# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2018

####################################################################### 
# 
# 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 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_e710a
_database_code_depnum_ccdc_archive 'CCDC 1562642'
_audit_update_record             
;
2017-07-17 deposited with the CCDC.
2018-04-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H66 Fe2 N6 O5'
_chemical_formula_sum            'C28 H33 Fe N3 O2.50'
_chemical_formula_weight         507.42

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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   25.1440(14)
_cell_length_b                   13.5600(6)
_cell_length_c                   17.3063(9)
_cell_angle_alpha                90
_cell_angle_beta                 112.785(7)
_cell_angle_gamma                90
_cell_volume                     5440.1(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8923
_cell_measurement_theta_min      2.3431
_cell_measurement_theta_max      28.0133

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_F_000             2144
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.532
_exptl_crystal_size_mid          0.493
_exptl_crystal_size_min          0.257
_exptl_absorpt_coefficient_mu    0.584
_shelx_estimated_absorpt_T_min   0.746
_shelx_estimated_absorpt_T_max   0.864
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.791
_exptl_absorpt_correction_T_max  0.895
_exptl_absorpt_process_details   'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Oxford Sapphire CCD'
_diffrn_measurement_method       θ/2θ
_diffrn_detector_area_resol_mean 8.2564
_diffrn_reflns_number            17570
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.351
_diffrn_reflns_theta_max         28.141
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.896
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.896
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.896
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5962
_reflns_number_gt                4230
_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 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  'CIFTAB-2016 (Sheldrick, 2016)'
_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)+(0.0731P)²+1.4588P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5962
_refine_ls_number_parameters     312
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0416
_refine_ls_wR_factor_ref         0.1234
_refine_ls_wR_factor_gt          0.1114
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_restrained_S_all      0.998
_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_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 0.03454(2) 0.16453(2) 0.18297(2) 0.04002(12) Uani 1 1 d . . . . .
O2 O 0.000000 0.20335(15) 0.250000 0.0502(5) Uani 1 2 d S T P . .
O1 O 0.11189(6) 0.12401(11) 0.25446(10) 0.0510(4) Uani 1 1 d . . . . .
C1 C 0.11671(9) 0.03000(16) 0.27652(13) 0.0443(5) Uani 1 1 d . . . . .
C2 C 0.16579(10) -0.0082(2) 0.34208(14) 0.0540(6) Uani 1 1 d . . . . .
C3 C 0.16681(12) -0.1089(2) 0.35559(16) 0.0651(7) Uani 1 1 d . . . . .
H3A H 0.198853 -0.134760 0.398790 0.078 Uiso 1 1 calc R U . . .
C4 C 0.12343(12) -0.17445(18) 0.30932(16) 0.0618(7) Uani 1 1 d . . . . .
C5 C 0.07474(11) -0.13500(17) 0.24730(15) 0.0517(6) Uani 1 1 d . . . . .
H5A H 0.044150 -0.175893 0.216601 0.062 Uiso 1 1 calc R U . . .
C6 C 0.07159(9) -0.03461(15) 0.23095(13) 0.0422(5) Uani 1 1 d . . . . .
N1 N 0.02584(7) 0.01448(12) 0.16609(10) 0.0397(4) Uani 1 1 d . . . . .
C7 C -0.01456(9) -0.02993(16) 0.10645(13) 0.0463(5) Uani 1 1 d . . . . .
H7A H -0.015755 -0.098306 0.109676 0.056 Uiso 1 1 calc R U . . .
C8 C -0.05846(9) 0.01652(18) 0.03459(13) 0.0482(5) Uani 1 1 d . . . . .
C9 C -0.10032(11) -0.0475(2) -0.01823(15) 0.0657(7) Uani 1 1 d . . . . .
H9A H -0.099567 -0.113431 -0.003133 0.079 Uiso 1 1 calc R U . . .
C10 C -0.14263(12) -0.0158(3) -0.09192(17) 0.0790(9) Uani 1 1 d . . . . .
H10A H -0.170199 -0.059337 -0.126381 0.095 Uiso 1 1 calc R U . . .
C11 C -0.14313(12) 0.0816(3) -0.11325(16) 0.0778(9) Uani 1 1 d . . . . .
H11A H -0.171546 0.103669 -0.162997 0.093 Uiso 1 1 calc R U . . .
C12 C -0.10359(11) 0.1469(2) -0.06428(15) 0.0647(7) Uani 1 1 d . . . . .
H12A H -0.105854 0.212392 -0.081196 0.078 Uiso 1 1 calc R U . . .
C13 C -0.05846(10) 0.11780(18) 0.01274(13) 0.0489(5) Uani 1 1 d . . . . .
N2 N -0.01696(8) 0.18240(13) 0.06157(11) 0.0474(4) Uani 1 1 d . . . . .
C14 C -0.01421(11) 0.27716(18) 0.02648(16) 0.0619(7) Uani 1 1 d . . . . .
H14A H -0.014056 0.265983 -0.029379 0.074 Uiso 1 1 calc R U . . .
C15 C 0.04125(11) 0.32844(17) 0.07790(17) 0.0586(6) Uani 1 1 d . . . . .
C16 C 0.05981(14) 0.4131(2) 0.0507(2) 0.0767(9) Uani 1 1 d . . . . .
H16A H 0.038296 0.439212 -0.001873 0.092 Uiso 1 1 calc R U . . .
C17 C 0.10955(15) 0.4578(2) 0.1012(3) 0.0890(10) Uani 1 1 d . . . . .
H17A H 0.122217 0.514501 0.083403 0.107 Uiso 1 1 calc R U . . .
C18 C 0.14087(15) 0.4187(2) 0.1785(3) 0.0938(11) Uani 1 1 d . . . . .
H18A H 0.175062 0.448208 0.213688 0.113 Uiso 1 1 calc R U . . .
C19 C 0.12074(13) 0.3345(2) 0.2033(2) 0.0769(8) Uani 1 1 d . . . . .
H19A H 0.141794 0.307345 0.255640 0.092 Uiso 1 1 calc R U . . .
N3 N 0.07170(9) 0.29137(14) 0.15356(13) 0.0575(5) Uani 1 1 d . . . . .
C20 C 0.21452(10) 0.0613(2) 0.39376(16) 0.0687(7) Uani 1 1 d . . . . .
C21 C 0.24147(12) 0.1070(3) 0.3367(2) 0.0845(9) Uani 1 1 d . . . . .
H21A H 0.272100 0.150664 0.368852 0.101 Uiso 1 1 calc R U . . .
H21B H 0.256625 0.055648 0.312886 0.101 Uiso 1 1 calc R U . . .
H21C H 0.212627 0.143252 0.292665 0.101 Uiso 1 1 calc R U . . .
C22 C 0.19070(13) 0.1414(3) 0.43367(19) 0.0857(10) Uani 1 1 d . . . . .
H22A H 0.173967 0.111405 0.469208 0.103 Uiso 1 1 calc R U . . .
H22B H 0.221424 0.184635 0.466379 0.103 Uiso 1 1 calc R U . . .
H22C H 0.161736 0.178631 0.390475 0.103 Uiso 1 1 calc R U . . .
C23 C 0.26207(13) 0.0055(3) 0.4636(2) 0.1114(14) Uani 1 1 d . . . . .
H23A H 0.246263 -0.024059 0.500507 0.134 Uiso 1 1 calc R U . . .
H23B H 0.277534 -0.045102 0.439495 0.134 Uiso 1 1 calc R U . . .
H23C H 0.292224 0.050513 0.494725 0.134 Uiso 1 1 calc R U . . .
C24 C 0.13033(16) -0.2859(2) 0.3275(2) 0.0848(10) Uani 1 1 d . . . . .
C25 C 0.1886(2) -0.3215(3) 0.3323(4) 0.150(2) Uani 1 1 d . . . . .
H25A H 0.192109 -0.308991 0.279876 0.180 Uiso 1 1 calc R U . . .
H25B H 0.218555 -0.286936 0.376316 0.180 Uiso 1 1 calc R U . . .
H25C H 0.192142 -0.390947 0.343784 0.180 Uiso 1 1 calc R U . . .
C26 C 0.0854(3) -0.3464(3) 0.2587(4) 0.161(2) Uani 1 1 d . . . . .
H26A H 0.088579 -0.333275 0.206095 0.193 Uiso 1 1 calc R U . . .
H26B H 0.091953 -0.415334 0.271642 0.193 Uiso 1 1 calc R U . . .
H26C H 0.047556 -0.328769 0.254939 0.193 Uiso 1 1 calc R U . . .
C27 C 0.1258(3) -0.3059(3) 0.4092(4) 0.198(3) Uani 1 1 d . U . . .
H27A H 0.088971 -0.283684 0.407015 0.237 Uiso 1 1 calc R U . . .
H27C H 0.129518 -0.375427 0.420426 0.237 Uiso 1 1 calc R U . . .
H27B H 0.155930 -0.271416 0.452957 0.237 Uiso 1 1 calc R U . . .
O3 O -0.06161(9) 0.34347(14) 0.01673(14) 0.0798(6) Uani 1 1 d . . . . .
C28 C -0.07124(16) 0.3606(3) 0.0926(3) 0.1024(12) Uani 1 1 d . . . . .
H28A H -0.103141 0.404984 0.081067 0.123 Uiso 1 1 calc R U . . .
H28B H -0.079745 0.299162 0.112897 0.123 Uiso 1 1 calc R U . . .
H28C H -0.037247 0.389030 0.134216 0.123 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 O2 1.7769(7) . ?
Fe1 O1 1.9369(15) . ?
Fe1 N2 2.0105(18) . ?
Fe1 N1 2.0551(17) . ?
Fe1 N3 2.1115(19) . ?
O1 C1 1.323(3) . ?
C1 C6 1.408(3) . ?
C1 C2 1.412(3) . ?
C2 C3 1.384(4) . ?
C2 C20 1.530(4) . ?
C3 C4 1.395(4) . ?
C3 H3A 0.9300 . ?
C4 C5 1.385(3) . ?
C4 C24 1.540(4) . ?
C5 C6 1.386(3) . ?
C5 H5A 0.9300 . ?
C6 N1 1.424(2) . ?
N1 C7 1.284(3) . ?
C7 C8 1.449(3) . ?
C7 H7A 0.9300 . ?
C8 C9 1.397(3) . ?
C8 C13 1.424(3) . ?
C9 C10 1.375(4) . ?
C9 H9A 0.9300 . ?
C10 C11 1.370(5) . ?
C10 H10A 0.9300 . ?
C11 C12 1.356(4) . ?
C11 H11A 0.9300 . ?
C12 C13 1.431(3) . ?
C12 H12A 0.9300 . ?
C13 N2 1.374(3) . ?
N2 C14 1.434(3) . ?
C14 O3 1.450(3) . ?
C14 C15 1.503(4) . ?
C14 H14A 0.9800 . ?
C15 N3 1.333(3) . ?
C15 C16 1.389(3) . ?
C16 C17 1.359(5) . ?
C16 H16A 0.9300 . ?
C17 C18 1.369(5) . ?
C17 H17A 0.9300 . ?
C18 C19 1.383(4) . ?
C18 H18A 0.9300 . ?
C19 N3 1.335(3) . ?
C19 H19A 0.9300 . ?
C20 C21 1.528(4) . ?
C20 C22 1.529(4) . ?
C20 C23 1.532(4) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C27 1.486(5) . ?
C24 C25 1.514(5) . ?
C24 C26 1.525(6) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27C 0.9600 . ?
C27 H27B 0.9600 . ?
O3 C28 1.443(4) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?

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
O2 Fe1 O1 106.90(5) . . ?
O2 Fe1 N2 111.52(6) . . ?
O1 Fe1 N2 141.51(7) . . ?
O2 Fe1 N1 109.52(8) . . ?
O1 Fe1 N1 80.51(7) . . ?
N2 Fe1 N1 88.90(7) . . ?
O2 Fe1 N3 106.85(9) . . ?
O1 Fe1 N3 87.50(7) . . ?
N2 Fe1 N3 79.40(8) . . ?
N1 Fe1 N3 143.60(7) . . ?
Fe1 O2 Fe1 145.53(13) . 2 ?
C1 O1 Fe1 114.51(13) . . ?
O1 C1 C6 118.30(18) . . ?
O1 C1 C2 122.6(2) . . ?
C6 C1 C2 119.1(2) . . ?
C3 C2 C1 116.8(2) . . ?
C3 C2 C20 123.4(2) . . ?
C1 C2 C20 119.8(2) . . ?
C2 C3 C4 125.0(2) . . ?
C2 C3 H3A 117.5 . . ?
C4 C3 H3A 117.5 . . ?
C5 C4 C3 117.3(2) . . ?
C5 C4 C24 122.2(3) . . ?
C3 C4 C24 120.5(2) . . ?
C4 C5 C6 120.1(2) . . ?
C4 C5 H5A 120.0 . . ?
C6 C5 H5A 120.0 . . ?
C5 C6 C1 121.8(2) . . ?
C5 C6 N1 125.8(2) . . ?
C1 C6 N1 112.36(18) . . ?
C7 N1 C6 124.11(18) . . ?
C7 N1 Fe1 125.90(14) . . ?
C6 N1 Fe1 109.99(13) . . ?
N1 C7 C8 126.1(2) . . ?
N1 C7 H7A 117.0 . . ?
C8 C7 H7A 117.0 . . ?
C9 C8 C13 120.2(2) . . ?
C9 C8 C7 115.0(2) . . ?
C13 C8 C7 124.7(2) . . ?
C10 C9 C8 121.9(3) . . ?
C10 C9 H9A 119.0 . . ?
C8 C9 H9A 119.0 . . ?
C9 C10 C11 118.3(3) . . ?
C9 C10 H10A 120.9 . . ?
C11 C10 H10A 120.9 . . ?
C12 C11 C10 122.2(3) . . ?
C12 C11 H11A 118.9 . . ?
C10 C11 H11A 118.9 . . ?
C11 C12 C13 121.8(3) . . ?
C11 C12 H12A 119.1 . . ?
C13 C12 H12A 119.1 . . ?
N2 C13 C8 121.98(19) . . ?
N2 C13 C12 122.4(2) . . ?
C8 C13 C12 115.6(2) . . ?
C13 N2 C14 117.42(19) . . ?
C13 N2 Fe1 126.46(14) . . ?
C14 N2 Fe1 115.68(16) . . ?
N2 C14 O3 115.6(2) . . ?
N2 C14 C15 110.46(19) . . ?
O3 C14 C15 108.3(2) . . ?
N2 C14 H14A 107.4 . . ?
O3 C14 H14A 107.4 . . ?
C15 C14 H14A 107.4 . . ?
N3 C15 C16 120.3(3) . . ?
N3 C15 C14 117.1(2) . . ?
C16 C15 C14 122.6(2) . . ?
C17 C16 C15 119.8(3) . . ?
C17 C16 H16A 120.1 . . ?
C15 C16 H16A 120.1 . . ?
C16 C17 C18 119.6(3) . . ?
C16 C17 H17A 120.2 . . ?
C18 C17 H17A 120.2 . . ?
C17 C18 C19 118.8(3) . . ?
C17 C18 H18A 120.6 . . ?
C19 C18 H18A 120.6 . . ?
N3 C19 C18 121.3(3) . . ?
N3 C19 H19A 119.4 . . ?
C18 C19 H19A 119.4 . . ?
C19 N3 C15 120.3(2) . . ?
C19 N3 Fe1 125.87(18) . . ?
C15 N3 Fe1 113.86(17) . . ?
C21 C20 C2 109.1(2) . . ?
C21 C20 C22 110.7(3) . . ?
C2 C20 C22 109.7(2) . . ?
C21 C20 C23 107.7(2) . . ?
C2 C20 C23 111.1(3) . . ?
C22 C20 C23 108.5(3) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C27 C24 C25 108.6(4) . . ?
C27 C24 C26 109.8(4) . . ?
C25 C24 C26 106.2(4) . . ?
C27 C24 C4 109.2(3) . . ?
C25 C24 C4 110.7(3) . . ?
C26 C24 C4 112.2(3) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27C C27 H27B 109.5 . . ?
C28 O3 C14 114.5(2) . . ?
O3 C28 H28A 109.5 . . ?
O3 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O3 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?

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 Fe1 O2 Fe1 -77.52(5) . . . 2 ?
N2 Fe1 O2 Fe1 104.94(6) . . . 2 ?
N1 Fe1 O2 Fe1 8.18(5) . . . 2 ?
N3 Fe1 O2 Fe1 -170.07(6) . . . 2 ?
Fe1 O1 C1 C6 16.1(2) . . . . ?
Fe1 O1 C1 C2 -165.70(17) . . . . ?
O1 C1 C2 C3 -176.3(2) . . . . ?
C6 C1 C2 C3 1.8(3) . . . . ?
O1 C1 C2 C20 3.4(3) . . . . ?
C6 C1 C2 C20 -178.4(2) . . . . ?
C1 C2 C3 C4 0.3(4) . . . . ?
C20 C2 C3 C4 -179.5(2) . . . . ?
C2 C3 C4 C5 -2.6(4) . . . . ?
C2 C3 C4 C24 177.4(3) . . . . ?
C3 C4 C5 C6 2.7(4) . . . . ?
C24 C4 C5 C6 -177.3(2) . . . . ?
C4 C5 C6 C1 -0.6(3) . . . . ?
C4 C5 C6 N1 176.1(2) . . . . ?
O1 C1 C6 C5 176.5(2) . . . . ?
C2 C1 C6 C5 -1.7(3) . . . . ?
O1 C1 C6 N1 -0.6(3) . . . . ?
C2 C1 C6 N1 -178.83(18) . . . . ?
C5 C6 N1 C7 -10.7(3) . . . . ?
C1 C6 N1 C7 166.3(2) . . . . ?
C5 C6 N1 Fe1 169.16(18) . . . . ?
C1 C6 N1 Fe1 -13.8(2) . . . . ?
C6 N1 C7 C8 -173.2(2) . . . . ?
Fe1 N1 C7 C8 6.9(3) . . . . ?
N1 C7 C8 C9 -175.2(2) . . . . ?
N1 C7 C8 C13 9.7(4) . . . . ?
C13 C8 C9 C10 -0.3(4) . . . . ?
C7 C8 C9 C10 -175.6(2) . . . . ?
C8 C9 C10 C11 0.0(4) . . . . ?
C9 C10 C11 C12 -0.1(5) . . . . ?
C10 C11 C12 C13 0.5(4) . . . . ?
C9 C8 C13 N2 -177.8(2) . . . . ?
C7 C8 C13 N2 -3.0(3) . . . . ?
C9 C8 C13 C12 0.6(3) . . . . ?
C7 C8 C13 C12 175.5(2) . . . . ?
C11 C12 C13 N2 177.7(2) . . . . ?
C11 C12 C13 C8 -0.7(4) . . . . ?
C8 C13 N2 C14 168.3(2) . . . . ?
C12 C13 N2 C14 -10.1(3) . . . . ?
C8 C13 N2 Fe1 -19.8(3) . . . . ?
C12 C13 N2 Fe1 161.88(17) . . . . ?
C13 N2 C14 O3 70.3(3) . . . . ?
Fe1 N2 C14 O3 -102.6(2) . . . . ?
C13 N2 C14 C15 -166.2(2) . . . . ?
Fe1 N2 C14 C15 20.9(3) . . . . ?
N2 C14 C15 N3 -14.0(3) . . . . ?
O3 C14 C15 N3 113.6(2) . . . . ?
N2 C14 C15 C16 168.6(2) . . . . ?
O3 C14 C15 C16 -63.8(3) . . . . ?
N3 C15 C16 C17 0.6(4) . . . . ?
C14 C15 C16 C17 178.0(3) . . . . ?
C15 C16 C17 C18 0.0(5) . . . . ?
C16 C17 C18 C19 -0.3(5) . . . . ?
C17 C18 C19 N3 -0.1(5) . . . . ?
C18 C19 N3 C15 0.8(4) . . . . ?
C18 C19 N3 Fe1 -178.8(2) . . . . ?
C16 C15 N3 C19 -1.0(4) . . . . ?
C14 C15 N3 C19 -178.6(2) . . . . ?
C16 C15 N3 Fe1 178.6(2) . . . . ?
C14 C15 N3 Fe1 1.1(3) . . . . ?
C3 C2 C20 C21 115.9(3) . . . . ?
C1 C2 C20 C21 -63.8(3) . . . . ?
C3 C2 C20 C22 -122.7(3) . . . . ?
C1 C2 C20 C22 57.5(3) . . . . ?
C3 C2 C20 C23 -2.7(4) . . . . ?
C1 C2 C20 C23 177.5(2) . . . . ?
C5 C4 C24 C27 -109.1(4) . . . . ?
C3 C4 C24 C27 70.9(5) . . . . ?
C5 C4 C24 C25 131.4(4) . . . . ?
C3 C4 C24 C25 -48.6(4) . . . . ?
C5 C4 C24 C26 12.9(5) . . . . ?
C3 C4 C24 C26 -167.1(4) . . . . ?
N2 C14 O3 C28 54.8(3) . . . . ?
C15 C14 O3 C28 -69.7(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C12 H12A O3 0.93 2.41 3.006(4) 121.8 .

_refine_diff_density_max         0.373
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.056


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
