# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1548387'
_audit_update_record             
;
2017-05-07 deposited with the CCDC.
2017-08-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H22 Fe N4 O2'
_chemical_formula_weight         370.24

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'
Fe Fe 0.3463 0.8444 '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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pbca

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.883(2)
_cell_length_b                   7.1179(7)
_cell_length_c                   23.095(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3268.5(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    4242
_cell_measurement_theta_min      6.324
_cell_measurement_theta_max      46.948

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1552
_exptl_absorpt_coefficient_mu    0.941
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9732
_exptl_absorpt_correction_T_max  0.9824
_exptl_absorpt_process_details   '(North et al., 1968)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            27581
_diffrn_reflns_av_R_equivalents  0.1384
_diffrn_reflns_av_sigmaI/netI    0.1203
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.17
_diffrn_reflns_theta_max         28.39
_reflns_number_total             4090
_reflns_number_gt                1890
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0524P)²+3.9957P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4090
_refine_ls_number_parameters     218
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2015
_refine_ls_R_factor_gt           0.0796
_refine_ls_wR_factor_ref         0.1648
_refine_ls_wR_factor_gt          0.1290
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.87037(3) 0.33244(9) 0.49255(2) 0.0353(2) Uani 1 1 d . . .
O1 O 0.9415(2) 0.0270(7) 0.6108(2) 0.0978(17) Uani 1 1 d . . .
O2 O 0.8323(2) 0.0393(7) 0.62615(19) 0.0838(14) Uani 1 1 d . . .
H2A H 0.8397 -0.0369 0.6520 0.126 Uiso 1 1 calc R . .
C1 C 0.9351(3) 0.3964(8) 0.5577(2) 0.0508(15) Uani 1 1 d . . .
H1 H 0.9825 0.3593 0.5599 0.061 Uiso 1 1 calc R . .
C2 C 0.9104(4) 0.5626(8) 0.5334(2) 0.0640(17) Uani 1 1 d . . .
H2 H 0.9374 0.6613 0.5151 0.077 Uiso 1 1 calc R . .
C3 C 0.8396(3) 0.5628(8) 0.5395(2) 0.0599(16) Uani 1 1 d . . .
H3 H 0.8089 0.6613 0.5260 0.072 Uiso 1 1 calc R . .
C4 C 0.8209(3) 0.3943(8) 0.56734(19) 0.0422(13) Uani 1 1 d . . .
H4 H 0.7750 0.3560 0.5773 0.051 Uiso 1 1 calc R . .
C5 C 0.8800(2) 0.2921(6) 0.57910(17) 0.0326(11) Uani 1 1 d . . .
C6 C 0.8064(3) 0.2206(12) 0.4342(3) 0.0663(19) Uani 1 1 d . . .
H6 H 0.7572 0.2196 0.4373 0.080 Uiso 1 1 calc R . .
C7 C 0.8432(5) 0.3534(9) 0.4080(2) 0.074(2) Uani 1 1 d . . .
H7 H 0.8255 0.4664 0.3891 0.089 Uiso 1 1 calc R . .
C8 C 0.9089(5) 0.3050(17) 0.4119(3) 0.100(3) Uani 1 1 d . . .
H8 H 0.9469 0.3762 0.3960 0.120 Uiso 1 1 calc R . .
C9 C 0.8480(6) 0.0884(10) 0.4551(3) 0.095(3) Uani 1 1 d . . .
H9 H 0.8346 -0.0272 0.4750 0.114 Uiso 1 1 calc R . .
C10 C 0.9132(5) 0.1399(18) 0.4407(4) 0.123(5) Uani 1 1 d . . .
H10 H 0.9542 0.0682 0.4487 0.147 Uiso 1 1 calc R . .
C11 C 0.8882(3) 0.1046(8) 0.6070(2) 0.0556(15) Uani 1 1 d . . .
N1 N 0.8659(2) 0.7769(6) 0.70383(16) 0.0489(11) Uani 1 1 d . . .
N2 N 0.8155(2) 0.5262(7) 0.7588(2) 0.0571(13) Uani 1 1 d . . .
N3 N 0.9371(2) 0.5427(7) 0.74970(19) 0.0550(13) Uani 1 1 d . . .
N4 N 0.8781(2) 0.7728(6) 0.80787(16) 0.0492(11) Uani 1 1 d . . .
C12 C 0.8095(3) 0.6468(8) 0.7093(2) 0.0612(17) Uani 1 1 d . . .
H12A H 0.7681 0.7182 0.7123 0.073 Uiso 1 1 calc R . .
H12B H 0.8068 0.5704 0.6746 0.073 Uiso 1 1 calc R . .
C13 C 0.8711(3) 0.8882(7) 0.7573(2) 0.0588(15) Uani 1 1 d . . .
H13A H 0.9096 0.9713 0.7545 0.071 Uiso 1 1 calc R . .
H13B H 0.8311 0.9654 0.7613 0.071 Uiso 1 1 calc R . .
C14 C 0.9277(3) 0.6661(8) 0.6991(2) 0.0628(17) Uani 1 1 d . . .
H14A H 0.9659 0.7502 0.6958 0.075 Uiso 1 1 calc R . .
H14B H 0.9258 0.5902 0.6643 0.075 Uiso 1 1 calc R . .
C15 C 0.9384(3) 0.6604(8) 0.8013(2) 0.0598(16) Uani 1 1 d . . .
H15A H 0.9436 0.5810 0.8351 0.072 Uiso 1 1 calc R . .
H15B H 0.9771 0.7431 0.7994 0.072 Uiso 1 1 calc R . .
C16 C 0.8207(3) 0.6454(9) 0.8101(2) 0.0646(18) Uani 1 1 d . . .
H16A H 0.7798 0.7185 0.8140 0.077 Uiso 1 1 calc R . .
H16B H 0.8247 0.5663 0.8442 0.077 Uiso 1 1 calc R . .
C17 C 0.8779(3) 0.4218(7) 0.7536(2) 0.0642(16) Uani 1 1 d . . .
H17A H 0.8758 0.3431 0.7194 0.077 Uiso 1 1 calc R . .
H17B H 0.8826 0.3400 0.7870 0.077 Uiso 1 1 calc R . .


_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 C9 1.991(6) . ?
Fe1 C10 2.009(6) . ?
Fe1 C6 2.016(5) . ?
Fe1 C8 2.025(6) . ?
Fe1 C5 2.028(4) . ?
Fe1 C7 2.031(5) . ?
Fe1 C1 2.032(5) . ?
Fe1 C4 2.036(5) . ?
Fe1 C2 2.052(5) . ?
Fe1 C3 2.058(5) . ?
O1 C11 1.198(6) . ?
O2 C11 1.285(6) . ?
O2 H2A 0.8200 . ?
C1 C2 1.398(7) . ?
C1 C5 1.412(6) . ?
C1 H1 0.9800 . ?
C2 C3 1.416(8) . ?
C2 H2 0.9800 . ?
C3 C4 1.411(7) . ?
C3 H3 0.9800 . ?
C4 C5 1.408(6) . ?
C4 H4 0.9800 . ?
C5 C11 1.491(7) . ?
C6 C7 1.340(8) . ?
C6 C9 1.343(9) . ?
C6 H6 0.9800 . ?
C7 C8 1.354(10) . ?
C7 H7 0.9800 . ?
C8 C10 1.354(11) . ?
C8 H8 0.9800 . ?
C9 C10 1.387(12) . ?
C9 H9 0.9800 . ?
C10 H10 0.9800 . ?
N1 C12 1.460(6) . ?
N1 C14 1.463(6) . ?
N1 C13 1.471(6) . ?
N2 C12 1.434(7) . ?
N2 C17 1.452(6) . ?
N2 C16 1.463(7) . ?
N3 C15 1.457(6) . ?
N3 C17 1.461(6) . ?
N3 C14 1.473(7) . ?
N4 C13 1.434(6) . ?
N4 C15 1.450(6) . ?
N4 C16 1.458(7) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?

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
C9 Fe1 C10 40.6(3) . . ?
C9 Fe1 C6 39.1(3) . . ?
C10 Fe1 C6 66.4(3) . . ?
C9 Fe1 C8 66.5(3) . . ?
C10 Fe1 C8 39.2(3) . . ?
C6 Fe1 C8 65.5(2) . . ?
C9 Fe1 C5 109.0(2) . . ?
C10 Fe1 C5 116.8(3) . . ?
C6 Fe1 C5 131.5(3) . . ?
C8 Fe1 C5 149.0(4) . . ?
C9 Fe1 C7 65.6(3) . . ?
C10 Fe1 C7 65.8(3) . . ?
C6 Fe1 C7 38.7(2) . . ?
C8 Fe1 C7 39.0(3) . . ?
C5 Fe1 C7 169.3(3) . . ?
C9 Fe1 C1 131.2(3) . . ?
C10 Fe1 C1 109.0(3) . . ?
C6 Fe1 C1 169.4(3) . . ?
C8 Fe1 C1 117.6(3) . . ?
C5 Fe1 C1 40.71(18) . . ?
C7 Fe1 C1 149.7(3) . . ?
C9 Fe1 C4 116.7(3) . . ?
C10 Fe1 C4 149.1(5) . . ?
C6 Fe1 C4 110.3(2) . . ?
C8 Fe1 C4 170.0(4) . . ?
C5 Fe1 C4 40.54(18) . . ?
C7 Fe1 C4 132.2(3) . . ?
C1 Fe1 C4 68.2(2) . . ?
C9 Fe1 C2 169.5(4) . . ?
C10 Fe1 C2 130.9(4) . . ?
C6 Fe1 C2 150.2(3) . . ?
C8 Fe1 C2 110.7(3) . . ?
C5 Fe1 C2 67.9(2) . . ?
C7 Fe1 C2 119.1(3) . . ?
C1 Fe1 C2 40.0(2) . . ?
C4 Fe1 C2 67.9(2) . . ?
C9 Fe1 C3 149.0(4) . . ?
C10 Fe1 C3 169.5(5) . . ?
C6 Fe1 C3 118.6(3) . . ?
C8 Fe1 C3 132.4(4) . . ?
C5 Fe1 C3 67.80(19) . . ?
C7 Fe1 C3 111.6(2) . . ?
C1 Fe1 C3 67.7(2) . . ?
C4 Fe1 C3 40.3(2) . . ?
C2 Fe1 C3 40.3(2) . . ?
C11 O2 H2A 109.5 . . ?
C2 C1 C5 108.2(5) . . ?
C2 C1 Fe1 70.7(3) . . ?
C5 C1 Fe1 69.5(3) . . ?
C2 C1 H1 125.9 . . ?
C5 C1 H1 125.9 . . ?
Fe1 C1 H1 125.9 . . ?
C1 C2 C3 108.1(5) . . ?
C1 C2 Fe1 69.2(3) . . ?
C3 C2 Fe1 70.1(3) . . ?
C1 C2 H2 126.0 . . ?
C3 C2 H2 126.0 . . ?
Fe1 C2 H2 126.0 . . ?
C4 C3 C2 107.8(5) . . ?
C4 C3 Fe1 69.0(3) . . ?
C2 C3 Fe1 69.6(3) . . ?
C4 C3 H3 126.1 . . ?
C2 C3 H3 126.1 . . ?
Fe1 C3 H3 126.1 . . ?
C5 C4 C3 107.9(5) . . ?
C5 C4 Fe1 69.5(2) . . ?
C3 C4 Fe1 70.7(3) . . ?
C5 C4 H4 126.0 . . ?
C3 C4 H4 126.0 . . ?
Fe1 C4 H4 126.0 . . ?
C4 C5 C1 107.9(4) . . ?
C4 C5 C11 129.6(5) . . ?
C1 C5 C11 122.4(5) . . ?
C4 C5 Fe1 70.0(2) . . ?
C1 C5 Fe1 69.8(3) . . ?
C11 C5 Fe1 124.2(3) . . ?
C7 C6 C9 108.7(6) . . ?
C7 C6 Fe1 71.3(3) . . ?
C9 C6 Fe1 69.4(4) . . ?
C7 C6 H6 125.7 . . ?
C9 C6 H6 125.7 . . ?
Fe1 C6 H6 125.7 . . ?
C6 C7 C8 108.5(7) . . ?
C6 C7 Fe1 70.1(3) . . ?
C8 C7 Fe1 70.2(4) . . ?
C6 C7 H7 125.7 . . ?
C8 C7 H7 125.7 . . ?
Fe1 C7 H7 125.7 . . ?
C10 C8 C7 108.3(8) . . ?
C10 C8 Fe1 69.8(4) . . ?
C7 C8 Fe1 70.8(4) . . ?
C10 C8 H8 125.9 . . ?
C7 C8 H8 125.9 . . ?
Fe1 C8 H8 125.9 . . ?
C6 C9 C10 107.7(7) . . ?
C6 C9 Fe1 71.5(4) . . ?
C10 C9 Fe1 70.4(4) . . ?
C6 C9 H9 126.1 . . ?
C10 C9 H9 126.1 . . ?
Fe1 C9 H9 126.1 . . ?
C8 C10 C9 106.8(7) . . ?
C8 C10 Fe1 71.0(4) . . ?
C9 C10 Fe1 69.0(4) . . ?
C8 C10 H10 126.6 . . ?
C9 C10 H10 126.6 . . ?
Fe1 C10 H10 126.6 . . ?
O1 C11 O2 125.0(6) . . ?
O1 C11 C5 122.8(6) . . ?
O2 C11 C5 112.2(5) . . ?
C12 N1 C14 108.0(4) . . ?
C12 N1 C13 108.8(4) . . ?
C14 N1 C13 107.1(4) . . ?
C12 N2 C17 108.2(4) . . ?
C12 N2 C16 107.7(5) . . ?
C17 N2 C16 107.6(4) . . ?
C15 N3 C17 107.6(4) . . ?
C15 N3 C14 107.9(5) . . ?
C17 N3 C14 107.3(4) . . ?
C13 N4 C15 108.1(4) . . ?
C13 N4 C16 108.0(4) . . ?
C15 N4 C16 107.9(4) . . ?
N2 C12 N1 112.7(4) . . ?
N2 C12 H12A 109.1 . . ?
N1 C12 H12A 109.1 . . ?
N2 C12 H12B 109.1 . . ?
N1 C12 H12B 109.1 . . ?
H12A C12 H12B 107.8 . . ?
N4 C13 N1 112.5(4) . . ?
N4 C13 H13A 109.1 . . ?
N1 C13 H13A 109.1 . . ?
N4 C13 H13B 109.1 . . ?
N1 C13 H13B 109.1 . . ?
H13A C13 H13B 107.8 . . ?
N1 C14 N3 111.7(4) . . ?
N1 C14 H14A 109.3 . . ?
N3 C14 H14A 109.3 . . ?
N1 C14 H14B 109.3 . . ?
N3 C14 H14B 109.3 . . ?
H14A C14 H14B 107.9 . . ?
N4 C15 N3 112.9(4) . . ?
N4 C15 H15A 109.0 . . ?
N3 C15 H15A 109.0 . . ?
N4 C15 H15B 109.0 . . ?
N3 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
N4 C16 N2 112.8(4) . . ?
N4 C16 H16A 109.0 . . ?
N2 C16 H16A 109.0 . . ?
N4 C16 H16B 109.0 . . ?
N2 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
N2 C17 N3 113.1(4) . . ?
N2 C17 H17A 109.0 . . ?
N3 C17 H17A 109.0 . . ?
N2 C17 H17B 109.0 . . ?
N3 C17 H17B 109.0 . . ?
H17A C17 H17B 107.8 . . ?

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
C9 Fe1 C1 C2 171.7(5) . . . . ?
C10 Fe1 C1 C2 131.7(6) . . . . ?
C6 Fe1 C1 C2 -165.4(11) . . . . ?
C8 Fe1 C1 C2 89.8(5) . . . . ?
C5 Fe1 C1 C2 -119.0(5) . . . . ?
C7 Fe1 C1 C2 57.4(6) . . . . ?
C4 Fe1 C1 C2 -81.2(4) . . . . ?
C3 Fe1 C1 C2 -37.6(3) . . . . ?
C9 Fe1 C1 C5 -69.3(5) . . . . ?
C10 Fe1 C1 C5 -109.3(6) . . . . ?
C6 Fe1 C1 C5 -46.4(13) . . . . ?
C8 Fe1 C1 C5 -151.2(5) . . . . ?
C7 Fe1 C1 C5 176.4(5) . . . . ?
C4 Fe1 C1 C5 37.8(3) . . . . ?
C2 Fe1 C1 C5 119.0(5) . . . . ?
C3 Fe1 C1 C5 81.4(3) . . . . ?
C5 C1 C2 C3 0.0(6) . . . . ?
Fe1 C1 C2 C3 59.6(4) . . . . ?
C5 C1 C2 Fe1 -59.6(3) . . . . ?
C9 Fe1 C2 C1 -36.5(15) . . . . ?
C10 Fe1 C2 C1 -68.9(6) . . . . ?
C6 Fe1 C2 C1 174.6(4) . . . . ?
C8 Fe1 C2 C1 -108.7(5) . . . . ?
C5 Fe1 C2 C1 38.0(3) . . . . ?
C7 Fe1 C2 C1 -150.9(4) . . . . ?
C4 Fe1 C2 C1 81.9(3) . . . . ?
C3 Fe1 C2 C1 119.3(5) . . . . ?
C9 Fe1 C2 C3 -155.8(13) . . . . ?
C10 Fe1 C2 C3 171.7(5) . . . . ?
C6 Fe1 C2 C3 55.3(6) . . . . ?
C8 Fe1 C2 C3 132.0(5) . . . . ?
C5 Fe1 C2 C3 -81.3(3) . . . . ?
C7 Fe1 C2 C3 89.7(4) . . . . ?
C1 Fe1 C2 C3 -119.3(5) . . . . ?
C4 Fe1 C2 C3 -37.4(3) . . . . ?
C1 C2 C3 C4 -0.5(6) . . . . ?
Fe1 C2 C3 C4 58.6(3) . . . . ?
C1 C2 C3 Fe1 -59.0(4) . . . . ?
C9 Fe1 C3 C4 52.2(6) . . . . ?
C10 Fe1 C3 C4 -155.9(14) . . . . ?
C6 Fe1 C3 C4 88.3(4) . . . . ?
C8 Fe1 C3 C4 170.1(4) . . . . ?
C5 Fe1 C3 C4 -38.0(3) . . . . ?
C7 Fe1 C3 C4 130.5(4) . . . . ?
C1 Fe1 C3 C4 -82.2(3) . . . . ?
C2 Fe1 C3 C4 -119.5(5) . . . . ?
C9 Fe1 C3 C2 171.7(5) . . . . ?
C10 Fe1 C3 C2 -36.4(16) . . . . ?
C6 Fe1 C3 C2 -152.2(4) . . . . ?
C8 Fe1 C3 C2 -70.3(5) . . . . ?
C5 Fe1 C3 C2 81.5(3) . . . . ?
C7 Fe1 C3 C2 -110.0(4) . . . . ?
C1 Fe1 C3 C2 37.3(3) . . . . ?
C4 Fe1 C3 C2 119.5(5) . . . . ?
C2 C3 C4 C5 0.8(6) . . . . ?
Fe1 C3 C4 C5 59.7(3) . . . . ?
C2 C3 C4 Fe1 -59.0(4) . . . . ?
C9 Fe1 C4 C5 88.4(4) . . . . ?
C10 Fe1 C4 C5 53.0(6) . . . . ?
C6 Fe1 C4 C5 130.8(4) . . . . ?
C8 Fe1 C4 C5 -165.4(14) . . . . ?
C7 Fe1 C4 C5 168.8(3) . . . . ?
C1 Fe1 C4 C5 -37.9(3) . . . . ?
C2 Fe1 C4 C5 -81.3(3) . . . . ?
C3 Fe1 C4 C5 -118.6(4) . . . . ?
C9 Fe1 C4 C3 -152.9(4) . . . . ?
C10 Fe1 C4 C3 171.6(6) . . . . ?
C6 Fe1 C4 C3 -110.6(4) . . . . ?
C8 Fe1 C4 C3 -46.8(16) . . . . ?
C5 Fe1 C4 C3 118.6(4) . . . . ?
C7 Fe1 C4 C3 -72.6(5) . . . . ?
C1 Fe1 C4 C3 80.7(4) . . . . ?
C2 Fe1 C4 C3 37.4(3) . . . . ?
C3 C4 C5 C1 -0.8(5) . . . . ?
Fe1 C4 C5 C1 59.7(3) . . . . ?
C3 C4 C5 C11 -178.9(4) . . . . ?
Fe1 C4 C5 C11 -118.4(5) . . . . ?
C3 C4 C5 Fe1 -60.5(3) . . . . ?
C2 C1 C5 C4 0.5(5) . . . . ?
Fe1 C1 C5 C4 -59.9(3) . . . . ?
C2 C1 C5 C11 178.8(4) . . . . ?
Fe1 C1 C5 C11 118.4(4) . . . . ?
C2 C1 C5 Fe1 60.4(3) . . . . ?
C9 Fe1 C5 C4 -109.2(4) . . . . ?
C10 Fe1 C5 C4 -152.6(5) . . . . ?
C6 Fe1 C5 C4 -71.4(4) . . . . ?
C8 Fe1 C5 C4 175.1(6) . . . . ?
C7 Fe1 C5 C4 -51.1(13) . . . . ?
C1 Fe1 C5 C4 118.9(4) . . . . ?
C2 Fe1 C5 C4 81.5(3) . . . . ?
C3 Fe1 C5 C4 37.8(3) . . . . ?
C9 Fe1 C5 C1 131.9(5) . . . . ?
C10 Fe1 C5 C1 88.5(5) . . . . ?
C6 Fe1 C5 C1 169.7(4) . . . . ?
C8 Fe1 C5 C1 56.2(6) . . . . ?
C7 Fe1 C5 C1 -170.0(12) . . . . ?
C4 Fe1 C5 C1 -118.9(4) . . . . ?
C2 Fe1 C5 C1 -37.4(3) . . . . ?
C3 Fe1 C5 C1 -81.1(3) . . . . ?
C9 Fe1 C5 C11 15.8(6) . . . . ?
C10 Fe1 C5 C11 -27.7(7) . . . . ?
C6 Fe1 C5 C11 53.6(6) . . . . ?
C8 Fe1 C5 C11 -59.9(8) . . . . ?
C7 Fe1 C5 C11 73.8(14) . . . . ?
C1 Fe1 C5 C11 -116.2(6) . . . . ?
C4 Fe1 C5 C11 124.9(6) . . . . ?
C2 Fe1 C5 C11 -153.6(5) . . . . ?
C3 Fe1 C5 C11 162.8(5) . . . . ?
C9 Fe1 C6 C7 -119.2(6) . . . . ?
C10 Fe1 C6 C7 -80.2(5) . . . . ?
C8 Fe1 C6 C7 -37.1(5) . . . . ?
C5 Fe1 C6 C7 174.1(4) . . . . ?
C1 Fe1 C6 C7 -146.8(12) . . . . ?
C4 Fe1 C6 C7 133.1(4) . . . . ?
C2 Fe1 C6 C7 52.2(6) . . . . ?
C3 Fe1 C6 C7 89.5(5) . . . . ?
C10 Fe1 C6 C9 39.1(5) . . . . ?
C8 Fe1 C6 C9 82.2(5) . . . . ?
C5 Fe1 C6 C9 -66.6(6) . . . . ?
C7 Fe1 C6 C9 119.2(6) . . . . ?
C1 Fe1 C6 C9 -27.6(14) . . . . ?
C4 Fe1 C6 C9 -107.7(5) . . . . ?
C2 Fe1 C6 C9 171.4(5) . . . . ?
C3 Fe1 C6 C9 -151.3(5) . . . . ?
C9 C6 C7 C8 0.4(7) . . . . ?
Fe1 C6 C7 C8 59.9(4) . . . . ?
C9 C6 C7 Fe1 -59.6(4) . . . . ?
C9 Fe1 C7 C6 37.2(4) . . . . ?
C10 Fe1 C7 C6 81.9(6) . . . . ?
C8 Fe1 C7 C6 119.3(7) . . . . ?
C5 Fe1 C7 C6 -24.5(15) . . . . ?
C1 Fe1 C7 C6 168.4(5) . . . . ?
C4 Fe1 C7 C6 -67.6(5) . . . . ?
C2 Fe1 C7 C6 -153.3(4) . . . . ?
C3 Fe1 C7 C6 -109.2(5) . . . . ?
C9 Fe1 C7 C8 -82.1(5) . . . . ?
C10 Fe1 C7 C8 -37.4(5) . . . . ?
C6 Fe1 C7 C8 -119.3(7) . . . . ?
C5 Fe1 C7 C8 -143.8(13) . . . . ?
C1 Fe1 C7 C8 49.1(8) . . . . ?
C4 Fe1 C7 C8 173.1(5) . . . . ?
C2 Fe1 C7 C8 87.4(6) . . . . ?
C3 Fe1 C7 C8 131.5(6) . . . . ?
C6 C7 C8 C10 0.1(8) . . . . ?
Fe1 C7 C8 C10 59.9(5) . . . . ?
C6 C7 C8 Fe1 -59.8(4) . . . . ?
C9 Fe1 C8 C10 -39.0(5) . . . . ?
C6 Fe1 C8 C10 -82.1(6) . . . . ?
C5 Fe1 C8 C10 48.9(8) . . . . ?
C7 Fe1 C8 C10 -118.8(7) . . . . ?
C1 Fe1 C8 C10 86.6(6) . . . . ?
C4 Fe1 C8 C10 -149.7(14) . . . . ?
C2 Fe1 C8 C10 130.1(6) . . . . ?
C3 Fe1 C8 C10 170.7(5) . . . . ?
C9 Fe1 C8 C7 79.8(5) . . . . ?
C10 Fe1 C8 C7 118.8(7) . . . . ?
C6 Fe1 C8 C7 36.8(4) . . . . ?
C5 Fe1 C8 C7 167.7(4) . . . . ?
C1 Fe1 C8 C7 -154.5(4) . . . . ?
C4 Fe1 C8 C7 -30.8(18) . . . . ?
C2 Fe1 C8 C7 -111.1(5) . . . . ?
C3 Fe1 C8 C7 -70.5(6) . . . . ?
C7 C6 C9 C10 -0.7(7) . . . . ?
Fe1 C6 C9 C10 -61.4(5) . . . . ?
C7 C6 C9 Fe1 60.7(4) . . . . ?
C10 Fe1 C9 C6 -117.4(7) . . . . ?
C8 Fe1 C9 C6 -79.6(5) . . . . ?
C5 Fe1 C9 C6 133.3(4) . . . . ?
C7 Fe1 C9 C6 -36.8(4) . . . . ?
C1 Fe1 C9 C6 173.5(4) . . . . ?
C4 Fe1 C9 C6 89.9(5) . . . . ?
C2 Fe1 C9 C6 -155.9(12) . . . . ?
C3 Fe1 C9 C6 55.0(7) . . . . ?
C6 Fe1 C9 C10 117.4(7) . . . . ?
C8 Fe1 C9 C10 37.8(4) . . . . ?
C5 Fe1 C9 C10 -109.3(6) . . . . ?
C7 Fe1 C9 C10 80.6(5) . . . . ?
C1 Fe1 C9 C10 -69.1(6) . . . . ?
C4 Fe1 C9 C10 -152.7(5) . . . . ?
C2 Fe1 C9 C10 -38.5(16) . . . . ?
C3 Fe1 C9 C10 172.4(5) . . . . ?
C7 C8 C10 C9 -0.5(8) . . . . ?
Fe1 C8 C10 C9 60.0(5) . . . . ?
C7 C8 C10 Fe1 -60.6(5) . . . . ?
C6 C9 C10 C8 0.8(8) . . . . ?
Fe1 C9 C10 C8 -61.3(5) . . . . ?
C6 C9 C10 Fe1 62.1(5) . . . . ?
C9 Fe1 C10 C8 117.4(7) . . . . ?
C6 Fe1 C10 C8 79.7(5) . . . . ?
C5 Fe1 C10 C8 -154.3(5) . . . . ?
C7 Fe1 C10 C8 37.2(5) . . . . ?
C1 Fe1 C10 C8 -110.7(6) . . . . ?
C4 Fe1 C10 C8 170.2(5) . . . . ?
C2 Fe1 C10 C8 -71.2(6) . . . . ?
C3 Fe1 C10 C8 -40.7(16) . . . . ?
C6 Fe1 C10 C9 -37.7(4) . . . . ?
C8 Fe1 C10 C9 -117.4(7) . . . . ?
C5 Fe1 C10 C9 88.4(5) . . . . ?
C7 Fe1 C10 C9 -80.2(5) . . . . ?
C1 Fe1 C10 C9 132.0(5) . . . . ?
C4 Fe1 C10 C9 52.8(7) . . . . ?
C2 Fe1 C10 C9 171.4(4) . . . . ?
C3 Fe1 C10 C9 -158.1(13) . . . . ?
C4 C5 C11 O1 174.6(5) . . . . ?
C1 C5 C11 O1 -3.3(8) . . . . ?
Fe1 C5 C11 O1 83.1(6) . . . . ?
C4 C5 C11 O2 -5.8(7) . . . . ?
C1 C5 C11 O2 176.3(4) . . . . ?
Fe1 C5 C11 O2 -97.3(5) . . . . ?
C17 N2 C12 N1 -58.4(6) . . . . ?
C16 N2 C12 N1 57.7(6) . . . . ?
C14 N1 C12 N2 59.0(6) . . . . ?
C13 N1 C12 N2 -56.9(6) . . . . ?
C15 N4 C13 N1 59.4(6) . . . . ?
C16 N4 C13 N1 -57.1(6) . . . . ?
C12 N1 C13 N4 56.5(6) . . . . ?
C14 N1 C13 N4 -60.0(6) . . . . ?
C12 N1 C14 N3 -58.4(5) . . . . ?
C13 N1 C14 N3 58.6(6) . . . . ?
C15 N3 C14 N1 -57.9(6) . . . . ?
C17 N3 C14 N1 57.8(6) . . . . ?
C13 N4 C15 N3 -58.4(6) . . . . ?
C16 N4 C15 N3 58.3(6) . . . . ?
C17 N3 C15 N4 -58.0(6) . . . . ?
C14 N3 C15 N4 57.5(6) . . . . ?
C13 N4 C16 N2 58.7(6) . . . . ?
C15 N4 C16 N2 -57.9(6) . . . . ?
C12 N2 C16 N4 -58.8(6) . . . . ?
C17 N2 C16 N4 57.6(6) . . . . ?
C12 N2 C17 N3 58.4(6) . . . . ?
C16 N2 C17 N3 -57.7(6) . . . . ?
C15 N3 C17 N2 58.0(6) . . . . ?
C14 N3 C17 N2 -58.0(6) . . . . ?

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
O2 H2A N1 0.82 1.86 2.675(6) 171.9 1_545

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        28.39
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.645
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.103
####################################################################### 
# 
# 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_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1548386'
_audit_update_record             
;
2017-05-07 deposited with the CCDC.
2017-08-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H44 Fe2 N8 O4'
_chemical_formula_weight         740.47

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'
Fe Fe 0.3463 0.8444 '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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pca21

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y, z+1/2'
'x+1/2, -y, z'

_cell_length_a                   22.958(2)
_cell_length_b                   7.0548(6)
_cell_length_c                   19.5831(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3171.8(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    9882
_cell_measurement_theta_min      6.036
_cell_measurement_theta_max      56.517

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1552
_exptl_absorpt_coefficient_mu    0.969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9724
_exptl_absorpt_correction_T_max  0.9818
_exptl_absorpt_process_details   '(North et al., 1968)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18617
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_sigmaI/netI    0.0426
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.02
_diffrn_reflns_theta_max         26.00
_reflns_number_total             5145
_reflns_number_gt                4958
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0373P)²+2.1052P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.497(15)
_refine_ls_number_reflns         5145
_refine_ls_number_parameters     436
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0335
_refine_ls_wR_factor_ref         0.0777
_refine_ls_wR_factor_gt          0.0767
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.508017(17) 0.41697(5) 0.52394(2) 0.01064(10) Uani 1 1 d . . .
Fe2 Fe 0.974721(17) 0.89008(5) 0.25605(2) 0.01096(10) Uani 1 1 d . . .
C1 C 0.39183(13) 0.6151(4) 0.48349(19) 0.0161(7) Uani 1 1 d . . .
C2 C 0.42151(12) 0.4401(4) 0.50662(16) 0.0117(7) Uani 1 1 d . . .
C3 C 0.44544(13) 0.2951(4) 0.46435(17) 0.0161(7) Uani 1 1 d . . .
H3 H 0.4448 0.2916 0.4133 0.019 Uiso 1 1 calc R . .
C4 C 0.46996(13) 0.1564(4) 0.50796(19) 0.0207(8) Uani 1 1 d . . .
H4 H 0.4907 0.0391 0.4928 0.025 Uiso 1 1 calc R . .
C5 C 0.46168(13) 0.2138(4) 0.57645(18) 0.0176(7) Uani 1 1 d . . .
H5 H 0.4752 0.1440 0.6179 0.021 Uiso 1 1 calc R . .
C6 C 0.43165(13) 0.3884(4) 0.57589(18) 0.0148(7) Uani 1 1 d . . .
H6 H 0.4196 0.4630 0.6170 0.018 Uiso 1 1 calc R . .
C7 C 0.57914(13) 0.4865(5) 0.46524(18) 0.0189(7) Uani 1 1 d . . .
H7 H 0.5865 0.4433 0.4174 0.023 Uiso 1 1 calc R . .
C8 C 0.59712(12) 0.3913(4) 0.5255(2) 0.0196(7) Uani 1 1 d . . .
H8 H 0.6196 0.2700 0.5276 0.024 Uiso 1 1 calc R . .
C9 C 0.57743(13) 0.4990(5) 0.58216(17) 0.0174(7) Uani 1 1 d . . .
H9 H 0.5837 0.4668 0.6313 0.021 Uiso 1 1 calc R . .
C10 C 0.54673(14) 0.6600(4) 0.55701(18) 0.0151(7) Uani 1 1 d . . .
H10 H 0.5280 0.7611 0.5853 0.018 Uiso 1 1 calc R . .
C11 C 0.54815(13) 0.6525(5) 0.48467(19) 0.0175(7) Uani 1 1 d . . .
H11 H 0.5302 0.7469 0.4529 0.021 Uiso 1 1 calc R . .
C12 C 1.08955(13) 1.1263(4) 0.27470(16) 0.0136(7) Uani 1 1 d . . .
C13 C 1.06170(13) 0.9372(4) 0.26833(16) 0.0116(7) Uani 1 1 d . . .
C14 C 1.03869(13) 0.8329(4) 0.32505(17) 0.0143(6) Uani 1 1 d . . .
H14 H 1.0393 0.8733 0.3740 0.017 Uiso 1 1 calc R . .
C15 C 1.01582(13) 0.6598(4) 0.29933(19) 0.0155(7) Uani 1 1 d . . .
H15 H 0.9966 0.5586 0.3271 0.019 Uiso 1 1 calc R . .
C16 C 1.02304(12) 0.6576(4) 0.22758(18) 0.0145(7) Uani 1 1 d . . .
H16 H 1.0100 0.5545 0.1961 0.017 Uiso 1 1 calc R . .
C17 C 1.05166(12) 0.8288(4) 0.20776(17) 0.0120(6) Uani 1 1 d . . .
H17 H 1.0626 0.8661 0.1602 0.014 Uiso 1 1 calc R . .
C18 C 0.92129(13) 1.0353(5) 0.19044(18) 0.0179(7) Uani 1 1 d . . .
H18 H 0.9303 1.0689 0.1420 0.021 Uiso 1 1 calc R . .
C19 C 0.93455(13) 1.1472(4) 0.2493(2) 0.0231(8) Uani 1 1 d . . .
H19 H 0.9545 1.2732 0.2490 0.028 Uiso 1 1 calc R . .
C20 C 0.91461(14) 1.0500(5) 0.30788(19) 0.0213(8) Uani 1 1 d . . .
H20 H 0.9176 1.0944 0.3562 0.026 Uiso 1 1 calc R . .
C21 C 0.88904(14) 0.8757(5) 0.28492(19) 0.0178(7) Uani 1 1 d . . .
H21 H 0.8714 0.7760 0.3147 0.021 Uiso 1 1 calc R . .
C22 C 0.89324(13) 0.8689(4) 0.21306(19) 0.0154(7) Uani 1 1 d . . .
H22 H 0.8793 0.7631 0.1833 0.018 Uiso 1 1 calc R . .
C23 C 0.23410(13) 0.8319(4) 0.2469(2) 0.0200(7) Uani 1 1 d . . .
H23A H 0.1974 0.9054 0.2456 0.024 Uiso 1 1 calc R . .
H23B H 0.2666 0.9229 0.2520 0.024 Uiso 1 1 calc R . .
C24 C 0.29522(13) 0.6201(4) 0.18581(19) 0.0178(7) Uani 1 1 d . . .
H24A H 0.3002 0.5485 0.1427 0.021 Uiso 1 1 calc R . .
H24B H 0.3285 0.7086 0.1902 0.021 Uiso 1 1 calc R . .
C25 C 0.24687(13) 0.3578(4) 0.23597(19) 0.0176(7) Uani 1 1 d . . .
H25A H 0.2467 0.2679 0.2748 0.021 Uiso 1 1 calc R . .
H25B H 0.2515 0.2836 0.1934 0.021 Uiso 1 1 calc R . .
C26 C 0.28833(15) 0.5957(5) 0.3067(2) 0.0199(7) Uani 1 1 d . . .
H26A H 0.3215 0.6841 0.3125 0.024 Uiso 1 1 calc R . .
H26B H 0.2884 0.5074 0.3460 0.024 Uiso 1 1 calc R . .
C27 C 0.18487(14) 0.5712(5) 0.29795(18) 0.0188(7) Uani 1 1 d . . .
H27A H 0.1476 0.6419 0.2976 0.023 Uiso 1 1 calc R . .
H27B H 0.1841 0.4828 0.3372 0.023 Uiso 1 1 calc R . .
C28 C 0.19260(13) 0.5953(4) 0.17607(17) 0.0167(7) Uani 1 1 d . . .
H28A H 0.1969 0.5232 0.1330 0.020 Uiso 1 1 calc R . .
H28B H 0.1555 0.6665 0.1737 0.020 Uiso 1 1 calc R . .
C29 C 0.29920(14) 0.0818(5) 0.43534(18) 0.0201(7) Uani 1 1 d . . .
H29A H 0.3347 0.1613 0.4333 0.024 Uiso 1 1 calc R . .
H29B H 0.3007 -0.0091 0.3968 0.024 Uiso 1 1 calc R . .
C30 C 0.19541(13) 0.0812(4) 0.43109(18) 0.0175(7) Uani 1 1 d . . .
H30A H 0.1602 0.1612 0.4260 0.021 Uiso 1 1 calc R . .
H30B H 0.1961 -0.0100 0.3927 0.021 Uiso 1 1 calc R . .
C31 C 0.24580(15) 0.3330(4) 0.48536(19) 0.0218(8) Uani 1 1 d . . .
H31A H 0.2108 0.4143 0.4810 0.026 Uiso 1 1 calc R . .
H31B H 0.2805 0.4162 0.4838 0.026 Uiso 1 1 calc R . .
C32 C 0.19207(15) 0.1133(5) 0.55212(19) 0.0207(7) Uani 1 1 d . . .
H32A H 0.1901 0.0440 0.5960 0.025 Uiso 1 1 calc R . .
H32B H 0.1569 0.1938 0.5486 0.025 Uiso 1 1 calc R . .
C33 C 0.24447(15) -0.1404(4) 0.5020(2) 0.0188(7) Uani 1 1 d . . .
H33A H 0.2454 -0.2328 0.4640 0.023 Uiso 1 1 calc R . .
H33B H 0.2429 -0.2125 0.5453 0.023 Uiso 1 1 calc R . .
C34 C 0.29548(14) 0.1142(5) 0.55753(19) 0.0193(7) Uani 1 1 d . . .
H34A H 0.2943 0.0452 0.6015 0.023 Uiso 1 1 calc R . .
H34B H 0.3309 0.1941 0.5572 0.023 Uiso 1 1 calc R . .
N1 N 0.24091(11) 0.7297(4) 0.18219(15) 0.0166(6) Uani 1 1 d . . .
N2 N 0.29619(10) 0.4872(3) 0.24324(15) 0.0160(6) Uani 1 1 d . . .
N3 N 0.19012(10) 0.4612(3) 0.23392(13) 0.0138(5) Uani 1 1 d . . .
N4 N 0.23309(11) 0.7049(4) 0.30659(15) 0.0168(6) Uani 1 1 d . . .
N5 N 0.24784(11) 0.2024(4) 0.42793(15) 0.0183(6) Uani 1 1 d . . .
N6 N 0.24408(12) 0.2351(4) 0.55193(16) 0.0202(6) Uani 1 1 d . . .
N7 N 0.19211(11) -0.0234(4) 0.49598(15) 0.0164(6) Uani 1 1 d . . .
N8 N 0.29852(11) -0.0244(4) 0.50058(14) 0.0167(6) Uani 1 1 d . . .
O1 O 0.38018(11) 0.6418(4) 0.42311(13) 0.0274(6) Uani 1 1 d . . .
O2 O 0.37891(9) 0.7313(3) 0.53274(13) 0.0247(5) Uani 1 1 d . . .
H2 H 0.3557 0.8142 0.5183 0.037 Uiso 1 1 calc R . .
O3 O 1.08994(10) 1.2151(3) 0.32736(12) 0.0215(5) Uani 1 1 d . . .
O4 O 1.11558(10) 1.1801(3) 0.21735(12) 0.0189(5) Uani 1 1 d . . .
H4A H 1.1337 1.2817 0.2241 0.028 Uiso 1 1 calc R . .


_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 C2 2.021(3) . ?
Fe1 C10 2.037(3) . ?
Fe1 C6 2.037(3) . ?
Fe1 C3 2.041(3) . ?
Fe1 C9 2.043(3) . ?
Fe1 C11 2.050(3) . ?
Fe1 C8 2.054(3) . ?
Fe1 C7 2.056(3) . ?
Fe1 C4 2.059(3) . ?
Fe1 C5 2.060(3) . ?
Fe2 C14 2.036(3) . ?
Fe2 C13 2.039(3) . ?
Fe2 C19 2.039(3) . ?
Fe2 C21 2.049(3) . ?
Fe2 C17 2.050(3) . ?
Fe2 C18 2.050(3) . ?
Fe2 C20 2.051(3) . ?
Fe2 C22 2.057(3) . ?
Fe2 C16 2.057(3) . ?
Fe2 C15 2.061(3) . ?
C1 O1 1.227(4) . ?
C1 O2 1.300(4) . ?
C1 C2 1.481(4) . ?
C2 C6 1.424(5) . ?
C2 C3 1.426(4) . ?
C3 C4 1.415(5) . ?
C3 H3 1.0000 . ?
C4 C5 1.414(5) . ?
C4 H4 1.0000 . ?
C5 C6 1.412(4) . ?
C5 H5 1.0000 . ?
C6 H6 1.0000 . ?
C7 C8 1.418(5) . ?
C7 C11 1.423(5) . ?
C7 H7 1.0000 . ?
C8 C9 1.419(5) . ?
C8 H8 1.0000 . ?
C9 C10 1.424(5) . ?
C9 H9 1.0000 . ?
C10 C11 1.418(5) . ?
C10 H10 1.0000 . ?
C11 H11 1.0000 . ?
C12 O3 1.207(4) . ?
C12 O4 1.327(4) . ?
C12 C13 1.485(4) . ?
C13 C17 1.430(4) . ?
C13 C14 1.434(4) . ?
C14 C15 1.421(5) . ?
C14 H14 1.0000 . ?
C15 C16 1.415(5) . ?
C15 H15 1.0000 . ?
C16 C17 1.429(4) . ?
C16 H16 1.0000 . ?
C17 H17 1.0000 . ?
C18 C22 1.410(5) . ?
C18 C19 1.429(5) . ?
C18 H18 1.0000 . ?
C19 C20 1.414(5) . ?
C19 H19 1.0000 . ?
C20 C21 1.435(5) . ?
C20 H20 1.0000 . ?
C21 C22 1.411(5) . ?
C21 H21 1.0000 . ?
C22 H22 1.0000 . ?
C23 N1 1.466(5) . ?
C23 N4 1.473(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 N2 1.464(4) . ?
C24 N1 1.469(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 N2 1.461(4) . ?
C25 N3 1.493(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 N2 1.471(4) . ?
C26 N4 1.484(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 N4 1.464(4) . ?
C27 N3 1.479(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 N1 1.464(4) . ?
C28 N3 1.478(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 N5 1.461(4) . ?
C29 N8 1.481(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 N7 1.472(4) . ?
C30 N5 1.478(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 N5 1.455(4) . ?
C31 N6 1.476(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 N7 1.463(4) . ?
C32 N6 1.471(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 N7 1.463(4) . ?
C33 N8 1.487(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 N6 1.460(4) . ?
C34 N8 1.485(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
O2 H2 0.8400 . ?
O4 H4A 0.8400 . ?

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
C2 Fe1 C10 114.47(13) . . ?
C2 Fe1 C6 41.07(13) . . ?
C10 Fe1 C6 107.46(13) . . ?
C2 Fe1 C3 41.10(12) . . ?
C10 Fe1 C3 147.54(14) . . ?
C6 Fe1 C3 68.78(13) . . ?
C2 Fe1 C9 146.83(13) . . ?
C10 Fe1 C9 40.87(13) . . ?
C6 Fe1 C9 114.87(14) . . ?
C3 Fe1 C9 170.92(13) . . ?
C2 Fe1 C11 108.26(13) . . ?
C10 Fe1 C11 40.61(13) . . ?
C6 Fe1 C11 130.87(13) . . ?
C3 Fe1 C11 116.33(14) . . ?
C9 Fe1 C11 68.24(14) . . ?
C2 Fe1 C8 171.17(16) . . ?
C10 Fe1 C8 68.59(12) . . ?
C6 Fe1 C8 147.28(16) . . ?
C3 Fe1 C8 132.24(15) . . ?
C9 Fe1 C8 40.54(14) . . ?
C11 Fe1 C8 68.24(13) . . ?
C2 Fe1 C7 131.86(13) . . ?
C10 Fe1 C7 68.32(13) . . ?
C6 Fe1 C7 170.49(14) . . ?
C3 Fe1 C7 109.87(13) . . ?
C9 Fe1 C7 67.98(12) . . ?
C11 Fe1 C7 40.54(13) . . ?
C8 Fe1 C7 40.38(15) . . ?
C2 Fe1 C4 68.26(12) . . ?
C10 Fe1 C4 170.01(15) . . ?
C6 Fe1 C4 67.82(13) . . ?
C3 Fe1 C4 40.38(13) . . ?
C9 Fe1 C4 131.96(14) . . ?
C11 Fe1 C4 149.02(15) . . ?
C8 Fe1 C4 110.25(12) . . ?
C7 Fe1 C4 117.70(13) . . ?
C2 Fe1 C5 68.43(12) . . ?
C10 Fe1 C5 130.71(14) . . ?
C6 Fe1 C5 40.31(12) . . ?
C3 Fe1 C5 68.20(13) . . ?
C9 Fe1 C5 108.74(13) . . ?
C11 Fe1 C5 169.56(14) . . ?
C8 Fe1 C5 116.47(13) . . ?
C7 Fe1 C5 148.77(13) . . ?
C4 Fe1 C5 40.15(14) . . ?
C14 Fe2 C13 41.20(12) . . ?
C14 Fe2 C19 123.08(14) . . ?
C13 Fe2 C19 107.79(12) . . ?
C14 Fe2 C21 119.96(14) . . ?
C13 Fe2 C21 156.31(13) . . ?
C19 Fe2 C21 68.16(13) . . ?
C14 Fe2 C17 69.07(13) . . ?
C13 Fe2 C17 40.95(12) . . ?
C19 Fe2 C17 123.18(13) . . ?
C21 Fe2 C17 160.75(13) . . ?
C14 Fe2 C18 161.15(13) . . ?
C13 Fe2 C18 125.34(13) . . ?
C19 Fe2 C18 40.91(15) . . ?
C21 Fe2 C18 67.88(14) . . ?
C17 Fe2 C18 109.38(13) . . ?
C14 Fe2 C20 105.42(14) . . ?
C13 Fe2 C20 120.73(13) . . ?
C19 Fe2 C20 40.43(15) . . ?
C21 Fe2 C20 40.96(14) . . ?
C17 Fe2 C20 157.54(13) . . ?
C18 Fe2 C20 68.46(13) . . ?
C14 Fe2 C22 155.95(13) . . ?
C13 Fe2 C22 161.99(13) . . ?
C19 Fe2 C22 68.07(13) . . ?
C21 Fe2 C22 40.21(13) . . ?
C17 Fe2 C22 125.42(14) . . ?
C18 Fe2 C22 40.16(13) . . ?
C20 Fe2 C22 68.32(13) . . ?
C14 Fe2 C16 68.46(13) . . ?
C13 Fe2 C16 68.52(11) . . ?
C19 Fe2 C16 159.30(16) . . ?
C21 Fe2 C16 123.57(13) . . ?
C17 Fe2 C16 40.71(12) . . ?
C18 Fe2 C16 123.44(14) . . ?
C20 Fe2 C16 159.30(14) . . ?
C22 Fe2 C16 108.76(13) . . ?
C14 Fe2 C15 40.59(13) . . ?
C13 Fe2 C15 68.39(12) . . ?
C19 Fe2 C15 159.23(16) . . ?
C21 Fe2 C15 106.67(13) . . ?
C17 Fe2 C15 68.22(12) . . ?
C18 Fe2 C15 157.71(14) . . ?
C20 Fe2 C15 122.55(15) . . ?
C22 Fe2 C15 121.83(13) . . ?
C16 Fe2 C15 40.19(13) . . ?
O1 C1 O2 124.6(3) . . ?
O1 C1 C2 121.5(3) . . ?
O2 C1 C2 113.8(3) . . ?
C6 C2 C3 107.8(3) . . ?
C6 C2 C1 125.5(3) . . ?
C3 C2 C1 126.7(3) . . ?
C6 C2 Fe1 70.05(17) . . ?
C3 C2 Fe1 70.18(17) . . ?
C1 C2 Fe1 124.8(2) . . ?
C4 C3 C2 107.4(3) . . ?
C4 C3 Fe1 70.50(18) . . ?
C2 C3 Fe1 68.72(17) . . ?
C4 C3 H3 126.3 . . ?
C2 C3 H3 126.3 . . ?
Fe1 C3 H3 126.3 . . ?
C5 C4 C3 108.7(3) . . ?
C5 C4 Fe1 69.96(18) . . ?
C3 C4 Fe1 69.13(17) . . ?
C5 C4 H4 125.6 . . ?
C3 C4 H4 125.6 . . ?
Fe1 C4 H4 125.6 . . ?
C6 C5 C4 108.0(3) . . ?
C6 C5 Fe1 68.98(18) . . ?
C4 C5 Fe1 69.89(18) . . ?
C6 C5 H5 126.0 . . ?
C4 C5 H5 126.0 . . ?
Fe1 C5 H5 126.0 . . ?
C5 C6 C2 108.1(3) . . ?
C5 C6 Fe1 70.72(18) . . ?
C2 C6 Fe1 68.88(18) . . ?
C5 C6 H6 126.0 . . ?
C2 C6 H6 126.0 . . ?
Fe1 C6 H6 126.0 . . ?
C8 C7 C11 108.2(3) . . ?
C8 C7 Fe1 69.73(18) . . ?
C11 C7 Fe1 69.49(18) . . ?
C8 C7 H7 125.9 . . ?
C11 C7 H7 125.9 . . ?
Fe1 C7 H7 125.9 . . ?
C7 C8 C9 107.7(3) . . ?
C7 C8 Fe1 69.90(17) . . ?
C9 C8 Fe1 69.32(17) . . ?
C7 C8 H8 126.1 . . ?
C9 C8 H8 126.1 . . ?
Fe1 C8 H8 126.1 . . ?
C8 C9 C10 108.3(3) . . ?
C8 C9 Fe1 70.14(18) . . ?
C10 C9 Fe1 69.32(18) . . ?
C8 C9 H9 125.9 . . ?
C10 C9 H9 125.9 . . ?
Fe1 C9 H9 125.9 . . ?
C11 C10 C9 107.7(3) . . ?
C11 C10 Fe1 70.20(19) . . ?
C9 C10 Fe1 69.81(18) . . ?
C11 C10 H10 126.1 . . ?
C9 C10 H10 126.1 . . ?
Fe1 C10 H10 126.1 . . ?
C10 C11 C7 108.0(3) . . ?
C10 C11 Fe1 69.2(2) . . ?
C7 C11 Fe1 69.97(18) . . ?
C10 C11 H11 126.0 . . ?
C7 C11 H11 126.0 . . ?
Fe1 C11 H11 126.0 . . ?
O3 C12 O4 124.9(3) . . ?
O3 C12 C13 122.8(3) . . ?
O4 C12 C13 112.3(3) . . ?
C17 C13 C14 108.0(2) . . ?
C17 C13 C12 128.3(3) . . ?
C14 C13 C12 123.7(3) . . ?
C17 C13 Fe2 69.93(16) . . ?
C14 C13 Fe2 69.31(17) . . ?
C12 C13 Fe2 125.3(2) . . ?
C15 C14 C13 107.6(3) . . ?
C15 C14 Fe2 70.66(18) . . ?
C13 C14 Fe2 69.50(17) . . ?
C15 C14 H14 126.2 . . ?
C13 C14 H14 126.2 . . ?
Fe2 C14 H14 126.2 . . ?
C16 C15 C14 108.5(3) . . ?
C16 C15 Fe2 69.7(2) . . ?
C14 C15 Fe2 68.75(17) . . ?
C16 C15 H15 125.7 . . ?
C14 C15 H15 125.7 . . ?
Fe2 C15 H15 125.7 . . ?
C15 C16 C17 108.3(3) . . ?
C15 C16 Fe2 70.1(2) . . ?
C17 C16 Fe2 69.37(17) . . ?
C15 C16 H16 125.8 . . ?
C17 C16 H16 125.8 . . ?
Fe2 C16 H16 125.8 . . ?
C16 C17 C13 107.5(3) . . ?
C16 C17 Fe2 69.92(17) . . ?
C13 C17 Fe2 69.11(17) . . ?
C16 C17 H17 126.2 . . ?
C13 C17 H17 126.2 . . ?
Fe2 C17 H17 126.2 . . ?
C22 C18 C19 107.7(3) . . ?
C22 C18 Fe2 70.16(19) . . ?
C19 C18 Fe2 69.12(18) . . ?
C22 C18 H18 126.2 . . ?
C19 C18 H18 126.2 . . ?
Fe2 C18 H18 126.2 . . ?
C20 C19 C18 108.5(3) . . ?
C20 C19 Fe2 70.24(18) . . ?
C18 C19 Fe2 69.97(17) . . ?
C20 C19 H19 125.7 . . ?
C18 C19 H19 125.7 . . ?
Fe2 C19 H19 125.7 . . ?
C19 C20 C21 107.1(3) . . ?
C19 C20 Fe2 69.33(18) . . ?
C21 C20 Fe2 69.45(19) . . ?
C19 C20 H20 126.5 . . ?
C21 C20 H20 126.5 . . ?
Fe2 C20 H20 126.5 . . ?
C22 C21 C20 108.3(3) . . ?
C22 C21 Fe2 70.2(2) . . ?
C20 C21 Fe2 69.60(19) . . ?
C22 C21 H21 125.9 . . ?
C20 C21 H21 125.9 . . ?
Fe2 C21 H21 125.9 . . ?
C18 C22 C21 108.4(3) . . ?
C18 C22 Fe2 69.68(18) . . ?
C21 C22 Fe2 69.6(2) . . ?
C18 C22 H22 125.8 . . ?
C21 C22 H22 125.8 . . ?
Fe2 C22 H22 125.8 . . ?
N1 C23 N4 112.9(2) . . ?
N1 C23 H23A 109.0 . . ?
N4 C23 H23A 109.0 . . ?
N1 C23 H23B 109.0 . . ?
N4 C23 H23B 109.0 . . ?
H23A C23 H23B 107.8 . . ?
N2 C24 N1 112.8(3) . . ?
N2 C24 H24A 109.0 . . ?
N1 C24 H24A 109.0 . . ?
N2 C24 H24B 109.0 . . ?
N1 C24 H24B 109.0 . . ?
H24A C24 H24B 107.8 . . ?
N2 C25 N3 111.9(2) . . ?
N2 C25 H25A 109.2 . . ?
N3 C25 H25A 109.2 . . ?
N2 C25 H25B 109.2 . . ?
N3 C25 H25B 109.2 . . ?
H25A C25 H25B 107.9 . . ?
N2 C26 N4 111.9(3) . . ?
N2 C26 H26A 109.2 . . ?
N4 C26 H26A 109.2 . . ?
N2 C26 H26B 109.2 . . ?
N4 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
N4 C27 N3 112.0(3) . . ?
N4 C27 H27A 109.2 . . ?
N3 C27 H27A 109.2 . . ?
N4 C27 H27B 109.2 . . ?
N3 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
N1 C28 N3 112.4(3) . . ?
N1 C28 H28A 109.1 . . ?
N3 C28 H28A 109.1 . . ?
N1 C28 H28B 109.1 . . ?
N3 C28 H28B 109.1 . . ?
H28A C28 H28B 107.9 . . ?
N5 C29 N8 111.8(3) . . ?
N5 C29 H29A 109.3 . . ?
N8 C29 H29A 109.3 . . ?
N5 C29 H29B 109.3 . . ?
N8 C29 H29B 109.3 . . ?
H29A C29 H29B 107.9 . . ?
N7 C30 N5 111.6(3) . . ?
N7 C30 H30A 109.3 . . ?
N5 C30 H30A 109.3 . . ?
N7 C30 H30B 109.3 . . ?
N5 C30 H30B 109.3 . . ?
H30A C30 H30B 108.0 . . ?
N5 C31 N6 112.8(2) . . ?
N5 C31 H31A 109.0 . . ?
N6 C31 H31A 109.0 . . ?
N5 C31 H31B 109.0 . . ?
N6 C31 H31B 109.0 . . ?
H31A C31 H31B 107.8 . . ?
N7 C32 N6 112.5(3) . . ?
N7 C32 H32A 109.1 . . ?
N6 C32 H32A 109.1 . . ?
N7 C32 H32B 109.1 . . ?
N6 C32 H32B 109.1 . . ?
H32A C32 H32B 107.8 . . ?
N7 C33 N8 112.0(2) . . ?
N7 C33 H33A 109.2 . . ?
N8 C33 H33A 109.2 . . ?
N7 C33 H33B 109.2 . . ?
N8 C33 H33B 109.2 . . ?
H33A C33 H33B 107.9 . . ?
N6 C34 N8 111.5(3) . . ?
N6 C34 H34A 109.3 . . ?
N8 C34 H34A 109.3 . . ?
N6 C34 H34B 109.3 . . ?
N8 C34 H34B 109.3 . . ?
H34A C34 H34B 108.0 . . ?
C28 N1 C23 108.0(2) . . ?
C28 N1 C24 107.8(2) . . ?
C23 N1 C24 107.9(3) . . ?
C25 N2 C24 108.2(2) . . ?
C25 N2 C26 108.2(3) . . ?
C24 N2 C26 108.3(2) . . ?
C28 N3 C27 108.5(2) . . ?
C28 N3 C25 107.4(2) . . ?
C27 N3 C25 107.7(2) . . ?
C27 N4 C23 108.2(3) . . ?
C27 N4 C26 108.2(2) . . ?
C23 N4 C26 107.7(3) . . ?
C31 N5 C29 108.5(3) . . ?
C31 N5 C30 107.9(3) . . ?
C29 N5 C30 108.4(2) . . ?
C34 N6 C32 108.3(2) . . ?
C34 N6 C31 108.5(3) . . ?
C32 N6 C31 107.3(3) . . ?
C32 N7 C33 108.2(3) . . ?
C32 N7 C30 108.5(2) . . ?
C33 N7 C30 108.1(3) . . ?
C29 N8 C34 108.4(2) . . ?
C29 N8 C33 107.7(3) . . ?
C34 N8 C33 108.0(3) . . ?
C1 O2 H2 109.5 . . ?
C12 O4 H4A 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 C1 C2 C6 -173.5(3) . . . . ?
O2 C1 C2 C6 5.2(4) . . . . ?
O1 C1 C2 C3 7.2(5) . . . . ?
O2 C1 C2 C3 -174.1(3) . . . . ?
O1 C1 C2 Fe1 97.4(3) . . . . ?
O2 C1 C2 Fe1 -83.9(3) . . . . ?
C10 Fe1 C2 C6 -88.8(2) . . . . ?
C3 Fe1 C2 C6 118.5(3) . . . . ?
C9 Fe1 C2 C6 -54.1(3) . . . . ?
C11 Fe1 C2 C6 -132.09(19) . . . . ?
C8 Fe1 C2 C6 162.7(7) . . . . ?
C7 Fe1 C2 C6 -170.93(19) . . . . ?
C4 Fe1 C2 C6 80.7(2) . . . . ?
C5 Fe1 C2 C6 37.38(19) . . . . ?
C10 Fe1 C2 C3 152.68(19) . . . . ?
C6 Fe1 C2 C3 -118.5(3) . . . . ?
C9 Fe1 C2 C3 -172.6(2) . . . . ?
C11 Fe1 C2 C3 109.41(19) . . . . ?
C8 Fe1 C2 C3 44.2(8) . . . . ?
C7 Fe1 C2 C3 70.6(2) . . . . ?
C4 Fe1 C2 C3 -37.77(19) . . . . ?
C5 Fe1 C2 C3 -81.1(2) . . . . ?
C10 Fe1 C2 C1 31.1(3) . . . . ?
C6 Fe1 C2 C1 120.0(4) . . . . ?
C3 Fe1 C2 C1 -121.5(4) . . . . ?
C9 Fe1 C2 C1 65.8(4) . . . . ?
C11 Fe1 C2 C1 -12.1(3) . . . . ?
C8 Fe1 C2 C1 -77.3(9) . . . . ?
C7 Fe1 C2 C1 -51.0(3) . . . . ?
C4 Fe1 C2 C1 -159.3(3) . . . . ?
C5 Fe1 C2 C1 157.3(3) . . . . ?
C6 C2 C3 C4 0.0(3) . . . . ?
C1 C2 C3 C4 179.4(3) . . . . ?
Fe1 C2 C3 C4 60.2(2) . . . . ?
C6 C2 C3 Fe1 -60.2(2) . . . . ?
C1 C2 C3 Fe1 119.2(3) . . . . ?
C2 Fe1 C3 C4 -118.6(3) . . . . ?
C10 Fe1 C3 C4 -169.7(2) . . . . ?
C6 Fe1 C3 C4 -80.3(2) . . . . ?
C9 Fe1 C3 C4 35.1(9) . . . . ?
C11 Fe1 C3 C4 153.47(19) . . . . ?
C8 Fe1 C3 C4 69.7(3) . . . . ?
C7 Fe1 C3 C4 109.8(2) . . . . ?
C5 Fe1 C3 C4 -36.83(19) . . . . ?
C10 Fe1 C3 C2 -51.1(3) . . . . ?
C6 Fe1 C3 C2 38.27(18) . . . . ?
C9 Fe1 C3 C2 153.7(8) . . . . ?
C11 Fe1 C3 C2 -88.0(2) . . . . ?
C8 Fe1 C3 C2 -171.7(2) . . . . ?
C7 Fe1 C3 C2 -131.68(18) . . . . ?
C4 Fe1 C3 C2 118.6(3) . . . . ?
C5 Fe1 C3 C2 81.74(19) . . . . ?
C2 C3 C4 C5 -0.1(3) . . . . ?
Fe1 C3 C4 C5 58.9(2) . . . . ?
C2 C3 C4 Fe1 -59.0(2) . . . . ?
C2 Fe1 C4 C5 -81.89(19) . . . . ?
C10 Fe1 C4 C5 26.0(8) . . . . ?
C6 Fe1 C4 C5 -37.45(18) . . . . ?
C3 Fe1 C4 C5 -120.3(3) . . . . ?
C9 Fe1 C4 C5 66.7(2) . . . . ?
C11 Fe1 C4 C5 -171.4(2) . . . . ?
C8 Fe1 C4 C5 107.4(2) . . . . ?
C7 Fe1 C4 C5 151.10(19) . . . . ?
C2 Fe1 C4 C3 38.43(18) . . . . ?
C10 Fe1 C4 C3 146.3(7) . . . . ?
C6 Fe1 C4 C3 82.9(2) . . . . ?
C9 Fe1 C4 C3 -172.99(19) . . . . ?
C11 Fe1 C4 C3 -51.1(3) . . . . ?
C8 Fe1 C4 C3 -132.2(2) . . . . ?
C7 Fe1 C4 C3 -88.6(2) . . . . ?
C5 Fe1 C4 C3 120.3(3) . . . . ?
C3 C4 C5 C6 0.3(3) . . . . ?
Fe1 C4 C5 C6 58.7(2) . . . . ?
C3 C4 C5 Fe1 -58.4(2) . . . . ?
C2 Fe1 C5 C6 -38.1(2) . . . . ?
C10 Fe1 C5 C6 66.3(2) . . . . ?
C3 Fe1 C5 C6 -82.5(2) . . . . ?
C9 Fe1 C5 C6 106.7(2) . . . . ?
C11 Fe1 C5 C6 35.3(8) . . . . ?
C8 Fe1 C5 C6 150.0(2) . . . . ?
C7 Fe1 C5 C6 -175.1(3) . . . . ?
C4 Fe1 C5 C6 -119.5(3) . . . . ?
C2 Fe1 C5 C4 81.4(2) . . . . ?
C10 Fe1 C5 C4 -174.25(19) . . . . ?
C6 Fe1 C5 C4 119.5(3) . . . . ?
C3 Fe1 C5 C4 37.03(19) . . . . ?
C9 Fe1 C5 C4 -133.85(19) . . . . ?
C11 Fe1 C5 C4 154.8(7) . . . . ?
C8 Fe1 C5 C4 -90.5(2) . . . . ?
C7 Fe1 C5 C4 -55.6(3) . . . . ?
C4 C5 C6 C2 -0.3(3) . . . . ?
Fe1 C5 C6 C2 58.9(2) . . . . ?
C4 C5 C6 Fe1 -59.2(2) . . . . ?
C3 C2 C6 C5 0.2(3) . . . . ?
C1 C2 C6 C5 -179.2(3) . . . . ?
Fe1 C2 C6 C5 -60.1(2) . . . . ?
C3 C2 C6 Fe1 60.3(2) . . . . ?
C1 C2 C6 Fe1 -119.1(3) . . . . ?
C2 Fe1 C6 C5 119.2(3) . . . . ?
C10 Fe1 C6 C5 -133.3(2) . . . . ?
C3 Fe1 C6 C5 80.9(2) . . . . ?
C9 Fe1 C6 C5 -90.1(2) . . . . ?
C11 Fe1 C6 C5 -172.0(2) . . . . ?
C8 Fe1 C6 C5 -55.9(3) . . . . ?
C7 Fe1 C6 C5 164.5(8) . . . . ?
C4 Fe1 C6 C5 37.3(2) . . . . ?
C10 Fe1 C6 C2 107.5(2) . . . . ?
C3 Fe1 C6 C2 -38.30(19) . . . . ?
C9 Fe1 C6 C2 150.74(19) . . . . ?
C11 Fe1 C6 C2 68.8(2) . . . . ?
C8 Fe1 C6 C2 -175.2(2) . . . . ?
C7 Fe1 C6 C2 45.3(9) . . . . ?
C4 Fe1 C6 C2 -81.9(2) . . . . ?
C5 Fe1 C6 C2 -119.2(3) . . . . ?
C2 Fe1 C7 C8 -174.0(2) . . . . ?
C10 Fe1 C7 C8 82.0(2) . . . . ?
C6 Fe1 C7 C8 147.2(8) . . . . ?
C3 Fe1 C7 C8 -132.72(19) . . . . ?
C9 Fe1 C7 C8 37.83(18) . . . . ?
C11 Fe1 C7 C8 119.6(3) . . . . ?
C4 Fe1 C7 C8 -89.2(2) . . . . ?
C5 Fe1 C7 C8 -52.2(3) . . . . ?
C2 Fe1 C7 C11 66.4(3) . . . . ?
C10 Fe1 C7 C11 -37.6(2) . . . . ?
C6 Fe1 C7 C11 27.6(9) . . . . ?
C3 Fe1 C7 C11 107.6(2) . . . . ?
C9 Fe1 C7 C11 -81.8(2) . . . . ?
C8 Fe1 C7 C11 -119.6(3) . . . . ?
C4 Fe1 C7 C11 151.2(2) . . . . ?
C5 Fe1 C7 C11 -171.9(2) . . . . ?
C11 C7 C8 C9 -0.2(3) . . . . ?
Fe1 C7 C8 C9 -59.2(2) . . . . ?
C11 C7 C8 Fe1 59.0(2) . . . . ?
C2 Fe1 C8 C7 30.7(8) . . . . ?
C10 Fe1 C8 C7 -81.3(2) . . . . ?
C6 Fe1 C8 C7 -170.5(2) . . . . ?
C3 Fe1 C8 C7 69.0(2) . . . . ?
C9 Fe1 C8 C7 -119.0(2) . . . . ?
C11 Fe1 C8 C7 -37.47(19) . . . . ?
C4 Fe1 C8 C7 109.3(2) . . . . ?
C5 Fe1 C8 C7 152.74(19) . . . . ?
C2 Fe1 C8 C9 149.7(7) . . . . ?
C10 Fe1 C8 C9 37.7(2) . . . . ?
C6 Fe1 C8 C9 -51.5(3) . . . . ?
C3 Fe1 C8 C9 -172.1(2) . . . . ?
C11 Fe1 C8 C9 81.5(2) . . . . ?
C7 Fe1 C8 C9 119.0(2) . . . . ?
C4 Fe1 C8 C9 -131.7(2) . . . . ?
C5 Fe1 C8 C9 -88.3(2) . . . . ?
C7 C8 C9 C10 0.6(3) . . . . ?
Fe1 C8 C9 C10 -59.0(2) . . . . ?
C7 C8 C9 Fe1 59.6(2) . . . . ?
C2 Fe1 C9 C8 -171.9(2) . . . . ?
C10 Fe1 C9 C8 -119.5(3) . . . . ?
C6 Fe1 C9 C8 152.2(2) . . . . ?
C3 Fe1 C9 C8 40.4(9) . . . . ?
C11 Fe1 C9 C8 -81.5(2) . . . . ?
C7 Fe1 C9 C8 -37.68(19) . . . . ?
C4 Fe1 C9 C8 70.4(3) . . . . ?
C5 Fe1 C9 C8 109.1(2) . . . . ?
C2 Fe1 C9 C10 -52.3(3) . . . . ?
C6 Fe1 C9 C10 -88.3(2) . . . . ?
C3 Fe1 C9 C10 159.9(8) . . . . ?
C11 Fe1 C9 C10 38.0(2) . . . . ?
C8 Fe1 C9 C10 119.5(3) . . . . ?
C7 Fe1 C9 C10 81.9(2) . . . . ?
C4 Fe1 C9 C10 -170.0(2) . . . . ?
C5 Fe1 C9 C10 -131.3(2) . . . . ?
C8 C9 C10 C11 -0.7(4) . . . . ?
Fe1 C9 C10 C11 -60.2(2) . . . . ?
C8 C9 C10 Fe1 59.5(2) . . . . ?
C2 Fe1 C10 C11 -89.9(2) . . . . ?
C6 Fe1 C10 C11 -133.4(2) . . . . ?
C3 Fe1 C10 C11 -55.7(3) . . . . ?
C9 Fe1 C10 C11 118.5(3) . . . . ?
C8 Fe1 C10 C11 81.1(2) . . . . ?
C7 Fe1 C10 C11 37.6(2) . . . . ?
C4 Fe1 C10 C11 166.4(7) . . . . ?
C5 Fe1 C10 C11 -171.77(19) . . . . ?
C2 Fe1 C10 C9 151.60(19) . . . . ?
C6 Fe1 C10 C9 108.1(2) . . . . ?
C3 Fe1 C10 C9 -174.2(2) . . . . ?
C11 Fe1 C10 C9 -118.5(3) . . . . ?
C8 Fe1 C10 C9 -37.4(2) . . . . ?
C7 Fe1 C10 C9 -81.0(2) . . . . ?
C4 Fe1 C10 C9 47.8(8) . . . . ?
C5 Fe1 C10 C9 69.7(2) . . . . ?
C9 C10 C11 C7 0.6(4) . . . . ?
Fe1 C10 C11 C7 -59.4(2) . . . . ?
C9 C10 C11 Fe1 60.0(2) . . . . ?
C8 C7 C11 C10 -0.2(3) . . . . ?
Fe1 C7 C11 C10 58.9(2) . . . . ?
C8 C7 C11 Fe1 -59.1(2) . . . . ?
C2 Fe1 C11 C10 106.6(2) . . . . ?
C6 Fe1 C11 C10 66.4(3) . . . . ?
C3 Fe1 C11 C10 150.4(2) . . . . ?
C9 Fe1 C11 C10 -38.2(2) . . . . ?
C8 Fe1 C11 C10 -82.1(2) . . . . ?
C7 Fe1 C11 C10 -119.4(3) . . . . ?
C4 Fe1 C11 C10 -175.4(2) . . . . ?
C5 Fe1 C11 C10 36.8(8) . . . . ?
C2 Fe1 C11 C7 -134.1(2) . . . . ?
C10 Fe1 C11 C7 119.4(3) . . . . ?
C6 Fe1 C11 C7 -174.2(2) . . . . ?
C3 Fe1 C11 C7 -90.3(2) . . . . ?
C9 Fe1 C11 C7 81.1(2) . . . . ?
C8 Fe1 C11 C7 37.3(2) . . . . ?
C4 Fe1 C11 C7 -56.1(3) . . . . ?
C5 Fe1 C11 C7 156.2(7) . . . . ?
O3 C12 C13 C17 171.3(3) . . . . ?
O4 C12 C13 C17 -11.5(4) . . . . ?
O3 C12 C13 C14 -7.4(5) . . . . ?
O4 C12 C13 C14 169.8(3) . . . . ?
O3 C12 C13 Fe2 79.9(4) . . . . ?
O4 C12 C13 Fe2 -102.9(3) . . . . ?
C14 Fe2 C13 C17 119.3(2) . . . . ?
C19 Fe2 C13 C17 -120.5(2) . . . . ?
C21 Fe2 C13 C17 163.5(3) . . . . ?
C18 Fe2 C13 C17 -78.7(2) . . . . ?
C20 Fe2 C13 C17 -162.81(19) . . . . ?
C22 Fe2 C13 C17 -46.8(4) . . . . ?
C16 Fe2 C13 C17 37.88(18) . . . . ?
C15 Fe2 C13 C17 81.23(19) . . . . ?
C19 Fe2 C13 C14 120.2(2) . . . . ?
C21 Fe2 C13 C14 44.2(4) . . . . ?
C17 Fe2 C13 C14 -119.3(2) . . . . ?
C18 Fe2 C13 C14 162.05(19) . . . . ?
C20 Fe2 C13 C14 77.9(2) . . . . ?
C22 Fe2 C13 C14 -166.1(4) . . . . ?
C16 Fe2 C13 C14 -81.40(19) . . . . ?
C15 Fe2 C13 C14 -38.04(18) . . . . ?
C14 Fe2 C13 C12 -117.4(3) . . . . ?
C19 Fe2 C13 C12 2.9(3) . . . . ?
C21 Fe2 C13 C12 -73.2(4) . . . . ?
C17 Fe2 C13 C12 123.4(4) . . . . ?
C18 Fe2 C13 C12 44.7(3) . . . . ?
C20 Fe2 C13 C12 -39.5(3) . . . . ?
C22 Fe2 C13 C12 76.5(5) . . . . ?
C16 Fe2 C13 C12 161.2(3) . . . . ?
C15 Fe2 C13 C12 -155.4(3) . . . . ?
C17 C13 C14 C15 1.2(3) . . . . ?
C12 C13 C14 C15 -179.9(3) . . . . ?
Fe2 C13 C14 C15 60.7(2) . . . . ?
C17 C13 C14 Fe2 -59.5(2) . . . . ?
C12 C13 C14 Fe2 119.4(3) . . . . ?
C13 Fe2 C14 C15 -118.3(3) . . . . ?
C19 Fe2 C14 C15 162.7(2) . . . . ?
C21 Fe2 C14 C15 80.6(2) . . . . ?
C17 Fe2 C14 C15 -80.5(2) . . . . ?
C18 Fe2 C14 C15 -169.4(4) . . . . ?
C20 Fe2 C14 C15 122.4(2) . . . . ?
C22 Fe2 C14 C15 51.2(4) . . . . ?
C16 Fe2 C14 C15 -36.73(19) . . . . ?
C19 Fe2 C14 C13 -79.0(2) . . . . ?
C21 Fe2 C14 C13 -161.14(17) . . . . ?
C17 Fe2 C14 C13 37.74(16) . . . . ?
C18 Fe2 C14 C13 -51.1(5) . . . . ?
C20 Fe2 C14 C13 -119.31(19) . . . . ?
C22 Fe2 C14 C13 169.5(3) . . . . ?
C16 Fe2 C14 C13 81.56(19) . . . . ?
C15 Fe2 C14 C13 118.3(3) . . . . ?
C13 C14 C15 C16 -1.4(3) . . . . ?
Fe2 C14 C15 C16 58.5(2) . . . . ?
C13 C14 C15 Fe2 -59.9(2) . . . . ?
C14 Fe2 C15 C16 -120.5(3) . . . . ?
C13 Fe2 C15 C16 -81.9(2) . . . . ?
C19 Fe2 C15 C16 -165.1(3) . . . . ?
C21 Fe2 C15 C16 122.7(2) . . . . ?
C17 Fe2 C15 C16 -37.64(19) . . . . ?
C18 Fe2 C15 C16 50.5(4) . . . . ?
C20 Fe2 C15 C16 164.60(18) . . . . ?
C22 Fe2 C15 C16 81.5(2) . . . . ?
C13 Fe2 C15 C14 38.60(19) . . . . ?
C19 Fe2 C15 C14 -44.6(4) . . . . ?
C21 Fe2 C15 C14 -116.8(2) . . . . ?
C17 Fe2 C15 C14 82.8(2) . . . . ?
C18 Fe2 C15 C14 171.0(3) . . . . ?
C20 Fe2 C15 C14 -74.9(2) . . . . ?
C22 Fe2 C15 C14 -158.05(19) . . . . ?
C16 Fe2 C15 C14 120.5(3) . . . . ?
C14 C15 C16 C17 1.1(3) . . . . ?
Fe2 C15 C16 C17 59.0(2) . . . . ?
C14 C15 C16 Fe2 -57.9(2) . . . . ?
C14 Fe2 C16 C15 37.08(19) . . . . ?
C13 Fe2 C16 C15 81.5(2) . . . . ?
C19 Fe2 C16 C15 165.1(3) . . . . ?
C21 Fe2 C16 C15 -75.4(2) . . . . ?
C17 Fe2 C16 C15 119.6(3) . . . . ?
C18 Fe2 C16 C15 -159.47(18) . . . . ?
C20 Fe2 C16 C15 -39.3(5) . . . . ?
C22 Fe2 C16 C15 -117.5(2) . . . . ?
C14 Fe2 C16 C17 -82.5(2) . . . . ?
C13 Fe2 C16 C17 -38.09(19) . . . . ?
C19 Fe2 C16 C17 45.5(4) . . . . ?
C21 Fe2 C16 C17 164.99(19) . . . . ?
C18 Fe2 C16 C17 80.9(2) . . . . ?
C20 Fe2 C16 C17 -158.9(3) . . . . ?
C22 Fe2 C16 C17 122.9(2) . . . . ?
C15 Fe2 C16 C17 -119.6(3) . . . . ?
C15 C16 C17 C13 -0.3(3) . . . . ?
Fe2 C16 C17 C13 59.11(19) . . . . ?
C15 C16 C17 Fe2 -59.4(2) . . . . ?
C14 C13 C17 C16 -0.5(3) . . . . ?
C12 C13 C17 C16 -179.4(3) . . . . ?
Fe2 C13 C17 C16 -59.61(19) . . . . ?
C14 C13 C17 Fe2 59.1(2) . . . . ?
C12 C13 C17 Fe2 -119.7(3) . . . . ?
C14 Fe2 C17 C16 80.9(2) . . . . ?
C13 Fe2 C17 C16 118.9(3) . . . . ?
C19 Fe2 C17 C16 -162.5(2) . . . . ?
C21 Fe2 C17 C16 -40.9(5) . . . . ?
C18 Fe2 C17 C16 -119.1(2) . . . . ?
C20 Fe2 C17 C16 160.5(3) . . . . ?
C22 Fe2 C17 C16 -77.2(2) . . . . ?
C15 Fe2 C17 C16 37.17(19) . . . . ?
C14 Fe2 C17 C13 -37.96(17) . . . . ?
C19 Fe2 C17 C13 78.7(2) . . . . ?
C21 Fe2 C17 C13 -159.7(4) . . . . ?
C18 Fe2 C17 C13 122.01(18) . . . . ?
C20 Fe2 C17 C13 41.7(4) . . . . ?
C22 Fe2 C17 C13 163.94(17) . . . . ?
C16 Fe2 C17 C13 -118.9(3) . . . . ?
C15 Fe2 C17 C13 -81.68(19) . . . . ?
C14 Fe2 C18 C22 -155.7(4) . . . . ?
C13 Fe2 C18 C22 165.35(19) . . . . ?
C19 Fe2 C18 C22 -118.9(3) . . . . ?
C21 Fe2 C18 C22 -37.2(2) . . . . ?
C17 Fe2 C18 C22 122.4(2) . . . . ?
C20 Fe2 C18 C22 -81.5(2) . . . . ?
C16 Fe2 C18 C22 79.3(2) . . . . ?
C15 Fe2 C18 C22 42.7(4) . . . . ?
C14 Fe2 C18 C19 -36.8(5) . . . . ?
C13 Fe2 C18 C19 -75.7(2) . . . . ?
C21 Fe2 C18 C19 81.7(2) . . . . ?
C17 Fe2 C18 C19 -118.7(2) . . . . ?
C20 Fe2 C18 C19 37.43(19) . . . . ?
C22 Fe2 C18 C19 118.9(3) . . . . ?
C16 Fe2 C18 C19 -161.75(19) . . . . ?
C15 Fe2 C18 C19 161.6(3) . . . . ?
C22 C18 C19 C20 -0.1(3) . . . . ?
Fe2 C18 C19 C20 -59.9(2) . . . . ?
C22 C18 C19 Fe2 59.8(2) . . . . ?
C14 Fe2 C19 C20 -74.0(2) . . . . ?
C13 Fe2 C19 C20 -116.8(2) . . . . ?
C21 Fe2 C19 C20 38.4(2) . . . . ?
C17 Fe2 C19 C20 -159.24(19) . . . . ?
C18 Fe2 C19 C20 119.3(2) . . . . ?
C22 Fe2 C19 C20 81.9(2) . . . . ?
C16 Fe2 C19 C20 167.0(3) . . . . ?
C15 Fe2 C19 C20 -41.0(4) . . . . ?
C14 Fe2 C19 C18 166.64(18) . . . . ?
C13 Fe2 C19 C18 123.87(19) . . . . ?
C21 Fe2 C19 C18 -81.0(2) . . . . ?
C17 Fe2 C19 C18 81.4(2) . . . . ?
C20 Fe2 C19 C18 -119.3(2) . . . . ?
C22 Fe2 C19 C18 -37.49(19) . . . . ?
C16 Fe2 C19 C18 47.7(4) . . . . ?
C15 Fe2 C19 C18 -160.3(3) . . . . ?
C18 C19 C20 C21 0.3(3) . . . . ?
Fe2 C19 C20 C21 -59.4(2) . . . . ?
C18 C19 C20 Fe2 59.7(2) . . . . ?
C14 Fe2 C20 C19 123.3(2) . . . . ?
C13 Fe2 C20 C19 81.4(2) . . . . ?
C21 Fe2 C20 C19 -118.5(3) . . . . ?
C17 Fe2 C20 C19 50.9(4) . . . . ?
C18 Fe2 C20 C19 -37.86(19) . . . . ?
C22 Fe2 C20 C19 -81.2(2) . . . . ?
C16 Fe2 C20 C19 -167.0(3) . . . . ?
C15 Fe2 C20 C19 163.99(19) . . . . ?
C14 Fe2 C20 C21 -118.2(2) . . . . ?
C13 Fe2 C20 C21 -160.1(2) . . . . ?
C19 Fe2 C20 C21 118.5(3) . . . . ?
C17 Fe2 C20 C21 169.4(3) . . . . ?
C18 Fe2 C20 C21 80.6(2) . . . . ?
C22 Fe2 C20 C21 37.3(2) . . . . ?
C16 Fe2 C20 C21 -48.5(5) . . . . ?
C15 Fe2 C20 C21 -77.5(2) . . . . ?
C19 C20 C21 C22 -0.4(4) . . . . ?
Fe2 C20 C21 C22 -59.8(2) . . . . ?
C19 C20 C21 Fe2 59.4(2) . . . . ?
C14 Fe2 C21 C22 -161.97(19) . . . . ?
C13 Fe2 C21 C22 166.0(3) . . . . ?
C19 Fe2 C21 C22 81.4(2) . . . . ?
C17 Fe2 C21 C22 -48.4(5) . . . . ?
C18 Fe2 C21 C22 37.2(2) . . . . ?
C20 Fe2 C21 C22 119.3(3) . . . . ?
C16 Fe2 C21 C22 -79.2(2) . . . . ?
C15 Fe2 C21 C22 -119.9(2) . . . . ?
C14 Fe2 C21 C20 78.7(2) . . . . ?
C13 Fe2 C21 C20 46.7(4) . . . . ?
C19 Fe2 C21 C20 -37.9(2) . . . . ?
C17 Fe2 C21 C20 -167.7(4) . . . . ?
C18 Fe2 C21 C20 -82.2(2) . . . . ?
C22 Fe2 C21 C20 -119.3(3) . . . . ?
C16 Fe2 C21 C20 161.5(2) . . . . ?
C15 Fe2 C21 C20 120.8(2) . . . . ?
C19 C18 C22 C21 -0.2(4) . . . . ?
Fe2 C18 C22 C21 59.0(2) . . . . ?
C19 C18 C22 Fe2 -59.2(2) . . . . ?
C20 C21 C22 C18 0.3(4) . . . . ?
Fe2 C21 C22 C18 -59.0(2) . . . . ?
C20 C21 C22 Fe2 59.4(2) . . . . ?
C14 Fe2 C22 C18 161.0(3) . . . . ?
C13 Fe2 C22 C18 -41.9(5) . . . . ?
C19 Fe2 C22 C18 38.2(2) . . . . ?
C21 Fe2 C22 C18 119.8(3) . . . . ?
C17 Fe2 C22 C18 -77.8(2) . . . . ?
C20 Fe2 C22 C18 81.9(2) . . . . ?
C16 Fe2 C22 C18 -120.0(2) . . . . ?
C15 Fe2 C22 C18 -162.4(2) . . . . ?
C14 Fe2 C22 C21 41.2(4) . . . . ?
C13 Fe2 C22 C21 -161.7(3) . . . . ?
C19 Fe2 C22 C21 -81.7(2) . . . . ?
C17 Fe2 C22 C21 162.39(19) . . . . ?
C18 Fe2 C22 C21 -119.8(3) . . . . ?
C20 Fe2 C22 C21 -38.0(2) . . . . ?
C16 Fe2 C22 C21 120.2(2) . . . . ?
C15 Fe2 C22 C21 77.8(2) . . . . ?
N3 C28 N1 C23 -57.7(3) . . . . ?
N3 C28 N1 C24 58.6(3) . . . . ?
N4 C23 N1 C28 58.3(3) . . . . ?
N4 C23 N1 C24 -58.0(3) . . . . ?
N2 C24 N1 C28 -58.5(3) . . . . ?
N2 C24 N1 C23 57.9(3) . . . . ?
N3 C25 N2 C24 -58.3(3) . . . . ?
N3 C25 N2 C26 58.9(3) . . . . ?
N1 C24 N2 C25 58.7(3) . . . . ?
N1 C24 N2 C26 -58.4(3) . . . . ?
N4 C26 N2 C25 -58.9(3) . . . . ?
N4 C26 N2 C24 58.2(3) . . . . ?
N1 C28 N3 C27 57.7(3) . . . . ?
N1 C28 N3 C25 -58.5(3) . . . . ?
N4 C27 N3 C28 -57.5(3) . . . . ?
N4 C27 N3 C25 58.5(3) . . . . ?
N2 C25 N3 C28 58.1(3) . . . . ?
N2 C25 N3 C27 -58.6(3) . . . . ?
N3 C27 N4 C23 57.6(3) . . . . ?
N3 C27 N4 C26 -58.8(4) . . . . ?
N1 C23 N4 C27 -58.5(3) . . . . ?
N1 C23 N4 C26 58.2(3) . . . . ?
N2 C26 N4 C27 58.8(4) . . . . ?
N2 C26 N4 C23 -57.9(3) . . . . ?
N6 C31 N5 C29 -58.1(3) . . . . ?
N6 C31 N5 C30 59.2(3) . . . . ?
N8 C29 N5 C31 58.1(3) . . . . ?
N8 C29 N5 C30 -58.9(3) . . . . ?
N7 C30 N5 C31 -58.3(3) . . . . ?
N7 C30 N5 C29 59.1(3) . . . . ?
N8 C34 N6 C32 58.6(4) . . . . ?
N8 C34 N6 C31 -57.6(3) . . . . ?
N7 C32 N6 C34 -59.1(4) . . . . ?
N7 C32 N6 C31 57.9(3) . . . . ?
N5 C31 N6 C34 58.1(3) . . . . ?
N5 C31 N6 C32 -58.7(3) . . . . ?
N6 C32 N7 C33 58.6(3) . . . . ?
N6 C32 N7 C30 -58.4(3) . . . . ?
N8 C33 N7 C32 -58.2(4) . . . . ?
N8 C33 N7 C30 59.2(4) . . . . ?
N5 C30 N7 C32 58.0(3) . . . . ?
N5 C30 N7 C33 -59.1(3) . . . . ?
N5 C29 N8 C34 -58.2(3) . . . . ?
N5 C29 N8 C33 58.4(3) . . . . ?
N6 C34 N8 C29 58.1(3) . . . . ?
N6 C34 N8 C33 -58.3(3) . . . . ?
N7 C33 N8 C29 -58.6(4) . . . . ?
N7 C33 N8 C34 58.2(4) . . . . ?

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
O4 H4A N3 0.84 1.82 2.640(3) 164.3 1_665
O2 H2 N8 0.84 1.77 2.602(3) 169.4 1_565

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.525
_refine_diff_density_min         -0.247
_refine_diff_density_rms         0.083
