C1 C2 C3 107.5(7) . . ?
C1 C2 Fe1 69.3(4) . . ?
C3 C2 Fe1 69.4(4) . . ?
C1 C2 H2 126.2 . . ?
C3 C2 H2 126.2 . . ?
Fe1 C2 H2 126.6 . . ?
C21 C22 C23 118.8(7) . . ?
C21 C22 H22 120.6 . . ?
C23 C22 H22 120.6 . . ?
C21 C20 C19 121.5(7) . . ?
C21 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C4 C3 C2 108.4(7) . . ?
C4 C3 Fe1 69.6(4) . . ?
C2 C3 Fe1 70.4(4) . . ?
C4 C3 H3A 125.8 . . ?
C2 C3 H3A 125.8 . . ?
Fe1 C3 H3A 125.8 . . ?
C22 C23 C18 121.2(7) . . ?
C22 C23 H23 119.4 . . ?
C18 C23 H23 119.4 . . ?
C3 C4 C5 108.4(8) . . ?
C3 C4 Fe1 70.5(4) . . ?
C5 C4 Fe1 69.7(4) . . ?
C3 C4 H4A 125.8 . . ?
C5 C4 H4A 125.8 . . ?
Fe1 C4 H4A 125.5 . . ?
C2 C1 C5 107.9(8) . . ?
C2 C1 Fe1 70.7(4) . . ?
C5 C1 Fe1 69.3(4) . . ?
C2 C1 H1A 126.1 . . ?
C5 C1 H1A 126.1 . . ?
Fe1 C1 H1A 125.5 . . ?
C22 C21 C20 120.4(7) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C42 C47 C46 120.3(7) . . ?
C42 C47 H47 119.9 . . ?
C46 C47 H47 119.9 . . ?
C45 C46 C47 118.8(8) . . ?
C45 C46 H46 120.6 . . ?
C47 C46 H46 120.6 . . ?
C44 C45 C46 120.7(9) . . ?
C44 C45 H45 119.7 . . ?
C46 C45 H45 119.7 . . ?
C45 C44 C43 121.7(8) . . ?
C45 C44 H44 119.2 . . ?
C43 C44 H44 119.2 . . ?
 
_diffrn_measured_fraction_theta_max    0.995
_diffrn_reflns_theta_full              25.03
_diffrn_measured_fraction_theta_full   0.995
_refine_diff_density_max    0.303
_refine_diff_density_min   -0.516
_refine_diff_density_rms    0.073
