# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_ds-863b
_database_code_depnum_ccdc_archive 'CCDC 2095955'
_audit_update_record             
;
2021-07-12 deposited with the CCDC.	2021-11-03 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        
1,3-Diferrocenyl-2-methylene-4-nitrobutan-1-one
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H23 Fe2 N O3'
_chemical_formula_sum            'C25 H23 Fe2 N O3'
_chemical_formula_weight         497.14

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   5.89550(10)
_cell_length_b                   12.6957(3)
_cell_length_c                   15.6399(4)
_cell_angle_alpha                66.206(2)
_cell_angle_beta                 86.515(2)
_cell_angle_gamma                80.988(2)
_cell_volume                     1057.88(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8653
_cell_measurement_theta_min      2.6840
_cell_measurement_theta_max      26.3310

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_F_000             512
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    1.399
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.74017
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Sapphire3
_diffrn_detector_area_resol_mean 16.3280
_diffrn_reflns_number            16769
_diffrn_reflns_av_unetI/netI     0.0124
_diffrn_reflns_av_R_equivalents  0.0172
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.680
_diffrn_reflns_theta_max         26.390
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4350
_reflns_number_gt                4069
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0179P)²+1.6685P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4350
_refine_ls_number_parameters     280
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0364
_refine_ls_wR_factor_ref         0.0946
_refine_ls_wR_factor_gt          0.0937
_refine_ls_goodness_of_fit_ref   1.272
_refine_ls_restrained_S_all      1.272
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.37842(8) -0.20690(4) 0.77790(3) 0.03404(12) Uani 1 1 d . . . . .
Fe2 Fe 0.09394(7) 0.29651(3) 0.81688(3) 0.03071(12) Uani 1 1 d . . . . .
N1 N 0.5221(7) 0.3665(3) 0.5148(2) 0.0563(9) Uani 1 1 d . . . . .
O1 O 0.6760(5) 0.0487(2) 0.6958(2) 0.0584(7) Uani 1 1 d . . . . .
O2 O 0.3642(8) 0.4191(3) 0.4640(2) 0.0912(12) Uani 1 1 d . . . . .
O3 O 0.7184(8) 0.3563(4) 0.4879(3) 0.1051(14) Uani 1 1 d . . . . .
C1 C 0.5099(6) 0.0374(3) 0.6599(2) 0.0366(7) Uani 1 1 d . . . . .
C2 C 0.3344(6) 0.1408(3) 0.6111(2) 0.0361(7) Uani 1 1 d . . . . .
C3 C 0.2944(6) 0.2393(3) 0.6450(2) 0.0384(7) Uani 1 1 d . . . . .
H3 H 0.1547 0.2903 0.6142 0.046 Uiso 1 1 calc R U . . .
C4 C 0.4856(7) 0.3120(3) 0.6177(2) 0.0493(9) Uani 1 1 d . . . . .
H4A H 0.4516 0.3729 0.6411 0.059 Uiso 1 1 calc R U . . .
H4B H 0.6267 0.2636 0.6473 0.059 Uiso 1 1 calc R U . . .
C5 C 0.2294(7) 0.1540(3) 0.5345(2) 0.0519(9) Uani 1 1 d . . . . .
H5A H 0.2638 0.0981 0.5096 0.062 Uiso 1 1 calc R U . . .
H5B H 0.1210 0.2191 0.5055 0.062 Uiso 1 1 calc R U . . .
C6 C 0.4780(5) -0.0766(3) 0.6618(2) 0.0338(6) Uani 1 1 d . . . . .
C7 C 0.2758(6) -0.1132(3) 0.6430(2) 0.0424(7) Uani 1 1 d . . . . .
H7 H 0.1348 -0.0667 0.6234 0.051 Uiso 1 1 calc R U . . .
C8 C 0.3273(8) -0.2317(3) 0.6594(2) 0.0517(9) Uani 1 1 d . . . . .
H8 H 0.2266 -0.2771 0.6522 0.062 Uiso 1 1 calc R U . . .
C9 C 0.5586(8) -0.2699(3) 0.6886(2) 0.0536(10) Uani 1 1 d . . . . .
H9 H 0.6358 -0.3448 0.7037 0.064 Uiso 1 1 calc R U . . .
C10 C 0.6536(6) -0.1762(3) 0.6914(2) 0.0438(8) Uani 1 1 d . . . . .
H10 H 0.8026 -0.1784 0.7091 0.053 Uiso 1 1 calc R U . . .
C11 C 0.3260(7) -0.1511(3) 0.8843(2) 0.0489(8) Uani 1 1 d . . . . .
H11 H 0.3500 -0.0793 0.8821 0.059 Uiso 1 1 calc R U . . .
C12 C 0.1186(7) -0.1771(3) 0.8621(3) 0.0509(9) Uani 1 1 d . . . . .
H12 H -0.0175 -0.1260 0.8427 0.061 Uiso 1 1 calc R U . . .
C13 C 0.1561(7) -0.2959(3) 0.8750(3) 0.0538(9) Uani 1 1 d . . . . .
H13 H 0.0482 -0.3362 0.8655 0.065 Uiso 1 1 calc R U . . .
C14 C 0.3833(8) -0.3419(3) 0.9045(2) 0.0570(10) Uani 1 1 d . . . . .
H14 H 0.4522 -0.4179 0.9179 0.068 Uiso 1 1 calc R U . . .
C15 C 0.4905(7) -0.2521(4) 0.9106(2) 0.0534(9) Uani 1 1 d . . . . .
H15 H 0.6414 -0.2589 0.9285 0.064 Uiso 1 1 calc R U . . .
C16 C 0.2530(5) 0.1965(2) 0.7496(2) 0.0325(6) Uani 1 1 d . . . . .
C17 C 0.0471(6) 0.1549(2) 0.7914(2) 0.0368(7) Uani 1 1 d . . . . .
H17 H -0.0758 0.1483 0.7602 0.044 Uiso 1 1 calc R U . . .
C18 C 0.0598(6) 0.1251(3) 0.8884(2) 0.0437(8) Uani 1 1 d . . . . .
H18 H -0.0540 0.0968 0.9319 0.052 Uiso 1 1 calc R U . . .
C19 C 0.2746(7) 0.1458(3) 0.9079(2) 0.0453(8) Uani 1 1 d . . . . .
H19 H 0.3279 0.1330 0.9665 0.054 Uiso 1 1 calc R U . . .
C20 C 0.3962(6) 0.1898(3) 0.8222(2) 0.0381(7) Uani 1 1 d . . . . .
H20 H 0.5429 0.2105 0.8149 0.046 Uiso 1 1 calc R U . . .
C21 C 0.0215(7) 0.4652(3) 0.7227(3) 0.0541(10) Uani 1 1 d . . . . .
H21 H 0.0576 0.4931 0.6595 0.065 Uiso 1 1 calc R U . . .
C22 C -0.1797(6) 0.4230(3) 0.7629(3) 0.0511(9) Uani 1 1 d . . . . .
H22 H -0.3019 0.4175 0.7307 0.061 Uiso 1 1 calc R U . . .
C23 C -0.1692(7) 0.3907(3) 0.8580(3) 0.0570(10) Uani 1 1 d . . . . .
H23 H -0.2832 0.3601 0.9006 0.068 Uiso 1 1 calc R U . . .
C24 C 0.0391(9) 0.4114(3) 0.8796(3) 0.0662(13) Uani 1 1 d . . . . .
H24 H 0.0895 0.3971 0.9390 0.079 Uiso 1 1 calc R U . . .
C25 C 0.1615(7) 0.4581(3) 0.7956(4) 0.0655(13) Uani 1 1 d . . . . .
H25 H 0.3069 0.4800 0.7894 0.079 Uiso 1 1 calc R U . . .


_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
Fe1 C14 2.028(3) . ?
Fe1 C10 2.030(3) . ?
Fe1 C6 2.032(3) . ?
Fe1 C7 2.034(3) . ?
Fe1 C13 2.034(4) . ?
Fe1 C15 2.039(3) . ?
Fe1 C9 2.042(3) . ?
Fe1 C11 2.047(3) . ?
Fe1 C8 2.048(3) . ?
Fe1 C12 2.049(3) . ?
Fe2 C22 2.039(3) . ?
Fe2 C24 2.040(4) . ?
Fe2 C25 2.041(4) . ?
Fe2 C19 2.041(3) . ?
Fe2 C23 2.042(4) . ?
Fe2 C18 2.043(3) . ?
Fe2 C21 2.046(3) . ?
Fe2 C16 2.046(3) . ?
Fe2 C20 2.046(3) . ?
Fe2 C17 2.053(3) . ?
N1 O2 1.187(5) . ?
N1 O3 1.213(5) . ?
N1 C4 1.491(4) . ?
O1 C1 1.213(4) . ?
C1 C6 1.478(4) . ?
C1 C2 1.496(4) . ?
C2 C5 1.319(5) . ?
C2 C3 1.525(4) . ?
C3 C4 1.502(5) . ?
C3 C16 1.518(4) . ?
C3 H3 0.9800 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5A 0.9300 . ?
C5 H5B 0.9300 . ?
C6 C7 1.432(5) . ?
C6 C10 1.435(4) . ?
C7 C8 1.406(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.411(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.408(5) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C15 1.410(5) . ?
C11 C12 1.413(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.421(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.400(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.423(6) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.416(4) . ?
C16 C20 1.423(4) . ?
C17 C18 1.412(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.408(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.424(5) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.388(6) . ?
C21 C25 1.413(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.377(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.384(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.409(6) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?

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
C14 Fe1 C10 123.88(16) . . ?
C14 Fe1 C6 162.01(16) . . ?
C10 Fe1 C6 41.37(12) . . ?
C14 Fe1 C7 154.85(16) . . ?
C10 Fe1 C7 69.25(15) . . ?
C6 Fe1 C7 41.23(13) . . ?
C14 Fe1 C13 40.33(17) . . ?
C10 Fe1 C13 159.82(15) . . ?
C6 Fe1 C13 156.81(15) . . ?
C7 Fe1 C13 120.33(16) . . ?
C14 Fe1 C15 40.96(16) . . ?
C10 Fe1 C15 107.94(16) . . ?
C6 Fe1 C15 125.49(15) . . ?
C7 Fe1 C15 162.69(15) . . ?
C13 Fe1 C15 68.31(17) . . ?
C14 Fe1 C9 106.87(15) . . ?
C10 Fe1 C9 40.46(15) . . ?
C6 Fe1 C9 68.41(13) . . ?
C7 Fe1 C9 68.07(15) . . ?
C13 Fe1 C9 123.25(15) . . ?
C15 Fe1 C9 121.60(17) . . ?
C14 Fe1 C11 68.21(15) . . ?
C10 Fe1 C11 122.82(15) . . ?
C6 Fe1 C11 109.13(13) . . ?
C7 Fe1 C11 125.76(14) . . ?
C13 Fe1 C11 68.05(15) . . ?
C15 Fe1 C11 40.38(15) . . ?
C9 Fe1 C11 157.60(18) . . ?
C14 Fe1 C8 119.90(15) . . ?
C10 Fe1 C8 68.54(16) . . ?
C6 Fe1 C8 68.53(13) . . ?
C7 Fe1 C8 40.29(13) . . ?
C13 Fe1 C8 106.38(16) . . ?
C15 Fe1 C8 156.04(16) . . ?
C9 Fe1 C8 40.37(17) . . ?
C11 Fe1 C8 161.31(17) . . ?
C14 Fe1 C12 68.26(16) . . ?
C10 Fe1 C12 158.15(15) . . ?
C6 Fe1 C12 122.07(14) . . ?
C7 Fe1 C12 107.67(16) . . ?
C13 Fe1 C12 40.72(15) . . ?
C15 Fe1 C12 68.20(16) . . ?
C9 Fe1 C12 160.14(17) . . ?
C11 Fe1 C12 40.35(15) . . ?
C8 Fe1 C12 123.94(17) . . ?
C22 Fe2 C24 66.69(16) . . ?
C22 Fe2 C25 67.20(16) . . ?
C24 Fe2 C25 40.40(19) . . ?
C22 Fe2 C19 158.11(16) . . ?
C24 Fe2 C19 107.95(15) . . ?
C25 Fe2 C19 123.55(17) . . ?
C22 Fe2 C23 39.44(16) . . ?
C24 Fe2 C23 39.63(18) . . ?
C25 Fe2 C23 67.18(17) . . ?
C19 Fe2 C23 122.88(15) . . ?
C22 Fe2 C18 122.68(16) . . ?
C24 Fe2 C18 121.61(17) . . ?
C25 Fe2 C18 158.04(18) . . ?
C19 Fe2 C18 40.32(15) . . ?
C23 Fe2 C18 106.96(15) . . ?
C22 Fe2 C21 39.74(16) . . ?
C24 Fe2 C21 67.49(16) . . ?
C25 Fe2 C21 40.45(18) . . ?
C19 Fe2 C21 160.17(17) . . ?
C23 Fe2 C21 66.81(15) . . ?
C18 Fe2 C21 158.83(17) . . ?
C22 Fe2 C16 123.49(14) . . ?
C24 Fe2 C16 161.35(18) . . ?
C25 Fe2 C16 125.16(16) . . ?
C19 Fe2 C16 68.46(12) . . ?
C23 Fe2 C16 157.80(16) . . ?
C18 Fe2 C16 68.31(12) . . ?
C21 Fe2 C16 109.30(13) . . ?
C22 Fe2 C20 159.76(15) . . ?
C24 Fe2 C20 124.71(17) . . ?
C25 Fe2 C20 109.46(15) . . ?
C19 Fe2 C20 40.76(13) . . ?
C23 Fe2 C20 159.66(16) . . ?
C18 Fe2 C20 68.21(14) . . ?
C21 Fe2 C20 124.66(15) . . ?
C16 Fe2 C20 40.71(12) . . ?
C22 Fe2 C17 108.28(14) . . ?
C24 Fe2 C17 156.85(18) . . ?
C25 Fe2 C17 160.87(18) . . ?
C19 Fe2 C17 67.76(13) . . ?
C23 Fe2 C17 122.05(16) . . ?
C18 Fe2 C17 40.34(13) . . ?
C21 Fe2 C17 124.20(15) . . ?
C16 Fe2 C17 40.42(12) . . ?
C20 Fe2 C17 67.92(13) . . ?
O2 N1 O3 123.5(4) . . ?
O2 N1 C4 120.1(4) . . ?
O3 N1 C4 116.4(4) . . ?
O1 C1 C6 121.4(3) . . ?
O1 C1 C2 119.8(3) . . ?
C6 C1 C2 118.8(3) . . ?
C5 C2 C1 121.7(3) . . ?
C5 C2 C3 119.1(3) . . ?
C1 C2 C3 118.9(3) . . ?
C4 C3 C16 110.1(3) . . ?
C4 C3 C2 112.4(3) . . ?
C16 C3 C2 112.8(2) . . ?
C4 C3 H3 107.1 . . ?
C16 C3 H3 107.1 . . ?
C2 C3 H3 107.1 . . ?
N1 C4 C3 113.3(3) . . ?
N1 C4 H4A 108.9 . . ?
C3 C4 H4A 108.9 . . ?
N1 C4 H4B 108.9 . . ?
C3 C4 H4B 108.9 . . ?
H4A C4 H4B 107.7 . . ?
C2 C5 H5A 120.0 . . ?
C2 C5 H5B 120.0 . . ?
H5A C5 H5B 120.0 . . ?
C7 C6 C10 107.3(3) . . ?
C7 C6 C1 129.3(3) . . ?
C10 C6 C1 123.3(3) . . ?
C7 C6 Fe1 69.44(17) . . ?
C10 C6 Fe1 69.24(17) . . ?
C1 C6 Fe1 123.0(2) . . ?
C8 C7 C6 108.1(3) . . ?
C8 C7 Fe1 70.4(2) . . ?
C6 C7 Fe1 69.33(18) . . ?
C8 C7 H7 125.9 . . ?
C6 C7 H7 125.9 . . ?
Fe1 C7 H7 125.9 . . ?
C7 C8 C9 108.1(3) . . ?
C7 C8 Fe1 69.31(19) . . ?
C9 C8 Fe1 69.6(2) . . ?
C7 C8 H8 125.9 . . ?
C9 C8 H8 125.9 . . ?
Fe1 C8 H8 126.7 . . ?
C10 C9 C8 109.1(3) . . ?
C10 C9 Fe1 69.31(18) . . ?
C8 C9 Fe1 70.0(2) . . ?
C10 C9 H9 125.5 . . ?
C8 C9 H9 125.5 . . ?
Fe1 C9 H9 126.8 . . ?
C9 C10 C6 107.3(3) . . ?
C9 C10 Fe1 70.2(2) . . ?
C6 C10 Fe1 69.39(17) . . ?
C9 C10 H10 126.3 . . ?
C6 C10 H10 126.3 . . ?
Fe1 C10 H10 125.6 . . ?
C15 C11 C12 108.6(3) . . ?
C15 C11 Fe1 69.5(2) . . ?
C12 C11 Fe1 69.91(19) . . ?
C15 C11 H11 125.7 . . ?
C12 C11 H11 125.7 . . ?
Fe1 C11 H11 126.4 . . ?
C11 C12 C13 107.4(3) . . ?
C11 C12 Fe1 69.7(2) . . ?
C13 C12 Fe1 69.1(2) . . ?
C11 C12 H12 126.3 . . ?
C13 C12 H12 126.3 . . ?
Fe1 C12 H12 126.5 . . ?
C14 C13 C12 108.4(4) . . ?
C14 C13 Fe1 69.6(2) . . ?
C12 C13 Fe1 70.2(2) . . ?
C14 C13 H13 125.8 . . ?
C12 C13 H13 125.8 . . ?
Fe1 C13 H13 126.0 . . ?
C13 C14 C15 108.2(3) . . ?
C13 C14 Fe1 70.1(2) . . ?
C15 C14 Fe1 69.9(2) . . ?
C13 C14 H14 125.9 . . ?
C15 C14 H14 125.9 . . ?
Fe1 C14 H14 125.7 . . ?
C11 C15 C14 107.5(4) . . ?
C11 C15 Fe1 70.1(2) . . ?
C14 C15 Fe1 69.1(2) . . ?
C11 C15 H15 126.3 . . ?
C14 C15 H15 126.3 . . ?
Fe1 C15 H15 126.1 . . ?
C17 C16 C20 107.5(3) . . ?
C17 C16 C3 122.5(3) . . ?
C20 C16 C3 130.0(3) . . ?
C17 C16 Fe2 70.06(17) . . ?
C20 C16 Fe2 69.68(17) . . ?
C3 C16 Fe2 125.2(2) . . ?
C18 C17 C16 108.5(3) . . ?
C18 C17 Fe2 69.44(18) . . ?
C16 C17 Fe2 69.52(17) . . ?
C18 C17 H17 125.7 . . ?
C16 C17 H17 125.7 . . ?
Fe2 C17 H17 126.9 . . ?
C19 C18 C17 108.1(3) . . ?
C19 C18 Fe2 69.80(18) . . ?
C17 C18 Fe2 70.22(17) . . ?
C19 C18 H18 126.0 . . ?
C17 C18 H18 126.0 . . ?
Fe2 C18 H18 125.6 . . ?
C18 C19 C20 108.2(3) . . ?
C18 C19 Fe2 69.88(18) . . ?
C20 C19 Fe2 69.81(18) . . ?
C18 C19 H19 125.9 . . ?
C20 C19 H19 125.9 . . ?
Fe2 C19 H19 126.0 . . ?
C16 C20 C19 107.7(3) . . ?
C16 C20 Fe2 69.62(17) . . ?
C19 C20 Fe2 69.43(18) . . ?
C16 C20 H20 126.1 . . ?
C19 C20 H20 126.1 . . ?
Fe2 C20 H20 126.4 . . ?
C22 C21 C25 107.4(3) . . ?
C22 C21 Fe2 69.9(2) . . ?
C25 C21 Fe2 69.6(2) . . ?
C22 C21 H21 126.3 . . ?
C25 C21 H21 126.3 . . ?
Fe2 C21 H21 125.8 . . ?
C23 C22 C21 109.0(4) . . ?
C23 C22 Fe2 70.4(2) . . ?
C21 C22 Fe2 70.4(2) . . ?
C23 C22 H22 125.5 . . ?
C21 C22 H22 125.5 . . ?
Fe2 C22 H22 125.3 . . ?
C22 C23 C24 108.6(4) . . ?
C22 C23 Fe2 70.2(2) . . ?
C24 C23 Fe2 70.1(2) . . ?
C22 C23 H23 125.7 . . ?
C24 C23 H23 125.7 . . ?
Fe2 C23 H23 125.6 . . ?
C23 C24 C25 107.9(4) . . ?
C23 C24 Fe2 70.3(2) . . ?
C25 C24 Fe2 69.8(2) . . ?
C23 C24 H24 126.0 . . ?
C25 C24 H24 126.0 . . ?
Fe2 C24 H24 125.5 . . ?
C24 C25 C21 107.1(4) . . ?
C24 C25 Fe2 69.8(2) . . ?
C21 C25 Fe2 69.9(2) . . ?
C24 C25 H25 126.5 . . ?
C21 C25 H25 126.5 . . ?
Fe2 C25 H25 125.4 . . ?

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
O1 C1 C2 C5 143.5(4) . . . . ?
C6 C1 C2 C5 -35.5(4) . . . . ?
O1 C1 C2 C3 -30.2(4) . . . . ?
C6 C1 C2 C3 150.9(3) . . . . ?
C5 C2 C3 C4 -99.6(4) . . . . ?
C1 C2 C3 C4 74.2(4) . . . . ?
C5 C2 C3 C16 135.2(3) . . . . ?
C1 C2 C3 C16 -51.0(4) . . . . ?
O2 N1 C4 C3 50.3(4) . . . . ?
O3 N1 C4 C3 -131.6(4) . . . . ?
C16 C3 C4 N1 -174.6(3) . . . . ?
C2 C3 C4 N1 58.7(4) . . . . ?
O1 C1 C6 C7 164.4(3) . . . . ?
C2 C1 C6 C7 -16.7(5) . . . . ?
O1 C1 C6 C10 -10.5(5) . . . . ?
C2 C1 C6 C10 168.4(3) . . . . ?
O1 C1 C6 Fe1 74.9(4) . . . . ?
C2 C1 C6 Fe1 -106.1(3) . . . . ?
C10 C6 C7 C8 -0.9(4) . . . . ?
C1 C6 C7 C8 -176.4(3) . . . . ?
Fe1 C6 C7 C8 -60.0(2) . . . . ?
C10 C6 C7 Fe1 59.1(2) . . . . ?
C1 C6 C7 Fe1 -116.4(3) . . . . ?
C6 C7 C8 C9 0.3(4) . . . . ?
Fe1 C7 C8 C9 -58.9(2) . . . . ?
C6 C7 C8 Fe1 59.3(2) . . . . ?
C7 C8 C9 C10 0.3(4) . . . . ?
Fe1 C8 C9 C10 -58.4(2) . . . . ?
C7 C8 C9 Fe1 58.8(2) . . . . ?
C8 C9 C10 C6 -0.8(4) . . . . ?
Fe1 C9 C10 C6 -59.7(2) . . . . ?
C8 C9 C10 Fe1 58.9(2) . . . . ?
C7 C6 C10 C9 1.0(3) . . . . ?
C1 C6 C10 C9 176.9(3) . . . . ?
Fe1 C6 C10 C9 60.3(2) . . . . ?
C7 C6 C10 Fe1 -59.2(2) . . . . ?
C1 C6 C10 Fe1 116.6(3) . . . . ?
C15 C11 C12 C13 0.1(4) . . . . ?
Fe1 C11 C12 C13 59.0(2) . . . . ?
C15 C11 C12 Fe1 -58.9(2) . . . . ?
C11 C12 C13 C14 -0.1(4) . . . . ?
Fe1 C12 C13 C14 59.3(3) . . . . ?
C11 C12 C13 Fe1 -59.4(2) . . . . ?
C12 C13 C14 C15 0.1(4) . . . . ?
Fe1 C13 C14 C15 59.8(2) . . . . ?
C12 C13 C14 Fe1 -59.7(2) . . . . ?
C12 C11 C15 C14 0.0(4) . . . . ?
Fe1 C11 C15 C14 -59.2(2) . . . . ?
C12 C11 C15 Fe1 59.2(2) . . . . ?
C13 C14 C15 C11 0.0(4) . . . . ?
Fe1 C14 C15 C11 59.9(2) . . . . ?
C13 C14 C15 Fe1 -59.9(2) . . . . ?
C4 C3 C16 C17 161.7(3) . . . . ?
C2 C3 C16 C17 -71.8(4) . . . . ?
C4 C3 C16 C20 -17.8(4) . . . . ?
C2 C3 C16 C20 108.7(4) . . . . ?
C4 C3 C16 Fe2 74.4(3) . . . . ?
C2 C3 C16 Fe2 -159.2(2) . . . . ?
C20 C16 C17 C18 1.2(3) . . . . ?
C3 C16 C17 C18 -178.4(3) . . . . ?
Fe2 C16 C17 C18 -58.6(2) . . . . ?
C20 C16 C17 Fe2 59.9(2) . . . . ?
C3 C16 C17 Fe2 -119.7(3) . . . . ?
C16 C17 C18 C19 -1.1(3) . . . . ?
Fe2 C17 C18 C19 -59.8(2) . . . . ?
C16 C17 C18 Fe2 58.7(2) . . . . ?
C17 C18 C19 C20 0.5(4) . . . . ?
Fe2 C18 C19 C20 -59.5(2) . . . . ?
C17 C18 C19 Fe2 60.0(2) . . . . ?
C17 C16 C20 C19 -0.9(3) . . . . ?
C3 C16 C20 C19 178.6(3) . . . . ?
Fe2 C16 C20 C19 59.2(2) . . . . ?
C17 C16 C20 Fe2 -60.1(2) . . . . ?
C3 C16 C20 Fe2 119.4(3) . . . . ?
C18 C19 C20 C16 0.3(4) . . . . ?
Fe2 C19 C20 C16 -59.3(2) . . . . ?
C18 C19 C20 Fe2 59.6(2) . . . . ?
C25 C21 C22 C23 0.3(4) . . . . ?
Fe2 C21 C22 C23 60.1(2) . . . . ?
C25 C21 C22 Fe2 -59.7(2) . . . . ?
C21 C22 C23 C24 -0.3(4) . . . . ?
Fe2 C22 C23 C24 59.8(3) . . . . ?
C21 C22 C23 Fe2 -60.1(2) . . . . ?
C22 C23 C24 C25 0.1(4) . . . . ?
Fe2 C23 C24 C25 59.9(3) . . . . ?
C22 C23 C24 Fe2 -59.8(3) . . . . ?
C23 C24 C25 C21 0.1(4) . . . . ?
Fe2 C24 C25 C21 60.3(2) . . . . ?
C23 C24 C25 Fe2 -60.2(3) . . . . ?
C22 C21 C25 C24 -0.3(4) . . . . ?
Fe2 C21 C25 C24 -60.2(3) . . . . ?
C22 C21 C25 Fe2 59.9(2) . . . . ?

_refine_diff_density_max         0.573
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.064

_shelxl_version_number           2014/6

