# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1487767'
_audit_update_record             
;
2016-06-27 deposited with the CCDC.
2017-02-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H42 Fe2 N4 O12'
_chemical_formula_weight         978.55

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                   12.288(2)
_cell_length_b                   12.787(2)
_cell_length_c                   13.526(3)
_cell_angle_alpha                91.355(4)
_cell_angle_beta                 101.072(4)
_cell_angle_gamma                91.550(4)
_cell_volume                     2084.1(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2045
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      25.26

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_F_000             1012
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.770
_shelx_estimated_absorpt_T_min   0.861
_shelx_estimated_absorpt_T_max   0.893
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.857
_exptl_absorpt_correction_T_max  0.891
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11773
_diffrn_reflns_av_unetI/netI     0.0809
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.535
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             7295
_reflns_number_gt                5181
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0641P)²+0.6003P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7295
_refine_ls_number_parameters     619
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0525
_refine_ls_wR_factor_ref         0.1413
_refine_ls_wR_factor_gt          0.1235
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_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 0.60580(6) 0.51397(4) 1.08152(4) 0.02528(18) Uani 1 1 d . . . . .
O1 O 0.4483(2) 0.56758(19) 1.05342(19) 0.0244(7) Uani 1 1 d . . . . .
O2 O 0.3152(3) 0.6482(2) 1.1934(2) 0.0294(7) Uani 1 1 d . . . . .
O3 O 0.7580(3) 0.4826(2) 1.0901(2) 0.0315(8) Uani 1 1 d . . . . .
O5 O 0.3675(2) 0.43026(19) 0.78182(19) 0.0262(7) Uani 1 1 d . . . . .
O6 O 0.2278(2) 0.3290(2) 0.6376(2) 0.0284(7) Uani 1 1 d . . . . .
N1 N 0.6322(3) 0.6390(2) 0.9829(2) 0.0228(8) Uani 1 1 d . . . . .
N2 N 0.4594(3) 0.6229(2) 0.8612(2) 0.0237(8) Uani 1 1 d . . . . .
C1 C 0.4310(4) 0.6722(3) 1.0657(3) 0.0222(9) Uani 1 1 d . . . . .
C2 C 0.3702(4) 0.7107(3) 1.1355(3) 0.0249(10) Uani 1 1 d . . . . .
C3 C 0.3582(3) 0.8181(3) 1.1457(3) 0.0245(10) Uani 1 1 d . . . . .
H3 H 0.3178 0.8443 1.1937 0.029 Uiso 1 1 calc R U . . .
C4 C 0.4046(3) 0.8878(3) 1.0866(3) 0.0239(10) Uani 1 1 d . . . . .
H4 H 0.3965 0.9610 1.0950 0.029 Uiso 1 1 calc R U . . .
C5 C 0.4624(3) 0.8505(3) 1.0156(3) 0.0213(9) Uani 1 1 d . . . . .
H5 H 0.4927 0.8976 0.9740 0.026 Uiso 1 1 calc R U . . .
C6 C 0.4756(3) 0.7432(3) 1.0060(3) 0.0213(9) Uani 1 1 d . . . . .
C7 C 0.3687(4) 0.5585(3) 1.2382(3) 0.0403(13) Uani 1 1 d . . . . .
H7A H 0.3419 0.5432 1.3003 0.060 Uiso 1 1 calc R U . . .
H7B H 0.4491 0.5723 1.2542 0.060 Uiso 1 1 calc R U . . .
H7C H 0.3519 0.4982 1.1911 0.060 Uiso 1 1 calc R U . . .
C8 C 0.5363(3) 0.6966(3) 0.9291(3) 0.0216(9) Uani 1 1 d . . . . .
H8 H 0.5628 0.7534 0.8891 0.026 Uiso 1 1 calc R U . . .
C9 C 0.8441(4) 0.5418(3) 1.0801(3) 0.0320(11) Uani 1 1 d . U . . .
C10 C 0.9523(5) 0.5153(3) 1.1291(3) 0.0449(15) Uani 1 1 d . U . . .
C11 C 1.0444(5) 0.5723(3) 1.1154(4) 0.0485(15) Uani 1 1 d . U . . .
H11 H 1.1158 0.5524 1.1487 0.058 Uiso 1 1 calc R U . . .
C12 C 1.0352(4) 0.6591(3) 1.0533(3) 0.0357(12) Uani 1 1 d . . . . .
H12 H 1.0995 0.6976 1.0438 0.043 Uiso 1 1 calc R U . . .
C13 C 0.9310(4) 0.6875(3) 1.0063(3) 0.0293(11) Uani 1 1 d . . . . .
H13 H 0.9240 0.7462 0.9640 0.035 Uiso 1 1 calc R U . . .
C14 C 0.8345(4) 0.6318(3) 1.0193(3) 0.0256(10) Uani 1 1 d . . . . .
C16 C 0.7296(4) 0.6700(3) 0.9713(3) 0.0239(10) Uani 1 1 d . . . . .
H16 H 0.7320 0.7248 0.9255 0.029 Uiso 1 1 calc R U . . .
C17 C 0.3188(3) 0.4850(3) 0.7051(3) 0.0220(9) Uani 1 1 d . . . . .
C18 C 0.2424(3) 0.4337(3) 0.6247(3) 0.0223(9) Uani 1 1 d . . . . .
C19 C 0.1897(4) 0.4887(3) 0.5447(3) 0.0290(10) Uani 1 1 d . . . . .
H19 H 0.1375 0.4535 0.4928 0.035 Uiso 1 1 calc R U . . .
C20 C 0.2119(4) 0.5966(3) 0.5382(3) 0.0310(11) Uani 1 1 d . . . . .
H20 H 0.1740 0.6341 0.4829 0.037 Uiso 1 1 calc R U . . .
C21 C 0.2882(4) 0.6472(3) 0.6119(3) 0.0261(10) Uani 1 1 d . . . . .
H21 H 0.3052 0.7194 0.6062 0.031 Uiso 1 1 calc R U . . .
C22 C 0.3417(3) 0.5933(3) 0.6962(3) 0.0212(9) Uani 1 1 d . . . . .
C23 C 0.1510(4) 0.2715(3) 0.5603(3) 0.0320(11) Uani 1 1 d . . . . .
H23A H 0.1740 0.2796 0.4953 0.048 Uiso 1 1 calc R U . . .
H23B H 0.0765 0.2986 0.5563 0.048 Uiso 1 1 calc R U . . .
H23C H 0.1503 0.1973 0.5765 0.048 Uiso 1 1 calc R U . . .
C24 C 0.4217(3) 0.6526(3) 0.7712(3) 0.0213(9) Uani 1 1 d . . . . .
H24 H 0.4481 0.7183 0.7525 0.026 Uiso 1 1 calc R U . . .
O4 O 0.9862(7) 0.4199(6) 1.1767(6) 0.0247(17) Uani 0.5 1 d . . P A 1
C15 C 1.0380(9) 0.4142(9) 1.2574(10) 0.044(3) Uani 0.5 1 d . . P A 1
H15A H 1.0747 0.3730 1.2531 0.066 Uiso 0.5 1 d R U P A 1
H15B H 1.0069 0.3577 1.2922 0.066 Uiso 0.5 1 d R U P A 1
H15C H 1.0366 0.4805 1.2950 0.066 Uiso 0.5 1 d R U P A 1
O4' O 0.9321(6) 0.4379(5) 1.1983(7) 0.0251(16) Uani 0.5 1 d . . P A 2
C15' C 0.9708(11) 0.4324(9) 1.2761(9) 0.036(3) Uani 0.5 1 d . . P A 2
H15D H 1.0003 0.3623 1.2879 0.054 Uiso 0.5 1 calc R U P A 2
H15E H 0.9159 0.4447 1.3187 0.054 Uiso 0.5 1 calc R U P A 2
H15F H 1.0315 0.4849 1.2929 0.054 Uiso 0.5 1 calc R U P A 2
Fe2 Fe 0.60090(5) 0.02441(4) 0.45104(4) 0.01912(17) Uani 1 1 d . . . . .
O7 O 0.4352(2) 0.04316(19) 0.41923(19) 0.0207(6) Uani 1 1 d . . . . .
O8 O 0.2790(2) 0.0468(2) 0.2491(2) 0.0282(7) Uani 1 1 d . . . . .
O9 O 0.7552(2) 0.0143(2) 0.50455(19) 0.0231(6) Uani 1 1 d . . . . .
O10 O 0.9468(2) -0.0692(2) 0.5727(2) 0.0260(7) Uani 1 1 d . . . . .
O11 O 0.3801(2) -0.06527(19) 0.67975(19) 0.0196(6) Uani 1 1 d . . . . .
O12 O 0.2731(2) -0.16870(18) 0.79949(19) 0.0206(6) Uani 1 1 d . . . . .
N3 N 0.5995(3) 0.1633(2) 0.5417(2) 0.0216(8) Uani 1 1 d . . . . .
N4 N 0.4338(3) 0.1312(2) 0.6070(2) 0.0196(7) Uani 1 1 d . . . . .
C25 C 0.3886(3) 0.1345(3) 0.3901(3) 0.0227(9) Uani 1 1 d . . . . .
C26 C 0.3062(4) 0.1395(3) 0.3035(3) 0.0257(10) Uani 1 1 d . . . . .
C27 C 0.2563(4) 0.2338(3) 0.2788(3) 0.0300(11) Uani 1 1 d . . . . .
H27 H 0.1987 0.2369 0.2211 0.036 Uiso 1 1 calc R U . . .
C28 C 0.2896(4) 0.3238(3) 0.3373(3) 0.0350(12) Uani 1 1 d . . . . .
H28 H 0.2576 0.3887 0.3174 0.042 Uiso 1 1 calc R U . . .
C29 C 0.3698(4) 0.3194(3) 0.4252(3) 0.0302(11) Uani 1 1 d . . . . .
H29 H 0.3916 0.3806 0.4662 0.036 Uiso 1 1 calc R U . . .
C30 C 0.4175(3) 0.2240(3) 0.4519(3) 0.0219(9) Uani 1 1 d . . . . .
C31 C 0.1817(4) 0.0441(3) 0.1712(3) 0.0349(11) Uani 1 1 d . . . . .
H31A H 0.1932 0.0910 0.1177 0.052 Uiso 1 1 calc R U . . .
H31B H 0.1181 0.0668 0.1993 0.052 Uiso 1 1 calc R U . . .
H31C H 0.1671 -0.0275 0.1433 0.052 Uiso 1 1 calc R U . . .
C32 C 0.4917(3) 0.2084(3) 0.5522(3) 0.0206(9) Uani 1 1 d . . . . .
H32 H 0.5050 0.2763 0.5915 0.025 Uiso 1 1 calc R U . . .
C33 C 0.8238(3) 0.0668(3) 0.5784(3) 0.0217(9) Uani 1 1 d . . . . .
C34 C 0.9299(3) 0.0272(3) 0.6138(3) 0.0223(9) Uani 1 1 d . . . . .
C35 C 1.0070(4) 0.0823(3) 0.6843(3) 0.0287(10) Uani 1 1 d . . . . .
H35 H 1.0789 0.0557 0.7056 0.034 Uiso 1 1 calc R U . . .
C36 C 0.9793(4) 0.1783(3) 0.7248(3) 0.0316(11) Uani 1 1 d . . . . .
H36 H 1.0329 0.2166 0.7731 0.038 Uiso 1 1 calc R U . . .
C37 C 0.8761(4) 0.2164(3) 0.6952(3) 0.0286(10) Uani 1 1 d . . . . .
H37 H 0.8574 0.2799 0.7247 0.034 Uiso 1 1 calc R U . . .
C38 C 0.7960(3) 0.1619(3) 0.6202(3) 0.0218(9) Uani 1 1 d . . . . .
C39 C 1.0481(3) -0.1176(3) 0.6147(3) 0.0286(10) Uani 1 1 d . . . . .
H39A H 1.0506 -0.1863 0.5816 0.043 Uiso 1 1 calc R U . . .
H39B H 1.0519 -0.1265 0.6871 0.043 Uiso 1 1 calc R U . . .
H39C H 1.1111 -0.0734 0.6044 0.043 Uiso 1 1 calc R U . . .
C40 C 0.6861(3) 0.2004(3) 0.6024(3) 0.0217(9) Uani 1 1 d . . . . .
H40 H 0.6758 0.2615 0.6404 0.026 Uiso 1 1 calc R U . . .
C41 C 0.3341(3) -0.0089(3) 0.7431(3) 0.0160(8) Uani 1 1 d . . . . .
C42 C 0.2769(3) -0.0612(3) 0.8100(3) 0.0170(8) Uani 1 1 d . . . . .
C43 C 0.2292(3) -0.0062(3) 0.8789(3) 0.0184(9) Uani 1 1 d . . . . .
H43 H 0.1916 -0.0426 0.9235 0.022 Uiso 1 1 calc R U . . .
C44 C 0.2362(3) 0.1041(3) 0.8830(3) 0.0192(9) Uani 1 1 d . . . . .
H44 H 0.2029 0.1419 0.9300 0.023 Uiso 1 1 calc R U . . .
C45 C 0.2906(3) 0.1567(3) 0.8198(3) 0.0184(9) Uani 1 1 d . . . . .
H45 H 0.2953 0.2310 0.8237 0.022 Uiso 1 1 calc R U . . .
C46 C 0.3402(3) 0.1025(3) 0.7485(3) 0.0171(8) Uani 1 1 d . . . . .
C47 C 0.2095(3) -0.2250(3) 0.8605(3) 0.0221(9) Uani 1 1 d . . . . .
H47A H 0.1321 -0.2040 0.8447 0.033 Uiso 1 1 calc R U . . .
H47B H 0.2400 -0.2092 0.9319 0.033 Uiso 1 1 calc R U . . .
H47C H 0.2129 -0.3003 0.8468 0.033 Uiso 1 1 calc R U . . .
C48 C 0.3997(3) 0.1646(3) 0.6868(3) 0.0183(9) Uani 1 1 d . . . . .
H48 H 0.4152 0.2361 0.7065 0.022 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 O3 1.905(3) . ?
Fe1 O5 1.930(3) 2_667 ?
Fe1 O1 2.040(3) . ?
Fe1 O1 2.066(2) 2_667 ?
Fe1 N2 2.129(3) 2_667 ?
Fe1 N1 2.164(3) . ?
O1 C1 1.371(4) . ?
O1 Fe1 2.066(2) 2_667 ?
O2 C2 1.383(5) . ?
O2 C7 1.427(5) . ?
O3 C9 1.315(5) . ?
O5 C17 1.321(5) . ?
O5 Fe1 1.930(3) 2_667 ?
O6 C18 1.365(5) . ?
O6 C23 1.440(4) . ?
N1 C16 1.289(5) . ?
N1 C8 1.484(5) . ?
N2 C24 1.286(5) . ?
N2 C8 1.484(5) . ?
N2 Fe1 2.129(3) 2_667 ?
C1 C6 1.398(5) . ?
C1 C2 1.401(6) . ?
C2 C3 1.392(5) . ?
C3 C4 1.393(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.392(5) . ?
C5 H5 0.9500 . ?
C6 C8 1.513(6) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8 1.0000 . ?
C9 C10 1.421(7) . ?
C9 C14 1.424(6) . ?
C10 C11 1.375(7) . ?
C10 O4 1.426(9) . ?
C10 O4' 1.427(9) . ?
C11 C12 1.402(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.379(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.408(6) . ?
C13 H13 0.9500 . ?
C14 C16 1.432(6) . ?
C16 H16 0.9500 . ?
C17 C22 1.418(5) . ?
C17 C18 1.426(5) . ?
C18 C19 1.371(6) . ?
C19 C20 1.408(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.367(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.407(5) . ?
C21 H21 0.9500 . ?
C22 C24 1.453(5) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 0.9500 . ?
O4 C15 1.159(11) . ?
C15 H15A 0.7111 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
O4' C15' 1.073(12) . ?
C15' H15D 0.9800 . ?
C15' H15E 0.9800 . ?
C15' H15F 0.9800 . ?
Fe2 O9 1.904(3) . ?
Fe2 O11 1.911(3) 2_656 ?
Fe2 O7 2.020(3) . ?
Fe2 O7 2.091(3) 2_656 ?
Fe2 N4 2.124(3) 2_656 ?
Fe2 N3 2.137(3) . ?
O7 C25 1.349(5) . ?
O7 Fe2 2.091(3) 2_656 ?
O8 C26 1.379(4) . ?
O8 C31 1.433(5) . ?
O9 C33 1.331(4) . ?
O10 C34 1.377(5) . ?
O10 C39 1.429(5) . ?
O11 C41 1.324(4) . ?
O11 Fe2 1.912(3) 2_656 ?
O12 C42 1.377(4) . ?
O12 C47 1.435(5) . ?
N3 C40 1.285(5) . ?
N3 C32 1.488(5) . ?
N4 C48 1.298(5) . ?
N4 C32 1.493(5) . ?
N4 Fe2 2.124(3) 2_656 ?
C25 C30 1.397(5) . ?
C25 C26 1.397(6) . ?
C26 C27 1.386(6) . ?
C27 C28 1.388(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.394(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.394(6) . ?
C29 H29 0.9500 . ?
C30 C32 1.503(6) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32 1.0000 . ?
C33 C38 1.406(5) . ?
C33 C34 1.413(6) . ?
C34 C35 1.374(5) . ?
C35 C36 1.409(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.361(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.425(5) . ?
C37 H37 0.9500 . ?
C38 C40 1.428(6) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40 0.9500 . ?
C41 C42 1.416(5) . ?
C41 C46 1.424(5) . ?
C42 C43 1.383(5) . ?
C43 C44 1.410(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.360(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.414(5) . ?
C45 H45 0.9500 . ?
C46 C48 1.448(5) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Fe1 O5 92.26(12) . 2_667 ?
O3 Fe1 O1 169.33(11) . . ?
O5 Fe1 O1 91.90(12) 2_667 . ?
O3 Fe1 O1 94.89(12) . 2_667 ?
O5 Fe1 O1 167.10(12) 2_667 2_667 ?
O1 Fe1 O1 82.97(12) . 2_667 ?
O3 Fe1 N2 102.47(13) . 2_667 ?
O5 Fe1 N2 86.48(11) 2_667 2_667 ?
O1 Fe1 N2 87.59(12) . 2_667 ?
O1 Fe1 N2 81.51(11) 2_667 2_667 ?
O3 Fe1 N1 87.39(13) . . ?
O5 Fe1 N1 108.41(11) 2_667 . ?
O1 Fe1 N1 81.97(12) . . ?
O1 Fe1 N1 82.67(11) 2_667 . ?
N2 Fe1 N1 161.99(12) 2_667 . ?
C1 O1 Fe1 119.9(2) . . ?
C1 O1 Fe1 122.7(2) . 2_667 ?
Fe1 O1 Fe1 97.03(12) . 2_667 ?
C2 O2 C7 118.9(4) . . ?
C9 O3 Fe1 131.3(3) . . ?
C17 O5 Fe1 121.9(2) . 2_667 ?
C18 O6 C23 117.2(3) . . ?
C16 N1 C8 117.2(3) . . ?
C16 N1 Fe1 122.8(3) . . ?
C8 N1 Fe1 120.0(3) . . ?
C24 N2 C8 117.2(3) . . ?
C24 N2 Fe1 121.4(3) . 2_667 ?
C8 N2 Fe1 120.6(2) . 2_667 ?
O1 C1 C6 118.7(4) . . ?
O1 C1 C2 122.6(4) . . ?
C6 C1 C2 118.7(4) . . ?
O2 C2 C3 116.3(4) . . ?
O2 C2 C1 124.2(4) . . ?
C3 C2 C1 119.5(4) . . ?
C2 C3 C4 120.9(4) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C5 C4 C3 120.1(4) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 119.1(4) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C5 C6 C1 121.6(4) . . ?
C5 C6 C8 122.1(4) . . ?
C1 C6 C8 116.2(3) . . ?
O2 C7 H7A 109.5 . . ?
O2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
O2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C8 N1 109.5(3) . . ?
N2 C8 C6 108.8(3) . . ?
N1 C8 C6 108.7(3) . . ?
N2 C8 H8 109.9 . . ?
N1 C8 H8 109.9 . . ?
C6 C8 H8 109.9 . . ?
O3 C9 C10 119.8(4) . . ?
O3 C9 C14 122.7(4) . . ?
C10 C9 C14 117.5(4) . . ?
C11 C10 C9 121.1(4) . . ?
C11 C10 O4 109.3(5) . . ?
C9 C10 O4 128.0(5) . . ?
C11 C10 O4' 134.4(5) . . ?
C9 C10 O4' 103.6(5) . . ?
C10 C11 C12 121.4(5) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C13 C12 C11 118.6(5) . . ?
C13 C12 H12 120.7 . . ?
C11 C12 H12 120.7 . . ?
C12 C13 C14 121.7(4) . . ?
C12 C13 H13 119.1 . . ?
C14 C13 H13 119.1 . . ?
C13 C14 C9 119.6(4) . . ?
C13 C14 C16 117.8(4) . . ?
C9 C14 C16 122.6(4) . . ?
N1 C16 C14 127.8(4) . . ?
N1 C16 H16 116.1 . . ?
C14 C16 H16 116.1 . . ?
O5 C17 C22 123.0(3) . . ?
O5 C17 C18 119.5(3) . . ?
C22 C17 C18 117.4(4) . . ?
O6 C18 C19 125.5(3) . . ?
O6 C18 C17 113.7(3) . . ?
C19 C18 C17 120.8(4) . . ?
C18 C19 C20 120.8(4) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C21 C20 C19 119.8(4) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C20 C21 C22 120.7(4) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C21 C22 C17 120.4(4) . . ?
C21 C22 C24 117.3(3) . . ?
C17 C22 C24 122.3(4) . . ?
O6 C23 H23A 109.5 . . ?
O6 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O6 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N2 C24 C22 124.9(3) . . ?
N2 C24 H24 117.5 . . ?
C22 C24 H24 117.5 . . ?
C15 O4 C10 124.9(8) . . ?
O4 C15 H15A 103.9 . . ?
O4 C15 H15B 109.4 . . ?
H15A C15 H15B 78.1 . . ?
O4 C15 H15C 110.0 . . ?
H15A C15 H15C 139.6 . . ?
H15B C15 H15C 109.5 . . ?
C15' O4' C10 127.9(9) . . ?
O4' C15' H15D 109.5 . . ?
O4' C15' H15E 109.5 . . ?
H15D C15' H15E 109.5 . . ?
O4' C15' H15F 109.5 . . ?
H15D C15' H15F 109.5 . . ?
H15E C15' H15F 109.5 . . ?
O9 Fe2 O11 95.24(12) . 2_656 ?
O9 Fe2 O7 169.89(11) . . ?
O11 Fe2 O7 93.25(11) 2_656 . ?
O9 Fe2 O7 89.64(11) . 2_656 ?
O11 Fe2 O7 169.92(10) 2_656 2_656 ?
O7 Fe2 O7 82.83(11) . 2_656 ?
O9 Fe2 N4 99.16(12) . 2_656 ?
O11 Fe2 N4 88.79(11) 2_656 2_656 ?
O7 Fe2 N4 86.46(11) . 2_656 ?
O7 Fe2 N4 81.72(11) 2_656 2_656 ?
O9 Fe2 N3 89.10(12) . . ?
O11 Fe2 N3 107.96(12) 2_656 . ?
O7 Fe2 N3 83.08(11) . . ?
O7 Fe2 N3 80.88(11) 2_656 . ?
N4 Fe2 N3 160.67(12) 2_656 . ?
C25 O7 Fe2 123.3(2) . . ?
C25 O7 Fe2 118.4(2) . 2_656 ?
Fe2 O7 Fe2 97.17(11) . 2_656 ?
C26 O8 C31 117.5(3) . . ?
C33 O9 Fe2 132.5(3) . . ?
C34 O10 C39 116.2(3) . . ?
C41 O11 Fe2 125.8(2) . 2_656 ?
C42 O12 C47 116.8(3) . . ?
C40 N3 C32 116.5(3) . . ?
C40 N3 Fe2 122.7(3) . . ?
C32 N3 Fe2 119.7(2) . . ?
C48 N4 C32 117.6(3) . . ?
C48 N4 Fe2 121.8(3) . 2_656 ?
C32 N4 Fe2 120.4(2) . 2_656 ?
O7 C25 C30 119.1(4) . . ?
O7 C25 C26 121.2(3) . . ?
C30 C25 C26 119.5(4) . . ?
O8 C26 C27 124.5(4) . . ?
O8 C26 C25 115.9(4) . . ?
C27 C26 C25 119.6(4) . . ?
C26 C27 C28 120.7(4) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 H27 119.6 . . ?
C27 C28 C29 120.3(4) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C30 C29 C28 119.0(4) . . ?
C30 C29 H29 120.5 . . ?
C28 C29 H29 120.5 . . ?
C29 C30 C25 120.8(4) . . ?
C29 C30 C32 122.5(3) . . ?
C25 C30 C32 116.4(4) . . ?
O8 C31 H31A 109.5 . . ?
O8 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O8 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N3 C32 N4 107.2(3) . . ?
N3 C32 C30 112.3(3) . . ?
N4 C32 C30 107.2(3) . . ?
N3 C32 H32 110.0 . . ?
N4 C32 H32 110.0 . . ?
C30 C32 H32 110.0 . . ?
O9 C33 C38 122.6(4) . . ?
O9 C33 C34 118.6(3) . . ?
C38 C33 C34 118.7(3) . . ?
C35 C34 O10 124.6(4) . . ?
C35 C34 C33 121.0(4) . . ?
O10 C34 C33 114.4(3) . . ?
C34 C35 C36 119.9(4) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C37 C36 C35 120.4(4) . . ?
C37 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C36 C37 C38 120.6(4) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 H37 119.7 . . ?
C33 C38 C37 119.3(4) . . ?
C33 C38 C40 123.3(3) . . ?
C37 C38 C40 116.8(4) . . ?
O10 C39 H39A 109.5 . . ?
O10 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
O10 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N3 C40 C38 128.5(4) . . ?
N3 C40 H40 115.7 . . ?
C38 C40 H40 115.7 . . ?
O11 C41 C42 118.8(3) . . ?
O11 C41 C46 123.2(3) . . ?
C42 C41 C46 117.9(3) . . ?
O12 C42 C43 124.1(4) . . ?
O12 C42 C41 114.7(3) . . ?
C43 C42 C41 121.2(3) . . ?
C42 C43 C44 119.9(4) . . ?
C42 C43 H43 120.1 . . ?
C44 C43 H43 120.1 . . ?
C45 C44 C43 120.3(4) . . ?
C45 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
C44 C45 C46 121.0(3) . . ?
C44 C45 H45 119.5 . . ?
C46 C45 H45 119.5 . . ?
C45 C46 C41 119.6(4) . . ?
C45 C46 C48 117.3(3) . . ?
C41 C46 C48 123.0(3) . . ?
O12 C47 H47A 109.5 . . ?
O12 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
O12 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N4 C48 C46 125.8(3) . . ?
N4 C48 H48 117.1 . . ?
C46 C48 H48 117.1 . . ?

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
Fe1 O1 C1 C6 62.0(4) . . . . ?
Fe1 O1 C1 C6 -60.4(5) 2_667 . . . ?
Fe1 O1 C1 C2 -118.1(4) . . . . ?
Fe1 O1 C1 C2 119.5(4) 2_667 . . . ?
C7 O2 C2 C3 -140.9(4) . . . . ?
C7 O2 C2 C1 42.3(5) . . . . ?
O1 C1 C2 O2 -4.8(6) . . . . ?
C6 C1 C2 O2 175.0(4) . . . . ?
O1 C1 C2 C3 178.4(4) . . . . ?
C6 C1 C2 C3 -1.7(6) . . . . ?
O2 C2 C3 C4 -176.2(4) . . . . ?
C1 C2 C3 C4 0.8(6) . . . . ?
C2 C3 C4 C5 0.8(6) . . . . ?
C3 C4 C5 C6 -1.5(6) . . . . ?
C4 C5 C6 C1 0.6(6) . . . . ?
C4 C5 C6 C8 179.1(4) . . . . ?
O1 C1 C6 C5 -179.1(3) . . . . ?
C2 C1 C6 C5 1.0(6) . . . . ?
O1 C1 C6 C8 2.3(5) . . . . ?
C2 C1 C6 C8 -177.6(4) . . . . ?
C24 N2 C8 N1 -134.9(4) . . . . ?
Fe1 N2 C8 N1 55.2(4) 2_667 . . . ?
C24 N2 C8 C6 106.5(4) . . . . ?
Fe1 N2 C8 C6 -63.5(4) 2_667 . . . ?
C16 N1 C8 N2 121.6(4) . . . . ?
Fe1 N1 C8 N2 -61.4(4) . . . . ?
C16 N1 C8 C6 -119.7(4) . . . . ?
Fe1 N1 C8 C6 57.4(3) . . . . ?
C5 C6 C8 N2 -120.7(4) . . . . ?
C1 C6 C8 N2 57.8(4) . . . . ?
C5 C6 C8 N1 120.1(4) . . . . ?
C1 C6 C8 N1 -61.4(4) . . . . ?
Fe1 O3 C9 C10 153.7(3) . . . . ?
Fe1 O3 C9 C14 -27.8(6) . . . . ?
O3 C9 C10 C11 176.3(4) . . . . ?
C14 C9 C10 C11 -2.3(7) . . . . ?
O3 C9 C10 O4 12.0(8) . . . . ?
C14 C9 C10 O4 -166.5(6) . . . . ?
O3 C9 C10 O4' -13.1(6) . . . . ?
C14 C9 C10 O4' 168.3(5) . . . . ?
C9 C10 C11 C12 0.5(8) . . . . ?
O4 C10 C11 C12 167.4(5) . . . . ?
O4' C10 C11 C12 -166.6(7) . . . . ?
C10 C11 C12 C13 0.6(7) . . . . ?
C11 C12 C13 C14 0.1(7) . . . . ?
C12 C13 C14 C9 -1.9(6) . . . . ?
C12 C13 C14 C16 177.1(4) . . . . ?
O3 C9 C14 C13 -175.6(4) . . . . ?
C10 C9 C14 C13 2.9(6) . . . . ?
O3 C9 C14 C16 5.4(6) . . . . ?
C10 C9 C14 C16 -176.0(4) . . . . ?
C8 N1 C16 C14 176.0(3) . . . . ?
Fe1 N1 C16 C14 -0.9(5) . . . . ?
C13 C14 C16 N1 -171.1(4) . . . . ?
C9 C14 C16 N1 7.9(6) . . . . ?
Fe1 O5 C17 C22 40.8(5) 2_667 . . . ?
Fe1 O5 C17 C18 -141.7(3) 2_667 . . . ?
C23 O6 C18 C19 0.4(6) . . . . ?
C23 O6 C18 C17 179.3(4) . . . . ?
O5 C17 C18 O6 0.2(6) . . . . ?
C22 C17 C18 O6 177.9(4) . . . . ?
O5 C17 C18 C19 179.3(4) . . . . ?
C22 C17 C18 C19 -3.0(6) . . . . ?
O6 C18 C19 C20 -179.2(4) . . . . ?
C17 C18 C19 C20 1.8(7) . . . . ?
C18 C19 C20 C21 1.0(7) . . . . ?
C19 C20 C21 C22 -2.4(7) . . . . ?
C20 C21 C22 C17 1.1(7) . . . . ?
C20 C21 C22 C24 -180.0(4) . . . . ?
O5 C17 C22 C21 179.2(4) . . . . ?
C18 C17 C22 C21 1.6(6) . . . . ?
O5 C17 C22 C24 0.3(7) . . . . ?
C18 C17 C22 C24 -177.3(4) . . . . ?
C8 N2 C24 C22 -176.8(4) . . . . ?
Fe1 N2 C24 C22 -7.0(6) 2_667 . . . ?
C21 C22 C24 N2 164.2(4) . . . . ?
C17 C22 C24 N2 -16.9(7) . . . . ?
C11 C10 O4 C15 64.9(14) . . . . ?
C9 C10 O4 C15 -129.3(12) . . . . ?
C11 C10 O4' C15' 34.0(18) . . . . ?
C9 C10 O4' C15' -134.7(13) . . . . ?
Fe2 O7 C25 C30 -56.5(4) . . . . ?
Fe2 O7 C25 C30 65.2(4) 2_656 . . . ?
Fe2 O7 C25 C26 128.4(3) . . . . ?
Fe2 O7 C25 C26 -109.9(4) 2_656 . . . ?
C31 O8 C26 C27 -10.2(6) . . . . ?
C31 O8 C26 C25 168.7(4) . . . . ?
O7 C25 C26 O8 -2.1(6) . . . . ?
C30 C25 C26 O8 -177.2(3) . . . . ?
O7 C25 C26 C27 176.8(4) . . . . ?
C30 C25 C26 C27 1.7(6) . . . . ?
O8 C26 C27 C28 -179.3(4) . . . . ?
C25 C26 C27 C28 1.9(6) . . . . ?
C26 C27 C28 C29 -3.5(7) . . . . ?
C27 C28 C29 C30 1.4(7) . . . . ?
C28 C29 C30 C25 2.3(6) . . . . ?
C28 C29 C30 C32 -170.8(4) . . . . ?
O7 C25 C30 C29 -179.0(4) . . . . ?
C26 C25 C30 C29 -3.8(6) . . . . ?
O7 C25 C30 C32 -5.5(5) . . . . ?
C26 C25 C30 C32 169.7(4) . . . . ?
C40 N3 C32 N4 -102.5(4) . . . . ?
Fe2 N3 C32 N4 65.6(3) . . . . ?
C40 N3 C32 C30 139.9(3) . . . . ?
Fe2 N3 C32 C30 -52.0(4) . . . . ?
C48 N4 C32 N3 126.9(4) . . . . ?
Fe2 N4 C32 N3 -57.5(3) 2_656 . . . ?
C48 N4 C32 C30 -112.3(4) . . . . ?
Fe2 N4 C32 C30 63.3(4) 2_656 . . . ?
C29 C30 C32 N3 -127.4(4) . . . . ?
C25 C30 C32 N3 59.3(4) . . . . ?
C29 C30 C32 N4 115.1(4) . . . . ?
C25 C30 C32 N4 -58.2(4) . . . . ?
Fe2 O9 C33 C38 -14.7(6) . . . . ?
Fe2 O9 C33 C34 167.5(3) . . . . ?
C39 O10 C34 C35 6.3(6) . . . . ?
C39 O10 C34 C33 -173.1(3) . . . . ?
O9 C33 C34 C35 174.9(4) . . . . ?
C38 C33 C34 C35 -3.1(6) . . . . ?
O9 C33 C34 O10 -5.8(5) . . . . ?
C38 C33 C34 O10 176.3(3) . . . . ?
O10 C34 C35 C36 -177.1(4) . . . . ?
C33 C34 C35 C36 2.2(6) . . . . ?
C34 C35 C36 C37 0.5(7) . . . . ?
C35 C36 C37 C38 -2.3(7) . . . . ?
O9 C33 C38 C37 -176.5(4) . . . . ?
C34 C33 C38 C37 1.3(6) . . . . ?
O9 C33 C38 C40 12.7(6) . . . . ?
C34 C33 C38 C40 -169.5(4) . . . . ?
C36 C37 C38 C33 1.3(6) . . . . ?
C36 C37 C38 C40 172.7(4) . . . . ?
C32 N3 C40 C38 169.3(4) . . . . ?
Fe2 N3 C40 C38 1.6(6) . . . . ?
C33 C38 C40 N3 -6.6(7) . . . . ?
C37 C38 C40 N3 -177.6(4) . . . . ?
Fe2 O11 C41 C42 149.3(3) 2_656 . . . ?
Fe2 O11 C41 C46 -31.5(5) 2_656 . . . ?
C47 O12 C42 C43 3.9(5) . . . . ?
C47 O12 C42 C41 -175.7(3) . . . . ?
O11 C41 C42 O12 -1.6(5) . . . . ?
C46 C41 C42 O12 179.2(3) . . . . ?
O11 C41 C42 C43 178.8(3) . . . . ?
C46 C41 C42 C43 -0.4(5) . . . . ?
O12 C42 C43 C44 -179.1(3) . . . . ?
C41 C42 C43 C44 0.5(6) . . . . ?
C42 C43 C44 C45 -0.5(6) . . . . ?
C43 C44 C45 C46 0.5(6) . . . . ?
C44 C45 C46 C41 -0.5(6) . . . . ?
C44 C45 C46 C48 -177.9(3) . . . . ?
O11 C41 C46 C45 -178.7(3) . . . . ?
C42 C41 C46 C45 0.5(5) . . . . ?
O11 C41 C46 C48 -1.6(6) . . . . ?
C42 C41 C46 C48 177.6(3) . . . . ?
C32 N4 C48 C46 178.6(4) . . . . ?
Fe2 N4 C48 C46 3.0(6) 2_656 . . . ?
C45 C46 C48 N4 -167.5(4) . . . . ?
C41 C46 C48 N4 15.3(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
C7 H7B O5 0.98 2.40 3.304(6) 153.8 2_667
C23 H23C O10 0.98 2.64 3.187(4) 115.1 2_656
C39 H39C O9 0.98 2.52 3.409(5) 150.5 2_756
C40 H40 O2 0.95 2.48 3.338(5) 149.5 2_667
C47 H47C O3 0.98 2.51 3.395(5) 149.8 2_657
C47 H47C O4' 0.98 2.45 3.191(8) 132.1 2_657

_refine_diff_density_max         0.660
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.090

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1487768'
_audit_update_record             
;
2016-06-27 deposited with the CCDC.
2017-02-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H60 Fe2 N6 O12'
_chemical_formula_weight         1144.82

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                   11.1136(13)
_cell_length_b                   11.1242(13)
_cell_length_c                   11.8534(14)
_cell_angle_alpha                101.631(2)
_cell_angle_beta                 106.228(2)
_cell_angle_gamma                90.580(2)
_cell_volume                     1374.7(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    4350
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      28.39

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_F_000             598
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.596
_shelx_estimated_absorpt_T_min   0.890
_shelx_estimated_absorpt_T_max   0.943
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.888
_exptl_absorpt_correction_T_max  0.942
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7736
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.831
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_full        24.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             4818
_reflns_number_gt                4342
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0624P)²+1.4573P] 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         4818
_refine_ls_number_parameters     356
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0413
_refine_ls_wR_factor_ref         0.1202
_refine_ls_wR_factor_gt          0.1166
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.59900(3) 0.60443(3) 0.51101(3) 0.01362(13) Uani 1 1 d . . . . .
O1 O 0.51740(15) 0.52994(15) 0.61875(14) 0.0144(4) Uani 1 1 d . . . . .
O2 O 0.48719(18) 0.65179(18) 0.82790(16) 0.0262(4) Uani 1 1 d . . . . .
O3 O 0.69052(16) 0.64437(16) 0.40717(15) 0.0192(4) Uani 1 1 d . . . . .
O4 O 0.77838(18) 0.75975(18) 0.27026(17) 0.0267(4) Uani 1 1 d . . . . .
O5 O 0.32327(16) 0.25809(15) 0.36146(15) 0.0177(4) Uani 1 1 d . . . . .
O6 O 0.15177(17) 0.09566(17) 0.17502(16) 0.0237(4) Uani 1 1 d . . . . .
N1 N 0.71696(18) 0.45213(18) 0.53365(18) 0.0156(4) Uani 1 1 d . . . . .
N2 N 0.56585(19) 0.29423(18) 0.52329(17) 0.0151(4) Uani 1 1 d . . . . .
C1 C 0.5900(2) 0.5064(2) 0.7245(2) 0.0161(5) Uani 1 1 d . . . . .
C2 C 0.5758(2) 0.5683(2) 0.8350(2) 0.0204(5) Uani 1 1 d . . . . .
C3 C 0.6527(3) 0.5412(2) 0.9411(2) 0.0236(6) Uani 1 1 d . . . . .
H3 H 0.6440 0.5820 1.0166 0.028 Uiso 1 1 calc R U . . .
C4 C 0.7417(3) 0.4551(3) 0.9366(2) 0.0245(6) Uani 1 1 d . . . . .
H4 H 0.7932 0.4373 1.0092 0.029 Uiso 1 1 calc R U . . .
C5 C 0.7565(2) 0.3947(2) 0.8277(2) 0.0213(6) Uani 1 1 d . . . . .
H5 H 0.8178 0.3362 0.8251 0.026 Uiso 1 1 calc R U . . .
C6 C 0.6796(2) 0.4212(2) 0.7213(2) 0.0155(5) Uani 1 1 d . . . . .
C7 C 0.4793(3) 0.7281(3) 0.9380(3) 0.0325(7) Uani 1 1 d . . . . .
H7A H 0.5623 0.7703 0.9851 0.039 Uiso 1 1 calc R U . . .
H7B H 0.4509 0.6781 0.9873 0.039 Uiso 1 1 calc R U . . .
C8 C 0.3860(5) 0.8197(4) 0.9028(3) 0.0661(13) Uani 1 1 d . . . . .
H8A H 0.4136 0.8657 0.8510 0.099 Uiso 1 1 calc R U . . .
H8B H 0.3796 0.8769 0.9752 0.099 Uiso 1 1 calc R U . . .
H8C H 0.3037 0.7766 0.8591 0.099 Uiso 1 1 calc R U . . .
C9 C 0.6884(2) 0.3594(2) 0.5990(2) 0.0164(5) Uani 1 1 d . . . . .
H9 H 0.7553 0.2996 0.6073 0.020 Uiso 1 1 calc R U . . .
C10 C 0.7790(2) 0.5929(2) 0.3639(2) 0.0180(5) Uani 1 1 d . . . . .
C11 C 0.8287(2) 0.6512(2) 0.2884(2) 0.0212(6) Uani 1 1 d . . . . .
C12 C 0.9216(3) 0.6000(3) 0.2408(2) 0.0250(6) Uani 1 1 d . . . . .
H12 H 0.9535 0.6405 0.1907 0.030 Uiso 1 1 calc R U . . .
C13 C 0.9690(2) 0.4895(3) 0.2658(2) 0.0259(6) Uani 1 1 d . . . . .
H13 H 1.0317 0.4543 0.2317 0.031 Uiso 1 1 calc R U . . .
C14 C 0.9251(2) 0.4316(3) 0.3396(2) 0.0242(6) Uani 1 1 d . . . . .
H14 H 0.9579 0.3567 0.3567 0.029 Uiso 1 1 calc R U . . .
C15 C 0.8308(2) 0.4830(2) 0.3907(2) 0.0187(5) Uani 1 1 d . . . . .
C16 C 0.8327(3) 0.8262(3) 0.2024(3) 0.0293(6) Uani 1 1 d . . . . .
H16A H 0.8174 0.7782 0.1191 0.035 Uiso 1 1 calc R U . . .
H16B H 0.9245 0.8412 0.2397 0.035 Uiso 1 1 calc R U . . .
C17 C 0.7722(3) 0.9465(3) 0.2016(3) 0.0377(7) Uani 1 1 d . . . . .
H17A H 0.8071 0.9936 0.1551 0.057 Uiso 1 1 calc R U . . .
H17B H 0.7888 0.9937 0.2843 0.057 Uiso 1 1 calc R U . . .
H17C H 0.6813 0.9306 0.1648 0.057 Uiso 1 1 calc R U . . .
C18 C 0.7937(2) 0.4183(2) 0.4710(2) 0.0181(5) Uani 1 1 d . . . . .
H18 H 0.8298 0.3422 0.4787 0.022 Uiso 1 1 calc R U . . .
C19 C 0.3557(2) 0.1466(2) 0.3252(2) 0.0167(5) Uani 1 1 d . . . . .
C20 C 0.2701(2) 0.0629(2) 0.2301(2) 0.0208(6) Uani 1 1 d . . . . .
C21 C 0.2991(3) -0.0568(2) 0.1943(2) 0.0254(6) Uani 1 1 d . . . . .
H21 H 0.2394 -0.1116 0.1311 0.030 Uiso 1 1 calc R U . . .
C22 C 0.4143(3) -0.0986(2) 0.2492(2) 0.0258(6) Uani 1 1 d . . . . .
H22 H 0.4326 -0.1813 0.2246 0.031 Uiso 1 1 calc R U . . .
C23 C 0.5008(3) -0.0186(2) 0.3393(2) 0.0212(5) Uani 1 1 d . . . . .
H23 H 0.5800 -0.0460 0.3759 0.025 Uiso 1 1 calc R U . . .
C24 C 0.4738(2) 0.1036(2) 0.3783(2) 0.0177(5) Uani 1 1 d . . . . .
C25 C 0.1488(3) 0.1996(3) 0.1192(3) 0.0311(7) Uani 1 1 d . . . . .
H25A H 0.2082 0.1914 0.0699 0.037 Uiso 1 1 calc R U . . .
H25B H 0.1735 0.2767 0.1813 0.037 Uiso 1 1 calc R U . . .
C26 C 0.0174(3) 0.2029(3) 0.0413(3) 0.0353(7) Uani 1 1 d . . . . .
H26A H -0.0047 0.1280 -0.0220 0.053 Uiso 1 1 calc R U . . .
H26B H 0.0120 0.2750 0.0048 0.053 Uiso 1 1 calc R U . . .
H26C H -0.0409 0.2080 0.0904 0.053 Uiso 1 1 calc R U . . .
C27 C 0.5731(2) 0.1824(2) 0.4699(2) 0.0168(5) Uani 1 1 d . . . . .
H27 H 0.6520 0.1483 0.4932 0.020 Uiso 1 1 calc R U . . .
N3 N 0.1317(3) -0.0882(3) 0.4419(3) 0.0600(9) Uani 1 1 d . . . . .
C28 C 0.1131(3) 0.0138(3) 0.4343(3) 0.0404(8) Uani 1 1 d . . . . .
C29 C 0.0881(3) 0.1369(3) 0.4267(3) 0.0366(7) Uani 1 1 d . . . . .
H29A H 0.0578 0.1423 0.3421 0.055 Uiso 1 1 calc R U . . .
H29B H 0.1653 0.1903 0.4660 0.055 Uiso 1 1 calc R U . . .
H29C H 0.0238 0.1633 0.4669 0.055 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 O3 1.9127(18) . ?
Fe1 O5 1.9187(17) 2_666 ?
Fe1 O1 2.0482(16) 2_666 ?
Fe1 O1 2.0490(17) . ?
Fe1 N2 2.146(2) 2_666 ?
Fe1 N1 2.166(2) . ?
O1 C1 1.364(3) . ?
O1 Fe1 2.0483(16) 2_666 ?
O2 C2 1.357(3) . ?
O2 C7 1.432(3) . ?
O3 C10 1.315(3) . ?
O4 C11 1.367(3) . ?
O4 C16 1.436(3) . ?
O5 C19 1.316(3) . ?
O5 Fe1 1.9187(17) 2_666 ?
O6 C20 1.384(3) . ?
O6 C25 1.440(3) . ?
N1 C18 1.292(3) . ?
N1 C9 1.489(3) . ?
N2 C27 1.292(3) . ?
N2 C9 1.490(3) . ?
N2 Fe1 2.146(2) 2_666 ?
C1 C6 1.385(4) . ?
C1 C2 1.403(4) . ?
C2 C3 1.400(4) . ?
C3 C4 1.388(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.399(3) . ?
C5 H5 0.9500 . ?
C6 C9 1.505(3) . ?
C7 C8 1.497(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9 1.0000 . ?
C10 C15 1.413(4) . ?
C10 C11 1.425(4) . ?
C11 C12 1.384(4) . ?
C12 C13 1.397(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.370(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.421(4) . ?
C14 H14 0.9500 . ?
C15 C18 1.444(4) . ?
C16 C17 1.504(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18 0.9500 . ?
C19 C20 1.415(3) . ?
C19 C24 1.422(4) . ?
C20 C21 1.383(4) . ?
C21 C22 1.396(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.371(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.408(4) . ?
C23 H23 0.9500 . ?
C24 C27 1.447(3) . ?
C25 C26 1.499(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27 0.9500 . ?
N3 C28 1.171(5) . ?
C28 C29 1.415(5) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?

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
O3 Fe1 O5 93.29(8) . 2_666 ?
O3 Fe1 O1 94.49(7) . 2_666 ?
O5 Fe1 O1 168.27(7) 2_666 2_666 ?
O3 Fe1 O1 168.83(7) . . ?
O5 Fe1 O1 92.41(7) 2_666 . ?
O1 Fe1 O1 81.47(7) 2_666 . ?
O3 Fe1 N2 105.03(8) . 2_666 ?
O5 Fe1 N2 87.22(7) 2_666 2_666 ?
O1 Fe1 N2 82.28(7) 2_666 2_666 ?
O1 Fe1 N2 84.83(7) . 2_666 ?
O3 Fe1 N1 87.34(8) . . ?
O5 Fe1 N1 107.41(7) 2_666 . ?
O1 Fe1 N1 81.74(7) 2_666 . ?
O1 Fe1 N1 81.78(7) . . ?
N2 Fe1 N1 160.49(8) 2_666 . ?
C1 O1 Fe1 121.87(14) . 2_666 ?
C1 O1 Fe1 119.99(14) . . ?
Fe1 O1 Fe1 98.53(7) 2_666 . ?
C2 O2 C7 117.6(2) . . ?
C10 O3 Fe1 134.54(17) . . ?
C11 O4 C16 116.1(2) . . ?
C19 O5 Fe1 134.42(16) . 2_666 ?
C20 O6 C25 115.7(2) . . ?
C18 N1 C9 114.4(2) . . ?
C18 N1 Fe1 123.69(17) . . ?
C9 N1 Fe1 119.91(15) . . ?
C27 N2 C9 114.7(2) . . ?
C27 N2 Fe1 125.02(17) . 2_666 ?
C9 N2 Fe1 119.53(15) . 2_666 ?
O1 C1 C6 118.8(2) . . ?
O1 C1 C2 120.9(2) . . ?
C6 C1 C2 120.2(2) . . ?
O2 C2 C3 125.9(2) . . ?
O2 C2 C1 115.4(2) . . ?
C3 C2 C1 118.7(2) . . ?
C4 C3 C2 120.4(2) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C5 C4 C3 120.9(2) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 119.0(2) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 H5 120.5 . . ?
C1 C6 C5 120.8(2) . . ?
C1 C6 C9 116.6(2) . . ?
C5 C6 C9 122.6(2) . . ?
O2 C7 C8 106.0(2) . . ?
O2 C7 H7A 110.5 . . ?
C8 C7 H7A 110.5 . . ?
O2 C7 H7B 110.5 . . ?
C8 C7 H7B 110.5 . . ?
H7A C7 H7B 108.7 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 N1 105.97(18) . . ?
N2 C9 C6 110.7(2) . . ?
N1 C9 C6 110.7(2) . . ?
N2 C9 H9 109.8 . . ?
N1 C9 H9 109.8 . . ?
C6 C9 H9 109.8 . . ?
O3 C10 C15 123.5(2) . . ?
O3 C10 C11 119.3(2) . . ?
C15 C10 C11 117.3(2) . . ?
O4 C11 C12 124.5(3) . . ?
O4 C11 C10 114.3(2) . . ?
C12 C11 C10 121.1(3) . . ?
C11 C12 C13 120.6(3) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C14 C13 C12 120.1(3) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 120.4(3) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C10 C15 C14 120.5(2) . . ?
C10 C15 C18 122.9(2) . . ?
C14 C15 C18 116.6(2) . . ?
O4 C16 C17 107.7(2) . . ?
O4 C16 H16A 110.2 . . ?
C17 C16 H16A 110.2 . . ?
O4 C16 H16B 110.2 . . ?
C17 C16 H16B 110.2 . . ?
H16A C16 H16B 108.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N1 C18 C15 127.3(2) . . ?
N1 C18 H18 116.3 . . ?
C15 C18 H18 116.3 . . ?
O5 C19 C20 119.8(2) . . ?
O5 C19 C24 123.2(2) . . ?
C20 C19 C24 117.0(2) . . ?
O6 C20 C21 117.8(2) . . ?
O6 C20 C19 121.0(2) . . ?
C21 C20 C19 121.0(2) . . ?
C20 C21 C22 121.3(2) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
C23 C22 C21 119.1(2) . . ?
C23 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
C22 C23 C24 121.0(2) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C23 C24 C19 120.5(2) . . ?
C23 C24 C27 116.8(2) . . ?
C19 C24 C27 122.6(2) . . ?
O6 C25 C26 107.8(2) . . ?
O6 C25 H25A 110.1 . . ?
C26 C25 H25A 110.1 . . ?
O6 C25 H25B 110.1 . . ?
C26 C25 H25B 110.1 . . ?
H25A C25 H25B 108.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N2 C27 C24 126.9(2) . . ?
N2 C27 H27 116.6 . . ?
C24 C27 H27 116.6 . . ?
N3 C28 C29 178.4(4) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 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
Fe1 O1 C1 C6 61.0(3) 2_666 . . . ?
Fe1 O1 C1 C6 -63.0(3) . . . . ?
Fe1 O1 C1 C2 -119.8(2) 2_666 . . . ?
Fe1 O1 C1 C2 116.2(2) . . . . ?
C7 O2 C2 C3 6.6(4) . . . . ?
C7 O2 C2 C1 -172.6(2) . . . . ?
O1 C1 C2 O2 -0.5(4) . . . . ?
C6 C1 C2 O2 178.6(2) . . . . ?
O1 C1 C2 C3 -179.8(2) . . . . ?
C6 C1 C2 C3 -0.7(4) . . . . ?
O2 C2 C3 C4 -178.9(3) . . . . ?
C1 C2 C3 C4 0.3(4) . . . . ?
C2 C3 C4 C5 0.2(4) . . . . ?
C3 C4 C5 C6 -0.4(4) . . . . ?
O1 C1 C6 C5 179.7(2) . . . . ?
C2 C1 C6 C5 0.5(4) . . . . ?
O1 C1 C6 C9 -0.7(3) . . . . ?
C2 C1 C6 C9 -179.9(2) . . . . ?
C4 C5 C6 C1 0.0(4) . . . . ?
C4 C5 C6 C9 -179.6(2) . . . . ?
C2 O2 C7 C8 173.4(3) . . . . ?
C27 N2 C9 N1 108.4(2) . . . . ?
Fe1 N2 C9 N1 -62.2(2) 2_666 . . . ?
C27 N2 C9 C6 -131.5(2) . . . . ?
Fe1 N2 C9 C6 57.8(2) 2_666 . . . ?
C18 N1 C9 N2 -98.5(2) . . . . ?
Fe1 N1 C9 N2 66.1(2) . . . . ?
C18 N1 C9 C6 141.5(2) . . . . ?
Fe1 N1 C9 C6 -54.0(2) . . . . ?
C1 C6 C9 N2 -58.2(3) . . . . ?
C5 C6 C9 N2 121.4(2) . . . . ?
C1 C6 C9 N1 59.0(3) . . . . ?
C5 C6 C9 N1 -121.4(2) . . . . ?
Fe1 O3 C10 C15 -0.5(4) . . . . ?
Fe1 O3 C10 C11 -178.83(16) . . . . ?
C16 O4 C11 C12 -3.6(4) . . . . ?
C16 O4 C11 C10 175.3(2) . . . . ?
O3 C10 C11 O4 1.2(3) . . . . ?
C15 C10 C11 O4 -177.3(2) . . . . ?
O3 C10 C11 C12 -179.9(2) . . . . ?
C15 C10 C11 C12 1.7(4) . . . . ?
O4 C11 C12 C13 178.9(2) . . . . ?
C10 C11 C12 C13 0.1(4) . . . . ?
C11 C12 C13 C14 -1.1(4) . . . . ?
C12 C13 C14 C15 0.3(4) . . . . ?
O3 C10 C15 C14 179.2(2) . . . . ?
C11 C10 C15 C14 -2.4(3) . . . . ?
O3 C10 C15 C18 -1.7(4) . . . . ?
C11 C10 C15 C18 176.7(2) . . . . ?
C13 C14 C15 C10 1.4(4) . . . . ?
C13 C14 C15 C18 -177.7(2) . . . . ?
C11 O4 C16 C17 -175.4(2) . . . . ?
C9 N1 C18 C15 174.4(2) . . . . ?
Fe1 N1 C18 C15 10.5(3) . . . . ?
C10 C15 C18 N1 -4.3(4) . . . . ?
C14 C15 C18 N1 174.8(2) . . . . ?
Fe1 O5 C19 C20 175.61(18) 2_666 . . . ?
Fe1 O5 C19 C24 -3.6(4) 2_666 . . . ?
C25 O6 C20 C21 -124.3(3) . . . . ?
C25 O6 C20 C19 59.8(3) . . . . ?
O5 C19 C20 O6 -0.8(4) . . . . ?
C24 C19 C20 O6 178.4(2) . . . . ?
O5 C19 C20 C21 -176.6(2) . . . . ?
C24 C19 C20 C21 2.6(4) . . . . ?
O6 C20 C21 C22 -177.1(2) . . . . ?
C19 C20 C21 C22 -1.1(4) . . . . ?
C20 C21 C22 C23 -0.9(4) . . . . ?
C21 C22 C23 C24 1.3(4) . . . . ?
C22 C23 C24 C19 0.3(4) . . . . ?
C22 C23 C24 C27 -177.2(2) . . . . ?
O5 C19 C24 C23 177.0(2) . . . . ?
C20 C19 C24 C23 -2.2(4) . . . . ?
O5 C19 C24 C27 -5.6(4) . . . . ?
C20 C19 C24 C27 175.2(2) . . . . ?
C20 O6 C25 C26 167.1(2) . . . . ?
C9 N2 C27 C24 -170.4(2) . . . . ?
Fe1 N2 C27 C24 -0.4(4) 2_666 . . . ?
C23 C24 C27 N2 -175.3(2) . . . . ?
C19 C24 C27 N2 7.2(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
C25 H25B O5 0.99 2.36 2.922(3) 115.2 .
C27 H27 N3 0.95 2.45 3.399(4) 172.4 2_656
C29 H29A O6 0.98 2.46 3.201(4) 132.6 .
C29 H29B O3 0.98 2.39 3.330(4) 161.8 2_666
C29 H29B O5 0.98 2.60 3.275(4) 126.2 .
C29 H29C N3 0.98 2.50 3.335(5) 143.4 2_556

_refine_diff_density_max         1.328
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.074

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1520596'
_audit_update_record             
;
2016-12-03 deposited with the CCDC.
2017-02-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H36 Fe2 N6 O6'
_chemical_formula_weight         880.51

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                   9.7626(7)
_cell_length_b                   10.6307(8)
_cell_length_c                   11.2997(9)
_cell_angle_alpha                70.342(2)
_cell_angle_beta                 65.258(2)
_cell_angle_gamma                88.550(2)
_cell_volume                     993.80(13)
_cell_formula_units_Z            1
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    4663
_cell_measurement_theta_min      2.82
_cell_measurement_theta_max      28.86

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_F_000             454
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.789
_shelx_estimated_absorpt_T_min   0.891
_shelx_estimated_absorpt_T_max   0.940
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.888
_exptl_absorpt_correction_T_max  0.939
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9791
_diffrn_reflns_av_unetI/netI     0.0617
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.126
_diffrn_reflns_theta_max         28.897
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             5199
_reflns_number_gt                4316
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0438P)²+0.5339P] 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         5199
_refine_ls_number_parameters     272
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0430
_refine_ls_wR_factor_ref         0.1072
_refine_ls_wR_factor_gt          0.1006
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_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
Fe01 Fe 0.58833(3) 0.64356(3) 0.41697(3) 0.01436(9) Uani 1 1 d . . . . .
O002 O 0.43508(14) 0.52253(14) 0.41240(15) 0.0154(3) Uani 1 1 d . . . . .
O003 O 0.70394(15) 0.75610(15) 0.45200(17) 0.0221(3) Uani 1 1 d . . . . .
O004 O 0.37422(15) 0.22876(15) 0.76330(16) 0.0222(3) Uani 1 1 d . . . . .
N005 N 0.24170(17) 0.46119(16) 0.69109(17) 0.0145(3) Uani 1 1 d . . . . .
N006 N 0.38554(16) 0.68232(16) 0.57093(17) 0.0144(3) Uani 1 1 d . . . . .
C007 C 0.2069(2) 0.61715(19) 0.4944(2) 0.0152(4) Uani 1 1 d . . . . .
C008 C 0.3145(2) 0.5744(2) 0.3920(2) 0.0162(4) Uani 1 1 d . . . . .
C009 C 0.6689(2) 0.8335(2) 0.5271(2) 0.0175(4) Uani 1 1 d . . . . .
C00A C 0.0790(2) 0.66604(19) 0.4790(2) 0.0177(4) Uani 1 1 d . . . . .
H00A H 0.0045 0.6930 0.5494 0.021 Uiso 1 1 calc R U . . .
C00B C 0.1299(2) 0.2696(2) 0.9097(2) 0.0187(4) Uani 1 1 d . . . . .
C00C C 0.1406(2) 0.4053(2) 0.8182(2) 0.0161(4) Uani 1 1 d . . . . .
H00C H 0.0664 0.4585 0.8550 0.019 Uiso 1 1 calc R U . . .
C00D C 0.0605(2) 0.6754(2) 0.3617(2) 0.0212(4) Uani 1 1 d . . . . .
H00D H -0.0272 0.7078 0.3519 0.025 Uiso 1 1 calc R U . . .
C00E C 0.2485(2) 0.1882(2) 0.8804(2) 0.0193(4) Uani 1 1 d . . . . .
C00F C 0.5171(2) 0.8407(2) 0.6161(2) 0.0173(4) Uani 1 1 d . . . . .
C00G C 0.3859(2) 0.7604(2) 0.6362(2) 0.0162(4) Uani 1 1 d . . . . .
H00G H 0.2901 0.7662 0.7050 0.019 Uiso 1 1 calc R U . . .
C00H C 0.1704(2) 0.6373(2) 0.2582(2) 0.0232(4) Uani 1 1 d . . . . .
H00H H 0.1590 0.6466 0.1763 0.028 Uiso 1 1 calc R U . . .
C00I C 0.23603(19) 0.60438(19) 0.6179(2) 0.0154(4) Uani 1 1 d . . . . .
H00I H 0.1531 0.6388 0.6831 0.018 Uiso 1 1 calc R U . . .
C00J C 0.2974(2) 0.5855(2) 0.2732(2) 0.0209(4) Uani 1 1 d . . . . .
H00J H 0.3713 0.5582 0.2028 0.025 Uiso 1 1 calc R U . . .
C00K C 0.7869(2) 0.9146(2) 0.5193(2) 0.0221(4) Uani 1 1 d . . . . .
H00K H 0.8896 0.9112 0.4607 0.027 Uiso 1 1 calc R U . . .
C00L C 0.7561(2) 0.9983(2) 0.5947(3) 0.0241(5) Uani 1 1 d . . . . .
H00L H 0.8380 1.0514 0.5877 0.029 Uiso 1 1 calc R U . . .
C00M C 0.2306(2) 0.0620(2) 0.9836(2) 0.0263(5) Uani 1 1 d . . . . .
H00M H 0.3091 0.0065 0.9671 0.032 Uiso 1 1 calc R U . . .
C00N C -0.0007(2) 0.2210(2) 1.0394(2) 0.0270(5) Uani 1 1 d . . . . .
H00N H -0.0794 0.2759 1.0593 0.032 Uiso 1 1 calc R U . . .
C00O C 0.4898(2) 0.9278(2) 0.6917(2) 0.0228(4) Uani 1 1 d . . . . .
H00O H 0.3879 0.9320 0.7514 0.027 Uiso 1 1 calc R U . . .
C00P C 0.6067(2) 1.0068(2) 0.6815(3) 0.0262(5) Uani 1 1 d . . . . .
H00P H 0.5862 1.0658 0.7324 0.031 Uiso 1 1 calc R U . . .
N00Q N 0.2820(3) 0.5388(3) 0.9666(3) 0.0486(6) Uani 1 1 d . . . . .
C00R C -0.0164(3) 0.0967(3) 1.1369(3) 0.0342(6) Uani 1 1 d . . . . .
H00R H -0.1058 0.0648 1.2227 0.041 Uiso 1 1 calc R U . . .
C00S C 0.1011(3) 0.0174(2) 1.1084(3) 0.0317(5) Uani 1 1 d . . . . .
H00S H 0.0915 -0.0685 1.1760 0.038 Uiso 1 1 calc R U . . .
C00T C 0.3062(3) 0.4381(3) 1.0263(3) 0.0375(6) Uani 1 1 d . . . . .
C00U C 0.3373(4) 0.3096(3) 1.1038(4) 0.0551(8) Uani 1 1 d . . . . .
H00B H 0.4235 0.2801 1.0397 0.083 Uiso 1 1 calc R U . . .
H00E H 0.2473 0.2421 1.1480 0.083 Uiso 1 1 calc R U . . .
H00F H 0.3621 0.3202 1.1758 0.083 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
Fe01 O003 1.9033(14) . ?
Fe01 O004 1.9149(16) 2_666 ?
Fe01 O002 2.0257(14) . ?
Fe01 O002 2.0612(15) 2_666 ?
Fe01 N005 2.1470(15) 2_666 ?
Fe01 N006 2.1619(15) . ?
O002 C008 1.361(2) . ?
O002 Fe01 2.0612(15) 2_666 ?
O003 C009 1.315(2) . ?
O004 C00E 1.314(2) . ?
O004 Fe01 1.9149(16) 2_666 ?
N005 C00C 1.288(2) . ?
N005 C00I 1.480(2) . ?
N005 Fe01 2.1470(15) 2_666 ?
N006 C00G 1.284(3) . ?
N006 C00I 1.489(2) . ?
C007 C00A 1.395(3) . ?
C007 C008 1.400(3) . ?
C007 C00I 1.500(3) . ?
C008 C00J 1.386(3) . ?
C009 C00K 1.411(3) . ?
C009 C00F 1.418(3) . ?
C00A C00D 1.383(3) . ?
C00A H00A 0.9500 . ?
C00B C00N 1.414(3) . ?
C00B C00E 1.422(3) . ?
C00B C00C 1.441(3) . ?
C00C H00C 0.9500 . ?
C00D C00H 1.389(3) . ?
C00D H00D 0.9500 . ?
C00E C00M 1.407(3) . ?
C00F C00O 1.410(3) . ?
C00F C00G 1.450(3) . ?
C00G H00G 0.9500 . ?
C00H C00J 1.395(3) . ?
C00H H00H 0.9500 . ?
C00I H00I 1.0000 . ?
C00J H00J 0.9500 . ?
C00K C00L 1.376(3) . ?
C00K H00K 0.9500 . ?
C00L C00P 1.398(3) . ?
C00L H00L 0.9500 . ?
C00M C00S 1.378(3) . ?
C00M H00M 0.9500 . ?
C00N C00R 1.368(3) . ?
C00N H00N 0.9500 . ?
C00O C00P 1.377(3) . ?
C00O H00O 0.9500 . ?
C00P H00P 0.9500 . ?
N00Q C00T 1.136(4) . ?
C00R C00S 1.398(3) . ?
C00R H00R 0.9500 . ?
C00S H00S 0.9500 . ?
C00T C00U 1.457(4) . ?
C00U H00B 0.9800 . ?
C00U H00E 0.9800 . ?
C00U H00F 0.9800 . ?

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
O003 Fe01 O004 94.10(7) . 2_666 ?
O003 Fe01 O002 169.81(6) . . ?
O004 Fe01 O002 91.86(6) 2_666 . ?
O003 Fe01 O002 93.66(6) . 2_666 ?
O004 Fe01 O002 167.39(6) 2_666 2_666 ?
O002 Fe01 O002 81.99(6) . 2_666 ?
O003 Fe01 N005 102.23(6) . 2_666 ?
O004 Fe01 N005 86.75(6) 2_666 2_666 ?
O002 Fe01 N005 86.34(6) . 2_666 ?
O002 Fe01 N005 81.90(6) 2_666 2_666 ?
O003 Fe01 N006 87.94(6) . . ?
O004 Fe01 N006 108.39(6) 2_666 . ?
O002 Fe01 N006 82.34(6) . . ?
O002 Fe01 N006 81.80(6) 2_666 . ?
N005 Fe01 N006 161.28(6) 2_666 . ?
C008 O002 Fe01 119.11(11) . . ?
C008 O002 Fe01 123.14(11) . 2_666 ?
Fe01 O002 Fe01 98.01(6) . 2_666 ?
C009 O003 Fe01 134.16(12) . . ?
C00E O004 Fe01 130.29(13) . 2_666 ?
C00C N005 C00I 117.00(16) . . ?
C00C N005 Fe01 123.33(14) . 2_666 ?
C00I N005 Fe01 119.66(12) . 2_666 ?
C00G N006 C00I 116.06(15) . . ?
C00G N006 Fe01 124.12(12) . . ?
C00I N006 Fe01 119.48(12) . . ?
C00A C007 C008 119.65(19) . . ?
C00A C007 C00I 123.57(17) . . ?
C008 C007 C00I 116.77(17) . . ?
O002 C008 C00J 121.44(17) . . ?
O002 C008 C007 118.27(18) . . ?
C00J C008 C007 120.29(18) . . ?
O003 C009 C00K 119.01(17) . . ?
O003 C009 C00F 123.24(18) . . ?
C00K C009 C00F 117.75(18) . . ?
C00D C00A C007 120.19(18) . . ?
C00D C00A H00A 119.9 . . ?
C007 C00A H00A 119.9 . . ?
C00N C00B C00E 119.30(19) . . ?
C00N C00B C00C 117.34(18) . . ?
C00E C00B C00C 123.16(18) . . ?
N005 C00C C00B 125.95(17) . . ?
N005 C00C H00C 117.0 . . ?
C00B C00C H00C 117.0 . . ?
C00A C00D C00H 119.80(18) . . ?
C00A C00D H00D 120.1 . . ?
C00H C00D H00D 120.1 . . ?
O004 C00E C00M 119.78(18) . . ?
O004 C00E C00B 122.28(19) . . ?
C00M C00E C00B 117.91(18) . . ?
C00O C00F C009 119.46(18) . . ?
C00O C00F C00G 117.25(17) . . ?
C009 C00F C00G 123.28(18) . . ?
N006 C00G C00F 126.83(17) . . ?
N006 C00G H00G 116.6 . . ?
C00F C00G H00G 116.6 . . ?
C00D C00H C00J 120.7(2) . . ?
C00D C00H H00H 119.6 . . ?
C00J C00H H00H 119.6 . . ?
N005 C00I N006 107.95(14) . . ?
N005 C00I C007 109.58(16) . . ?
N006 C00I C007 110.06(16) . . ?
N005 C00I H00I 109.7 . . ?
N006 C00I H00I 109.7 . . ?
C007 C00I H00I 109.7 . . ?
C008 C00J C00H 119.27(19) . . ?
C008 C00J H00J 120.4 . . ?
C00H C00J H00J 120.4 . . ?
C00L C00K C009 121.28(18) . . ?
C00L C00K H00K 119.4 . . ?
C009 C00K H00K 119.4 . . ?
C00K C00L C00P 121.22(19) . . ?
C00K C00L H00L 119.4 . . ?
C00P C00L H00L 119.4 . . ?
C00S C00M C00E 121.2(2) . . ?
C00S C00M H00M 119.4 . . ?
C00E C00M H00M 119.4 . . ?
C00R C00N C00B 121.6(2) . . ?
C00R C00N H00N 119.2 . . ?
C00B C00N H00N 119.2 . . ?
C00P C00O C00F 121.79(19) . . ?
C00P C00O H00O 119.1 . . ?
C00F C00O H00O 119.1 . . ?
C00O C00P C00L 118.5(2) . . ?
C00O C00P H00P 120.8 . . ?
C00L C00P H00P 120.8 . . ?
C00N C00R C00S 119.0(2) . . ?
C00N C00R H00R 120.5 . . ?
C00S C00R H00R 120.5 . . ?
C00M C00S C00R 121.0(2) . . ?
C00M C00S H00S 119.5 . . ?
C00R C00S H00S 119.5 . . ?
N00Q C00T C00U 179.5(3) . . ?
C00T C00U H00B 109.5 . . ?
C00T C00U H00E 109.5 . . ?
H00B C00U H00E 109.5 . . ?
C00T C00U H00F 109.5 . . ?
H00B C00U H00F 109.5 . . ?
H00E C00U H00F 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
Fe01 O002 C008 C00J 114.79(18) . . . . ?
Fe01 O002 C008 C00J -121.56(18) 2_666 . . . ?
Fe01 O002 C008 C007 -65.1(2) . . . . ?
Fe01 O002 C008 C007 58.6(2) 2_666 . . . ?
C00A C007 C008 O002 -177.58(16) . . . . ?
C00I C007 C008 O002 1.2(3) . . . . ?
C00A C007 C008 C00J 2.5(3) . . . . ?
C00I C007 C008 C00J -178.66(18) . . . . ?
Fe01 O003 C009 C00K -174.14(15) . . . . ?
Fe01 O003 C009 C00F 5.5(3) . . . . ?
C008 C007 C00A C00D -1.6(3) . . . . ?
C00I C007 C00A C00D 179.70(18) . . . . ?
C00I N005 C00C C00B -177.15(18) . . . . ?
Fe01 N005 C00C C00B 3.8(3) 2_666 . . . ?
C00N C00B C00C N005 -171.9(2) . . . . ?
C00E C00B C00C N005 13.3(3) . . . . ?
C007 C00A C00D C00H -0.7(3) . . . . ?
Fe01 O004 C00E C00M 156.42(17) 2_666 . . . ?
Fe01 O004 C00E C00B -25.7(3) 2_666 . . . ?
C00N C00B C00E O004 -178.4(2) . . . . ?
C00C C00B C00E O004 -3.7(3) . . . . ?
C00N C00B C00E C00M -0.5(3) . . . . ?
C00C C00B C00E C00M 174.2(2) . . . . ?
O003 C009 C00F C00O -179.3(2) . . . . ?
C00K C009 C00F C00O 0.4(3) . . . . ?
O003 C009 C00F C00G 1.9(3) . . . . ?
C00K C009 C00F C00G -178.4(2) . . . . ?
C00I N006 C00G C00F 176.31(19) . . . . ?
Fe01 N006 C00G C00F 3.0(3) . . . . ?
C00O C00F C00G N006 175.1(2) . . . . ?
C009 C00F C00G N006 -6.1(3) . . . . ?
C00A C00D C00H C00J 2.0(3) . . . . ?
C00C N005 C00I N006 122.19(18) . . . . ?
Fe01 N005 C00I N006 -58.70(18) 2_666 . . . ?
C00C N005 C00I C007 -117.95(18) . . . . ?
Fe01 N005 C00I C007 61.16(16) 2_666 . . . ?
C00G N006 C00I N005 -108.79(19) . . . . ?
Fe01 N006 C00I N005 64.82(18) . . . . ?
C00G N006 C00I C007 131.65(18) . . . . ?
Fe01 N006 C00I C007 -54.74(18) . . . . ?
C00A C007 C00I N005 118.56(19) . . . . ?
C008 C007 C00I N005 -60.2(2) . . . . ?
C00A C007 C00I N006 -122.88(19) . . . . ?
C008 C007 C00I N006 58.4(2) . . . . ?
O002 C008 C00J C00H 178.92(18) . . . . ?
C007 C008 C00J C00H -1.2(3) . . . . ?
C00D C00H C00J C008 -1.1(3) . . . . ?
O003 C009 C00K C00L 179.3(2) . . . . ?
C00F C009 C00K C00L -0.3(3) . . . . ?
C009 C00K C00L C00P -0.3(4) . . . . ?
O004 C00E C00M C00S 179.0(2) . . . . ?
C00B C00E C00M C00S 1.1(3) . . . . ?
C00E C00B C00N C00R -0.7(4) . . . . ?
C00C C00B C00N C00R -175.7(2) . . . . ?
C009 C00F C00O C00P 0.2(3) . . . . ?
C00G C00F C00O C00P 179.1(2) . . . . ?
C00F C00O C00P C00L -0.8(4) . . . . ?
C00K C00L C00P C00O 0.8(4) . . . . ?
C00B C00N C00R C00S 1.3(4) . . . . ?
C00E C00M C00S C00R -0.5(4) . . . . ?
C00N C00R C00S C00M -0.7(4) . . . . ?

_refine_diff_density_max         0.622
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.079


_exptl_crystal_preparation       ', Magnetic properties'
