# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_cl007
_database_code_depnum_ccdc_archive 'CCDC 1040373'
_audit_update_record             
;
2015-08-07 deposited with the CCDC.
2015-09-22 downloaded from the CCDC.
;
_audit_creation_date             2014-03-06
_audit_creation_method           SHELXL-2013

_chemical_name_systematic        
;
 ?
;
_chemical_name_common            '[FeL20e(py)2].py'
_chemical_melting_point          ?
_chemical_formula_moiety         'C47 H39 Fe N5 O4'
_chemical_formula_sum            'C47 H39 Fe N5 O4'
_chemical_formula_weight         793.68

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   12.1787(13)
_cell_length_b                   24.655(3)
_cell_length_c                   16.5874(16)
_cell_angle_alpha                90
_cell_angle_beta                 126.153(19)
_cell_angle_gamma                90
_cell_volume                     4021.5(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    11464
_cell_measurement_theta_min      1.652
_cell_measurement_theta_max      24.594

_exptl_crystal_description       platelet-like
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_F_000             1656
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.262
_exptl_crystal_size_mid          0.163
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.426
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'image-plate area detector'
_diffrn_measurement_device_type  STOE-IPDSII
_diffrn_measurement_method       Omega-Scan
_diffrn_detector_area_resol_mean 9
_diffrn_reflns_number            47223
_diffrn_reflns_av_unetI/netI     0.0953
_diffrn_reflns_av_R_equivalents  0.1563
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.652
_diffrn_reflns_theta_max         24.595
_diffrn_reflns_theta_full        24.595
_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             6730
_reflns_number_gt                3597
_reflns_threshold_expression     'I > 2σ(I)'


_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       X-AREA-STOE
_computing_cell_refinement       X-AREA-STOE
_computing_data_reduction        X-AREA-STOE
_computing_structure_solution    SIR97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ORTEP-III
_computing_publication_material  PLATON

_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     
'w=1/[σ²(Fo²)+(0.0619P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6730
_refine_ls_number_parameters     514
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1277
_refine_ls_R_factor_gt           0.0596
_refine_ls_wR_factor_ref         0.1438
_refine_ls_wR_factor_gt          0.1202
_refine_ls_goodness_of_fit_ref   0.931
_refine_ls_restrained_S_all      0.931
_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
C1 C 1.0868(5) 1.09845(19) 1.3346(4) 0.0600(12) Uani 1 1 d . . . . .
C2 C 1.0232(4) 1.14743(19) 1.2821(3) 0.0547(11) Uani 1 1 d . . . . .
C3 C 1.0773(4) 1.19976(18) 1.3207(3) 0.0501(11) Uani 1 1 d . . . . .
H3 H 1.0195 1.2299 1.2859 0.060 Uiso 1 1 calc R U . . .
C4 C 1.2473(4) 1.26428(18) 1.4285(3) 0.0450(10) Uani 1 1 d . . . . .
C5 C 1.1687(4) 1.30995(18) 1.4007(3) 0.0504(11) Uani 1 1 d . . . . .
H5 H 1.0726 1.3063 1.3610 0.061 Uiso 1 1 calc R U . . .
C6 C 1.2268(4) 1.36212(17) 1.4296(3) 0.0490(11) Uani 1 1 d . . . . .
C7 C 1.1487(5) 1.4099(2) 1.3999(3) 0.0594(12) Uani 1 1 d . . . . .
H7 H 1.0523 1.4072 1.3586 0.071 Uiso 1 1 calc R U . . .
C8 C 1.2074(5) 1.4597(2) 1.4286(4) 0.0618(13) Uani 1 1 d . . . . .
H8 H 1.1522 1.4912 1.4087 0.074 Uiso 1 1 calc R U . . .
C9 C 1.3495(6) 1.4647(2) 1.4877(4) 0.0652(13) Uani 1 1 d . . . . .
H9 H 1.3900 1.4997 1.5060 0.078 Uiso 1 1 calc R U . . .
C10 C 1.4295(5) 1.41985(19) 1.5189(3) 0.0571(12) Uani 1 1 d . . . . .
H10 H 1.5256 1.4238 1.5602 0.068 Uiso 1 1 calc R U . . .
C11 C 1.3718(4) 1.36753(17) 1.4909(3) 0.0475(10) Uani 1 1 d . . . . .
C12 C 1.4518(4) 1.32003(18) 1.5229(3) 0.0496(11) Uani 1 1 d . . . . .
H12 H 1.5481 1.3229 1.5675 0.060 Uiso 1 1 calc R U . . .
C13 C 1.3928(4) 1.26940(18) 1.4906(3) 0.0452(10) Uani 1 1 d . . . . .
C14 C 1.5880(4) 1.21944(18) 1.5378(3) 0.0520(11) Uani 1 1 d . . . . .
H14 H 1.6206 1.2522 1.5289 0.062 Uiso 1 1 calc R U . . .
C15 C 1.6751(4) 1.17403(19) 1.5734(3) 0.0534(11) Uani 1 1 d . . . . .
C16 C 1.6439(5) 1.1230(2) 1.5937(3) 0.0588(12) Uani 1 1 d . . . . .
C17 C 1.0176(5) 1.0435(2) 1.2943(4) 0.0769(15) Uani 1 1 d . . . . .
H17A H 1.0646 1.0228 1.2727 0.115 Uiso 1 1 calc R U . . .
H17B H 0.9225 1.0490 1.2374 0.115 Uiso 1 1 calc R U . . .
H17C H 1.0213 1.0235 1.3469 0.115 Uiso 1 1 calc R U . . .
C18 C 0.8923(5) 1.1485(2) 1.1810(3) 0.0600(12) Uani 1 1 d . . . . .
C19 C 0.8765(5) 1.11618(19) 1.0969(4) 0.0596(12) Uani 1 1 d . . . . .
C20 C 0.7492(5) 1.1088(2) 1.0084(4) 0.0643(13) Uani 1 1 d . . . . .
H20 H 0.6715 1.1214 1.0032 0.077 Uiso 1 1 calc R U . . .
C21 C 0.7321(6) 1.0836(2) 0.9275(4) 0.0784(15) Uani 1 1 d . . . . .
H21 H 0.6434 1.0789 0.8675 0.094 Uiso 1 1 calc R U . . .
C22 C 0.8469(6) 1.0648(2) 0.9341(4) 0.0784(16) Uani 1 1 d . . . . .
H22 H 0.8366 1.0471 0.8792 0.094 Uiso 1 1 calc R U . . .
C23 C 0.9741(6) 1.0729(2) 1.0221(4) 0.0720(14) Uani 1 1 d . . . . .
H23 H 1.0524 1.0610 1.0274 0.086 Uiso 1 1 calc R U . . .
C24 C 0.9891(5) 1.09783(19) 1.1023(4) 0.0638(13) Uani 1 1 d . . . . .
H24 H 1.0777 1.1026 1.1624 0.077 Uiso 1 1 calc R U . . .
C25 C 1.7444(6) 1.0769(2) 1.6410(4) 0.0840(17) Uani 1 1 d . . . . .
H25A H 1.7909 1.0774 1.7134 0.126 Uiso 1 1 calc R U . . .
H25B H 1.8113 1.0808 1.6267 0.126 Uiso 1 1 calc R U . . .
H25C H 1.6961 1.0423 1.6138 0.126 Uiso 1 1 calc R U . . .
C26 C 1.8081(5) 1.1838(2) 1.5911(3) 0.0588(12) Uani 1 1 d . . . . .
C27 C 1.8076(5) 1.2147(2) 1.5126(4) 0.0599(12) Uani 1 1 d . . . . .
C28 C 1.7063(5) 1.2071(2) 1.4122(4) 0.0662(14) Uani 1 1 d . . . . .
H28 H 1.6298 1.1854 1.3925 0.079 Uiso 1 1 calc R U . . .
C29 C 1.7138(6) 1.2305(2) 1.3394(4) 0.0791(16) Uani 1 1 d . . . . .
H29 H 1.6438 1.2242 1.2707 0.095 Uiso 1 1 calc R U . . .
C30 C 1.8237(6) 1.2629(3) 1.3674(5) 0.0838(16) Uani 1 1 d . . . . .
H30 H 1.8303 1.2785 1.3181 0.101 Uiso 1 1 calc R U . . .
C31 C 1.9225(6) 1.2723(2) 1.4659(5) 0.0841(17) Uani 1 1 d . . . . .
H31 H 1.9954 1.2960 1.4845 0.101 Uiso 1 1 calc R U . . .
C32 C 1.9185(5) 1.2480(2) 1.5394(4) 0.0740(15) Uani 1 1 d . . . . .
H32 H 1.9905 1.2537 1.6078 0.089 Uiso 1 1 calc R U . . .
C33 C 1.2140(5) 1.1574(2) 1.5897(4) 0.0725(14) Uani 1 1 d . . . . .
H33 H 1.1348 1.1515 1.5237 0.087 Uiso 1 1 calc R U . . .
C34 C 1.1998(6) 1.1613(2) 1.6659(4) 0.0783(16) Uani 1 1 d . . . . .
H34 H 1.1132 1.1572 1.6530 0.094 Uiso 1 1 calc R U . . .
C35 C 1.3126(7) 1.1710(2) 1.7603(4) 0.0785(16) Uani 1 1 d . . . . .
H35 H 1.3055 1.1738 1.8142 0.094 Uiso 1 1 calc R U . . .
C36 C 1.4371(6) 1.1768(2) 1.7767(4) 0.0787(16) Uani 1 1 d . . . . .
H36 H 1.5168 1.1844 1.8416 0.094 Uiso 1 1 calc R U . . .
C37 C 1.4431(5) 1.1712(2) 1.6971(4) 0.0667(14) Uani 1 1 d . . . . .
H37 H 1.5291 1.1744 1.7087 0.080 Uiso 1 1 calc R U . . .
C38 C 1.3856(6) 1.0831(3) 1.3440(4) 0.0816(16) Uani 1 1 d . . . . .
H38 H 1.4049 1.0565 1.3923 0.098 Uiso 1 1 calc R U . . .
C39 C 1.3852(7) 1.0676(3) 1.2636(5) 0.103(2) Uani 1 1 d . . . . .
H39 H 1.4032 1.0311 1.2566 0.124 Uiso 1 1 calc R U . . .
C40 C 1.3584(7) 1.1058(4) 1.1941(5) 0.111(3) Uani 1 1 d . . . . .
H40 H 1.3567 1.0960 1.1380 0.133 Uiso 1 1 calc R U . . .
C41 C 1.3341(6) 1.1585(4) 1.2066(4) 0.098(2) Uani 1 1 d . . . . .
H41 H 1.3164 1.1859 1.1600 0.118 Uiso 1 1 calc R U . . .
C42 C 1.3362(5) 1.1705(3) 1.2891(4) 0.0766(16) Uani 1 1 d . . . . .
H42 H 1.3197 1.2069 1.2981 0.092 Uiso 1 1 calc R U . . .
C50 C 1.7832(18) 1.0866(5) 1.3432(16) 0.212(8) Uani 1 1 d . . . . .
H50 H 1.8094 1.1232 1.3452 0.255 Uiso 1 1 calc R U . . .
C52 C 1.6769(11) 1.0118(9) 1.2518(7) 0.198(8) Uani 1 1 d . . . . .
H52 H 1.6310 0.9961 1.1872 0.237 Uiso 1 1 calc R U . . .
C53 C 1.6902(11) 0.9834(4) 1.3273(8) 0.184(5) Uani 1 1 d . . . . .
H53 H 1.6518 0.9482 1.3160 0.221 Uiso 1 1 calc R U . . .
C54 C 1.7566(15) 1.0055(5) 1.4155(9) 0.218(7) Uani 1 1 d . . . . .
H54 H 1.7701 0.9865 1.4705 0.262 Uiso 1 1 calc R U . . .
C55 C 1.8055(15) 1.0561(6) 1.4267(9) 0.208(6) Uani 1 1 d . . . . .
H55 H 1.8560 1.0723 1.4910 0.250 Uiso 1 1 calc R U . . .
Fe1 Fe 1.34873(6) 1.15224(3) 1.48261(5) 0.0523(2) Uani 1 1 d . . . . .
N1 N 1.2000(3) 1.20998(14) 1.4002(2) 0.0454(9) Uani 1 1 d . . . . .
N2 N 1.4645(3) 1.21995(14) 1.5159(2) 0.0472(9) Uani 1 1 d . . . . .
N3 N 1.3341(4) 1.16151(16) 1.6041(3) 0.0606(10) Uani 1 1 d . . . . .
N4 N 1.3600(4) 1.1337(2) 1.3564(3) 0.0692(12) Uani 1 1 d . . . . .
N51 N 1.7220(14) 1.0556(5) 1.2663(14) 0.217(8) Uani 1 1 d . . . . .
O1 O 1.2016(3) 1.09687(12) 1.4202(2) 0.0575(8) Uani 1 1 d . . . . .
O2 O 1.5263(4) 1.11217(13) 1.5716(2) 0.0638(9) Uani 1 1 d . . . . .
O3 O 0.8012(3) 1.18074(14) 1.1612(2) 0.0671(9) Uani 1 1 d . . . . .
O4 O 1.9170(3) 1.16745(16) 1.6652(3) 0.0826(11) Uani 1 1 d . . . . .


_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
C1 O1 1.277(5) . ?
C1 C2 1.422(6) . ?
C1 C17 1.525(7) . ?
C2 C3 1.418(6) . ?
C2 C18 1.484(6) . ?
C3 N1 1.308(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.369(6) . ?
C4 N1 1.423(5) . ?
C4 C13 1.436(6) . ?
C5 C6 1.409(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.407(6) . ?
C6 C11 1.433(6) . ?
C7 C8 1.358(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.404(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.358(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.410(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.411(6) . ?
C12 C13 1.381(6) . ?
C12 H12 0.9500 . ?
C13 N2 1.412(5) . ?
C14 N2 1.323(5) . ?
C14 C15 1.410(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.412(7) . ?
C15 C26 1.485(6) . ?
C16 O2 1.280(5) . ?
C16 C25 1.507(7) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 O3 1.242(5) . ?
C18 C19 1.517(7) . ?
C19 C20 1.381(6) . ?
C19 C24 1.395(6) . ?
C20 C21 1.379(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.415(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.379(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.376(7) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 O4 1.229(5) . ?
C26 C27 1.506(7) . ?
C27 C28 1.381(6) . ?
C27 C32 1.409(7) . ?
C28 C29 1.390(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.382(8) . ?
C29 H29 0.9500 . ?
C30 C31 1.360(8) . ?
C30 H30 0.9500 . ?
C31 C32 1.385(8) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 N3 1.340(6) . ?
C33 C34 1.376(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.363(7) . ?
C34 H34 0.9500 . ?
C35 C36 1.382(8) . ?
C35 H35 0.9500 . ?
C36 C37 1.371(7) . ?
C36 H36 0.9500 . ?
C37 N3 1.335(5) . ?
C37 H37 0.9500 . ?
C38 N4 1.332(7) . ?
C38 C39 1.385(8) . ?
C38 H38 0.9500 . ?
C39 C40 1.370(9) . ?
C39 H39 0.9500 . ?
C40 C41 1.375(10) . ?
C40 H40 0.9500 . ?
C41 C42 1.386(8) . ?
C41 H41 0.9500 . ?
C42 N4 1.330(6) . ?
C42 H42 0.9500 . ?
C50 N51 1.28(2) . ?
C50 C55 1.454(18) . ?
C50 H50 0.9500 . ?
C52 N51 1.171(19) . ?
C52 C53 1.359(16) . ?
C52 H52 0.9500 . ?
C53 C54 1.302(12) . ?
C53 H53 0.9500 . ?
C54 C55 1.347(15) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
Fe1 O1 1.989(3) . ?
Fe1 O2 2.016(4) . ?
Fe1 N2 2.040(4) . ?
Fe1 N1 2.063(4) . ?
Fe1 N3 2.138(4) . ?
Fe1 N4 2.225(4) . ?

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
O1 C1 C2 123.4(4) . . ?
O1 C1 C17 114.8(4) . . ?
C2 C1 C17 121.7(4) . . ?
C3 C2 C1 123.8(4) . . ?
C3 C2 C18 113.5(4) . . ?
C1 C2 C18 122.8(4) . . ?
N1 C3 C2 125.5(4) . . ?
N1 C3 H3 117.3 . . ?
C2 C3 H3 117.3 . . ?
C5 C4 N1 126.6(4) . . ?
C5 C4 C13 119.4(4) . . ?
N1 C4 C13 114.0(4) . . ?
C4 C5 C6 121.7(4) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C7 C6 C5 123.0(4) . . ?
C7 C6 C11 117.8(4) . . ?
C5 C6 C11 119.2(4) . . ?
C8 C7 C6 121.8(4) . . ?
C8 C7 H7 119.1 . . ?
C6 C7 H7 119.1 . . ?
C7 C8 C9 120.1(5) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C10 C9 C8 120.4(5) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 120.9(4) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C10 C11 C12 122.4(4) . . ?
C10 C11 C6 119.0(4) . . ?
C12 C11 C6 118.6(4) . . ?
C13 C12 C11 121.2(4) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C12 C13 N2 125.2(4) . . ?
C12 C13 C4 119.8(4) . . ?
N2 C13 C4 115.0(4) . . ?
N2 C14 C15 125.1(4) . . ?
N2 C14 H14 117.4 . . ?
C15 C14 H14 117.4 . . ?
C14 C15 C16 124.5(4) . . ?
C14 C15 C26 114.7(4) . . ?
C16 C15 C26 120.8(4) . . ?
O2 C16 C15 122.0(4) . . ?
O2 C16 C25 114.8(5) . . ?
C15 C16 C25 123.2(5) . . ?
C1 C17 H17A 109.5 . . ?
C1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O3 C18 C2 120.4(4) . . ?
O3 C18 C19 119.0(4) . . ?
C2 C18 C19 120.0(4) . . ?
C20 C19 C24 118.1(5) . . ?
C20 C19 C18 119.9(4) . . ?
C24 C19 C18 121.6(4) . . ?
C21 C20 C19 121.5(5) . . ?
C21 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C20 C21 C22 119.8(5) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C23 C22 C21 118.5(5) . . ?
C23 C22 H22 120.8 . . ?
C21 C22 H22 120.8 . . ?
C24 C23 C22 120.9(5) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C23 C24 C19 121.2(5) . . ?
C23 C24 H24 119.4 . . ?
C19 C24 H24 119.4 . . ?
C16 C25 H25A 109.5 . . ?
C16 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C16 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O4 C26 C15 123.5(5) . . ?
O4 C26 C27 118.8(4) . . ?
C15 C26 C27 117.6(4) . . ?
C28 C27 C32 117.9(5) . . ?
C28 C27 C26 121.2(5) . . ?
C32 C27 C26 120.5(4) . . ?
C27 C28 C29 121.4(5) . . ?
C27 C28 H28 119.3 . . ?
C29 C28 H28 119.3 . . ?
C30 C29 C28 119.6(5) . . ?
C30 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
C31 C30 C29 119.9(6) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C30 C31 C32 121.2(6) . . ?
C30 C31 H31 119.4 . . ?
C32 C31 H31 119.4 . . ?
C31 C32 C27 119.9(5) . . ?
C31 C32 H32 120.0 . . ?
C27 C32 H32 120.0 . . ?
N3 C33 C34 123.0(5) . . ?
N3 C33 H33 118.5 . . ?
C34 C33 H33 118.5 . . ?
C35 C34 C33 118.7(5) . . ?
C35 C34 H34 120.6 . . ?
C33 C34 H34 120.6 . . ?
C34 C35 C36 119.3(5) . . ?
C34 C35 H35 120.4 . . ?
C36 C35 H35 120.4 . . ?
C37 C36 C35 118.4(5) . . ?
C37 C36 H36 120.8 . . ?
C35 C36 H36 120.8 . . ?
N3 C37 C36 123.3(5) . . ?
N3 C37 H37 118.3 . . ?
C36 C37 H37 118.3 . . ?
N4 C38 C39 122.6(6) . . ?
N4 C38 H38 118.7 . . ?
C39 C38 H38 118.7 . . ?
C40 C39 C38 119.0(7) . . ?
C40 C39 H39 120.5 . . ?
C38 C39 H39 120.5 . . ?
C39 C40 C41 119.2(6) . . ?
C39 C40 H40 120.4 . . ?
C41 C40 H40 120.4 . . ?
C40 C41 C42 118.1(6) . . ?
C40 C41 H41 121.0 . . ?
C42 C41 H41 121.0 . . ?
N4 C42 C41 123.4(6) . . ?
N4 C42 H42 118.3 . . ?
C41 C42 H42 118.3 . . ?
N51 C50 C55 108.1(13) . . ?
N51 C50 H50 125.9 . . ?
C55 C50 H50 125.9 . . ?
N51 C52 C53 119.9(13) . . ?
N51 C52 H52 120.0 . . ?
C53 C52 H52 120.0 . . ?
C54 C53 C52 118.5(13) . . ?
C54 C53 H53 120.7 . . ?
C52 C53 H53 120.7 . . ?
C53 C54 C55 118.3(11) . . ?
C53 C54 H54 120.9 . . ?
C55 C54 H54 120.9 . . ?
C54 C55 C50 121.9(12) . . ?
C54 C55 H55 119.0 . . ?
C50 C55 H55 119.0 . . ?
O1 Fe1 O2 107.00(13) . . ?
O1 Fe1 N2 165.70(13) . . ?
O2 Fe1 N2 86.07(14) . . ?
O1 Fe1 N1 87.69(12) . . ?
O2 Fe1 N1 165.16(14) . . ?
N2 Fe1 N1 79.11(14) . . ?
O1 Fe1 N3 90.78(14) . . ?
O2 Fe1 N3 90.69(13) . . ?
N2 Fe1 N3 94.94(14) . . ?
N1 Fe1 N3 91.24(14) . . ?
O1 Fe1 N4 84.62(14) . . ?
O2 Fe1 N4 87.33(15) . . ?
N2 Fe1 N4 90.34(15) . . ?
N1 Fe1 N4 92.06(15) . . ?
N3 Fe1 N4 174.23(17) . . ?
C3 N1 C4 120.9(4) . . ?
C3 N1 Fe1 124.7(3) . . ?
C4 N1 Fe1 113.9(2) . . ?
C14 N2 C13 119.6(4) . . ?
C14 N2 Fe1 124.0(3) . . ?
C13 N2 Fe1 114.8(3) . . ?
C37 N3 C33 117.2(4) . . ?
C37 N3 Fe1 122.0(3) . . ?
C33 N3 Fe1 120.8(3) . . ?
C42 N4 C38 117.8(5) . . ?
C42 N4 Fe1 123.0(4) . . ?
C38 N4 Fe1 119.1(4) . . ?
C52 N51 C50 133(2) . . ?
C1 O1 Fe1 128.1(3) . . ?
C16 O2 Fe1 130.1(3) . . ?

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 C3 -2.8(7) . . . . ?
C17 C1 C2 C3 173.8(5) . . . . ?
O1 C1 C2 C18 177.5(4) . . . . ?
C17 C1 C2 C18 -5.9(7) . . . . ?
C1 C2 C3 N1 11.6(7) . . . . ?
C18 C2 C3 N1 -168.6(4) . . . . ?
N1 C4 C5 C6 -177.1(4) . . . . ?
C13 C4 C5 C6 1.6(6) . . . . ?
C4 C5 C6 C7 178.1(4) . . . . ?
C4 C5 C6 C11 -1.1(6) . . . . ?
C5 C6 C7 C8 -179.8(4) . . . . ?
C11 C6 C7 C8 -0.7(7) . . . . ?
C6 C7 C8 C9 1.4(7) . . . . ?
C7 C8 C9 C10 -1.8(7) . . . . ?
C8 C9 C10 C11 1.5(7) . . . . ?
C9 C10 C11 C12 -179.2(4) . . . . ?
C9 C10 C11 C6 -0.7(7) . . . . ?
C7 C6 C11 C10 0.3(6) . . . . ?
C5 C6 C11 C10 179.4(4) . . . . ?
C7 C6 C11 C12 178.9(4) . . . . ?
C5 C6 C11 C12 -1.9(6) . . . . ?
C10 C11 C12 C13 -176.9(4) . . . . ?
C6 C11 C12 C13 4.5(6) . . . . ?
C11 C12 C13 N2 177.8(4) . . . . ?
C11 C12 C13 C4 -4.1(6) . . . . ?
C5 C4 C13 C12 1.0(6) . . . . ?
N1 C4 C13 C12 179.8(4) . . . . ?
C5 C4 C13 N2 179.3(4) . . . . ?
N1 C4 C13 N2 -1.9(5) . . . . ?
N2 C14 C15 C16 -2.2(7) . . . . ?
N2 C14 C15 C26 179.2(4) . . . . ?
C14 C15 C16 O2 7.2(7) . . . . ?
C26 C15 C16 O2 -174.3(4) . . . . ?
C14 C15 C16 C25 -173.8(4) . . . . ?
C26 C15 C16 C25 4.7(7) . . . . ?
C3 C2 C18 O3 -44.9(6) . . . . ?
C1 C2 C18 O3 134.9(5) . . . . ?
C3 C2 C18 C19 125.9(5) . . . . ?
C1 C2 C18 C19 -54.3(6) . . . . ?
O3 C18 C19 C20 -21.1(7) . . . . ?
C2 C18 C19 C20 168.0(4) . . . . ?
O3 C18 C19 C24 152.6(5) . . . . ?
C2 C18 C19 C24 -18.4(7) . . . . ?
C24 C19 C20 C21 0.7(8) . . . . ?
C18 C19 C20 C21 174.6(5) . . . . ?
C19 C20 C21 C22 -0.2(8) . . . . ?
C20 C21 C22 C23 -0.6(8) . . . . ?
C21 C22 C23 C24 1.0(8) . . . . ?
C22 C23 C24 C19 -0.5(8) . . . . ?
C20 C19 C24 C23 -0.3(7) . . . . ?
C18 C19 C24 C23 -174.1(5) . . . . ?
C14 C15 C26 O4 136.6(5) . . . . ?
C16 C15 C26 O4 -42.1(7) . . . . ?
C14 C15 C26 C27 -44.4(6) . . . . ?
C16 C15 C26 C27 136.9(5) . . . . ?
O4 C26 C27 C28 140.9(5) . . . . ?
C15 C26 C27 C28 -38.2(7) . . . . ?
O4 C26 C27 C32 -32.3(7) . . . . ?
C15 C26 C27 C32 148.6(5) . . . . ?
C32 C27 C28 C29 1.2(7) . . . . ?
C26 C27 C28 C29 -172.2(5) . . . . ?
C27 C28 C29 C30 -1.1(8) . . . . ?
C28 C29 C30 C31 -1.1(9) . . . . ?
C29 C30 C31 C32 3.1(9) . . . . ?
C30 C31 C32 C27 -2.9(8) . . . . ?
C28 C27 C32 C31 0.8(7) . . . . ?
C26 C27 C32 C31 174.2(5) . . . . ?
N3 C33 C34 C35 1.6(9) . . . . ?
C33 C34 C35 C36 0.1(9) . . . . ?
C34 C35 C36 C37 -1.4(8) . . . . ?
C35 C36 C37 N3 1.3(8) . . . . ?
N4 C38 C39 C40 0.5(10) . . . . ?
C38 C39 C40 C41 0.7(10) . . . . ?
C39 C40 C41 C42 -0.8(10) . . . . ?
C40 C41 C42 N4 -0.2(9) . . . . ?
N51 C52 C53 C54 -2(2) . . . . ?
C52 C53 C54 C55 2(2) . . . . ?
C53 C54 C55 C50 2(2) . . . . ?
N51 C50 C55 C54 -5(2) . . . . ?
C2 C3 N1 C4 175.5(4) . . . . ?
C2 C3 N1 Fe1 4.7(6) . . . . ?
C5 C4 N1 C3 21.3(6) . . . . ?
C13 C4 N1 C3 -157.3(4) . . . . ?
C5 C4 N1 Fe1 -166.9(3) . . . . ?
C13 C4 N1 Fe1 14.4(4) . . . . ?
C15 C14 N2 C13 173.6(4) . . . . ?
C15 C14 N2 Fe1 -22.0(6) . . . . ?
C12 C13 N2 C14 -27.7(6) . . . . ?
C4 C13 N2 C14 154.1(4) . . . . ?
C12 C13 N2 Fe1 166.5(3) . . . . ?
C4 C13 N2 Fe1 -11.7(4) . . . . ?
C36 C37 N3 C33 0.3(8) . . . . ?
C36 C37 N3 Fe1 -179.3(4) . . . . ?
C34 C33 N3 C37 -1.7(8) . . . . ?
C34 C33 N3 Fe1 177.8(4) . . . . ?
C41 C42 N4 C38 1.3(7) . . . . ?
C41 C42 N4 Fe1 -175.6(4) . . . . ?
C39 C38 N4 C42 -1.4(8) . . . . ?
C39 C38 N4 Fe1 175.5(4) . . . . ?
C53 C52 N51 C50 -3(3) . . . . ?
C55 C50 N51 C52 6(3) . . . . ?
C2 C1 O1 Fe1 -22.7(7) . . . . ?
C17 C1 O1 Fe1 160.5(3) . . . . ?
C15 C16 O2 Fe1 14.0(6) . . . . ?
C25 C16 O2 Fe1 -165.1(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C12 H12 O3 0.95 2.51 3.442(5) 169.0 4_686
C14 H14 O3 0.95 2.59 3.274(6) 129.5 4_686
C25 H25B O4 0.98 2.38 2.928(7) 114.9 .
C34 H34 O4 0.95 2.53 3.442(6) 161.5 1_455

_refine_diff_density_max         0.285
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.047

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_cl008
_database_code_depnum_ccdc_archive 'CCDC 1040374'
_audit_update_record             
;
2015-08-07 deposited with the CCDC.
2015-09-22 downloaded from the CCDC.
;
_audit_creation_date             2014-03-06
_audit_creation_method           SHELXL-2013

_chemical_name_systematic        
;
 ?
;
_chemical_name_common            '[FeL20e(py)2].py'
_chemical_melting_point          ?
_chemical_formula_moiety         'C47 H39 Fe N5 O4'
_chemical_formula_sum            'C47 H39 Fe N5 O4'
_chemical_formula_weight         793.68

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   11.9203(13)
_cell_length_b                   24.713(3)
_cell_length_c                   16.2863(16)
_cell_angle_alpha                90
_cell_angle_beta                 125.183(19)
_cell_angle_gamma                90
_cell_volume                     3921.2(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    11530
_cell_measurement_theta_min      1.5
_cell_measurement_theta_max      23.19

_exptl_crystal_description       platelet-like
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_F_000             1656
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.262
_exptl_crystal_size_mid          0.163
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.437
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'image-plate area detector'
_diffrn_measurement_device_type  STOE-IPDSII
_diffrn_measurement_method       Omega-Scan
_diffrn_detector_area_resol_mean 9
_diffrn_reflns_number            45921
_diffrn_reflns_av_unetI/netI     0.0969
_diffrn_reflns_av_R_equivalents  0.1654
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.648
_diffrn_reflns_theta_max         24.573
_diffrn_reflns_theta_full        24.573
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6540
_reflns_number_gt                3698
_reflns_threshold_expression     'I > 2σ(I)'


_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       X-AREA-STOE
_computing_cell_refinement       X-AREA-STOE
_computing_data_reduction        X-AREA-STOE
_computing_structure_solution    SIR97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ORTEP-III
_computing_publication_material  PLATON

_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     
'w=1/[σ²(Fo²)+(0.0524P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6540
_refine_ls_number_parameters     514
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1158
_refine_ls_R_factor_gt           0.0571
_refine_ls_wR_factor_ref         0.1295
_refine_ls_wR_factor_gt          0.1111
_refine_ls_goodness_of_fit_ref   0.917
_refine_ls_restrained_S_all      0.917
_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
C1 C 1.4104(5) 1.40123(19) 1.1595(3) 0.0588(12) Uani 1 1 d . . . . .
C2 C 1.4810(4) 1.35374(17) 1.2127(3) 0.0538(11) Uani 1 1 d . . . . .
C3 C 1.4319(4) 1.30022(18) 1.1778(3) 0.0514(11) Uani 1 1 d . . . . .
H3 H 1.4947 1.2711 1.2108 0.062 Uiso 1 1 calc R U . . .
C4 C 1.2609(4) 1.23398(17) 1.0773(3) 0.0454(10) Uani 1 1 d . . . . .
C5 C 1.3399(4) 1.18808(17) 1.1075(3) 0.0480(10) Uani 1 1 d . . . . .
H5 H 1.4371 1.1912 1.1492 0.058 Uiso 1 1 calc R U . . .
C6 C 1.2792(4) 1.13645(17) 1.0777(3) 0.0471(10) Uani 1 1 d . . . . .
C7 C 1.3581(5) 1.08845(18) 1.1091(3) 0.0542(11) Uani 1 1 d . . . . .
H7 H 1.4554 1.0908 1.1526 0.065 Uiso 1 1 calc R U . . .
C8 C 1.2982(5) 1.03923(19) 1.0787(3) 0.0574(12) Uani 1 1 d . . . . .
H8 H 1.3534 1.0076 1.1000 0.069 Uiso 1 1 calc R U . . .
C9 C 1.1547(5) 1.03466(17) 1.0157(3) 0.0575(11) Uani 1 1 d . . . . .
H9 H 1.1131 0.9999 0.9950 0.069 Uiso 1 1 calc R U . . .
C10 C 1.0754(5) 1.07957(17) 0.9845(3) 0.0536(11) Uani 1 1 d . . . . .
H10 H 0.9784 1.0759 0.9414 0.064 Uiso 1 1 calc R U . . .
C11 C 1.1335(4) 1.13168(17) 1.0143(3) 0.0479(10) Uani 1 1 d . . . . .
C12 C 1.0534(4) 1.17958(16) 0.9816(3) 0.0480(10) Uani 1 1 d . . . . .
H12 H 0.9563 1.1771 0.9365 0.058 Uiso 1 1 calc R U . . .
C13 C 1.1139(4) 1.22902(17) 1.0142(3) 0.0452(10) Uani 1 1 d . . . . .
C14 C 0.9176(4) 1.28252(17) 0.9616(3) 0.0507(11) Uani 1 1 d . . . . .
H14 H 0.8759 1.2500 0.9627 0.061 Uiso 1 1 calc R U . . .
C15 C 0.8364(4) 1.32990(17) 0.9281(3) 0.0493(11) Uani 1 1 d . . . . .
C16 C 0.8827(5) 1.37997(18) 0.9156(3) 0.0518(11) Uani 1 1 d . . . . .
C17 C 1.4763(5) 1.45709(19) 1.1940(4) 0.0708(14) Uani 1 1 d . . . . .
H17A H 1.4757 1.4746 1.1397 0.106 Uiso 1 1 calc R U . . .
H17B H 1.5711 1.4533 1.2531 0.106 Uiso 1 1 calc R U . . .
H17C H 1.4243 1.4792 1.2112 0.106 Uiso 1 1 calc R U . . .
C18 C 1.6144(5) 1.35420(18) 1.3146(3) 0.0572(12) Uani 1 1 d . . . . .
C19 C 1.6260(5) 1.38611(18) 1.3991(3) 0.0593(12) Uani 1 1 d . . . . .
C20 C 1.5101(5) 1.40324(19) 1.3932(3) 0.0630(12) Uani 1 1 d . . . . .
H20 H 1.4219 1.3979 1.3324 0.076 Uiso 1 1 calc R U . . .
C21 C 1.5204(5) 1.4279(2) 1.4739(3) 0.0658(13) Uani 1 1 d . . . . .
H21 H 1.4399 1.4395 1.4677 0.079 Uiso 1 1 calc R U . . .
C22 C 1.6472(5) 1.4354(2) 1.5628(4) 0.0715(14) Uani 1 1 d . . . . .
H22 H 1.6547 1.4526 1.6179 0.086 Uiso 1 1 calc R U . . .
C23 C 1.7654(5) 1.4175(2) 1.5715(4) 0.0703(14) Uani 1 1 d . . . . .
H23 H 1.8534 1.4224 1.6326 0.084 Uiso 1 1 calc R U . . .
C24 C 1.7523(5) 1.39257(18) 1.4895(3) 0.0592(12) Uani 1 1 d . . . . .
H24 H 1.8322 1.3797 1.4960 0.071 Uiso 1 1 calc R U . . .
C25 C 0.7877(5) 1.42760(18) 0.8639(3) 0.0623(12) Uani 1 1 d . . . . .
H25A H 0.8367 1.4611 0.8976 0.093 Uiso 1 1 calc R U . . .
H25B H 0.7083 1.4238 0.8669 0.093 Uiso 1 1 calc R U . . .
H25C H 0.7564 1.4288 0.7935 0.093 Uiso 1 1 calc R U . . .
C26 C 0.6991(4) 1.32337(18) 0.9073(3) 0.0558(12) Uani 1 1 d . . . . .
C27 C 0.6909(4) 1.28988(17) 0.9814(3) 0.0532(11) Uani 1 1 d . . . . .
C28 C 0.5791(5) 1.25537(19) 0.9490(4) 0.0620(12) Uani 1 1 d . . . . .
H28 H 0.5099 1.2511 0.8792 0.074 Uiso 1 1 calc R U . . .
C29 C 0.5697(5) 1.2276(2) 1.0187(4) 0.0697(13) Uani 1 1 d . . . . .
H29 H 0.4960 1.2031 0.9964 0.084 Uiso 1 1 calc R U . . .
C30 C 0.6656(6) 1.2351(2) 1.1193(4) 0.0753(14) Uani 1 1 d . . . . .
H30 H 0.6570 1.2164 1.1664 0.090 Uiso 1 1 calc R U . . .
C31 C 0.7757(5) 1.2699(2) 1.1530(4) 0.0683(13) Uani 1 1 d . . . . .
H31 H 0.8413 1.2757 1.2230 0.082 Uiso 1 1 calc R U . . .
C32 C 0.7889(5) 1.29613(19) 1.0839(3) 0.0592(12) Uani 1 1 d . . . . .
H32 H 0.8662 1.3187 1.1069 0.071 Uiso 1 1 calc R U . . .
C33 C 1.1299(4) 1.40617(19) 1.1608(3) 0.0583(12) Uani 1 1 d . . . . .
H33 H 1.1156 1.4336 1.1147 0.070 Uiso 1 1 calc R U . . .
C34 C 1.1258(5) 1.4206(2) 1.2410(3) 0.0682(13) Uani 1 1 d . . . . .
H34 H 1.1082 1.4570 1.2492 0.082 Uiso 1 1 calc R U . . .
C35 C 1.1477(5) 1.3813(2) 1.3094(3) 0.0697(14) Uani 1 1 d . . . . .
H35 H 1.1472 1.3903 1.3659 0.084 Uiso 1 1 calc R U . . .
C36 C 1.1700(5) 1.3288(2) 1.2936(3) 0.0627(13) Uani 1 1 d . . . . .
H36 H 1.1830 1.3007 1.3383 0.075 Uiso 1 1 calc R U . . .
C37 C 1.1733(4) 1.31757(19) 1.2118(3) 0.0546(11) Uani 1 1 d . . . . .
H37 H 1.1907 1.2814 1.2025 0.065 Uiso 1 1 calc R U . . .
C38 C 1.0587(4) 1.32346(17) 0.8183(3) 0.0520(11) Uani 1 1 d . . . . .
H38 H 0.9742 1.3175 0.8104 0.062 Uiso 1 1 calc R U . . .
C39 C 1.0598(5) 1.32272(17) 0.7344(3) 0.0580(12) Uani 1 1 d . . . . .
H39 H 0.9776 1.3160 0.6701 0.070 Uiso 1 1 calc R U . . .
C40 C 1.1818(5) 1.33180(18) 0.7443(3) 0.0614(12) Uani 1 1 d . . . . .
H40 H 1.1844 1.3324 0.6871 0.074 Uiso 1 1 calc R U . . .
C41 C 1.2996(5) 1.3400(2) 0.8396(3) 0.0650(12) Uani 1 1 d . . . . .
H41 H 1.3852 1.3457 0.8491 0.078 Uiso 1 1 calc R U . . .
C42 C 1.2915(5) 1.33985(18) 0.9211(3) 0.0570(11) Uani 1 1 d . . . . .
H42 H 1.3732 1.3453 0.9863 0.068 Uiso 1 1 calc R U . . .
C50 C 1.7388(7) 1.0562(3) 1.5858(5) 0.0972(19) Uani 1 1 d . . . . .
H50 H 1.6985 1.0787 1.5281 0.117 Uiso 1 1 calc R U . . .
C51 C 1.7905(7) 1.0050(3) 1.5871(4) 0.0932(18) Uani 1 1 d . . . . .
H51 H 1.7862 0.9922 1.5303 0.112 Uiso 1 1 calc R U . . .
C52 C 1.8472(6) 0.9738(2) 1.6715(4) 0.0891(17) Uani 1 1 d . . . . .
H52 H 1.8855 0.9393 1.6755 0.107 Uiso 1 1 calc R U . . .
C53 C 1.8473(6) 0.9936(3) 1.7503(5) 0.0912(17) Uani 1 1 d . . . . .
H53 H 1.8832 0.9711 1.8077 0.109 Uiso 1 1 calc R U . . .
C55 C 1.7479(6) 1.0731(3) 1.6703(5) 0.0914(17) Uani 1 1 d . . . . .
H55 H 1.7152 1.1082 1.6700 0.110 Uiso 1 1 calc R U . . .
Fe1 Fe 1.16310(6) 1.34058(2) 1.02882(4) 0.04771(18) Uani 1 1 d . . . . .
N1 N 1.3062(3) 1.28869(13) 1.1032(2) 0.0469(9) Uani 1 1 d . . . . .
N2 N 1.0456(3) 1.27958(14) 0.9912(2) 0.0480(8) Uani 1 1 d . . . . .
N3 N 1.1531(3) 1.35529(14) 1.1445(2) 0.0519(9) Uani 1 1 d . . . . .
N4 N 1.1729(3) 1.33231(13) 0.9117(2) 0.0494(9) Uani 1 1 d . . . . .
N54 N 1.7998(5) 1.0427(2) 1.7516(3) 0.0869(13) Uani 1 1 d . . . . .
O1 O 1.2901(3) 1.40142(11) 1.07737(19) 0.0534(7) Uani 1 1 d . . . . .
O2 O 1.0078(3) 1.38953(11) 0.94812(19) 0.0509(7) Uani 1 1 d . . . . .
O3 O 1.7085(3) 1.32319(13) 1.3346(2) 0.0648(8) Uani 1 1 d . . . . .
O4 O 0.5936(3) 1.34463(14) 0.8364(2) 0.0665(8) Uani 1 1 d . . . . .


_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
C1 O1 1.279(5) . ?
C1 C2 1.413(6) . ?
C1 C17 1.526(6) . ?
C2 C3 1.426(6) . ?
C2 C18 1.497(6) . ?
C3 N1 1.306(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.372(5) . ?
C4 N1 1.427(5) . ?
C4 C13 1.438(6) . ?
C5 C6 1.408(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.414(6) . ?
C6 C11 1.425(6) . ?
C7 C8 1.352(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.403(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.352(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.409(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.418(6) . ?
C12 C13 1.361(5) . ?
C12 H12 0.9500 . ?
C13 N2 1.418(5) . ?
C14 N2 1.311(5) . ?
C14 C15 1.413(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.417(6) . ?
C15 C26 1.477(6) . ?
C16 O2 1.284(5) . ?
C16 C25 1.509(6) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 O3 1.237(5) . ?
C18 C19 1.522(6) . ?
C19 C24 1.380(6) . ?
C19 C20 1.394(6) . ?
C20 C21 1.388(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.377(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.403(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.397(6) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 O4 1.232(5) . ?
C26 C27 1.512(6) . ?
C27 C32 1.388(6) . ?
C27 C28 1.404(6) . ?
C28 C29 1.386(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.366(7) . ?
C29 H29 0.9500 . ?
C30 C31 1.391(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.385(6) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 N3 1.346(5) . ?
C33 C34 1.383(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.384(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.379(7) . ?
C35 H35 0.9500 . ?
C36 C37 1.383(6) . ?
C36 H36 0.9500 . ?
C37 N3 1.351(5) . ?
C37 H37 0.9500 . ?
C38 N4 1.352(5) . ?
C38 C39 1.375(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.386(6) . ?
C39 H39 0.9500 . ?
C40 C41 1.382(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.386(6) . ?
C41 H41 0.9500 . ?
C42 N4 1.345(5) . ?
C42 H42 0.9500 . ?
C50 C55 1.382(8) . ?
C50 C51 1.402(8) . ?
C50 H50 0.9500 . ?
C51 C52 1.369(7) . ?
C51 H51 0.9500 . ?
C52 C53 1.373(8) . ?
C52 H52 0.9500 . ?
C53 N54 1.344(7) . ?
C53 H53 0.9500 . ?
C55 N54 1.324(7) . ?
C55 H55 0.9500 . ?
Fe1 N2 1.902(3) . ?
Fe1 N1 1.908(3) . ?
Fe1 O1 1.949(3) . ?
Fe1 O2 1.953(3) . ?
Fe1 N4 1.987(3) . ?
Fe1 N3 1.989(3) . ?

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
O1 C1 C2 123.9(4) . . ?
O1 C1 C17 114.2(4) . . ?
C2 C1 C17 121.8(4) . . ?
C1 C2 C3 124.3(4) . . ?
C1 C2 C18 123.4(4) . . ?
C3 C2 C18 112.3(4) . . ?
N1 C3 C2 124.1(4) . . ?
N1 C3 H3 117.9 . . ?
C2 C3 H3 117.9 . . ?
C5 C4 N1 127.8(4) . . ?
C5 C4 C13 119.2(4) . . ?
N1 C4 C13 113.0(4) . . ?
C4 C5 C6 121.0(4) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C7 122.2(4) . . ?
C5 C6 C11 119.6(4) . . ?
C7 C6 C11 118.2(4) . . ?
C8 C7 C6 121.4(4) . . ?
C8 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
C7 C8 C9 120.3(4) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C10 C9 C8 120.1(4) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C9 C10 C11 121.5(4) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 H10 119.3 . . ?
C10 C11 C12 122.9(4) . . ?
C10 C11 C6 118.5(4) . . ?
C12 C11 C6 118.6(4) . . ?
C13 C12 C11 120.8(4) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 N2 126.4(4) . . ?
C12 C13 C4 120.6(4) . . ?
N2 C13 C4 113.0(4) . . ?
N2 C14 C15 125.5(4) . . ?
N2 C14 H14 117.2 . . ?
C15 C14 H14 117.2 . . ?
C14 C15 C16 122.8(4) . . ?
C14 C15 C26 114.8(4) . . ?
C16 C15 C26 122.3(4) . . ?
O2 C16 C15 123.9(4) . . ?
O2 C16 C25 114.0(4) . . ?
C15 C16 C25 122.1(4) . . ?
C1 C17 H17A 109.5 . . ?
C1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O3 C18 C2 120.7(4) . . ?
O3 C18 C19 119.1(4) . . ?
C2 C18 C19 119.4(4) . . ?
C24 C19 C20 117.9(4) . . ?
C24 C19 C18 119.9(4) . . ?
C20 C19 C18 121.6(4) . . ?
C21 C20 C19 121.6(4) . . ?
C21 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C22 C21 C20 120.0(5) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C23 119.6(5) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C24 C23 C22 119.3(5) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C19 C24 C23 121.5(5) . . ?
C19 C24 H24 119.2 . . ?
C23 C24 H24 119.2 . . ?
C16 C25 H25A 109.5 . . ?
C16 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C16 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O4 C26 C15 124.5(4) . . ?
O4 C26 C27 118.8(4) . . ?
C15 C26 C27 116.7(4) . . ?
C32 C27 C28 118.6(4) . . ?
C32 C27 C26 120.1(4) . . ?
C28 C27 C26 121.1(4) . . ?
C29 C28 C27 120.0(4) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C30 C29 C28 120.6(5) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C29 C30 C31 120.3(5) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C32 C31 C30 119.5(5) . . ?
C32 C31 H31 120.3 . . ?
C30 C31 H31 120.3 . . ?
C31 C32 C27 121.0(5) . . ?
C31 C32 H32 119.5 . . ?
C27 C32 H32 119.5 . . ?
N3 C33 C34 123.3(4) . . ?
N3 C33 H33 118.3 . . ?
C34 C33 H33 118.3 . . ?
C33 C34 C35 119.1(5) . . ?
C33 C34 H34 120.4 . . ?
C35 C34 H34 120.4 . . ?
C36 C35 C34 118.5(4) . . ?
C36 C35 H35 120.7 . . ?
C34 C35 H35 120.7 . . ?
C35 C36 C37 118.9(4) . . ?
C35 C36 H36 120.5 . . ?
C37 C36 H36 120.5 . . ?
N3 C37 C36 123.5(4) . . ?
N3 C37 H37 118.2 . . ?
C36 C37 H37 118.2 . . ?
N4 C38 C39 122.7(4) . . ?
N4 C38 H38 118.7 . . ?
C39 C38 H38 118.7 . . ?
C38 C39 C40 119.5(4) . . ?
C38 C39 H39 120.2 . . ?
C40 C39 H39 120.2 . . ?
C41 C40 C39 118.3(4) . . ?
C41 C40 H40 120.9 . . ?
C39 C40 H40 120.9 . . ?
C40 C41 C42 119.3(4) . . ?
C40 C41 H41 120.4 . . ?
C42 C41 H41 120.4 . . ?
N4 C42 C41 122.8(4) . . ?
N4 C42 H42 118.6 . . ?
C41 C42 H42 118.6 . . ?
C55 C50 C51 118.4(6) . . ?
C55 C50 H50 120.8 . . ?
C51 C50 H50 120.8 . . ?
C52 C51 C50 118.8(6) . . ?
C52 C51 H51 120.6 . . ?
C50 C51 H51 120.6 . . ?
C51 C52 C53 118.2(6) . . ?
C51 C52 H52 120.9 . . ?
C53 C52 H52 120.9 . . ?
N54 C53 C52 124.2(6) . . ?
N54 C53 H53 117.9 . . ?
C52 C53 H53 117.9 . . ?
N54 C55 C50 123.2(6) . . ?
N54 C55 H55 118.4 . . ?
C50 C55 H55 118.4 . . ?
N2 Fe1 N1 83.96(15) . . ?
N2 Fe1 O1 175.87(13) . . ?
N1 Fe1 O1 93.43(13) . . ?
N2 Fe1 O2 92.16(14) . . ?
N1 Fe1 O2 176.04(14) . . ?
O1 Fe1 O2 90.49(12) . . ?
N2 Fe1 N4 92.82(14) . . ?
N1 Fe1 N4 90.85(14) . . ?
O1 Fe1 N4 90.41(13) . . ?
O2 Fe1 N4 88.57(12) . . ?
N2 Fe1 N3 90.85(14) . . ?
N1 Fe1 N3 92.34(14) . . ?
O1 Fe1 N3 86.05(13) . . ?
O2 Fe1 N3 88.47(13) . . ?
N4 Fe1 N3 175.37(15) . . ?
C3 N1 C4 121.2(4) . . ?
C3 N1 Fe1 124.8(3) . . ?
C4 N1 Fe1 113.7(2) . . ?
C14 N2 C13 121.0(4) . . ?
C14 N2 Fe1 124.0(3) . . ?
C13 N2 Fe1 114.2(3) . . ?
C33 N3 C37 116.5(4) . . ?
C33 N3 Fe1 119.2(3) . . ?
C37 N3 Fe1 124.2(3) . . ?
C42 N4 C38 117.5(4) . . ?
C42 N4 Fe1 121.1(3) . . ?
C38 N4 Fe1 121.2(3) . . ?
C55 N54 C53 117.1(5) . . ?
C1 O1 Fe1 124.2(3) . . ?
C16 O2 Fe1 126.1(3) . . ?

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 C3 5.2(7) . . . . ?
C17 C1 C2 C3 -171.8(4) . . . . ?
O1 C1 C2 C18 -172.6(4) . . . . ?
C17 C1 C2 C18 10.5(7) . . . . ?
C1 C2 C3 N1 -13.8(7) . . . . ?
C18 C2 C3 N1 164.1(4) . . . . ?
N1 C4 C5 C6 178.1(4) . . . . ?
C13 C4 C5 C6 -0.1(6) . . . . ?
C4 C5 C6 C7 -178.8(4) . . . . ?
C4 C5 C6 C11 0.7(6) . . . . ?
C5 C6 C7 C8 -179.1(4) . . . . ?
C11 C6 C7 C8 1.4(6) . . . . ?
C6 C7 C8 C9 -1.0(6) . . . . ?
C7 C8 C9 C10 0.5(7) . . . . ?
C8 C9 C10 C11 -0.5(7) . . . . ?
C9 C10 C11 C12 179.0(4) . . . . ?
C9 C10 C11 C6 0.9(6) . . . . ?
C5 C6 C11 C10 179.2(4) . . . . ?
C7 C6 C11 C10 -1.3(6) . . . . ?
C5 C6 C11 C12 0.9(6) . . . . ?
C7 C6 C11 C12 -179.5(4) . . . . ?
C10 C11 C12 C13 178.6(4) . . . . ?
C6 C11 C12 C13 -3.3(6) . . . . ?
C11 C12 C13 N2 -176.8(4) . . . . ?
C11 C12 C13 C4 3.9(6) . . . . ?
C5 C4 C13 C12 -2.2(6) . . . . ?
N1 C4 C13 C12 179.3(3) . . . . ?
C5 C4 C13 N2 178.4(3) . . . . ?
N1 C4 C13 N2 0.0(5) . . . . ?
N2 C14 C15 C16 5.0(6) . . . . ?
N2 C14 C15 C26 -174.9(4) . . . . ?
C14 C15 C16 O2 -11.7(6) . . . . ?
C26 C15 C16 O2 168.1(4) . . . . ?
C14 C15 C16 C25 169.7(4) . . . . ?
C26 C15 C16 C25 -10.5(6) . . . . ?
C1 C2 C18 O3 -136.9(5) . . . . ?
C3 C2 C18 O3 45.1(6) . . . . ?
C1 C2 C18 C19 53.3(6) . . . . ?
C3 C2 C18 C19 -124.6(4) . . . . ?
O3 C18 C19 C24 18.3(7) . . . . ?
C2 C18 C19 C24 -171.8(4) . . . . ?
O3 C18 C19 C20 -153.1(4) . . . . ?
C2 C18 C19 C20 16.8(6) . . . . ?
C24 C19 C20 C21 2.3(7) . . . . ?
C18 C19 C20 C21 173.9(4) . . . . ?
C19 C20 C21 C22 -0.6(7) . . . . ?
C20 C21 C22 C23 -0.7(7) . . . . ?
C21 C22 C23 C24 0.3(7) . . . . ?
C20 C19 C24 C23 -2.7(7) . . . . ?
C18 C19 C24 C23 -174.4(4) . . . . ?
C22 C23 C24 C19 1.5(7) . . . . ?
C14 C15 C26 O4 -140.8(4) . . . . ?
C16 C15 C26 O4 39.4(6) . . . . ?
C14 C15 C26 C27 41.7(5) . . . . ?
C16 C15 C26 C27 -138.2(4) . . . . ?
O4 C26 C27 C32 -134.9(5) . . . . ?
C15 C26 C27 C32 42.8(6) . . . . ?
O4 C26 C27 C28 39.8(6) . . . . ?
C15 C26 C27 C28 -142.5(4) . . . . ?
C32 C27 C28 C29 -1.3(7) . . . . ?
C26 C27 C28 C29 -176.0(4) . . . . ?
C27 C28 C29 C30 2.7(7) . . . . ?
C28 C29 C30 C31 -1.4(8) . . . . ?
C29 C30 C31 C32 -1.3(7) . . . . ?
C30 C31 C32 C27 2.7(7) . . . . ?
C28 C27 C32 C31 -1.4(7) . . . . ?
C26 C27 C32 C31 173.4(4) . . . . ?
N3 C33 C34 C35 0.6(7) . . . . ?
C33 C34 C35 C36 -1.3(7) . . . . ?
C34 C35 C36 C37 1.6(7) . . . . ?
C35 C36 C37 N3 -1.3(7) . . . . ?
N4 C38 C39 C40 -0.6(6) . . . . ?
C38 C39 C40 C41 1.6(7) . . . . ?
C39 C40 C41 C42 -1.1(7) . . . . ?
C40 C41 C42 N4 -0.4(7) . . . . ?
C55 C50 C51 C52 0.2(9) . . . . ?
C50 C51 C52 C53 1.8(9) . . . . ?
C51 C52 C53 N54 -2.6(10) . . . . ?
C51 C50 C55 N54 -1.8(10) . . . . ?
C2 C3 N1 C4 -174.8(4) . . . . ?
C2 C3 N1 Fe1 -1.5(6) . . . . ?
C5 C4 N1 C3 -14.8(6) . . . . ?
C13 C4 N1 C3 163.4(4) . . . . ?
C5 C4 N1 Fe1 171.2(3) . . . . ?
C13 C4 N1 Fe1 -10.5(4) . . . . ?
C15 C14 N2 C13 -173.8(4) . . . . ?
C15 C14 N2 Fe1 17.3(6) . . . . ?
C12 C13 N2 C14 21.4(6) . . . . ?
C4 C13 N2 C14 -159.3(4) . . . . ?
C12 C13 N2 Fe1 -168.7(3) . . . . ?
C4 C13 N2 Fe1 10.7(4) . . . . ?
C34 C33 N3 C37 -0.2(6) . . . . ?
C34 C33 N3 Fe1 -177.8(3) . . . . ?
C36 C37 N3 C33 0.5(6) . . . . ?
C36 C37 N3 Fe1 178.0(3) . . . . ?
C41 C42 N4 C38 1.4(6) . . . . ?
C41 C42 N4 Fe1 -173.1(3) . . . . ?
C39 C38 N4 C42 -0.9(6) . . . . ?
C39 C38 N4 Fe1 173.6(3) . . . . ?
C50 C55 N54 C53 1.1(9) . . . . ?
C52 C53 N54 C55 1.2(9) . . . . ?
C2 C1 O1 Fe1 17.0(6) . . . . ?
C17 C1 O1 Fe1 -165.8(3) . . . . ?
C15 C16 O2 Fe1 -4.5(5) . . . . ?
C25 C16 O2 Fe1 174.3(3) . . . . ?

_refine_diff_density_max         0.284
_refine_diff_density_min         -0.200
_refine_diff_density_rms         0.048

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_cl015
_database_code_depnum_ccdc_archive 'CCDC 1040375'
_audit_update_record             
;
2015-08-07 deposited with the CCDC.
2015-09-22 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT019_cl015               
;
PROBLEM: _diffrn_measured_fraction_theta_full/_max < 1.0      0.931 Why ? 
RESPONSE: Poorly diffracting crystal
;
_audit_creation_date             2014-06-25
_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            (μ-O)[FeL1]2
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H48 Fe2 N4 O13'
_chemical_formula_sum            'C48 H48 Fe2 N4 O13'
_chemical_formula_weight         1000.60

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'

_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                   13.273(3)
_cell_length_b                   14.292(3)
_cell_length_c                   14.510(3)
_cell_angle_alpha                63.065(15)
_cell_angle_beta                 69.534(15)
_cell_angle_gamma                78.915(16)
_cell_volume                     2297.0(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    9568
_cell_measurement_theta_min      1.24
_cell_measurement_theta_max      24.37

_exptl_crystal_description       block
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_F_000             1040
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.236
_exptl_crystal_size_min          0.226
_exptl_absorpt_coefficient_mu    0.702
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      133(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       'image-plate area detector'
_diffrn_measurement_device_type  STOE-IPDSII
_diffrn_measurement_method       Omega-Scan
_diffrn_detector_area_resol_mean 9
_diffrn_reflns_number            27408
_diffrn_reflns_av_unetI/netI     0.1298
_diffrn_reflns_av_R_equivalents  0.1342
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.600
_diffrn_reflns_theta_max         24.590
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.926
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.926
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.926
_reflns_number_total             7688
_reflns_number_gt                4134
_reflns_threshold_expression     'I > 2σ(I)'



_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       X-AREA-STOE
_computing_cell_refinement       X-AREA-STOE
_computing_data_reduction        X-AREA-STOE
_computing_structure_solution    SIR97
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ORTEP-III
_computing_publication_material  PLATON

_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. 

A solvent molecule, probably Methanol, could not be refined, and therefore
was removed using the SQUEEZE function of PLATON.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0430P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7688
_refine_ls_number_parameters     604
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1097
_refine_ls_R_factor_gt           0.0515
_refine_ls_wR_factor_ref         0.1202
_refine_ls_wR_factor_gt          0.1049
_refine_ls_goodness_of_fit_ref   0.851
_refine_ls_restrained_S_all      0.851
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.264 0.156 0.833 43 5 ' '
2 0.736 0.844 0.167 43 5 ' '
_platon_squeeze_details          
;
;

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
C1 C 0.6843(3) 0.6351(4) 0.7038(4) 0.0438(12) Uani 1 1 d . . . . .
C2 C 0.7877(3) 0.6727(4) 0.6711(4) 0.0443(12) Uani 1 1 d . . . . .
C3 C 0.8847(3) 0.6125(4) 0.6495(4) 0.0441(12) Uani 1 1 d . . . . .
H3 H 0.9508 0.6458 0.6230 0.053 Uiso 1 1 calc R U . . .
C4 C 0.9908(3) 0.4624(4) 0.6329(4) 0.0447(12) Uani 1 1 d . . . . .
C5 C 1.0910(3) 0.4980(4) 0.6056(4) 0.0420(11) Uani 1 1 d . . . . .
H5 H 1.0977 0.5639 0.6037 0.050 Uiso 1 1 calc R U . . .
C6 C 1.1854(3) 0.4352(4) 0.5799(4) 0.0431(11) Uani 1 1 d . . . . .
C7 C 1.2904(3) 0.4724(4) 0.5481(4) 0.0490(12) Uani 1 1 d . . . . .
H7 H 1.2987 0.5400 0.5412 0.059 Uiso 1 1 calc R U . . .
C8 C 1.3792(3) 0.4086(4) 0.5274(4) 0.0497(13) Uani 1 1 d . . . . .
H8 H 1.4492 0.4331 0.5053 0.060 Uiso 1 1 calc R U . . .
C9 C 1.3681(4) 0.3089(4) 0.5384(4) 0.0515(13) Uani 1 1 d . . . . .
H9 H 1.4307 0.2660 0.5250 0.062 Uiso 1 1 calc R U . . .
C10 C 1.2684(3) 0.2713(4) 0.5681(4) 0.0494(12) Uani 1 1 d . . . . .
H10 H 1.2625 0.2033 0.5745 0.059 Uiso 1 1 calc R U . . .
C11 C 1.1739(3) 0.3349(4) 0.5893(4) 0.0447(12) Uani 1 1 d . . . . .
C12 C 1.0705(3) 0.2994(4) 0.6179(4) 0.0437(11) Uani 1 1 d . . . . .
H12 H 1.0624 0.2322 0.6234 0.052 Uiso 1 1 calc R U . . .
C13 C 0.9811(3) 0.3634(4) 0.6376(4) 0.0421(11) Uani 1 1 d . . . . .
C14 C 0.8525(3) 0.2784(4) 0.6254(4) 0.0463(12) Uani 1 1 d . . . . .
H14 H 0.9128 0.2561 0.5799 0.056 Uiso 1 1 calc R U . . .
C15 C 0.7505(3) 0.2446(4) 0.6433(4) 0.0448(12) Uani 1 1 d . . . . .
C16 C 0.6555(3) 0.2723(4) 0.7109(4) 0.0463(12) Uani 1 1 d . . . . .
C17 C 0.5819(3) 0.7018(4) 0.7244(4) 0.0526(13) Uani 1 1 d . . . . .
H17A H 0.5204 0.6561 0.7681 0.079 Uiso 1 1 calc R U . . .
H17B H 0.5705 0.7519 0.6550 0.079 Uiso 1 1 calc R U . . .
H17C H 0.5888 0.7401 0.7632 0.079 Uiso 1 1 calc R U . . .
C18 C 0.7982(4) 0.7808(4) 0.6511(4) 0.0519(13) Uani 1 1 d . . . . .
C19 C 0.9083(4) 0.9032(4) 0.6362(4) 0.0578(14) Uani 1 1 d . . . . .
H19A H 0.8426 0.9335 0.6736 0.069 Uiso 1 1 calc R U . . .
H19B H 0.9251 0.9472 0.5572 0.069 Uiso 1 1 calc R U . . .
C20 C 0.9997(4) 0.9009(4) 0.6742(4) 0.0626(14) Uani 1 1 d . . . . .
H20A H 1.0648 0.8725 0.6353 0.094 Uiso 1 1 calc R U . . .
H20B H 0.9829 0.8562 0.7521 0.094 Uiso 1 1 calc R U . . .
H20C H 1.0117 0.9723 0.6601 0.094 Uiso 1 1 calc R U . . .
C21 C 0.5468(3) 0.2294(4) 0.7437(4) 0.0582(14) Uani 1 1 d . . . . .
H21A H 0.5157 0.2657 0.6836 0.087 Uiso 1 1 calc R U . . .
H21B H 0.4991 0.2406 0.8071 0.087 Uiso 1 1 calc R U . . .
H21C H 0.5551 0.1540 0.7617 0.087 Uiso 1 1 calc R U . . .
C22 C 0.7569(4) 0.1857(4) 0.5817(4) 0.0508(13) Uani 1 1 d . . . . .
C23 C 0.6644(4) 0.0956(4) 0.5343(4) 0.0574(13) Uani 1 1 d . . . . .
H23A H 0.7263 0.0443 0.5356 0.069 Uiso 1 1 calc R U . . .
H23B H 0.6711 0.1450 0.4579 0.069 Uiso 1 1 calc R U . . .
C24 C 0.5609(4) 0.0398(4) 0.5850(5) 0.0675(16) Uani 1 1 d . . . . .
H24A H 0.5002 0.0901 0.5908 0.101 Uiso 1 1 calc R U . . .
H24B H 0.5591 -0.0149 0.6574 0.101 Uiso 1 1 calc R U . . .
H24C H 0.5559 0.0075 0.5398 0.101 Uiso 1 1 calc R U . . .
C31 C 0.7730(4) 0.1725(4) 1.1622(4) 0.0486(12) Uani 1 1 d . . . . .
C32 C 0.8834(3) 0.1474(4) 1.1199(4) 0.0473(12) Uani 1 1 d . . . . .
C33 C 0.9585(4) 0.2246(4) 1.0434(4) 0.0473(12) Uani 1 1 d . . . . .
H33 H 1.0322 0.2018 1.0281 0.057 Uiso 1 1 calc R U . . .
C34 C 1.0207(3) 0.3977(4) 0.9210(4) 0.0427(11) Uani 1 1 d . . . . .
C35 C 1.1287(3) 0.3719(4) 0.8883(4) 0.0469(12) Uani 1 1 d . . . . .
H35 H 1.1527 0.3002 0.9118 0.056 Uiso 1 1 calc R U . . .
C36 C 1.2043(3) 0.4510(4) 0.8203(4) 0.0447(12) Uani 1 1 d . . . . .
C37 C 1.3174(3) 0.4268(4) 0.7909(4) 0.0519(13) Uani 1 1 d . . . . .
H37 H 1.3432 0.3556 0.8163 0.062 Uiso 1 1 calc R U . . .
C38 C 1.3884(4) 0.5047(4) 0.7271(4) 0.0528(13) Uani 1 1 d . . . . .
H38 H 1.4634 0.4873 0.7095 0.063 Uiso 1 1 calc R U . . .
C39 C 1.3528(4) 0.6100(4) 0.6869(4) 0.0517(13) Uani 1 1 d . . . . .
H39 H 1.4035 0.6635 0.6418 0.062 Uiso 1 1 calc R U . . .
C40 C 1.2434(3) 0.6364(4) 0.7130(4) 0.0498(12) Uani 1 1 d . . . . .
H40 H 1.2195 0.7080 0.6843 0.060 Uiso 1 1 calc R U . . .
C41 C 1.1682(3) 0.5585(4) 0.7812(4) 0.0434(11) Uani 1 1 d . . . . .
C42 C 1.0544(3) 0.5822(4) 0.8139(4) 0.0442(11) Uani 1 1 d . . . . .
H42 H 1.0279 0.6531 0.7875 0.053 Uiso 1 1 calc R U . . .
C43 C 0.9846(3) 0.5042(4) 0.8822(4) 0.0426(11) Uani 1 1 d . . . . .
C44 C 0.8304(3) 0.6142(4) 0.9137(4) 0.0465(12) Uani 1 1 d . . . . .
H44 H 0.8813 0.6668 0.8832 0.056 Uiso 1 1 calc R U . . .
C45 C 0.7206(3) 0.6467(4) 0.9451(4) 0.0427(11) Uani 1 1 d . . . . .
C46 C 0.6380(3) 0.5743(4) 1.0001(4) 0.0444(12) Uani 1 1 d . . . . .
C47 C 0.6966(4) 0.0934(4) 1.2564(4) 0.0611(14) Uani 1 1 d . . . . .
H47A H 0.6261 0.1280 1.2749 0.092 Uiso 1 1 calc R U . . .
H47B H 0.7244 0.0622 1.3188 0.092 Uiso 1 1 calc R U . . .
H47C H 0.6894 0.0381 1.2370 0.092 Uiso 1 1 calc R U . . .
C48 C 0.9240(4) 0.0377(4) 1.1622(5) 0.0566(14) Uani 1 1 d . . . . .
C49 C 1.0742(4) -0.0807(4) 1.1382(5) 0.0783(18) Uani 1 1 d . . . . .
H49A H 1.0364 -0.1271 1.1281 0.094 Uiso 1 1 calc R U . . .
H49B H 1.0689 -0.1095 1.2158 0.094 Uiso 1 1 calc R U . . .
C50 C 1.1897(4) -0.0734(5) 1.0705(5) 0.0824(19) Uani 1 1 d . . . . .
H50A H 1.2262 -0.0281 1.0821 0.124 Uiso 1 1 calc R U . . .
H50B H 1.1936 -0.0437 0.9938 0.124 Uiso 1 1 calc R U . . .
H50C H 1.2247 -0.1437 1.0912 0.124 Uiso 1 1 calc R U . . .
C51 C 0.5204(3) 0.6024(4) 1.0404(4) 0.0506(13) Uani 1 1 d . . . . .
H51A H 0.4802 0.5380 1.0860 0.076 Uiso 1 1 calc R U . . .
H51B H 0.4929 0.6453 0.9785 0.076 Uiso 1 1 calc R U . . .
H51C H 0.5117 0.6423 1.0829 0.076 Uiso 1 1 calc R U . . .
C52 C 0.7057(4) 0.7587(4) 0.9212(4) 0.0485(12) Uani 1 1 d . . . . .
C53 C 0.5833(4) 0.9081(4) 0.8987(5) 0.0637(15) Uani 1 1 d . . . . .
H53A H 0.6188 0.9530 0.8217 0.076 Uiso 1 1 calc R U . . .
H53B H 0.6100 0.9251 0.9449 0.076 Uiso 1 1 calc R U . . .
C54 C 0.4619(4) 0.9240(5) 0.9254(5) 0.0737(17) Uani 1 1 d . . . . .
H54A H 0.4284 0.8780 1.0015 0.111 Uiso 1 1 calc R U . . .
H54B H 0.4372 0.9069 0.8788 0.111 Uiso 1 1 calc R U . . .
H54C H 0.4416 0.9974 0.9133 0.111 Uiso 1 1 calc R U . . .
Fe1 Fe 0.76256(5) 0.41538(5) 0.74740(6) 0.0433(2) Uani 1 1 d . . . . .
Fe2 Fe 0.78410(5) 0.38867(5) 0.98568(6) 0.0426(2) Uani 1 1 d . . . . .
N1 N 0.8895(3) 0.5151(3) 0.6634(3) 0.0432(9) Uani 1 1 d . . . . .
N2 N 0.8725(3) 0.3365(3) 0.6642(3) 0.0427(9) Uani 1 1 d . . . . .
N31 N 0.9368(3) 0.3249(3) 0.9911(3) 0.0432(9) Uani 1 1 d . . . . .
N32 N 0.8701(3) 0.5203(3) 0.9218(3) 0.0431(9) Uani 1 1 d . . . . .
O1 O 0.6702(2) 0.5429(3) 0.7208(3) 0.0467(8) Uani 1 1 d . . . . .
O2 O 0.6552(2) 0.3358(3) 0.7504(3) 0.0486(8) Uani 1 1 d . . . . .
O3 O 0.7316(3) 0.8532(3) 0.6293(3) 0.0755(12) Uani 1 1 d . . . . .
O4 O 0.8913(2) 0.7964(2) 0.6602(3) 0.0509(8) Uani 1 1 d . . . . .
O5 O 0.8401(3) 0.1669(3) 0.5206(3) 0.0733(11) Uani 1 1 d . . . . .
O6 O 0.6633(2) 0.1519(3) 0.5952(3) 0.0578(9) Uani 1 1 d . . . . .
O7 O 0.7674(2) 0.3647(2) 0.8821(2) 0.0446(8) Uani 1 1 d . . . . .
O31 O 0.7330(2) 0.2655(3) 1.1223(3) 0.0491(8) Uani 1 1 d . . . . .
O32 O 0.6589(2) 0.4762(3) 1.0247(3) 0.0486(8) Uani 1 1 d . . . . .
O33 O 0.8757(3) -0.0376(3) 1.2370(3) 0.0724(11) Uani 1 1 d . . . . .
O34 O 1.0269(3) 0.0258(3) 1.1021(3) 0.0656(10) Uani 1 1 d . . . . .
O35 O 0.7745(2) 0.8150(2) 0.9036(3) 0.0539(9) Uani 1 1 d . . . . .
O36 O 0.6039(2) 0.7977(3) 0.9205(3) 0.0576(9) Uani 1 1 d . . . . .


_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
C1 O1 1.266(5) . ?
C1 C2 1.412(6) . ?
C1 C17 1.524(6) . ?
C2 C3 1.426(6) . ?
C2 C18 1.462(7) . ?
C3 N1 1.305(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.376(6) . ?
C4 C13 1.414(6) . ?
C4 N1 1.439(5) . ?
C5 C6 1.434(6) . ?
C5 H5 0.9500 . ?
C6 C11 1.410(6) . ?
C6 C7 1.432(6) . ?
C7 C8 1.377(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.391(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.375(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.428(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.412(6) . ?
C12 C13 1.381(6) . ?
C12 H12 0.9500 . ?
C13 N2 1.437(5) . ?
C14 N2 1.300(6) . ?
C14 C15 1.423(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.415(6) . ?
C15 C22 1.455(7) . ?
C16 O2 1.272(5) . ?
C16 C21 1.510(6) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 O3 1.224(5) . ?
C18 O4 1.356(5) . ?
C19 O4 1.448(5) . ?
C19 C20 1.487(7) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 O5 1.223(6) . ?
C22 O6 1.339(5) . ?
C23 O6 1.435(6) . ?
C23 C24 1.499(7) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C31 O31 1.277(5) . ?
C31 C32 1.421(6) . ?
C31 C47 1.499(7) . ?
C32 C33 1.408(6) . ?
C32 C48 1.471(7) . ?
C33 N31 1.313(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.377(6) . ?
C34 C43 1.412(6) . ?
C34 N31 1.432(5) . ?
C35 C36 1.410(6) . ?
C35 H35 0.9500 . ?
C36 C41 1.425(6) . ?
C36 C37 1.429(6) . ?
C37 C38 1.358(7) . ?
C37 H37 0.9500 . ?
C38 C39 1.397(7) . ?
C38 H38 0.9500 . ?
C39 C40 1.389(6) . ?
C39 H39 0.9500 . ?
C40 C41 1.397(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.438(6) . ?
C42 C43 1.356(6) . ?
C42 H42 0.9500 . ?
C43 N32 1.439(5) . ?
C44 N32 1.311(6) . ?
C44 C45 1.419(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.408(6) . ?
C45 C52 1.464(7) . ?
C46 O32 1.279(5) . ?
C46 C51 1.508(6) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 O33 1.211(6) . ?
C48 O34 1.366(6) . ?
C49 O34 1.458(6) . ?
C49 C50 1.496(7) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 O35 1.217(5) . ?
C52 O36 1.361(5) . ?
C53 O36 1.451(6) . ?
C53 C54 1.517(7) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
Fe1 O7 1.771(3) . ?
Fe1 O1 1.951(3) . ?
Fe1 O2 1.965(3) . ?
Fe1 N2 2.055(4) . ?
Fe1 N1 2.066(4) . ?
Fe2 O7 1.776(3) . ?
Fe2 O32 1.958(3) . ?
Fe2 O31 1.961(3) . ?
Fe2 N32 2.051(4) . ?
Fe2 N31 2.069(3) . ?

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
O1 C1 C2 122.4(4) . . ?
O1 C1 C17 115.3(4) . . ?
C2 C1 C17 122.3(4) . . ?
C1 C2 C3 123.2(4) . . ?
C1 C2 C18 119.5(4) . . ?
C3 C2 C18 117.1(4) . . ?
N1 C3 C2 124.8(4) . . ?
N1 C3 H3 117.6 . . ?
C2 C3 H3 117.6 . . ?
C5 C4 C13 120.0(4) . . ?
C5 C4 N1 125.9(4) . . ?
C13 C4 N1 114.0(4) . . ?
C4 C5 C6 119.7(4) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C11 C6 C7 120.1(4) . . ?
C11 C6 C5 119.3(4) . . ?
C7 C6 C5 120.6(4) . . ?
C8 C7 C6 119.0(5) . . ?
C8 C7 H7 120.5 . . ?
C6 C7 H7 120.5 . . ?
C7 C8 C9 121.1(4) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C10 C9 C8 121.3(4) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C9 C10 C11 119.8(5) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C6 C11 C12 120.1(4) . . ?
C6 C11 C10 118.8(4) . . ?
C12 C11 C10 121.1(4) . . ?
C13 C12 C11 119.3(4) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C12 C13 C4 121.4(4) . . ?
C12 C13 N2 123.9(4) . . ?
C4 C13 N2 114.6(4) . . ?
N2 C14 C15 127.4(4) . . ?
N2 C14 H14 116.3 . . ?
C15 C14 H14 116.3 . . ?
C16 C15 C14 121.0(4) . . ?
C16 C15 C22 126.3(4) . . ?
C14 C15 C22 112.7(4) . . ?
O2 C16 C15 122.1(4) . . ?
O2 C16 C21 114.0(4) . . ?
C15 C16 C21 123.8(5) . . ?
C1 C17 H17A 109.5 . . ?
C1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O3 C18 O4 120.5(5) . . ?
O3 C18 C2 125.8(4) . . ?
O4 C18 C2 113.6(4) . . ?
O4 C19 C20 108.1(4) . . ?
O4 C19 H19A 110.1 . . ?
C20 C19 H19A 110.1 . . ?
O4 C19 H19B 110.1 . . ?
C20 C19 H19B 110.1 . . ?
H19A C19 H19B 108.4 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O5 C22 O6 120.2(5) . . ?
O5 C22 C15 124.4(4) . . ?
O6 C22 C15 115.4(4) . . ?
O6 C23 C24 107.9(4) . . ?
O6 C23 H23A 110.1 . . ?
C24 C23 H23A 110.1 . . ?
O6 C23 H23B 110.1 . . ?
C24 C23 H23B 110.1 . . ?
H23A C23 H23B 108.4 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O31 C31 C32 121.4(5) . . ?
O31 C31 C47 115.6(4) . . ?
C32 C31 C47 122.9(4) . . ?
C33 C32 C31 122.7(4) . . ?
C33 C32 C48 117.6(4) . . ?
C31 C32 C48 119.6(4) . . ?
N31 C33 C32 126.4(4) . . ?
N31 C33 H33 116.8 . . ?
C32 C33 H33 116.8 . . ?
C35 C34 C43 119.6(4) . . ?
C35 C34 N31 125.9(4) . . ?
C43 C34 N31 114.5(4) . . ?
C34 C35 C36 120.7(4) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 H35 119.6 . . ?
C35 C36 C41 119.7(4) . . ?
C35 C36 C37 121.8(4) . . ?
C41 C36 C37 118.4(4) . . ?
C38 C37 C36 120.5(5) . . ?
C38 C37 H37 119.7 . . ?
C36 C37 H37 119.7 . . ?
C37 C38 C39 121.0(4) . . ?
C37 C38 H38 119.5 . . ?
C39 C38 H38 119.5 . . ?
C40 C39 C38 120.0(5) . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C39 C40 C41 120.6(5) . . ?
C39 C40 H40 119.7 . . ?
C41 C40 H40 119.7 . . ?
C40 C41 C36 119.4(4) . . ?
C40 C41 C42 122.6(4) . . ?
C36 C41 C42 117.9(4) . . ?
C43 C42 C41 120.5(4) . . ?
C43 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
C42 C43 C34 121.4(4) . . ?
C42 C43 N32 124.5(4) . . ?
C34 C43 N32 114.1(4) . . ?
N32 C44 C45 127.8(4) . . ?
N32 C44 H44 116.1 . . ?
C45 C44 H44 116.1 . . ?
C46 C45 C44 121.6(4) . . ?
C46 C45 C52 125.4(4) . . ?
C44 C45 C52 112.9(4) . . ?
O32 C46 C45 121.4(4) . . ?
O32 C46 C51 114.1(4) . . ?
C45 C46 C51 124.4(4) . . ?
C31 C47 H47A 109.5 . . ?
C31 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C31 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O33 C48 O34 120.7(5) . . ?
O33 C48 C32 127.6(4) . . ?
O34 C48 C32 111.6(4) . . ?
O34 C49 C50 106.6(4) . . ?
O34 C49 H49A 110.4 . . ?
C50 C49 H49A 110.4 . . ?
O34 C49 H49B 110.4 . . ?
C50 C49 H49B 110.4 . . ?
H49A C49 H49B 108.6 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C46 C51 H51A 109.5 . . ?
C46 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C46 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O35 C52 O36 120.6(4) . . ?
O35 C52 C45 125.8(4) . . ?
O36 C52 C45 113.6(4) . . ?
O36 C53 C54 104.8(4) . . ?
O36 C53 H53A 110.8 . . ?
C54 C53 H53A 110.8 . . ?
O36 C53 H53B 110.8 . . ?
C54 C53 H53B 110.8 . . ?
H53A C53 H53B 108.9 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O7 Fe1 O1 107.97(14) . . ?
O7 Fe1 O2 106.57(14) . . ?
O1 Fe1 O2 92.46(13) . . ?
O7 Fe1 N2 110.89(14) . . ?
O1 Fe1 N2 140.15(14) . . ?
O2 Fe1 N2 84.83(14) . . ?
O7 Fe1 N1 101.63(14) . . ?
O1 Fe1 N1 85.79(14) . . ?
O2 Fe1 N1 150.83(15) . . ?
N2 Fe1 N1 78.23(15) . . ?
O7 Fe2 O32 106.12(13) . . ?
O7 Fe2 O31 106.91(14) . . ?
O32 Fe2 O31 92.50(13) . . ?
O7 Fe2 N32 111.33(15) . . ?
O32 Fe2 N32 85.31(13) . . ?
O31 Fe2 N32 140.76(14) . . ?
O7 Fe2 N31 102.78(14) . . ?
O32 Fe2 N31 150.32(14) . . ?
O31 Fe2 N31 85.43(13) . . ?
N32 Fe2 N31 78.00(14) . . ?
C3 N1 C4 121.1(4) . . ?
C3 N1 Fe1 125.5(3) . . ?
C4 N1 Fe1 112.8(3) . . ?
C14 N2 C13 120.0(4) . . ?
C14 N2 Fe1 127.3(3) . . ?
C13 N2 Fe1 112.1(3) . . ?
C33 N31 C34 121.4(4) . . ?
C33 N31 Fe2 124.1(3) . . ?
C34 N31 Fe2 114.0(3) . . ?
C44 N32 C43 119.2(4) . . ?
C44 N32 Fe2 126.4(3) . . ?
C43 N32 Fe2 114.4(3) . . ?
C1 O1 Fe1 132.5(3) . . ?
C16 O2 Fe1 136.4(3) . . ?
C18 O4 C19 116.0(4) . . ?
C22 O6 C23 117.8(4) . . ?
Fe1 O7 Fe2 148.18(19) . . ?
C31 O31 Fe2 132.6(3) . . ?
C46 O32 Fe2 136.2(3) . . ?
C48 O34 C49 115.5(4) . . ?
C52 O36 C53 116.4(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 3.1(7) . . . . ?
C17 C1 C2 C3 -178.8(4) . . . . ?
O1 C1 C2 C18 178.9(4) . . . . ?
C17 C1 C2 C18 -3.0(7) . . . . ?
C1 C2 C3 N1 -4.3(7) . . . . ?
C18 C2 C3 N1 179.7(4) . . . . ?
C13 C4 C5 C6 1.2(7) . . . . ?
N1 C4 C5 C6 178.1(4) . . . . ?
C4 C5 C6 C11 -3.7(7) . . . . ?
C4 C5 C6 C7 178.1(4) . . . . ?
C11 C6 C7 C8 -0.3(7) . . . . ?
C5 C6 C7 C8 177.9(4) . . . . ?
C6 C7 C8 C9 -0.8(7) . . . . ?
C7 C8 C9 C10 1.3(8) . . . . ?
C8 C9 C10 C11 -0.6(7) . . . . ?
C7 C6 C11 C12 -178.3(4) . . . . ?
C5 C6 C11 C12 3.5(7) . . . . ?
C7 C6 C11 C10 1.0(7) . . . . ?
C5 C6 C11 C10 -177.3(4) . . . . ?
C9 C10 C11 C6 -0.5(7) . . . . ?
C9 C10 C11 C12 178.7(5) . . . . ?
C6 C11 C12 C13 -0.7(7) . . . . ?
C10 C11 C12 C13 -179.9(4) . . . . ?
C11 C12 C13 C4 -1.8(7) . . . . ?
C11 C12 C13 N2 178.2(4) . . . . ?
C5 C4 C13 C12 1.6(7) . . . . ?
N1 C4 C13 C12 -175.7(4) . . . . ?
C5 C4 C13 N2 -178.4(4) . . . . ?
N1 C4 C13 N2 4.3(6) . . . . ?
N2 C14 C15 C16 -0.8(8) . . . . ?
N2 C14 C15 C22 176.4(5) . . . . ?
C14 C15 C16 O2 6.5(7) . . . . ?
C22 C15 C16 O2 -170.3(4) . . . . ?
C14 C15 C16 C21 -172.8(4) . . . . ?
C22 C15 C16 C21 10.4(8) . . . . ?
C1 C2 C18 O3 -22.3(8) . . . . ?
C3 C2 C18 O3 153.8(5) . . . . ?
C1 C2 C18 O4 156.7(4) . . . . ?
C3 C2 C18 O4 -27.1(6) . . . . ?
C16 C15 C22 O5 176.9(5) . . . . ?
C14 C15 C22 O5 -0.2(7) . . . . ?
C16 C15 C22 O6 -2.8(7) . . . . ?
C14 C15 C22 O6 -179.9(4) . . . . ?
O31 C31 C32 C33 9.6(8) . . . . ?
C47 C31 C32 C33 -169.6(5) . . . . ?
O31 C31 C32 C48 -174.9(4) . . . . ?
C47 C31 C32 C48 5.9(7) . . . . ?
C31 C32 C33 N31 -9.5(8) . . . . ?
C48 C32 C33 N31 174.9(5) . . . . ?
C43 C34 C35 C36 2.8(7) . . . . ?
N31 C34 C35 C36 -178.9(4) . . . . ?
C34 C35 C36 C41 -2.7(7) . . . . ?
C34 C35 C36 C37 175.8(5) . . . . ?
C35 C36 C37 C38 -178.6(5) . . . . ?
C41 C36 C37 C38 -0.1(7) . . . . ?
C36 C37 C38 C39 -1.2(8) . . . . ?
C37 C38 C39 C40 0.7(7) . . . . ?
C38 C39 C40 C41 1.3(7) . . . . ?
C39 C40 C41 C36 -2.7(7) . . . . ?
C39 C40 C41 C42 177.5(4) . . . . ?
C35 C36 C41 C40 -179.4(4) . . . . ?
C37 C36 C41 C40 2.1(7) . . . . ?
C35 C36 C41 C42 0.4(7) . . . . ?
C37 C36 C41 C42 -178.1(4) . . . . ?
C40 C41 C42 C43 -178.5(5) . . . . ?
C36 C41 C42 C43 1.7(7) . . . . ?
C41 C42 C43 C34 -1.6(7) . . . . ?
C41 C42 C43 N32 178.2(4) . . . . ?
C35 C34 C43 C42 -0.6(7) . . . . ?
N31 C34 C43 C42 -179.1(4) . . . . ?
C35 C34 C43 N32 179.5(4) . . . . ?
N31 C34 C43 N32 1.0(6) . . . . ?
N32 C44 C45 C46 5.7(8) . . . . ?
N32 C44 C45 C52 -178.4(4) . . . . ?
C44 C45 C46 O32 0.6(7) . . . . ?
C52 C45 C46 O32 -174.8(4) . . . . ?
C44 C45 C46 C51 177.0(4) . . . . ?
C52 C45 C46 C51 1.6(7) . . . . ?
C33 C32 C48 O33 170.3(5) . . . . ?
C31 C32 C48 O33 -5.4(8) . . . . ?
C33 C32 C48 O34 -13.2(7) . . . . ?
C31 C32 C48 O34 171.1(4) . . . . ?
C46 C45 C52 O35 157.2(5) . . . . ?
C44 C45 C52 O35 -18.5(7) . . . . ?
C46 C45 C52 O36 -22.4(7) . . . . ?
C44 C45 C52 O36 161.8(4) . . . . ?
C2 C3 N1 C4 175.9(4) . . . . ?
C2 C3 N1 Fe1 -13.0(6) . . . . ?
C5 C4 N1 C3 12.1(7) . . . . ?
C13 C4 N1 C3 -170.8(4) . . . . ?
C5 C4 N1 Fe1 -160.0(4) . . . . ?
C13 C4 N1 Fe1 17.1(5) . . . . ?
C15 C14 N2 C13 180.0(4) . . . . ?
C15 C14 N2 Fe1 -9.0(7) . . . . ?
C12 C13 N2 C14 -31.5(6) . . . . ?
C4 C13 N2 C14 148.5(4) . . . . ?
C12 C13 N2 Fe1 156.2(4) . . . . ?
C4 C13 N2 Fe1 -23.8(5) . . . . ?
C32 C33 N31 C34 175.2(4) . . . . ?
C32 C33 N31 Fe2 -13.0(7) . . . . ?
C35 C34 N31 C33 9.7(7) . . . . ?
C43 C34 N31 C33 -172.0(4) . . . . ?
C35 C34 N31 Fe2 -162.9(4) . . . . ?
C43 C34 N31 Fe2 15.4(5) . . . . ?
C45 C44 N32 C43 178.3(5) . . . . ?
C45 C44 N32 Fe2 -1.1(7) . . . . ?
C42 C43 N32 C44 -16.5(7) . . . . ?
C34 C43 N32 C44 163.3(4) . . . . ?
C42 C43 N32 Fe2 162.9(4) . . . . ?
C34 C43 N32 Fe2 -17.2(5) . . . . ?
C2 C1 O1 Fe1 18.1(7) . . . . ?
C17 C1 O1 Fe1 -160.1(3) . . . . ?
C15 C16 O2 Fe1 -1.8(7) . . . . ?
C21 C16 O2 Fe1 177.6(3) . . . . ?
O3 C18 O4 C19 -3.7(7) . . . . ?
C2 C18 O4 C19 177.2(4) . . . . ?
C20 C19 O4 C18 167.3(4) . . . . ?
O5 C22 O6 C23 -1.3(7) . . . . ?
C15 C22 O6 C23 178.5(4) . . . . ?
C24 C23 O6 C22 163.7(4) . . . . ?
O1 Fe1 O7 Fe2 -47.1(3) . . . . ?
O2 Fe1 O7 Fe2 -145.3(3) . . . . ?
N2 Fe1 O7 Fe2 124.0(3) . . . . ?
N1 Fe1 O7 Fe2 42.3(3) . . . . ?
O32 Fe2 O7 Fe1 67.3(3) . . . . ?
O31 Fe2 O7 Fe1 165.0(3) . . . . ?
N32 Fe2 O7 Fe1 -24.0(4) . . . . ?
N31 Fe2 O7 Fe1 -105.9(3) . . . . ?
C32 C31 O31 Fe2 15.7(7) . . . . ?
C47 C31 O31 Fe2 -165.1(3) . . . . ?
C45 C46 O32 Fe2 -12.8(7) . . . . ?
C51 C46 O32 Fe2 170.4(3) . . . . ?
O33 C48 O34 C49 -3.3(8) . . . . ?
C32 C48 O34 C49 179.9(5) . . . . ?
C50 C49 O34 C48 -173.2(5) . . . . ?
O35 C52 O36 C53 -0.4(7) . . . . ?
C45 C52 O36 C53 179.3(4) . . . . ?
C54 C53 O36 C52 -168.8(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
C23 H23A O3 0.99 2.44 3.170(6) 130.3 1_545
C23 H23A O3 0.99 2.44 3.170(6) 130.3 1_545
C20 H20A O5 0.98 2.43 3.306(7) 148.4 2_766

_refine_diff_density_max         0.408
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.063


####################################################################### 
# 
# 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_cl017
_database_code_depnum_ccdc_archive 'CCDC 1040376'
_audit_update_record             
;
2015-08-07 deposited with the CCDC.
2015-09-22 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_cl017               
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: Poorly diffracting crystal
;
_vrf_PLAT019_cl017               
;
PROBLEM: _diffrn_measured_fraction_theta_full/_max < 1.0      0.929 Why ? 
RESPONSE: Poorly diffracting crystal
;
_vrf_PLAT020_cl017               
;
PROBLEM: The value of Rint is greater than 0.12 .........      0.182       
RESPONSE: Poorly diffracting crystal
;
_audit_creation_date             2014-03-06
_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            '[FeL20a(phpy)2]'
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H42 Fe N4 O6'
_chemical_formula_sum            'C46 H42 Fe N4 O6'
_chemical_formula_weight         802.68

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                   11.5899(7)
_cell_length_b                   11.9233(7)
_cell_length_c                   14.3604(9)
_cell_angle_alpha                77.012(5)
_cell_angle_beta                 88.090(5)
_cell_angle_gamma                84.122(5)
_cell_volume                     1923.4(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    6444
_cell_measurement_theta_min      1.5
_cell_measurement_theta_max      24.6

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_F_000             840
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    0.449
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'image-plate area detector'
_diffrn_measurement_device_type  STOE-IPDSII
_diffrn_measurement_method       Omega-Scan
_diffrn_reflns_number            22912
_diffrn_reflns_av_unetI/netI     0.1356
_diffrn_reflns_av_R_equivalents  0.1815
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.455
_diffrn_reflns_theta_max         24.584
_diffrn_reflns_theta_full        25.240
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.925
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.925
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.925
_reflns_number_total             6444
_reflns_number_gt                3802
_reflns_threshold_expression     'I > 2σ(I)'


_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       X-AREA-STOE
_computing_cell_refinement       X-AREA-STOE
_computing_data_reduction        X-AREA-STOE
_computing_structure_solution    SIR97
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ORTEP-III
_computing_publication_material  PLATON

_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     
'w=1/[σ²(Fo²)+(0.0792P)²] 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         6444
_refine_ls_number_parameters     514
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1224
_refine_ls_R_factor_gt           0.0732
_refine_ls_wR_factor_ref         0.1785
_refine_ls_wR_factor_gt          0.1575
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_restrained_S_all      0.941
_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
C1 C 0.7864(4) 0.5175(4) 0.0715(3) 0.0464(11) Uani 1 1 d . . . . .
C2 C 0.8601(4) 0.5731(4) 0.1202(3) 0.0474(12) Uani 1 1 d . . . . .
C3 C 0.8522(4) 0.5681(4) 0.2194(3) 0.0455(11) Uani 1 1 d . . . . .
H3 H 0.9071 0.6061 0.2455 0.055 Uiso 1 1 calc R U . . .
C4 C 0.7731(4) 0.5235(4) 0.3768(3) 0.0463(12) Uani 1 1 d . . . . .
C5 C 0.8463(5) 0.5751(4) 0.4212(3) 0.0485(12) Uani 1 1 d . . . . .
H5 H 0.9062 0.6142 0.3850 0.058 Uiso 1 1 calc R U . . .
C6 C 0.8364(5) 0.5729(4) 0.5199(3) 0.0492(12) Uani 1 1 d . . . . .
C7 C 0.9149(5) 0.6217(4) 0.5688(4) 0.0542(13) Uani 1 1 d . . . . .
H7 H 0.9759 0.6605 0.5341 0.065 Uiso 1 1 calc R U . . .
C8 C 0.9048(5) 0.6144(4) 0.6646(4) 0.0559(13) Uani 1 1 d . . . . .
H8 H 0.9587 0.6475 0.6962 0.067 Uiso 1 1 calc R U . . .
C9 C 0.8156(5) 0.5583(4) 0.7162(4) 0.0577(14) Uani 1 1 d . . . . .
H9 H 0.8099 0.5524 0.7832 0.069 Uiso 1 1 calc R U . . .
C10 C 0.7361(5) 0.5118(4) 0.6722(4) 0.0542(13) Uani 1 1 d . . . . .
H10 H 0.6748 0.4757 0.7087 0.065 Uiso 1 1 calc R U . . .
C11 C 0.7437(4) 0.5166(4) 0.5730(3) 0.0469(12) Uani 1 1 d . . . . .
C12 C 0.6655(4) 0.4675(4) 0.5249(3) 0.0469(12) Uani 1 1 d . . . . .
H12 H 0.6005 0.4353 0.5587 0.056 Uiso 1 1 calc R U . . .
C13 C 0.6808(4) 0.4650(4) 0.4299(3) 0.0454(11) Uani 1 1 d . . . . .
C14 C 0.5400(4) 0.3375(4) 0.4180(4) 0.0486(12) Uani 1 1 d . . . . .
H14 H 0.5294 0.3293 0.4850 0.058 Uiso 1 1 calc R U . . .
C15 C 0.4730(4) 0.2728(4) 0.3738(3) 0.0465(12) Uani 1 1 d . . . . .
C16 C 0.4774(5) 0.2774(4) 0.2740(4) 0.0509(12) Uani 1 1 d . . . . .
C17 C 0.7874(5) 0.5352(4) -0.0358(3) 0.0536(13) Uani 1 1 d . . . . .
H17A H 0.8590 0.4962 -0.0566 0.080 Uiso 1 1 calc R U . . .
H17B H 0.7835 0.6181 -0.0649 0.080 Uiso 1 1 calc R U . . .
H17C H 0.7203 0.5028 -0.0557 0.080 Uiso 1 1 calc R U . . .
C18 C 0.9480(5) 0.6419(4) 0.0649(4) 0.0505(12) Uani 1 1 d . . . . .
C19 C 1.1110(5) 0.7455(4) 0.0745(4) 0.0571(13) Uani 1 1 d . . . . .
H19A H 1.1414 0.7152 0.0188 0.069 Uiso 1 1 calc R U . . .
H19B H 1.1763 0.7414 0.1183 0.069 Uiso 1 1 calc R U . . .
C20 C 1.0615(5) 0.8696(4) 0.0413(4) 0.0602(14) Uani 1 1 d . . . . .
H20A H 0.9974 0.8737 -0.0025 0.090 Uiso 1 1 calc R U . . .
H20B H 1.1221 0.9157 0.0082 0.090 Uiso 1 1 calc R U . . .
H20C H 1.0328 0.9000 0.0966 0.090 Uiso 1 1 calc R U . . .
C21 C 0.3995(5) 0.2155(4) 0.2255(4) 0.0571(13) Uani 1 1 d . . . . .
H21A H 0.4057 0.2432 0.1561 0.086 Uiso 1 1 calc R U . . .
H21B H 0.3191 0.2306 0.2461 0.086 Uiso 1 1 calc R U . . .
H21C H 0.4228 0.1321 0.2427 0.086 Uiso 1 1 calc R U . . .
C22 C 0.3943(5) 0.1983(4) 0.4347(4) 0.0546(13) Uani 1 1 d . . . . .
C23 C 0.3194(5) 0.1377(5) 0.5928(4) 0.0630(15) Uani 1 1 d . . . . .
H23A H 0.2472 0.1317 0.5601 0.076 Uiso 1 1 calc R U . . .
H23B H 0.2980 0.1727 0.6481 0.076 Uiso 1 1 calc R U . . .
C24 C 0.3813(6) 0.0184(5) 0.6276(4) 0.0750(17) Uani 1 1 d . . . . .
H24A H 0.4041 -0.0154 0.5727 0.112 Uiso 1 1 calc R U . . .
H24B H 0.3294 -0.0307 0.6697 0.112 Uiso 1 1 calc R U . . .
H24C H 0.4507 0.0240 0.6629 0.112 Uiso 1 1 calc R U . . .
C25 C 0.4993(5) 0.5818(4) 0.1183(3) 0.0517(12) Uani 1 1 d . . . . .
H25 H 0.5004 0.5167 0.0903 0.062 Uiso 1 1 calc R U . . .
C26 C 0.4405(5) 0.6841(4) 0.0723(4) 0.0537(13) Uani 1 1 d . . . . .
H26 H 0.4071 0.6889 0.0118 0.064 Uiso 1 1 calc R U . . .
C27 C 0.4287(4) 0.7807(4) 0.1123(4) 0.0512(12) Uani 1 1 d . . . . .
C28 C 0.4811(5) 0.7655(4) 0.2016(3) 0.0514(12) Uani 1 1 d . . . . .
H28 H 0.4752 0.8273 0.2338 0.062 Uiso 1 1 calc R U . . .
C29 C 0.5413(4) 0.6611(4) 0.2429(3) 0.0502(12) Uani 1 1 d . . . . .
H29 H 0.5745 0.6531 0.3039 0.060 Uiso 1 1 calc R U . . .
C30 C 0.3743(4) 0.8943(4) 0.0615(4) 0.0516(12) Uani 1 1 d . . . . .
C31 C 0.3789(5) 0.9252(4) -0.0382(4) 0.0557(13) Uani 1 1 d . . . . .
H31 H 0.4160 0.8724 -0.0731 0.067 Uiso 1 1 calc R U . . .
C32 C 0.3289(5) 1.0338(5) -0.0871(4) 0.0629(15) Uani 1 1 d . . . . .
H32 H 0.3331 1.0545 -0.1549 0.075 Uiso 1 1 calc R U . . .
C33 C 0.2741(5) 1.1107(5) -0.0377(5) 0.0673(16) Uani 1 1 d . . . . .
H33 H 0.2404 1.1841 -0.0712 0.081 Uiso 1 1 calc R U . . .
C34 C 0.2681(5) 1.0801(4) 0.0618(4) 0.0619(14) Uani 1 1 d . . . . .
H34 H 0.2295 1.1328 0.0960 0.074 Uiso 1 1 calc R U . . .
C35 C 0.3181(5) 0.9732(4) 0.1114(4) 0.0568(13) Uani 1 1 d . . . . .
H35 H 0.3142 0.9536 0.1792 0.068 Uiso 1 1 calc R U . . .
C36 C 0.7935(5) 0.2170(4) 0.2117(3) 0.0520(13) Uani 1 1 d . . . . .
H36 H 0.7522 0.2386 0.1533 0.062 Uiso 1 1 calc R U . . .
C37 C 0.8741(5) 0.1201(4) 0.2255(4) 0.0554(13) Uani 1 1 d . . . . .
H37 H 0.8865 0.0779 0.1767 0.067 Uiso 1 1 calc R U . . .
C38 C 0.9365(4) 0.0844(4) 0.3094(3) 0.0479(12) Uani 1 1 d . . . . .
C39 C 0.9107(5) 0.1494(4) 0.3788(4) 0.0538(13) Uani 1 1 d . . . . .
H39 H 0.9491 0.1281 0.4385 0.065 Uiso 1 1 calc R U . . .
C40 C 0.8295(4) 0.2444(4) 0.3602(4) 0.0508(12) Uani 1 1 d . . . . .
H40 H 0.8136 0.2863 0.4089 0.061 Uiso 1 1 calc R U . . .
C41 C 1.0279(5) -0.0140(4) 0.3261(3) 0.0499(12) Uani 1 1 d . . . . .
C42 C 1.0105(5) -0.1177(4) 0.3019(4) 0.0557(13) Uani 1 1 d . . . . .
H42 H 0.9393 -0.1264 0.2745 0.067 Uiso 1 1 calc R U . . .
C43 C 1.0974(5) -0.2075(5) 0.3179(4) 0.0630(15) Uani 1 1 d . . . . .
H43 H 1.0844 -0.2787 0.3026 0.076 Uiso 1 1 calc R U . . .
C44 C 1.2026(5) -0.1972(4) 0.3556(4) 0.0602(14) Uani 1 1 d . . . . .
H44 H 1.2617 -0.2599 0.3653 0.072 Uiso 1 1 calc R U . . .
C45 C 1.2210(5) -0.0932(4) 0.3791(4) 0.0597(14) Uani 1 1 d . . . . .
H45 H 1.2931 -0.0844 0.4048 0.072 Uiso 1 1 calc R U . . .
C46 C 1.1341(5) -0.0035(4) 0.3649(4) 0.0542(13) Uani 1 1 d . . . . .
H46 H 1.1467 0.0668 0.3817 0.065 Uiso 1 1 calc R U . . .
N1 N 0.7764(4) 0.5160(3) 0.2785(3) 0.0463(10) Uani 1 1 d . . . . .
N2 N 0.6148(3) 0.4073(3) 0.3768(3) 0.0439(9) Uani 1 1 d . . . . .
N3 N 0.5554(4) 0.5694(3) 0.2011(3) 0.0473(10) Uani 1 1 d . . . . .
N4 N 0.7711(3) 0.2816(3) 0.2773(3) 0.0461(10) Uani 1 1 d . . . . .
O1 O 0.7139(3) 0.4501(3) 0.1137(2) 0.0475(8) Uani 1 1 d . . . . .
O2 O 0.5472(3) 0.3352(3) 0.2161(2) 0.0493(8) Uani 1 1 d . . . . .
O3 O 0.9588(3) 0.6683(3) -0.0213(2) 0.0637(10) Uani 1 1 d . . . . .
O4 O 1.0236(3) 0.6753(3) 0.1231(2) 0.0562(9) Uani 1 1 d . . . . .
O5 O 0.3338(4) 0.1326(3) 0.4117(3) 0.0714(11) Uani 1 1 d . . . . .
O6 O 0.3927(3) 0.2110(3) 0.5275(3) 0.0608(10) Uani 1 1 d . . . . .
Fe1 Fe 0.66287(7) 0.42692(6) 0.24634(5) 0.0460(2) Uani 1 1 d . . . . .


_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
C1 O1 1.268(6) . ?
C1 C2 1.423(7) . ?
C1 C17 1.507(7) . ?
C2 C3 1.413(7) . ?
C2 C18 1.471(7) . ?
C3 N1 1.305(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.352(7) . ?
C4 N1 1.433(6) . ?
C4 C13 1.440(7) . ?
C5 C6 1.413(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.411(7) . ?
C6 C11 1.432(7) . ?
C7 C8 1.361(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.391(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.361(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.414(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.404(7) . ?
C12 C13 1.375(6) . ?
C12 H12 0.9500 . ?
C13 N2 1.423(6) . ?
C14 N2 1.299(6) . ?
C14 C15 1.406(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.422(7) . ?
C15 C22 1.466(7) . ?
C16 O2 1.277(6) . ?
C16 C21 1.502(7) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 O3 1.213(6) . ?
C18 O4 1.376(6) . ?
C19 O4 1.442(6) . ?
C19 C20 1.507(7) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 O5 1.207(6) . ?
C22 O6 1.373(6) . ?
C23 O6 1.447(6) . ?
C23 C24 1.511(8) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 N3 1.346(6) . ?
C25 C26 1.372(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.392(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.405(7) . ?
C27 C30 1.475(7) . ?
C28 C29 1.380(7) . ?
C28 H28 0.9500 . ?
C29 N3 1.355(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.398(7) . ?
C30 C35 1.402(7) . ?
C31 C32 1.404(7) . ?
C31 H31 0.9500 . ?
C32 C33 1.374(8) . ?
C32 H32 0.9500 . ?
C33 C34 1.394(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.392(7) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 N4 1.349(6) . ?
C36 C37 1.391(7) . ?
C36 H36 0.9500 . ?
C37 C38 1.386(7) . ?
C37 H37 0.9500 . ?
C38 C39 1.402(7) . ?
C38 C41 1.482(7) . ?
C39 C40 1.379(7) . ?
C39 H39 0.9500 . ?
C40 N4 1.351(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.393(7) . ?
C41 C46 1.396(7) . ?
C42 C43 1.378(7) . ?
C42 H42 0.9500 . ?
C43 C44 1.378(8) . ?
C43 H43 0.9500 . ?
C44 C45 1.394(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.377(7) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
N1 Fe1 1.903(4) . ?
N2 Fe1 1.906(4) . ?
N3 Fe1 1.996(4) . ?
N4 Fe1 2.004(4) . ?
O1 Fe1 1.943(3) . ?
O2 Fe1 1.933(3) . ?

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
O1 C1 C2 123.4(4) . . ?
O1 C1 C17 114.2(4) . . ?
C2 C1 C17 122.4(4) . . ?
C3 C2 C1 123.5(4) . . ?
C3 C2 C18 117.6(4) . . ?
C1 C2 C18 118.9(4) . . ?
N1 C3 C2 126.0(5) . . ?
N1 C3 H3 117.0 . . ?
C2 C3 H3 117.0 . . ?
C5 C4 N1 127.4(4) . . ?
C5 C4 C13 120.0(4) . . ?
N1 C4 C13 112.6(4) . . ?
C4 C5 C6 122.0(5) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C7 C6 C5 123.0(5) . . ?
C7 C6 C11 118.7(4) . . ?
C5 C6 C11 118.3(5) . . ?
C8 C7 C6 121.3(5) . . ?
C8 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
C7 C8 C9 119.9(5) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C10 C9 C8 121.1(5) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C9 C10 C11 120.9(5) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C12 C11 C10 123.0(5) . . ?
C12 C11 C6 118.9(4) . . ?
C10 C11 C6 118.1(5) . . ?
C13 C12 C11 121.6(5) . . ?
C13 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
C12 C13 N2 126.4(4) . . ?
C12 C13 C4 118.9(4) . . ?
N2 C13 C4 114.6(4) . . ?
N2 C14 C15 126.8(5) . . ?
N2 C14 H14 116.6 . . ?
C15 C14 H14 116.6 . . ?
C14 C15 C16 123.2(4) . . ?
C14 C15 C22 117.5(4) . . ?
C16 C15 C22 119.3(5) . . ?
O2 C16 C15 123.7(5) . . ?
O2 C16 C21 113.0(4) . . ?
C15 C16 C21 123.3(5) . . ?
C1 C17 H17A 109.5 . . ?
C1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O3 C18 O4 120.7(4) . . ?
O3 C18 C2 127.3(5) . . ?
O4 C18 C2 112.0(4) . . ?
O4 C19 C20 110.7(4) . . ?
O4 C19 H19A 109.5 . . ?
C20 C19 H19A 109.5 . . ?
O4 C19 H19B 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 108.1 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O5 C22 O6 120.1(5) . . ?
O5 C22 C15 127.8(5) . . ?
O6 C22 C15 112.1(5) . . ?
O6 C23 C24 110.7(4) . . ?
O6 C23 H23A 109.5 . . ?
C24 C23 H23A 109.5 . . ?
O6 C23 H23B 109.5 . . ?
C24 C23 H23B 109.5 . . ?
H23A C23 H23B 108.1 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N3 C25 C26 123.2(5) . . ?
N3 C25 H25 118.4 . . ?
C26 C25 H25 118.4 . . ?
C25 C26 C27 121.4(5) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 H26 119.3 . . ?
C26 C27 C28 115.3(4) . . ?
C26 C27 C30 122.8(5) . . ?
C28 C27 C30 121.7(4) . . ?
C29 C28 C27 120.3(5) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
N3 C29 C28 123.5(5) . . ?
N3 C29 H29 118.2 . . ?
C28 C29 H29 118.2 . . ?
C31 C30 C35 118.8(5) . . ?
C31 C30 C27 119.8(4) . . ?
C35 C30 C27 121.4(5) . . ?
C30 C31 C32 120.2(5) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C33 C32 C31 120.6(5) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C32 C33 C34 119.6(5) . . ?
C32 C33 H33 120.2 . . ?
C34 C33 H33 120.2 . . ?
C35 C34 C33 120.6(5) . . ?
C35 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C34 C35 C30 120.2(5) . . ?
C34 C35 H35 119.9 . . ?
C30 C35 H35 119.9 . . ?
N4 C36 C37 123.1(5) . . ?
N4 C36 H36 118.4 . . ?
C37 C36 H36 118.4 . . ?
C38 C37 C36 120.9(5) . . ?
C38 C37 H37 119.5 . . ?
C36 C37 H37 119.5 . . ?
C37 C38 C39 116.0(5) . . ?
C37 C38 C41 123.4(4) . . ?
C39 C38 C41 120.5(4) . . ?
C40 C39 C38 119.8(5) . . ?
C40 C39 H39 120.1 . . ?
C38 C39 H39 120.1 . . ?
N4 C40 C39 124.3(4) . . ?
N4 C40 H40 117.8 . . ?
C39 C40 H40 117.8 . . ?
C42 C41 C46 118.9(5) . . ?
C42 C41 C38 120.7(5) . . ?
C46 C41 C38 120.4(4) . . ?
C43 C42 C41 119.4(5) . . ?
C43 C42 H42 120.3 . . ?
C41 C42 H42 120.3 . . ?
C44 C43 C42 121.9(5) . . ?
C44 C43 H43 119.1 . . ?
C42 C43 H43 119.1 . . ?
C43 C44 C45 119.0(5) . . ?
C43 C44 H44 120.5 . . ?
C45 C44 H44 120.5 . . ?
C46 C45 C44 119.6(5) . . ?
C46 C45 H45 120.2 . . ?
C44 C45 H45 120.2 . . ?
C45 C46 C41 121.3(5) . . ?
C45 C46 H46 119.4 . . ?
C41 C46 H46 119.4 . . ?
C3 N1 C4 120.5(4) . . ?
C3 N1 Fe1 125.5(3) . . ?
C4 N1 Fe1 114.0(3) . . ?
C14 N2 C13 121.6(4) . . ?
C14 N2 Fe1 124.6(3) . . ?
C13 N2 Fe1 113.2(3) . . ?
C25 N3 C29 116.0(4) . . ?
C25 N3 Fe1 118.7(3) . . ?
C29 N3 Fe1 125.0(3) . . ?
C36 N4 C40 115.7(4) . . ?
C36 N4 Fe1 120.0(3) . . ?
C40 N4 Fe1 124.2(3) . . ?
C1 O1 Fe1 127.5(3) . . ?
C16 O2 Fe1 127.4(3) . . ?
C18 O4 C19 115.6(4) . . ?
C22 O6 C23 115.4(4) . . ?
N1 Fe1 N2 85.44(16) . . ?
N1 Fe1 O2 178.95(15) . . ?
N2 Fe1 O2 93.57(15) . . ?
N1 Fe1 O1 93.20(15) . . ?
N2 Fe1 O1 178.59(16) . . ?
O2 Fe1 O1 87.79(14) . . ?
N1 Fe1 N3 91.02(16) . . ?
N2 Fe1 N3 94.59(16) . . ?
O2 Fe1 N3 89.41(15) . . ?
O1 Fe1 N3 85.02(15) . . ?
N1 Fe1 N4 91.73(16) . . ?
N2 Fe1 N4 91.11(16) . . ?
O2 Fe1 N4 87.94(15) . . ?
O1 Fe1 N4 89.33(14) . . ?
N3 Fe1 N4 173.85(16) . . ?

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 C3 -6.5(7) . . . . ?
C17 C1 C2 C3 172.9(4) . . . . ?
O1 C1 C2 C18 174.9(4) . . . . ?
C17 C1 C2 C18 -5.8(7) . . . . ?
C1 C2 C3 N1 -2.0(8) . . . . ?
C18 C2 C3 N1 176.7(5) . . . . ?
N1 C4 C5 C6 -177.6(4) . . . . ?
C13 C4 C5 C6 0.8(7) . . . . ?
C4 C5 C6 C7 177.1(5) . . . . ?
C4 C5 C6 C11 -1.7(7) . . . . ?
C5 C6 C7 C8 -177.7(5) . . . . ?
C11 C6 C7 C8 1.1(7) . . . . ?
C6 C7 C8 C9 -0.3(8) . . . . ?
C7 C8 C9 C10 -1.1(8) . . . . ?
C8 C9 C10 C11 1.6(8) . . . . ?
C9 C10 C11 C12 178.5(5) . . . . ?
C9 C10 C11 C6 -0.7(7) . . . . ?
C7 C6 C11 C12 -179.8(4) . . . . ?
C5 C6 C11 C12 -1.0(7) . . . . ?
C7 C6 C11 C10 -0.6(7) . . . . ?
C5 C6 C11 C10 178.3(4) . . . . ?
C10 C11 C12 C13 -174.4(4) . . . . ?
C6 C11 C12 C13 4.7(7) . . . . ?
C11 C12 C13 N2 172.9(4) . . . . ?
C11 C12 C13 C4 -5.7(7) . . . . ?
C5 C4 C13 C12 2.9(7) . . . . ?
N1 C4 C13 C12 -178.5(4) . . . . ?
C5 C4 C13 N2 -175.8(4) . . . . ?
N1 C4 C13 N2 2.8(6) . . . . ?
N2 C14 C15 C16 -1.2(8) . . . . ?
N2 C14 C15 C22 179.4(5) . . . . ?
C14 C15 C16 O2 4.3(8) . . . . ?
C22 C15 C16 O2 -176.4(4) . . . . ?
C14 C15 C16 C21 -175.2(5) . . . . ?
C22 C15 C16 C21 4.2(7) . . . . ?
C3 C2 C18 O3 -170.2(5) . . . . ?
C1 C2 C18 O3 8.5(8) . . . . ?
C3 C2 C18 O4 10.5(6) . . . . ?
C1 C2 C18 O4 -170.7(4) . . . . ?
C14 C15 C22 O5 -176.5(5) . . . . ?
C16 C15 C22 O5 4.2(8) . . . . ?
C14 C15 C22 O6 4.7(6) . . . . ?
C16 C15 C22 O6 -174.7(4) . . . . ?
N3 C25 C26 C27 -4.4(8) . . . . ?
C25 C26 C27 C28 0.2(8) . . . . ?
C25 C26 C27 C30 175.0(5) . . . . ?
C26 C27 C28 C29 1.3(7) . . . . ?
C30 C27 C28 C29 -173.6(4) . . . . ?
C27 C28 C29 N3 1.1(8) . . . . ?
C26 C27 C30 C31 -28.6(8) . . . . ?
C28 C27 C30 C31 145.9(5) . . . . ?
C26 C27 C30 C35 151.8(5) . . . . ?
C28 C27 C30 C35 -33.7(7) . . . . ?
C35 C30 C31 C32 0.6(8) . . . . ?
C27 C30 C31 C32 -179.0(5) . . . . ?
C30 C31 C32 C33 -0.6(8) . . . . ?
C31 C32 C33 C34 0.0(9) . . . . ?
C32 C33 C34 C35 0.6(9) . . . . ?
C33 C34 C35 C30 -0.6(8) . . . . ?
C31 C30 C35 C34 0.0(8) . . . . ?
C27 C30 C35 C34 179.6(5) . . . . ?
N4 C36 C37 C38 0.2(8) . . . . ?
C36 C37 C38 C39 1.7(7) . . . . ?
C36 C37 C38 C41 -176.6(5) . . . . ?
C37 C38 C39 C40 -1.6(7) . . . . ?
C41 C38 C39 C40 176.7(5) . . . . ?
C38 C39 C40 N4 -0.4(8) . . . . ?
C37 C38 C41 C42 -44.8(7) . . . . ?
C39 C38 C41 C42 137.0(5) . . . . ?
C37 C38 C41 C46 134.0(5) . . . . ?
C39 C38 C41 C46 -44.2(7) . . . . ?
C46 C41 C42 C43 0.9(7) . . . . ?
C38 C41 C42 C43 179.7(5) . . . . ?
C41 C42 C43 C44 -1.4(8) . . . . ?
C42 C43 C44 C45 0.8(8) . . . . ?
C43 C44 C45 C46 0.3(8) . . . . ?
C44 C45 C46 C41 -0.8(8) . . . . ?
C42 C41 C46 C45 0.1(7) . . . . ?
C38 C41 C46 C45 -178.6(5) . . . . ?
C2 C3 N1 C4 -176.1(4) . . . . ?
C2 C3 N1 Fe1 3.6(7) . . . . ?
C5 C4 N1 C3 -4.1(7) . . . . ?
C13 C4 N1 C3 177.4(4) . . . . ?
C5 C4 N1 Fe1 176.2(4) . . . . ?
C13 C4 N1 Fe1 -2.3(5) . . . . ?
C15 C14 N2 C13 -177.6(4) . . . . ?
C15 C14 N2 Fe1 -6.6(7) . . . . ?
C12 C13 N2 C14 -8.7(7) . . . . ?
C4 C13 N2 C14 170.0(4) . . . . ?
C12 C13 N2 Fe1 179.3(4) . . . . ?
C4 C13 N2 Fe1 -2.1(5) . . . . ?
C26 C25 N3 C29 6.6(7) . . . . ?
C26 C25 N3 Fe1 -167.9(4) . . . . ?
C28 C29 N3 C25 -5.0(7) . . . . ?
C28 C29 N3 Fe1 169.1(4) . . . . ?
C37 C36 N4 C40 -2.2(7) . . . . ?
C37 C36 N4 Fe1 175.0(4) . . . . ?
C39 C40 N4 C36 2.3(7) . . . . ?
C39 C40 N4 Fe1 -174.7(4) . . . . ?
C2 C1 O1 Fe1 12.4(7) . . . . ?
C17 C1 O1 Fe1 -167.0(3) . . . . ?
C15 C16 O2 Fe1 0.8(7) . . . . ?
C21 C16 O2 Fe1 -179.6(3) . . . . ?
O3 C18 O4 C19 2.1(7) . . . . ?
C2 C18 O4 C19 -178.6(4) . . . . ?
C20 C19 O4 C18 79.7(5) . . . . ?
O5 C22 O6 C23 2.8(7) . . . . ?
C15 C22 O6 C23 -178.3(4) . . . . ?
C24 C23 O6 C22 82.1(6) . . . . ?

_refine_diff_density_max         0.780
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.098

####################################################################### 
# 
# 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_cl038
_database_code_depnum_ccdc_archive 'CCDC 1040377'
_audit_update_record             
;
2015-08-07 deposited with the CCDC.
2015-09-22 downloaded from the CCDC.
;
_audit_creation_date             2014-11-10
_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            (μ-O)[FeL20i]
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H40 Fe2 N4 O13'
_chemical_formula_sum            'C44 H40 Fe2 N4 O13'
_chemical_formula_weight         944.50

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                   9.027(1)
_cell_length_b                   12.475(1)
_cell_length_c                   17.885(2)
_cell_angle_alpha                89.132(10)
_cell_angle_beta                 85.598(10)
_cell_angle_gamma                85.422(10)
_cell_volume                     2001.6(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    20041
_cell_measurement_theta_min      1.6
_cell_measurement_theta_max      28.1

_exptl_crystal_description       block
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_F_000             976
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.309
_exptl_crystal_size_min          0.292
_exptl_absorpt_coefficient_mu    0.801
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.7412
_exptl_absorpt_correction_T_max  0.9076
_exptl_absorpt_process_details   X-AREA-STOE

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  STOE-STADIVARI
_diffrn_measurement_method       omega-scan
_diffrn_detector_area_resol_mean 9
_diffrn_reflns_number            25770
_diffrn_reflns_av_unetI/netI     0.1058
_diffrn_reflns_av_R_equivalents  0.1198
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.638
_diffrn_reflns_theta_max         28.064
_diffrn_reflns_theta_full        25.240
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.919
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.919
_diffrn_reflns_point_group_measured_fraction_full 0.981
_reflns_number_total             8940
_reflns_number_gt                4866
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000

_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       X-AREA-STOE
_computing_cell_refinement       X-AREA-STOE
_computing_data_reduction        X-AREA-STOE
_computing_structure_solution    SIR97
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ORTEP-III
_computing_publication_material  PLATON

_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. 

Suggested weight values were equal to 0. Therefore a third weight value was
manually optimized for a good GooF.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1645P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8940
_refine_ls_number_parameters     568
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1222
_refine_ls_R_factor_gt           0.0861
_refine_ls_wR_factor_ref         0.2431
_refine_ls_wR_factor_gt          0.2175
_refine_ls_goodness_of_fit_ref   0.864
_refine_ls_restrained_S_all      0.864
_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
C1 C 0.4990(7) 0.2739(4) 0.8572(3) 0.0304(12) Uani 1 1 d . . . . .
C2 C 0.5843(7) 0.2704(5) 0.9208(3) 0.0330(12) Uani 1 1 d . . . . .
C3 C 0.6402(7) 0.3635(4) 0.9500(3) 0.0301(12) Uani 1 1 d . . . . .
H3 H 0.6850 0.3553 0.9963 0.036 Uiso 1 1 calc R U . . .
C4 C 0.6993(7) 0.5447(5) 0.9535(3) 0.0307(12) Uani 1 1 d . . . . .
C5 C 0.7814(7) 0.5370(5) 1.0160(3) 0.0339(13) Uani 1 1 d . . . . .
H5 H 0.7936 0.4702 1.0419 0.041 Uiso 1 1 calc R U . . .
C6 C 0.8469(7) 0.6271(5) 1.0416(3) 0.0342(13) Uani 1 1 d . . . . .
C7 C 0.9374(8) 0.6191(5) 1.1038(4) 0.0401(15) Uani 1 1 d . . . . .
H7 H 0.9497 0.5532 1.1308 0.048 Uiso 1 1 calc R U . . .
C8 C 1.0068(7) 0.7074(5) 1.1244(4) 0.0387(14) Uani 1 1 d . . . . .
H8 H 1.0673 0.7018 1.1657 0.046 Uiso 1 1 calc R U . . .
C9 C 0.9895(7) 0.8045(5) 1.0856(4) 0.0381(14) Uani 1 1 d . . . . .
H9 H 1.0393 0.8642 1.1002 0.046 Uiso 1 1 calc R U . . .
C10 C 0.9012(7) 0.8148(5) 1.0266(3) 0.0366(14) Uani 1 1 d . . . . .
H10 H 0.8905 0.8816 1.0006 0.044 Uiso 1 1 calc R U . . .
C11 C 0.8259(7) 0.7271(5) 1.0042(3) 0.0333(13) Uani 1 1 d . . . . .
C12 C 0.7390(7) 0.7340(5) 0.9410(3) 0.0309(12) Uani 1 1 d . . . . .
H12 H 0.7238 0.8008 0.9154 0.037 Uiso 1 1 calc R U . . .
C13 C 0.6770(6) 0.6457(4) 0.9165(3) 0.0287(12) Uani 1 1 d . . . . .
C14 C 0.5475(7) 0.7330(5) 0.8193(3) 0.0313(12) Uani 1 1 d . . . . .
H14 H 0.5786 0.7974 0.8386 0.038 Uiso 1 1 calc R U . . .
C15 C 0.4576(7) 0.7445(5) 0.7566(3) 0.0311(12) Uani 1 1 d . . . . .
C16 C 0.3958(7) 0.6554(5) 0.7265(3) 0.0321(12) Uani 1 1 d . . . . .
C17 C 0.4222(8) 0.1806(5) 0.8314(4) 0.0401(15) Uani 1 1 d . . . . .
H17A H 0.3458 0.2065 0.7980 0.060 Uiso 1 1 calc R U . . .
H17B H 0.3754 0.1442 0.8749 0.060 Uiso 1 1 calc R U . . .
H17C H 0.4954 0.1300 0.8044 0.060 Uiso 1 1 calc R U . . .
C18 C 0.6161(7) 0.1662(5) 0.9594(3) 0.0341(13) Uani 1 1 d . . . . .
C19 C 0.6930(9) 0.0799(5) 1.0692(4) 0.0443(17) Uani 1 1 d . . . . .
H19A H 0.6194 0.0277 1.0631 0.067 Uiso 1 1 calc R U . . .
H19B H 0.6980 0.0940 1.1226 0.067 Uiso 1 1 calc R U . . .
H19C H 0.7910 0.0509 1.0478 0.067 Uiso 1 1 calc R U . . .
C20 C 0.2956(7) 0.6647(5) 0.6623(3) 0.0348(13) Uani 1 1 d . . . . .
H20A H 0.2714 0.5928 0.6484 0.052 Uiso 1 1 calc R U . . .
H20B H 0.3469 0.6991 0.6192 0.052 Uiso 1 1 calc R U . . .
H20C H 0.2035 0.7083 0.6779 0.052 Uiso 1 1 calc R U . . .
C21 C 0.4361(7) 0.8568(5) 0.7316(3) 0.0334(13) Uani 1 1 d . . . . .
C22 C 0.2811(9) 0.9939(5) 0.6812(4) 0.0516(19) Uani 1 1 d . . . . .
H22A H 0.2822 1.0367 0.7266 0.077 Uiso 1 1 calc R U . . .
H22B H 0.1840 1.0067 0.6603 0.077 Uiso 1 1 calc R U . . .
H22C H 0.3597 1.0147 0.6442 0.077 Uiso 1 1 calc R U . . .
C31 C 1.0696(7) 0.3451(5) 0.6472(3) 0.0313(12) Uani 1 1 d . . . . .
C32 C 0.9840(7) 0.3285(5) 0.5859(3) 0.0317(12) Uani 1 1 d . . . . .
C33 C 0.8867(7) 0.4112(4) 0.5569(3) 0.0305(12) Uani 1 1 d . . . . .
H33 H 0.8484 0.3988 0.5100 0.037 Uiso 1 1 calc R U . . .
C34 C 0.7486(7) 0.5814(4) 0.5573(3) 0.0308(12) Uani 1 1 d . . . . .
C35 C 0.6695(7) 0.5678(5) 0.4952(3) 0.0324(13) Uani 1 1 d . . . . .
H35 H 0.6793 0.5004 0.4706 0.039 Uiso 1 1 calc R U . . .
C36 C 0.5752(7) 0.6522(5) 0.4680(3) 0.0309(12) Uani 1 1 d . . . . .
C37 C 0.4927(7) 0.6394(5) 0.4035(3) 0.0352(13) Uani 1 1 d . . . . .
H37 H 0.4995 0.5720 0.3789 0.042 Uiso 1 1 calc R U . . .
C38 C 0.4040(7) 0.7243(5) 0.3772(3) 0.0362(14) Uani 1 1 d . . . . .
H38 H 0.3524 0.7158 0.3336 0.043 Uiso 1 1 calc R U . . .
C39 C 0.3890(8) 0.8236(5) 0.4144(4) 0.0404(15) Uani 1 1 d . . . . .
H39 H 0.3260 0.8813 0.3961 0.048 Uiso 1 1 calc R U . . .
C40 C 0.4644(8) 0.8381(5) 0.4768(3) 0.0378(14) Uani 1 1 d . . . . .
H40 H 0.4534 0.9056 0.5013 0.045 Uiso 1 1 calc R U . . .
C41 C 0.5583(7) 0.7534(5) 0.5048(3) 0.0316(12) Uani 1 1 d . . . . .
C42 C 0.6377(7) 0.7646(4) 0.5698(3) 0.0304(12) Uani 1 1 d . . . . .
H42 H 0.6264 0.8308 0.5959 0.036 Uiso 1 1 calc R U . . .
C43 C 0.7295(7) 0.6823(4) 0.5951(3) 0.0292(12) Uani 1 1 d . . . . .
C44 C 0.8279(7) 0.7757(5) 0.6920(3) 0.0335(13) Uani 1 1 d . . . . .
H44 H 0.7817 0.8381 0.6698 0.040 Uiso 1 1 calc R U . . .
C45 C 0.9091(7) 0.7925(4) 0.7552(3) 0.0294(12) Uani 1 1 d . . . . .
C46 C 0.9881(7) 0.7069(5) 0.7918(3) 0.0320(12) Uani 1 1 d . . . . .
C47 C 1.1860(7) 0.2647(5) 0.6738(3) 0.0359(13) Uani 1 1 d . . . . .
H47A H 1.2553 0.3014 0.7022 0.054 Uiso 1 1 calc R U . . .
H47B H 1.2408 0.2287 0.6306 0.054 Uiso 1 1 calc R U . . .
H47C H 1.1383 0.2112 0.7061 0.054 Uiso 1 1 calc R U . . .
C48 C 0.9972(7) 0.2222(5) 0.5496(3) 0.0333(13) Uani 1 1 d . . . . .
C49 C 0.9438(8) 0.1255(5) 0.4441(4) 0.0413(15) Uani 1 1 d . . . . .
H49A H 1.0458 0.0922 0.4364 0.062 Uiso 1 1 calc R U . . .
H49B H 0.9007 0.1357 0.3956 0.062 Uiso 1 1 calc R U . . .
H49C H 0.8834 0.0787 0.4762 0.062 Uiso 1 1 calc R U . . .
C50 C 1.0940(8) 0.7231(5) 0.8507(4) 0.0405(15) Uani 1 1 d . . . . .
H50A H 1.0374 0.7452 0.8976 0.061 Uiso 1 1 calc R U . . .
H50B H 1.1596 0.7791 0.8339 0.061 Uiso 1 1 calc R U . . .
H50C H 1.1542 0.6557 0.8589 0.061 Uiso 1 1 calc R U . . .
C51 C 0.9134(7) 0.9047(5) 0.7802(3) 0.0356(13) Uani 1 1 d . . . . .
C52 C 0.8558(9) 1.0870(5) 0.7514(4) 0.0436(16) Uani 1 1 d . . . . .
H52A H 0.7655 1.0991 0.7852 0.065 Uiso 1 1 calc R U . . .
H52B H 0.8484 1.1345 0.7075 0.065 Uiso 1 1 calc R U . . .
H52C H 0.9429 1.1024 0.7777 0.065 Uiso 1 1 calc R U . . .
N1 N 0.6357(6) 0.4583(4) 0.9195(3) 0.0309(10) Uani 1 1 d . . . . .
N2 N 0.5911(6) 0.6439(4) 0.8526(3) 0.0301(10) Uani 1 1 d . . . . .
N31 N 0.8459(6) 0.5025(4) 0.5892(3) 0.0303(10) Uani 1 1 d . . . . .
N32 N 0.8097(6) 0.6848(4) 0.6612(3) 0.0314(11) Uani 1 1 d . . . . .
O1 O 0.4758(5) 0.3605(3) 0.8199(2) 0.0351(9) Uani 1 1 d . . . . .
O2 O 0.4234(5) 0.5608(3) 0.7502(2) 0.0353(10) Uani 1 1 d . . . . .
O3 O 0.6190(6) 0.0791(3) 0.9312(3) 0.0486(13) Uani 1 1 d . . . . .
O4 O 0.6499(5) 0.1782(3) 1.0311(2) 0.0375(10) Uani 1 1 d . . . . .
O5 O 0.5220(6) 0.9239(4) 0.7414(3) 0.0449(11) Uani 1 1 d . . . . .
O6 O 0.3067(5) 0.8823(3) 0.6995(3) 0.0435(11) Uani 1 1 d . . . . .
O7 O 0.7371(5) 0.4659(3) 0.7504(2) 0.0348(9) Uani 1 1 d . . . . .
O31 O 1.0570(5) 0.4327(3) 0.6835(2) 0.0383(10) Uani 1 1 d . . . . .
O32 O 0.9811(5) 0.6101(3) 0.7733(2) 0.0359(10) Uani 1 1 d . . . . .
O33 O 1.0454(6) 0.1392(3) 0.5755(3) 0.0459(12) Uani 1 1 d . . . . .
O34 O 0.9458(5) 0.2282(3) 0.4796(2) 0.0363(10) Uani 1 1 d . . . . .
O35 O 0.9482(6) 0.9320(3) 0.8406(2) 0.0469(12) Uani 1 1 d . . . . .
O36 O 0.8715(5) 0.9767(3) 0.7276(2) 0.0391(10) Uani 1 1 d . . . . .
Fe1 Fe 0.57604(10) 0.49237(6) 0.81187(4) 0.0289(2) Uani 1 1 d . . . . .
Fe2 Fe 0.88171(10) 0.53399(6) 0.69925(4) 0.0290(2) Uani 1 1 d . . . . .


_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
C1 O1 1.272(7) . ?
C1 C2 1.420(8) . ?
C1 C17 1.498(8) . ?
C2 C3 1.424(8) . ?
C2 C18 1.481(8) . ?
C3 N1 1.294(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(8) . ?
C4 C13 1.422(8) . ?
C4 N1 1.426(7) . ?
C5 C6 1.409(8) . ?
C5 H5 0.9500 . ?
C6 C11 1.413(9) . ?
C6 C7 1.427(8) . ?
C7 C8 1.379(9) . ?
C7 H7 0.9500 . ?
C8 C9 1.391(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.369(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.412(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.423(8) . ?
C12 C13 1.366(8) . ?
C12 H12 0.9500 . ?
C13 N2 1.431(7) . ?
C14 N2 1.301(7) . ?
C14 C15 1.432(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.415(8) . ?
C15 C21 1.466(8) . ?
C16 O2 1.260(7) . ?
C16 C20 1.512(7) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 O3 1.204(7) . ?
C18 O4 1.353(7) . ?
C19 O4 1.434(7) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 O5 1.209(7) . ?
C21 O6 1.355(7) . ?
C22 O6 1.429(8) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C31 O31 1.273(7) . ?
C31 C32 1.415(7) . ?
C31 C47 1.494(8) . ?
C32 C33 1.420(8) . ?
C32 C48 1.477(8) . ?
C33 N31 1.299(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.385(7) . ?
C34 N31 1.410(7) . ?
C34 C43 1.430(7) . ?
C35 C36 1.405(8) . ?
C35 H35 0.9500 . ?
C36 C41 1.425(8) . ?
C36 C37 1.438(7) . ?
C37 C38 1.375(9) . ?
C37 H37 0.9500 . ?
C38 C39 1.407(9) . ?
C38 H38 0.9500 . ?
C39 C40 1.373(8) . ?
C39 H39 0.9500 . ?
C40 C41 1.411(8) . ?
C40 H40 0.9500 . ?
C41 C42 1.426(7) . ?
C42 C43 1.361(8) . ?
C42 H42 0.9500 . ?
C43 N32 1.434(6) . ?
C44 N32 1.295(7) . ?
C44 C45 1.420(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.417(8) . ?
C45 C51 1.480(8) . ?
C46 O32 1.265(7) . ?
C46 C50 1.502(7) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 O33 1.192(7) . ?
C48 O34 1.368(7) . ?
C49 O34 1.441(7) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 O35 1.210(7) . ?
C51 O36 1.345(7) . ?
C52 O36 1.440(7) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
N1 Fe1 2.067(5) . ?
N2 Fe1 2.055(5) . ?
N31 Fe2 2.067(4) . ?
N32 Fe2 2.064(5) . ?
O1 Fe1 1.938(4) . ?
O2 Fe1 1.964(4) . ?
O7 Fe1 1.766(4) . ?
O7 Fe2 1.798(5) . ?
O31 Fe2 1.950(4) . ?
O32 Fe2 1.954(4) . ?

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
O1 C1 C2 121.3(5) . . ?
O1 C1 C17 114.7(5) . . ?
C2 C1 C17 123.9(5) . . ?
C1 C2 C3 122.8(5) . . ?
C1 C2 C18 119.2(5) . . ?
C3 C2 C18 118.0(5) . . ?
N1 C3 C2 126.2(5) . . ?
N1 C3 H3 116.9 . . ?
C2 C3 H3 116.9 . . ?
C5 C4 C13 119.4(5) . . ?
C5 C4 N1 126.0(5) . . ?
C13 C4 N1 114.6(5) . . ?
C4 C5 C6 120.7(5) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C5 C6 C11 119.7(5) . . ?
C5 C6 C7 121.3(6) . . ?
C11 C6 C7 119.0(5) . . ?
C8 C7 C6 119.7(6) . . ?
C8 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
C7 C8 C9 120.9(6) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C10 C9 C8 120.6(6) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C11 120.6(6) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C10 C11 C6 119.2(5) . . ?
C10 C11 C12 121.8(6) . . ?
C6 C11 C12 118.7(5) . . ?
C13 C12 C11 120.9(5) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C4 120.5(5) . . ?
C12 C13 N2 125.0(5) . . ?
C4 C13 N2 114.4(5) . . ?
N2 C14 C15 127.0(5) . . ?
N2 C14 H14 116.5 . . ?
C15 C14 H14 116.5 . . ?
C16 C15 C14 121.6(5) . . ?
C16 C15 C21 126.4(5) . . ?
C14 C15 C21 112.0(5) . . ?
O2 C16 C15 122.1(5) . . ?
O2 C16 C20 114.6(5) . . ?
C15 C16 C20 123.3(5) . . ?
C1 C17 H17A 109.5 . . ?
C1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O3 C18 O4 121.9(5) . . ?
O3 C18 C2 125.4(5) . . ?
O4 C18 C2 112.6(5) . . ?
O4 C19 H19A 109.5 . . ?
O4 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O4 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O5 C21 O6 121.4(5) . . ?
O5 C21 C15 123.8(5) . . ?
O6 C21 C15 114.7(5) . . ?
O6 C22 H22A 109.5 . . ?
O6 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O6 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O31 C31 C32 122.4(5) . . ?
O31 C31 C47 113.5(5) . . ?
C32 C31 C47 124.0(5) . . ?
C31 C32 C33 122.3(5) . . ?
C31 C32 C48 119.4(5) . . ?
C33 C32 C48 118.3(5) . . ?
N31 C33 C32 125.3(5) . . ?
N31 C33 H33 117.4 . . ?
C32 C33 H33 117.4 . . ?
C35 C34 N31 125.7(5) . . ?
C35 C34 C43 118.9(5) . . ?
N31 C34 C43 115.4(5) . . ?
C34 C35 C36 121.1(5) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 H35 119.5 . . ?
C35 C36 C41 120.1(5) . . ?
C35 C36 C37 121.7(5) . . ?
C41 C36 C37 118.2(5) . . ?
C38 C37 C36 120.3(5) . . ?
C38 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
C37 C38 C39 120.6(5) . . ?
C37 C38 H38 119.7 . . ?
C39 C38 H38 119.7 . . ?
C40 C39 C38 120.6(5) . . ?
C40 C39 H39 119.7 . . ?
C38 C39 H39 119.7 . . ?
C39 C40 C41 120.5(6) . . ?
C39 C40 H40 119.7 . . ?
C41 C40 H40 119.7 . . ?
C40 C41 C36 119.8(5) . . ?
C40 C41 C42 122.3(5) . . ?
C36 C41 C42 117.9(5) . . ?
C43 C42 C41 121.3(5) . . ?
C43 C42 H42 119.3 . . ?
C41 C42 H42 119.3 . . ?
C42 C43 C34 120.8(5) . . ?
C42 C43 N32 125.3(5) . . ?
C34 C43 N32 113.9(5) . . ?
N32 C44 C45 127.4(5) . . ?
N32 C44 H44 116.3 . . ?
C45 C44 H44 116.3 . . ?
C46 C45 C44 122.2(5) . . ?
C46 C45 C51 120.5(5) . . ?
C44 C45 C51 117.3(5) . . ?
O32 C46 C45 121.5(5) . . ?
O32 C46 C50 114.8(5) . . ?
C45 C46 C50 123.6(5) . . ?
C31 C47 H47A 109.5 . . ?
C31 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C31 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O33 C48 O34 121.7(5) . . ?
O33 C48 C32 126.7(5) . . ?
O34 C48 C32 111.6(5) . . ?
O34 C49 H49A 109.5 . . ?
O34 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
O34 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C46 C50 H50A 109.5 . . ?
C46 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C46 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O35 C51 O36 122.0(5) . . ?
O35 C51 C45 125.8(6) . . ?
O36 C51 C45 112.2(5) . . ?
O36 C52 H52A 109.5 . . ?
O36 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
O36 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C3 N1 C4 120.8(5) . . ?
C3 N1 Fe1 124.5(4) . . ?
C4 N1 Fe1 113.8(4) . . ?
C14 N2 C13 120.5(5) . . ?
C14 N2 Fe1 125.0(4) . . ?
C13 N2 Fe1 113.8(3) . . ?
C33 N31 C34 122.4(5) . . ?
C33 N31 Fe2 123.4(4) . . ?
C34 N31 Fe2 113.1(3) . . ?
C44 N32 C43 120.3(5) . . ?
C44 N32 Fe2 126.3(4) . . ?
C43 N32 Fe2 113.4(3) . . ?
C1 O1 Fe1 132.6(4) . . ?
C16 O2 Fe1 133.7(4) . . ?
C18 O4 C19 114.8(4) . . ?
C21 O6 C22 114.1(5) . . ?
Fe1 O7 Fe2 140.9(2) . . ?
C31 O31 Fe2 128.1(4) . . ?
C46 O32 Fe2 136.4(4) . . ?
C48 O34 C49 114.0(5) . . ?
C51 O36 C52 115.1(4) . . ?
O7 Fe1 O1 106.60(19) . . ?
O7 Fe1 O2 106.0(2) . . ?
O1 Fe1 O2 91.59(18) . . ?
O7 Fe1 N2 105.6(2) . . ?
O1 Fe1 N2 147.2(2) . . ?
O2 Fe1 N2 85.56(17) . . ?
O7 Fe1 N1 107.3(2) . . ?
O1 Fe1 N1 86.12(18) . . ?
O2 Fe1 N1 145.9(2) . . ?
N2 Fe1 N1 78.46(18) . . ?
O7 Fe2 O31 108.3(2) . . ?
O7 Fe2 O32 106.51(19) . . ?
O31 Fe2 O32 90.18(17) . . ?
O7 Fe2 N32 113.3(2) . . ?
O31 Fe2 N32 137.6(2) . . ?
O32 Fe2 N32 85.72(17) . . ?
O7 Fe2 N31 102.2(2) . . ?
O31 Fe2 N31 85.32(18) . . ?
O32 Fe2 N31 150.9(2) . . ?
N32 Fe2 N31 78.55(18) . . ?

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 C3 4.5(10) . . . . ?
C17 C1 C2 C3 -171.7(6) . . . . ?
O1 C1 C2 C18 -176.1(6) . . . . ?
C17 C1 C2 C18 7.7(9) . . . . ?
C1 C2 C3 N1 -7.9(10) . . . . ?
C18 C2 C3 N1 172.8(6) . . . . ?
C13 C4 C5 C6 -2.2(9) . . . . ?
N1 C4 C5 C6 175.8(6) . . . . ?
C4 C5 C6 C11 1.5(9) . . . . ?
C4 C5 C6 C7 -177.1(6) . . . . ?
C5 C6 C7 C8 176.2(6) . . . . ?
C11 C6 C7 C8 -2.3(10) . . . . ?
C6 C7 C8 C9 0.2(10) . . . . ?
C7 C8 C9 C10 0.9(11) . . . . ?
C8 C9 C10 C11 0.1(10) . . . . ?
C9 C10 C11 C6 -2.3(10) . . . . ?
C9 C10 C11 C12 -177.1(6) . . . . ?
C5 C6 C11 C10 -175.2(6) . . . . ?
C7 C6 C11 C10 3.3(9) . . . . ?
C5 C6 C11 C12 -0.3(9) . . . . ?
C7 C6 C11 C12 178.3(6) . . . . ?
C10 C11 C12 C13 174.6(6) . . . . ?
C6 C11 C12 C13 -0.2(9) . . . . ?
C11 C12 C13 C4 -0.5(9) . . . . ?
C11 C12 C13 N2 -178.4(6) . . . . ?
C5 C4 C13 C12 1.7(9) . . . . ?
N1 C4 C13 C12 -176.5(5) . . . . ?
C5 C4 C13 N2 179.8(5) . . . . ?
N1 C4 C13 N2 1.6(8) . . . . ?
N2 C14 C15 C16 4.6(10) . . . . ?
N2 C14 C15 C21 -177.4(6) . . . . ?
C14 C15 C16 O2 -4.2(10) . . . . ?
C21 C15 C16 O2 178.1(6) . . . . ?
C14 C15 C16 C20 177.6(6) . . . . ?
C21 C15 C16 C20 -0.1(10) . . . . ?
C1 C2 C18 O3 24.9(10) . . . . ?
C3 C2 C18 O3 -155.7(7) . . . . ?
C1 C2 C18 O4 -158.2(6) . . . . ?
C3 C2 C18 O4 21.2(8) . . . . ?
C16 C15 C21 O5 -156.5(6) . . . . ?
C14 C15 C21 O5 25.6(9) . . . . ?
C16 C15 C21 O6 26.9(9) . . . . ?
C14 C15 C21 O6 -151.0(5) . . . . ?
O31 C31 C32 C33 5.1(10) . . . . ?
C47 C31 C32 C33 -172.6(6) . . . . ?
O31 C31 C32 C48 -175.9(6) . . . . ?
C47 C31 C32 C48 6.4(10) . . . . ?
C31 C32 C33 N31 -12.2(10) . . . . ?
C48 C32 C33 N31 168.8(6) . . . . ?
N31 C34 C35 C36 180.0(6) . . . . ?
C43 C34 C35 C36 1.8(9) . . . . ?
C34 C35 C36 C41 -0.7(9) . . . . ?
C34 C35 C36 C37 179.9(6) . . . . ?
C35 C36 C37 C38 -178.5(6) . . . . ?
C41 C36 C37 C38 2.0(9) . . . . ?
C36 C37 C38 C39 -2.0(10) . . . . ?
C37 C38 C39 C40 1.0(11) . . . . ?
C38 C39 C40 C41 -0.1(11) . . . . ?
C39 C40 C41 C36 0.2(10) . . . . ?
C39 C40 C41 C42 -179.5(7) . . . . ?
C35 C36 C41 C40 179.4(6) . . . . ?
C37 C36 C41 C40 -1.1(9) . . . . ?
C35 C36 C41 C42 -0.9(9) . . . . ?
C37 C36 C41 C42 178.5(6) . . . . ?
C40 C41 C42 C43 -178.9(6) . . . . ?
C36 C41 C42 C43 1.4(9) . . . . ?
C41 C42 C43 C34 -0.3(10) . . . . ?
C41 C42 C43 N32 -177.7(6) . . . . ?
C35 C34 C43 C42 -1.3(9) . . . . ?
N31 C34 C43 C42 -179.7(6) . . . . ?
C35 C34 C43 N32 176.4(6) . . . . ?
N31 C34 C43 N32 -2.0(8) . . . . ?
N32 C44 C45 C46 2.5(11) . . . . ?
N32 C44 C45 C51 -179.8(6) . . . . ?
C44 C45 C46 O32 -5.2(10) . . . . ?
C51 C45 C46 O32 177.1(6) . . . . ?
C44 C45 C46 C50 170.0(6) . . . . ?
C51 C45 C46 C50 -7.6(10) . . . . ?
C31 C32 C48 O33 18.9(11) . . . . ?
C33 C32 C48 O33 -162.1(7) . . . . ?
C31 C32 C48 O34 -161.3(6) . . . . ?
C33 C32 C48 O34 17.8(8) . . . . ?
C46 C45 C51 O35 -19.1(10) . . . . ?
C44 C45 C51 O35 163.1(7) . . . . ?
C46 C45 C51 O36 161.6(6) . . . . ?
C44 C45 C51 O36 -16.1(8) . . . . ?
C2 C3 N1 C4 -178.4(6) . . . . ?
C2 C3 N1 Fe1 -10.3(9) . . . . ?
C5 C4 N1 C3 6.1(9) . . . . ?
C13 C4 N1 C3 -175.8(6) . . . . ?
C5 C4 N1 Fe1 -163.2(5) . . . . ?
C13 C4 N1 Fe1 14.8(6) . . . . ?
C15 C14 N2 C13 -177.9(6) . . . . ?
C15 C14 N2 Fe1 12.3(9) . . . . ?
C12 C13 N2 C14 -10.3(9) . . . . ?
C4 C13 N2 C14 171.7(6) . . . . ?
C12 C13 N2 Fe1 160.5(5) . . . . ?
C4 C13 N2 Fe1 -17.5(6) . . . . ?
C32 C33 N31 C34 -179.9(6) . . . . ?
C32 C33 N31 Fe2 -12.4(9) . . . . ?
C35 C34 N31 C33 9.3(10) . . . . ?
C43 C34 N31 C33 -172.5(6) . . . . ?
C35 C34 N31 Fe2 -159.4(5) . . . . ?
C43 C34 N31 Fe2 18.8(7) . . . . ?
C45 C44 N32 C43 -177.2(6) . . . . ?
C45 C44 N32 Fe2 4.6(10) . . . . ?
C42 C43 N32 C44 -16.7(10) . . . . ?
C34 C43 N32 C44 165.7(6) . . . . ?
C42 C43 N32 Fe2 161.8(5) . . . . ?
C34 C43 N32 Fe2 -15.8(7) . . . . ?
C2 C1 O1 Fe1 19.7(9) . . . . ?
C17 C1 O1 Fe1 -163.8(5) . . . . ?
C15 C16 O2 Fe1 -15.7(9) . . . . ?
C20 C16 O2 Fe1 162.7(4) . . . . ?
O3 C18 O4 C19 1.7(9) . . . . ?
C2 C18 O4 C19 -175.3(6) . . . . ?
O5 C21 O6 C22 -1.8(9) . . . . ?
C15 C21 O6 C22 174.9(6) . . . . ?
C32 C31 O31 Fe2 28.9(9) . . . . ?
C47 C31 O31 Fe2 -153.2(4) . . . . ?
C45 C46 O32 Fe2 0.5(10) . . . . ?
C50 C46 O32 Fe2 -175.2(5) . . . . ?
O33 C48 O34 C49 5.0(9) . . . . ?
C32 C48 O34 C49 -174.8(6) . . . . ?
O35 C51 O36 C52 -6.4(10) . . . . ?
C45 C51 O36 C52 172.8(6) . . . . ?
Fe2 O7 Fe1 O1 169.1(3) . . . . ?
Fe2 O7 Fe1 O2 72.5(4) . . . . ?
Fe2 O7 Fe1 N2 -17.3(4) . . . . ?
Fe2 O7 Fe1 N1 -99.8(4) . . . . ?
Fe1 O7 Fe2 O31 154.3(4) . . . . ?
Fe1 O7 Fe2 O32 58.5(4) . . . . ?
Fe1 O7 Fe2 N32 -34.0(4) . . . . ?
Fe1 O7 Fe2 N31 -116.7(4) . . . . ?

_refine_diff_density_max         1.713
_refine_diff_density_min         -1.097
_refine_diff_density_rms         0.165

####################################################################### 
# 
# 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_j69
_database_code_depnum_ccdc_archive 'CCDC 1040378'
_audit_update_record             
;
2015-08-07 deposited with the CCDC.
2015-09-22 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_j69                 
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: Extremly air-sensitive crystal making the mounting difficult.
Also the crystal was diffracting very poorly.
;
_vrf_PLAT020_j69                 
;
PROBLEM: The value of Rint is greater than 0.12 .........      0.440       
RESPONSE: Extremly air-sensitive crystal making the mounting difficult.
Also the crystal was diffracting very poorly.
;
_audit_creation_date             2014-03-06
_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            '[FeL20b]'
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H20 Fe N2 O4'
_chemical_formula_sum            'C22 H20 Fe N2 O4'
_chemical_formula_weight         432.25

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'


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

_cell_length_a                   11.697(5)
_cell_length_b                   15.864(5)
_cell_length_c                   10.566(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1960.6(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    4959
_cell_measurement_theta_min      1.28
_cell_measurement_theta_max      23.74

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_F_000             896
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.124
_exptl_crystal_size_mid          0.114
_exptl_crystal_size_min          0.103
_exptl_absorpt_coefficient_mu    0.801
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'image-plate area detector'
_diffrn_measurement_device_type  STOE-IPDSII
_diffrn_measurement_method       Omega-Scan
_diffrn_detector_area_resol_mean 9
_diffrn_reflns_number            24192
_diffrn_reflns_av_unetI/netI     0.1512
_diffrn_reflns_av_R_equivalents  0.4395
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.163
_diffrn_reflns_theta_max         25.660
_diffrn_reflns_theta_full        25.240
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             1858
_reflns_number_gt                961
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000


_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       X-AREA-STOE
_computing_cell_refinement       X-AREA-STOE
_computing_data_reduction        X-AREA-STOE
_computing_structure_solution    SIR97
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ORTEP-III
_computing_publication_material  PLATON

_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     
'w=1/[σ²(Fo²)+(0.0905P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1858
_refine_ls_number_parameters     134
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1601
_refine_ls_R_factor_gt           0.0851
_refine_ls_wR_factor_ref         0.2361
_refine_ls_wR_factor_gt          0.1989
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_restrained_S_all      0.983
_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
C1 C 0.3560(6) 0.2947(5) 0.4775(7) 0.0460(18) Uani 1 1 d . . . . .
C2 C 0.3082(5) 0.2118(5) 0.4997(7) 0.0424(17) Uani 1 1 d . . . . .
C3 C 0.3508(6) 0.1399(5) 0.4365(7) 0.0433(18) Uani 1 1 d . . . . .
H3 H 0.3151 0.0879 0.4577 0.052 Uiso 1 1 calc R U . . .
C4 C 0.4658(5) 0.0546(5) 0.3038(7) 0.0428(17) Uani 1 1 d . . . . .
C5 C 0.4353(6) -0.0219(5) 0.3607(7) 0.0483(19) Uani 1 1 d . . . . .
H5 H 0.3923 -0.0213 0.4370 0.058 Uiso 1 1 calc R U . . .
C6 C 0.4677(5) -0.1007(5) 0.3064(7) 0.0447(17) Uani 1 1 d . . . . .
C7 C 0.4336(6) -0.1784(5) 0.3602(7) 0.0490(19) Uani 1 1 d . . . . .
H7 H 0.3873 -0.1787 0.4341 0.059 Uiso 1 1 calc R U . . .
C8 C 0.4664(6) -0.2530(5) 0.3070(8) 0.0486(18) Uani 1 1 d . . . . .
H8 H 0.4448 -0.3048 0.3451 0.058 Uiso 1 1 calc R U . . .
C17 C 0.3283(6) 0.3702(5) 0.5564(8) 0.052(2) Uani 1 1 d . . . . .
H17A H 0.3898 0.4119 0.5485 0.078 Uiso 1 1 calc R U . . .
H17B H 0.3207 0.3533 0.6452 0.078 Uiso 1 1 calc R U . . .
H17C H 0.2562 0.3951 0.5273 0.078 Uiso 1 1 calc R U . . .
C18 C 0.2827(6) 0.3007(5) 0.0900(7) 0.0476(19) Uani 1 1 d . . . . .
C19 C 0.3151(6) 0.3898(5) 0.1301(8) 0.056(2) Uani 1 1 d . . . . .
H19A H 0.3676 0.3872 0.2023 0.084 Uiso 1 1 calc R U . . .
H19B H 0.2460 0.4208 0.1544 0.084 Uiso 1 1 calc R U . . .
H19C H 0.3525 0.4187 0.0594 0.084 Uiso 1 1 calc R U . . .
Fe1 Fe 0.5000 0.23663(9) 0.2500 0.0452(5) Uani 1 2 d S T P . .
N1 N 0.4323(5) 0.1355(4) 0.3532(5) 0.0434(14) Uani 1 1 d . . . . .
O1 O 0.4299(4) 0.3073(3) 0.3901(5) 0.0495(13) Uani 1 1 d . . . . .
O3 O 0.3357(4) 0.2415(3) 0.1402(5) 0.0454(12) Uani 1 1 d . . . . .


_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
C1 O1 1.281(9) . ?
C1 C2 1.448(11) . ?
C1 C17 1.495(10) . ?
C2 C3 1.413(10) . ?
C2 C18 1.442(10) 2 ?
C3 N1 1.300(9) . ?
C3 H3 0.9500 . ?
C4 C4 1.391(13) 4_655 ?
C4 C5 1.401(10) . ?
C4 N1 1.439(9) . ?
C5 C6 1.426(11) . ?
C5 H5 0.9500 . ?
C6 C6 1.412(13) 4_655 ?
C6 C7 1.416(10) . ?
C7 C8 1.365(11) . ?
C7 H7 0.9500 . ?
C8 C8 1.438(15) 4_655 ?
C8 H8 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 O3 1.243(9) . ?
C18 C2 1.442(10) 2_554 ?
C18 C19 1.524(11) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
Fe1 O1 2.030(5) 4_655 ?
Fe1 O1 2.030(5) . ?
Fe1 N1 2.095(6) . ?
Fe1 N1 2.095(6) 4_655 ?
Fe1 O3 2.246(5) . ?
Fe1 O3 2.246(5) 4_655 ?

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
O1 C1 C2 121.3(7) . . ?
O1 C1 C17 115.0(7) . . ?
C2 C1 C17 123.6(7) . . ?
C3 C2 C18 117.5(7) . 2 ?
C3 C2 C1 121.4(6) . . ?
C18 C2 C1 121.1(7) 2 . ?
N1 C3 C2 128.5(7) . . ?
N1 C3 H3 115.8 . . ?
C2 C3 H3 115.8 . . ?
C4 C4 C5 119.8(4) 4_655 . ?
C4 C4 N1 116.9(4) 4_655 . ?
C5 C4 N1 123.2(6) . . ?
C4 C5 C6 121.3(7) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C6 C6 C7 119.3(4) 4_655 . ?
C6 C6 C5 118.8(4) 4_655 . ?
C7 C6 C5 121.8(6) . . ?
C8 C7 C6 120.7(7) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C7 C8 C8 119.9(5) . 4_655 ?
C7 C8 H8 120.0 . . ?
C8 C8 H8 120.0 4_655 . ?
C1 C17 H17A 109.5 . . ?
C1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O3 C18 C2 123.1(7) . 2_554 ?
O3 C18 C19 117.3(7) . . ?
C2 C18 C19 119.6(7) 2_554 . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O1 Fe1 O1 112.9(3) 4_655 . ?
O1 Fe1 N1 162.8(2) 4_655 . ?
O1 Fe1 N1 83.8(2) . . ?
O1 Fe1 N1 83.8(2) 4_655 4_655 ?
O1 Fe1 N1 162.8(2) . 4_655 ?
N1 Fe1 N1 80.0(3) . 4_655 ?
O1 Fe1 O3 87.14(19) 4_655 . ?
O1 Fe1 O3 90.69(19) . . ?
N1 Fe1 O3 88.4(2) . . ?
N1 Fe1 O3 94.6(2) 4_655 . ?
O1 Fe1 O3 90.69(19) 4_655 4_655 ?
O1 Fe1 O3 87.14(19) . 4_655 ?
N1 Fe1 O3 94.6(2) . 4_655 ?
N1 Fe1 O3 88.4(2) 4_655 4_655 ?
O3 Fe1 O3 176.1(3) . 4_655 ?
C3 N1 C4 119.5(6) . . ?
C3 N1 Fe1 126.1(5) . . ?
C4 N1 Fe1 113.0(4) . . ?
C1 O1 Fe1 135.4(5) . . ?
C18 O3 Fe1 132.2(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 C3 7.6(11) . . . . ?
C17 C1 C2 C3 -169.4(7) . . . . ?
O1 C1 C2 C18 -174.0(6) . . . 2 ?
C17 C1 C2 C18 8.9(11) . . . 2 ?
C18 C2 C3 N1 -179.2(7) 2 . . . ?
C1 C2 C3 N1 -0.9(12) . . . . ?
C4 C4 C5 C6 -3.7(12) 4_655 . . . ?
N1 C4 C5 C6 178.2(7) . . . . ?
C4 C5 C6 C6 0.5(12) . . . 4_655 ?
C4 C5 C6 C7 -177.4(7) . . . . ?
C6 C6 C7 C8 2.7(12) 4_655 . . . ?
C5 C6 C7 C8 -179.5(7) . . . . ?
C6 C7 C8 C8 -1.8(13) . . . 4_655 ?
C2 C3 N1 C4 177.5(7) . . . . ?
C2 C3 N1 Fe1 -16.9(11) . . . . ?
C4 C4 N1 C3 166.1(8) 4_655 . . . ?
C5 C4 N1 C3 -15.7(10) . . . . ?
C4 C4 N1 Fe1 -1.3(10) 4_655 . . . ?
C5 C4 N1 Fe1 176.9(5) . . . . ?
C2 C1 O1 Fe1 5.3(11) . . . . ?
C17 C1 O1 Fe1 -177.4(5) . . . . ?
C2 C18 O3 Fe1 165.7(5) 2_554 . . . ?
C19 C18 O3 Fe1 -16.0(10) . . . . ?

_refine_diff_density_max         0.618
_refine_diff_density_min         -1.416
_refine_diff_density_rms         0.100

####################################################################### 
# 
# 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_rv181
_database_code_depnum_ccdc_archive 'CCDC 1040379'
_audit_update_record             
;
2015-08-07 deposited with the CCDC.
2015-09-22 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_rv181               
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: very poorly diffracting crystal
;
_vrf_PLAT019_rv181               
;
PROBLEM: _diffrn_measured_fraction_theta_full/_max < 1.0      0.681 Why ? 
RESPONSE: very poorly diffracting crystal
;
_vrf_PLAT306_rv181               
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O71 Check 
RESPONSE: It is a water molecule whom H-atoms could not be refined.
;
_audit_creation_date             2014-06-24
_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            H2L20b
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H48 N4 O10'
_chemical_formula_sum            'C46 H48 N4 O10'
_chemical_formula_weight         816.88

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'

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


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

_cell_length_a                   7.838(5)
_cell_length_b                   12.330(5)
_cell_length_c                   21.170(5)
_cell_angle_alpha                88.110(5)
_cell_angle_beta                 87.730(5)
_cell_angle_gamma                86.920(5)
_cell_volume                     2040.4(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    70
_cell_measurement_theta_min      3.2752
_cell_measurement_theta_max      13.5543

_exptl_crystal_description       platelet
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_F_000             864
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.144
_exptl_crystal_size_mid          0.087
_exptl_crystal_size_min          0.022
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7202
_exptl_absorpt_correction_T_max  0.7447
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   
;                  
rotating anode generator
;
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'mix of omega and phi scans'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            12238
_diffrn_reflns_av_unetI/netI     0.0968
_diffrn_reflns_av_R_equivalents  0.0737
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.578
_diffrn_reflns_theta_max         21.97
_diffrn_reflns_theta_full        25.240
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.676
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.676
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.676
_reflns_number_total             4998
_reflns_number_gt                3065
_reflns_threshold_expression     'I > 2σ(I)'


_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 Instrument Service v3.0.21'
_computing_cell_refinement       'APEX2 v2012.4-3 (Bruker AXS)'
_computing_data_reduction        'SAINT v8.18c (Bruker AXS Inc., 2011)'
_computing_structure_solution    SIR97
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ORTEP-III
_computing_publication_material  PLATON

_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     
'w=1/[σ²(Fo²)+(0.0822P)²+0.3392P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4998
_refine_ls_number_parameters     541
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1087
_refine_ls_R_factor_gt           0.0526
_refine_ls_wR_factor_ref         0.1664
_refine_ls_wR_factor_gt          0.1299
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_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
C1 C 0.1028(5) 0.1668(4) 0.60271(19) 0.0202(11) Uani 1 1 d . . . . .
C2 C 0.1617(5) 0.2749(3) 0.61279(18) 0.0183(11) Uani 1 1 d . . . . .
C3 C 0.2425(5) 0.2951(4) 0.66760(18) 0.0189(11) Uani 1 1 d . . . . .
H3 H 0.2756 0.3670 0.6735 0.023 Uiso 1 1 calc R U . . .
C4 C 0.3637(5) 0.2336(3) 0.76860(18) 0.0162(11) Uani 1 1 d . . . . .
C5 C 0.4001(5) 0.3320(4) 0.79062(18) 0.0193(11) Uani 1 1 d . . . . .
H5 H 0.3699 0.3962 0.7668 0.023 Uiso 1 1 calc R U . . .
C6 C 0.4820(5) 0.3399(3) 0.84823(19) 0.0181(11) Uani 1 1 d . . . . .
C7 C 0.5223(5) 0.4416(4) 0.8714(2) 0.0230(11) Uani 1 1 d . . . . .
H7 H 0.4960 0.5064 0.8475 0.028 Uiso 1 1 calc R U . . .
C8 C 0.5989(5) 0.4467(4) 0.92807(19) 0.0232(12) Uani 1 1 d . . . . .
H8 H 0.6256 0.5151 0.9433 0.028 Uiso 1 1 calc R U . . .
C9 C 0.6383(5) 0.3513(4) 0.96394(19) 0.0238(12) Uani 1 1 d . . . . .
H9 H 0.6895 0.3559 1.0036 0.029 Uiso 1 1 calc R U . . .
C10 C 0.6040(5) 0.2524(4) 0.94238(18) 0.0206(11) Uani 1 1 d . . . . .
H10 H 0.6332 0.1886 0.9669 0.025 Uiso 1 1 calc R U . . .
C11 C 0.5253(5) 0.2432(3) 0.88394(19) 0.0185(11) Uani 1 1 d . . . . .
C12 C 0.4896(5) 0.1428(3) 0.85956(18) 0.0170(10) Uani 1 1 d . . . . .
H12 H 0.5207 0.0776 0.8824 0.020 Uiso 1 1 calc R U . . .
C13 C 0.4113(5) 0.1375(3) 0.80365(18) 0.0168(11) Uani 1 1 d . . . . .
C14 C 0.3345(5) -0.0511(3) 0.80937(19) 0.0181(11) Uani 1 1 d . . . . .
H14 H 0.2982 -0.0419 0.8523 0.022 Uiso 1 1 calc R U . . .
C15 C 0.3324(5) -0.1540(3) 0.78601(19) 0.0202(11) Uani 1 1 d . . . . .
C16 C 0.3947(6) -0.1739(4) 0.7217(2) 0.0257(12) Uani 1 1 d . . . . .
C17 C 0.0077(6) 0.1422(4) 0.54539(19) 0.0257(12) Uani 1 1 d . . . . .
H17A H 0.0894 0.1276 0.5100 0.039 Uiso 1 1 calc R U . . .
H17B H -0.0691 0.2047 0.5342 0.039 Uiso 1 1 calc R U . . .
H17C H -0.0593 0.0783 0.5544 0.039 Uiso 1 1 calc R U . . .
C18 C 0.1470(5) 0.3629(4) 0.5646(2) 0.0241(11) Uani 1 1 d . . . . .
C19 C 0.1556(6) 0.4789(3) 0.5839(2) 0.0277(12) Uani 1 1 d . . . . .
H19A H 0.2755 0.4965 0.5866 0.042 Uiso 1 1 calc R U . . .
H19B H 0.0966 0.4882 0.6252 0.042 Uiso 1 1 calc R U . . .
H19C H 0.1003 0.5274 0.5523 0.042 Uiso 1 1 calc R U . . .
C20 C 0.4115(7) -0.2859(4) 0.6953(2) 0.0380(14) Uani 1 1 d . . . . .
H20A H 0.4623 -0.2818 0.6522 0.057 Uiso 1 1 calc R U . . .
H20B H 0.2983 -0.3156 0.6943 0.057 Uiso 1 1 calc R U . . .
H20C H 0.4851 -0.3331 0.7220 0.057 Uiso 1 1 calc R U . . .
C21 C 0.2702(6) -0.2394(4) 0.8290(2) 0.0249(12) Uani 1 1 d . . . . .
C22 C 0.1877(6) -0.2089(4) 0.89126(19) 0.0312(13) Uani 1 1 d . . . . .
H22A H 0.1433 -0.2737 0.9128 0.047 Uiso 1 1 calc R U . . .
H22B H 0.0935 -0.1549 0.8843 0.047 Uiso 1 1 calc R U . . .
H22C H 0.2724 -0.1782 0.9174 0.047 Uiso 1 1 calc R U . . .
C31 C 0.7824(6) 0.8264(4) 0.8110(2) 0.0264(12) Uani 1 1 d . . . . .
C32 C 0.8475(5) 0.8485(3) 0.74621(19) 0.0214(11) Uani 1 1 d . . . . .
C33 C 0.8520(5) 0.9554(4) 0.7240(2) 0.0212(11) Uani 1 1 d . . . . .
H33 H 0.8904 0.9672 0.6813 0.025 Uiso 1 1 calc R U . . .
C34 C 0.7839(5) 1.1485(3) 0.72906(19) 0.0183(11) Uani 1 1 d . . . . .
C35 C 0.7055(5) 1.1638(4) 0.67346(18) 0.0190(11) Uani 1 1 d . . . . .
H35 H 0.6634 1.1034 0.6534 0.023 Uiso 1 1 calc R U . . .
C36 C 0.6858(5) 1.2680(3) 0.64513(18) 0.0170(11) Uani 1 1 d . . . . .
C37 C 0.6115(5) 1.2861(4) 0.58617(19) 0.0210(11) Uani 1 1 d . . . . .
H37 H 0.5686 1.2269 0.5652 0.025 Uiso 1 1 calc R U . . .
C38 C 0.6003(5) 1.3876(4) 0.5588(2) 0.0271(12) Uani 1 1 d . . . . .
H38 H 0.5539 1.3982 0.5181 0.032 Uiso 1 1 calc R U . . .
C39 C 0.6561(6) 1.4762(4) 0.5900(2) 0.0270(12) Uani 1 1 d . . . . .
H39 H 0.6471 1.5467 0.5706 0.032 Uiso 1 1 calc R U . . .
C40 C 0.7238(5) 1.4618(4) 0.64819(19) 0.0229(11) Uani 1 1 d . . . . .
H40 H 0.7592 1.5228 0.6696 0.027 Uiso 1 1 calc R U . . .
C41 C 0.7417(5) 1.3572(3) 0.67697(18) 0.0167(10) Uani 1 1 d . . . . .
C42 C 0.8215(5) 1.3388(4) 0.73488(18) 0.0183(11) Uani 1 1 d . . . . .
H42 H 0.8600 1.3989 0.7563 0.022 Uiso 1 1 calc R U . . .
C43 C 0.8451(5) 1.2367(3) 0.76110(18) 0.0162(10) Uani 1 1 d . . . . .
C44 C 0.9866(5) 1.2841(4) 0.85681(19) 0.0193(11) Uani 1 1 d . . . . .
H44 H 0.9694 1.3591 0.8460 0.023 Uiso 1 1 calc R U . . .
C45 C 1.0678(5) 1.2569(3) 0.91206(18) 0.0160(10) Uani 1 1 d . . . . .
C46 C 1.1004(5) 1.1432(4) 0.93112(19) 0.0210(11) Uani 1 1 d . . . . .
C47 C 0.7626(7) 0.7141(4) 0.8376(2) 0.0405(14) Uani 1 1 d . . . . .
H47A H 0.7459 0.7165 0.8837 0.061 Uiso 1 1 calc R U . . .
H47B H 0.8657 0.6688 0.8271 0.061 Uiso 1 1 calc R U . . .
H47C H 0.6634 0.6833 0.8195 0.061 Uiso 1 1 calc R U . . .
C48 C 0.9011(6) 0.7649(4) 0.7019(2) 0.0303(12) Uani 1 1 d . . . . .
C49 C 0.9703(7) 0.7958(4) 0.6367(2) 0.0387(14) Uani 1 1 d . . . . .
H49A H 1.0611 0.8467 0.6402 0.058 Uiso 1 1 calc R U . . .
H49B H 0.8781 0.8304 0.6120 0.058 Uiso 1 1 calc R U . . .
H49C H 1.0168 0.7305 0.6156 0.058 Uiso 1 1 calc R U . . .
C50 C 1.1930(6) 1.1083(4) 0.98944(18) 0.0285(12) Uani 1 1 d . . . . .
H50A H 1.2132 1.0292 0.9905 0.043 Uiso 1 1 calc R U . . .
H50B H 1.1236 1.1301 1.0269 0.043 Uiso 1 1 calc R U . . .
H50C H 1.3027 1.1429 0.9891 0.043 Uiso 1 1 calc R U . . .
C51 C 1.1171(5) 1.3470(4) 0.9508(2) 0.0211(11) Uani 1 1 d . . . . .
C52 C 1.0931(6) 1.4621(3) 0.9257(2) 0.0258(12) Uani 1 1 d . . . . .
H52A H 1.1269 1.5121 0.9575 0.039 Uiso 1 1 calc R U . . .
H52B H 0.9726 1.4778 0.9164 0.039 Uiso 1 1 calc R U . . .
H52C H 1.1641 1.4716 0.8870 0.039 Uiso 1 1 calc R U . . .
C61 C 0.5603(6) 0.9130(4) 0.5377(2) 0.0327(13) Uani 1 1 d . . . . .
H61A H 0.5761 0.8790 0.5803 0.039 Uiso 1 1 calc R U . . .
H61B H 0.6050 0.8605 0.5059 0.039 Uiso 1 1 calc R U . . .
C62 C 0.3747(6) 0.9386(4) 0.5285(2) 0.0331(13) Uani 1 1 d . . . . .
H62A H 0.3129 0.8706 0.5320 0.040 Uiso 1 1 calc R U . . .
H62B H 0.3284 0.9868 0.5623 0.040 Uiso 1 1 calc R U . . .
N1 N 0.2771(4) 0.2206(3) 0.71267(15) 0.0186(9) Uani 1 1 d . . . . .
H1 H 0.2415 0.1553 0.7068 0.022 Uiso 1 1 calc R U . . .
N2 N 0.3833(4) 0.0364(3) 0.77639(15) 0.0188(9) Uani 1 1 d . . . . .
H2 H 0.3993 0.0313 0.7352 0.023 Uiso 1 1 calc R U . . .
N31 N 0.8077(4) 1.0424(3) 0.75686(15) 0.0194(9) Uani 1 1 d . . . . .
H31 H 0.7921 1.0343 0.7981 0.023 Uiso 1 1 calc R U . . .
N32 N 0.9304(4) 1.2133(3) 0.81747(15) 0.0191(9) Uani 1 1 d . . . . .
H32 H 0.9487 1.1441 0.8279 0.023 Uiso 1 1 calc R U . . .
O1 O 0.1272(4) 0.0920(2) 0.64291(13) 0.0242(8) Uani 1 1 d . . . . .
O2 O 0.4408(4) -0.0967(3) 0.68679(13) 0.0320(8) Uani 1 1 d . . . . .
O3 O 0.1316(4) 0.3446(3) 0.50896(14) 0.0396(9) Uani 1 1 d . . . . .
O4 O 0.2831(4) -0.3362(3) 0.81635(14) 0.0348(9) Uani 1 1 d . . . . .
O31 O 0.7402(4) 0.9033(3) 0.84596(13) 0.0302(8) Uani 1 1 d . . . . .
O32 O 1.0533(4) 1.0704(2) 0.89717(13) 0.0261(8) Uani 1 1 d . . . . .
O33 O 0.8888(5) 0.6680(3) 0.71564(15) 0.0472(10) Uani 1 1 d . . . . .
O34 O 1.1729(4) 1.3313(3) 1.00364(14) 0.0382(9) Uani 1 1 d . . . . .
O61 O 0.6536(4) 1.0098(3) 0.53143(14) 0.0328(9) Uani 1 1 d . . . . .
O71 O 0.1127(5) -0.4896(3) 0.75543(17) 0.0592(11) Uani 1 1 d . . . . .


_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
C1 O1 1.247(5) . ?
C1 C2 1.458(6) . ?
C1 C17 1.496(5) . ?
C2 C3 1.380(5) . ?
C2 C18 1.468(6) . ?
C3 N1 1.328(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.362(6) . ?
C4 N1 1.406(5) . ?
C4 C13 1.418(6) . ?
C5 C6 1.409(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.417(6) . ?
C6 C11 1.423(6) . ?
C7 C8 1.367(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.406(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.360(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.415(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.403(6) . ?
C12 C13 1.360(5) . ?
C12 H12 0.9500 . ?
C13 N2 1.423(5) . ?
C14 N2 1.331(5) . ?
C14 C15 1.377(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.453(6) . ?
C15 C21 1.460(6) . ?
C16 O2 1.246(5) . ?
C16 C20 1.503(6) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 O3 1.219(5) . ?
C18 C19 1.505(6) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 O4 1.229(5) . ?
C21 C22 1.496(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C31 O31 1.246(5) . ?
C31 C32 1.466(6) . ?
C31 C47 1.491(6) . ?
C32 C33 1.387(6) . ?
C32 C48 1.452(6) . ?
C33 N31 1.322(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.352(6) . ?
C34 C43 1.416(6) . ?
C34 N31 1.422(5) . ?
C35 C36 1.403(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.404(5) . ?
C36 C41 1.408(5) . ?
C37 C38 1.362(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.393(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.363(6) . ?
C39 H39 0.9500 . ?
C40 C41 1.410(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.405(5) . ?
C42 C43 1.366(6) . ?
C42 H42 0.9500 . ?
C43 N32 1.405(5) . ?
C44 N32 1.329(5) . ?
C44 C45 1.377(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.458(6) . ?
C45 C51 1.479(6) . ?
C46 O32 1.248(5) . ?
C46 C50 1.496(6) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 O33 1.229(5) . ?
C48 C49 1.506(6) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 O34 1.222(5) . ?
C51 C52 1.504(6) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C61 O61 1.433(5) . ?
C61 C62 1.491(6) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 O61 1.421(5) 2_676 ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
N1 H1 0.8800 . ?
N2 H2 0.8800 . ?
N31 H31 0.8800 . ?
N32 H32 0.8800 . ?
O61 C62 1.421(5) 2_676 ?

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
O1 C1 C2 120.4(4) . . ?
O1 C1 C17 117.7(4) . . ?
C2 C1 C17 121.9(4) . . ?
C3 C2 C1 119.9(4) . . ?
C3 C2 C18 117.9(4) . . ?
C1 C2 C18 122.1(3) . . ?
N1 C3 C2 124.2(4) . . ?
N1 C3 H3 117.9 . . ?
C2 C3 H3 117.9 . . ?
C5 C4 N1 123.7(4) . . ?
C5 C4 C13 119.5(4) . . ?
N1 C4 C13 116.7(3) . . ?
C4 C5 C6 121.0(4) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C7 121.7(4) . . ?
C5 C6 C11 119.1(4) . . ?
C7 C6 C11 119.2(4) . . ?
C8 C7 C6 120.3(4) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C7 C8 C9 120.4(4) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C10 C9 C8 120.7(4) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C11 120.8(4) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C12 C11 C10 122.7(4) . . ?
C12 C11 C6 118.8(4) . . ?
C10 C11 C6 118.6(4) . . ?
C13 C12 C11 120.9(4) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C12 C13 C4 120.7(4) . . ?
C12 C13 N2 121.7(4) . . ?
C4 C13 N2 117.6(3) . . ?
N2 C14 C15 125.0(4) . . ?
N2 C14 H14 117.5 . . ?
C15 C14 H14 117.5 . . ?
C14 C15 C16 119.9(4) . . ?
C14 C15 C21 117.1(4) . . ?
C16 C15 C21 123.0(4) . . ?
O2 C16 C15 119.7(4) . . ?
O2 C16 C20 117.7(4) . . ?
C15 C16 C20 122.6(4) . . ?
C1 C17 H17A 109.5 . . ?
C1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O3 C18 C2 121.7(4) . . ?
O3 C18 C19 118.8(4) . . ?
C2 C18 C19 119.5(4) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O4 C21 C15 122.8(4) . . ?
O4 C21 C22 118.1(4) . . ?
C15 C21 C22 119.1(4) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O31 C31 C32 119.8(4) . . ?
O31 C31 C47 117.4(4) . . ?
C32 C31 C47 122.8(4) . . ?
C33 C32 C48 116.8(4) . . ?
C33 C32 C31 119.0(4) . . ?
C48 C32 C31 124.1(4) . . ?
N31 C33 C32 125.8(4) . . ?
N31 C33 H33 117.1 . . ?
C32 C33 H33 117.1 . . ?
C35 C34 C43 121.3(4) . . ?
C35 C34 N31 120.6(4) . . ?
C43 C34 N31 118.1(4) . . ?
C34 C35 C36 120.7(4) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 H35 119.6 . . ?
C35 C36 C37 122.1(4) . . ?
C35 C36 C41 118.9(4) . . ?
C37 C36 C41 119.0(4) . . ?
C38 C37 C36 120.7(4) . . ?
C38 C37 H37 119.7 . . ?
C36 C37 H37 119.7 . . ?
C37 C38 C39 120.6(4) . . ?
C37 C38 H38 119.7 . . ?
C39 C38 H38 119.7 . . ?
C40 C39 C38 120.2(4) . . ?
C40 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
C39 C40 C41 120.6(4) . . ?
C39 C40 H40 119.7 . . ?
C41 C40 H40 119.7 . . ?
C42 C41 C36 119.0(4) . . ?
C42 C41 C40 121.9(4) . . ?
C36 C41 C40 118.9(4) . . ?
C43 C42 C41 121.6(4) . . ?
C43 C42 H42 119.2 . . ?
C41 C42 H42 119.2 . . ?
C42 C43 N32 123.9(4) . . ?
C42 C43 C34 118.4(4) . . ?
N32 C43 C34 117.7(4) . . ?
N32 C44 C45 125.0(4) . . ?
N32 C44 H44 117.5 . . ?
C45 C44 H44 117.5 . . ?
C44 C45 C46 120.4(4) . . ?
C44 C45 C51 117.4(4) . . ?
C46 C45 C51 122.2(4) . . ?
O32 C46 C45 119.6(4) . . ?
O32 C46 C50 117.4(4) . . ?
C45 C46 C50 123.0(4) . . ?
C31 C47 H47A 109.5 . . ?
C31 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C31 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O33 C48 C32 121.5(4) . . ?
O33 C48 C49 118.3(4) . . ?
C32 C48 C49 120.2(4) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C46 C50 H50A 109.5 . . ?
C46 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C46 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O34 C51 C45 122.1(4) . . ?
O34 C51 C52 118.5(4) . . ?
C45 C51 C52 119.4(4) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O61 C61 C62 110.5(4) . . ?
O61 C61 H61A 109.5 . . ?
C62 C61 H61A 109.5 . . ?
O61 C61 H61B 109.5 . . ?
C62 C61 H61B 109.5 . . ?
H61A C61 H61B 108.1 . . ?
O61 C62 C61 111.4(4) 2_676 . ?
O61 C62 H62A 109.3 2_676 . ?
C61 C62 H62A 109.3 . . ?
O61 C62 H62B 109.3 2_676 . ?
C61 C62 H62B 109.3 . . ?
H62A C62 H62B 108.0 . . ?
C3 N1 C4 127.7(3) . . ?
C3 N1 H1 116.2 . . ?
C4 N1 H1 116.2 . . ?
C14 N2 C13 124.0(3) . . ?
C14 N2 H2 118.0 . . ?
C13 N2 H2 118.0 . . ?
C33 N31 C34 123.4(3) . . ?
C33 N31 H31 118.3 . . ?
C34 N31 H31 118.3 . . ?
C44 N32 C43 127.2(4) . . ?
C44 N32 H32 116.4 . . ?
C43 N32 H32 116.4 . . ?
C62 O61 C61 109.8(3) 2_676 . ?

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 C3 -1.1(6) . . . . ?
C17 C1 C2 C3 177.3(4) . . . . ?
O1 C1 C2 C18 175.3(4) . . . . ?
C17 C1 C2 C18 -6.3(6) . . . . ?
C1 C2 C3 N1 2.3(6) . . . . ?
C18 C2 C3 N1 -174.3(4) . . . . ?
N1 C4 C5 C6 177.7(4) . . . . ?
C13 C4 C5 C6 -1.0(6) . . . . ?
C4 C5 C6 C7 179.4(4) . . . . ?
C4 C5 C6 C11 -0.6(6) . . . . ?
C5 C6 C7 C8 178.8(4) . . . . ?
C11 C6 C7 C8 -1.2(6) . . . . ?
C6 C7 C8 C9 -0.1(6) . . . . ?
C7 C8 C9 C10 1.2(7) . . . . ?
C8 C9 C10 C11 -1.1(6) . . . . ?
C9 C10 C11 C12 179.1(4) . . . . ?
C9 C10 C11 C6 -0.2(6) . . . . ?
C5 C6 C11 C12 2.0(6) . . . . ?
C7 C6 C11 C12 -178.0(4) . . . . ?
C5 C6 C11 C10 -178.6(4) . . . . ?
C7 C6 C11 C10 1.4(6) . . . . ?
C10 C11 C12 C13 179.0(4) . . . . ?
C6 C11 C12 C13 -1.7(6) . . . . ?
C11 C12 C13 C4 0.0(6) . . . . ?
C11 C12 C13 N2 176.2(4) . . . . ?
C5 C4 C13 C12 1.4(6) . . . . ?
N1 C4 C13 C12 -177.5(4) . . . . ?
C5 C4 C13 N2 -175.0(4) . . . . ?
N1 C4 C13 N2 6.2(5) . . . . ?
N2 C14 C15 C16 3.1(7) . . . . ?
N2 C14 C15 C21 -178.4(4) . . . . ?
C14 C15 C16 O2 -3.9(6) . . . . ?
C21 C15 C16 O2 177.7(4) . . . . ?
C14 C15 C16 C20 174.1(4) . . . . ?
C21 C15 C16 C20 -4.3(7) . . . . ?
C3 C2 C18 O3 155.4(4) . . . . ?
C1 C2 C18 O3 -21.1(7) . . . . ?
C3 C2 C18 C19 -23.1(6) . . . . ?
C1 C2 C18 C19 160.4(4) . . . . ?
C14 C15 C21 O4 -170.2(4) . . . . ?
C16 C15 C21 O4 8.2(7) . . . . ?
C14 C15 C21 C22 9.4(6) . . . . ?
C16 C15 C21 C22 -172.1(4) . . . . ?
O31 C31 C32 C33 -3.5(6) . . . . ?
C47 C31 C32 C33 176.1(4) . . . . ?
O31 C31 C32 C48 179.6(4) . . . . ?
C47 C31 C32 C48 -0.8(7) . . . . ?
C48 C32 C33 N31 179.7(4) . . . . ?
C31 C32 C33 N31 2.5(6) . . . . ?
C43 C34 C35 C36 1.3(6) . . . . ?
N31 C34 C35 C36 -178.4(4) . . . . ?
C34 C35 C36 C37 177.3(4) . . . . ?
C34 C35 C36 C41 -3.0(6) . . . . ?
C35 C36 C37 C38 -177.4(4) . . . . ?
C41 C36 C37 C38 2.8(6) . . . . ?
C36 C37 C38 C39 -2.6(7) . . . . ?
C37 C38 C39 C40 0.4(7) . . . . ?
C38 C39 C40 C41 1.4(7) . . . . ?
C35 C36 C41 C42 2.5(6) . . . . ?
C37 C36 C41 C42 -177.8(4) . . . . ?
C35 C36 C41 C40 179.3(4) . . . . ?
C37 C36 C41 C40 -1.0(6) . . . . ?
C39 C40 C41 C42 175.6(4) . . . . ?
C39 C40 C41 C36 -1.1(6) . . . . ?
C36 C41 C42 C43 -0.4(6) . . . . ?
C40 C41 C42 C43 -177.1(4) . . . . ?
C41 C42 C43 N32 177.2(4) . . . . ?
C41 C42 C43 C34 -1.2(6) . . . . ?
C35 C34 C43 C42 0.8(6) . . . . ?
N31 C34 C43 C42 -179.5(4) . . . . ?
C35 C34 C43 N32 -177.8(4) . . . . ?
N31 C34 C43 N32 1.9(5) . . . . ?
N32 C44 C45 C46 0.8(6) . . . . ?
N32 C44 C45 C51 -178.3(4) . . . . ?
C44 C45 C46 O32 -0.4(6) . . . . ?
C51 C45 C46 O32 178.7(4) . . . . ?
C44 C45 C46 C50 178.0(4) . . . . ?
C51 C45 C46 C50 -2.9(6) . . . . ?
C33 C32 C48 O33 -174.2(4) . . . . ?
C31 C32 C48 O33 2.7(7) . . . . ?
C33 C32 C48 C49 4.5(6) . . . . ?
C31 C32 C48 C49 -178.5(4) . . . . ?
C44 C45 C51 O34 172.0(4) . . . . ?
C46 C45 C51 O34 -7.1(6) . . . . ?
C44 C45 C51 C52 -6.0(6) . . . . ?
C46 C45 C51 C52 174.9(4) . . . . ?
O61 C61 C62 O61 57.7(5) . . . 2_676 ?
C2 C3 N1 C4 177.6(4) . . . . ?
C5 C4 N1 C3 12.2(6) . . . . ?
C13 C4 N1 C3 -169.1(4) . . . . ?
C15 C14 N2 C13 -169.2(4) . . . . ?
C12 C13 N2 C14 40.3(6) . . . . ?
C4 C13 N2 C14 -143.4(4) . . . . ?
C32 C33 N31 C34 -167.7(4) . . . . ?
C35 C34 N31 C33 40.2(6) . . . . ?
C43 C34 N31 C33 -139.5(4) . . . . ?
C45 C44 N32 C43 179.1(4) . . . . ?
C42 C43 N32 C44 6.7(6) . . . . ?
C34 C43 N32 C44 -174.8(4) . . . . ?
C62 C61 O61 C62 -56.7(5) . . . 2_676 ?

_refine_diff_density_max         0.329
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.062


####################################################################### 
# 
# 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_rv201
_database_code_depnum_ccdc_archive 'CCDC 1040380'
_audit_update_record             
;
2015-08-07 deposited with the CCDC.
2015-09-22 downloaded from the CCDC.
;
_audit_creation_date             2014-07-11
_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            '[FeL20i(py)2].py'
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H35 Fe N5 O6'
_chemical_formula_sum            'C37 H35 Fe N5 O6'
_chemical_formula_weight         701.55

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   28.083(5)
_cell_length_b                   12.058(5)
_cell_length_c                   22.071(5)
_cell_angle_alpha                90
_cell_angle_beta                 112.568(5)
_cell_angle_gamma                90
_cell_volume                     6901(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    175(2)
_cell_measurement_reflns_used    1709
_cell_measurement_theta_min      2.7563
_cell_measurement_theta_max      16.6508


_exptl_crystal_description       platelet
_exptl_crystal_colour            orange-brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_F_000             2928
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.490
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.6003
_exptl_absorpt_correction_T_max  0.7441

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      175(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   'rotating anode generator'
_diffrn_source_type              'Bruker TXS'
_diffrn_measurement_method       'mix of omega and phi scans'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            27453
_diffrn_reflns_av_unetI/netI     0.0920
_diffrn_reflns_av_R_equivalents  0.1538
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.252
_diffrn_reflns_theta_max         17.31
_diffrn_reflns_theta_full        25.240
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.333
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.333
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.333
_reflns_number_total             4159
_reflns_number_gt                2763
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000

_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 Instrument Service v3.0.21'
_computing_cell_refinement       'APEX2 v2012.4-3 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.18C (Bruker AXS Inc., 2011)'
_computing_structure_solution    SIR97
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ORTEP-III
_computing_publication_material  PLATON

_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     
'w=1/[σ²(Fo²)+(0.1548P)²+38.2157P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4159
_refine_ls_number_parameters     403
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1359
_refine_ls_R_factor_gt           0.0788
_refine_ls_wR_factor_ref         0.2699
_refine_ls_wR_factor_gt          0.2073
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.081
_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
C101 C 0.4993(6) 0.5319(13) 0.1104(8) 0.032(5) Uiso 1 1 d . . . . .
C102 C 0.4974(6) 0.6361(13) 0.0802(7) 0.026(5) Uiso 1 1 d . . . . .
C103 C 0.4603(5) 0.7191(12) 0.0766(7) 0.022(4) Uiso 1 1 d . . . . .
H103 H 0.4603 0.7843 0.0525 0.026 Uiso 1 1 calc R U . . .
C104 C 0.3889(5) 0.7981(12) 0.0918(7) 0.017(4) Uiso 1 1 d . . . . .
C105 C 0.3732(6) 0.8701(12) 0.0390(8) 0.024(5) Uiso 1 1 d . . . . .
H105 H 0.3883 0.8642 0.0073 0.029 Uiso 1 1 calc R U . . .
C106 C 0.3356(5) 0.9519(12) 0.0311(7) 0.015(4) Uiso 1 1 d . . . . .
C107 C 0.3202(5) 1.0242(11) -0.0227(7) 0.020(4) Uiso 1 1 d . . . . .
H107 H 0.3353 1.0197 -0.0545 0.024 Uiso 1 1 calc R U . . .
C108 C 0.2828(6) 1.1022(12) -0.0285(8) 0.028(5) Uiso 1 1 d . . . . .
H108 H 0.2724 1.1526 -0.0643 0.034 Uiso 1 1 calc R U . . .
C109 C 0.2599(6) 1.1082(12) 0.0176(7) 0.025(5) Uiso 1 1 d . . . . .
H109 H 0.2342 1.1627 0.0126 0.030 Uiso 1 1 calc R U . . .
C110 C 0.2736(5) 1.0380(12) 0.0691(8) 0.021(4) Uiso 1 1 d . . . . .
H110 H 0.2571 1.0422 0.0994 0.026 Uiso 1 1 calc R U . . .
C111 C 0.3125(5) 0.9582(12) 0.0779(7) 0.016(4) Uiso 1 1 d . . . . .
C112 C 0.3280(5) 0.8842(11) 0.1307(7) 0.017(4) Uiso 1 1 d . . . . .
H112 H 0.3123 0.8892 0.1619 0.020 Uiso 1 1 calc R U . . .
C113 C 0.3649(5) 0.8046(11) 0.1391(7) 0.013(4) Uiso 1 1 d . . . . .
C114 C 0.3739(5) 0.7368(12) 0.2435(7) 0.012(4) Uiso 1 1 d . . . . .
H114 H 0.3622 0.8077 0.2507 0.014 Uiso 1 1 calc R U . . .
C115 C 0.3833(5) 0.6572(12) 0.2939(7) 0.012(4) Uiso 1 1 d . . . . .
C116 C 0.3969(6) 0.5489(12) 0.2885(8) 0.022(4) Uiso 1 1 d . . . . .
C117 C 0.5371(6) 0.4431(13) 0.1146(9) 0.048(5) Uiso 1 1 d . . . . .
H11A H 0.5289 0.3768 0.1345 0.072 Uiso 1 1 calc R U . . .
H11B H 0.5719 0.4686 0.1417 0.072 Uiso 1 1 calc R U . . .
H11C H 0.5353 0.4252 0.0705 0.072 Uiso 1 1 calc R U . . .
C118 C 0.5340(6) 0.6631(15) 0.0505(8) 0.034(5) Uiso 1 1 d . . . . .
C119 C 0.5642(8) 0.7957(17) -0.0038(10) 0.083(7) Uiso 1 1 d . . . . .
H11D H 0.6001 0.7881 0.0271 0.125 Uiso 1 1 calc R U . . .
H11E H 0.5576 0.8729 -0.0185 0.125 Uiso 1 1 calc R U . . .
H11F H 0.5582 0.7474 -0.0417 0.125 Uiso 1 1 calc R U . . .
C120 C 0.4044(7) 0.4618(14) 0.3405(9) 0.052(6) Uiso 1 1 d . . . . .
H12A H 0.4173 0.3935 0.3282 0.078 Uiso 1 1 calc R U . . .
H12B H 0.3713 0.4468 0.3443 0.078 Uiso 1 1 calc R U . . .
H12C H 0.4293 0.4885 0.3826 0.078 Uiso 1 1 calc R U . . .
C121 C 0.3736(6) 0.6969(13) 0.3496(8) 0.026(5) Uiso 1 1 d . . . . .
C122 C 0.3498(6) 0.8426(13) 0.4045(8) 0.033(5) Uiso 1 1 d . . . . .
H12D H 0.3246 0.7984 0.4148 0.050 Uiso 1 1 calc R U . . .
H12E H 0.3377 0.9193 0.3956 0.050 Uiso 1 1 calc R U . . .
H12F H 0.3831 0.8411 0.4419 0.050 Uiso 1 1 calc R U . . .
C123 C 0.3116(7) 0.4924(14) 0.1034(10) 0.052(6) Uiso 1 1 d . . . . .
H123 H 0.3100 0.5161 0.1436 0.063 Uiso 1 1 calc R U . . .
C124 C 0.2697(8) 0.4410(15) 0.0576(10) 0.060(6) Uiso 1 1 d . . . . .
H124 H 0.2388 0.4317 0.0652 0.073 Uiso 1 1 calc R U . . .
C125 C 0.2728(7) 0.4042(14) 0.0026(9) 0.049(6) Uiso 1 1 d . . . . .
H125 H 0.2440 0.3681 -0.0292 0.059 Uiso 1 1 calc R U . . .
C126 C 0.3167(7) 0.4174(13) -0.0093(9) 0.046(5) Uiso 1 1 d . . . . .
H126 H 0.3191 0.3909 -0.0486 0.055 Uiso 1 1 calc R U . . .
C127 C 0.3568(6) 0.4703(12) 0.0376(8) 0.026(5) Uiso 1 1 d . . . . .
H127 H 0.3878 0.4791 0.0304 0.031 Uiso 1 1 calc R U . . .
C128 C 0.5178(7) 0.7431(16) 0.2572(9) 0.051(6) Uiso 1 1 d . . . . .
H128 H 0.5007 0.8004 0.2272 0.062 Uiso 1 1 calc R U . . .
C129 C 0.5644(7) 0.7681(15) 0.3054(8) 0.044(5) Uiso 1 1 d . . . . .
H129 H 0.5789 0.8399 0.3077 0.053 Uiso 1 1 calc R U . . .
C130 C 0.5890(7) 0.6913(14) 0.3485(9) 0.043(5) Uiso 1 1 d . . . . .
H130 H 0.6209 0.7082 0.3831 0.051 Uiso 1 1 calc R U . . .
C131 C 0.5687(7) 0.5891(15) 0.3436(9) 0.055(6) Uiso 1 1 d . . . . .
H131 H 0.5865 0.5316 0.3730 0.066 Uiso 1 1 calc R U . . .
C132 C 0.5206(7) 0.5705(15) 0.2935(9) 0.049(6) Uiso 1 1 d . . . . .
H132 H 0.5054 0.4994 0.2910 0.059 Uiso 1 1 calc R U . . .
C201 C 0.1108(5) 0.4713(12) 0.3910(7) 0.017(4) Uiso 1 1 d . . . . .
C202 C 0.1215(5) 0.3579(11) 0.4061(7) 0.012(4) Uiso 1 1 d . . . . .
C203 C 0.1294(5) 0.2785(12) 0.3656(7) 0.015(4) Uiso 1 1 d . . . . .
H203 H 0.1383 0.2059 0.3830 0.018 Uiso 1 1 calc R U . . .
C204 C 0.1386(5) 0.2117(11) 0.2691(7) 0.010(4) Uiso 1 1 d . . . . .
C205 C 0.1741(5) 0.1310(11) 0.2959(8) 0.018(4) Uiso 1 1 d . . . . .
H205 H 0.1912 0.1280 0.3423 0.022 Uiso 1 1 calc R U . . .
C206 C 0.1866(5) 0.0511(11) 0.2576(7) 0.014(4) Uiso 1 1 d . . . . .
C207 C 0.2235(6) -0.0311(12) 0.2849(8) 0.029(5) Uiso 1 1 d . . . . .
H207 H 0.2415 -0.0349 0.3311 0.035 Uiso 1 1 calc R U . . .
C208 C 0.2338(6) -0.1067(12) 0.2450(8) 0.025(5) Uiso 1 1 d . . . . .
H208 H 0.2588 -0.1629 0.2641 0.030 Uiso 1 1 calc R U . . .
C209 C 0.2082(6) -0.1026(12) 0.1769(8) 0.026(5) Uiso 1 1 d . . . . .
H209 H 0.2158 -0.1554 0.1500 0.031 Uiso 1 1 calc R U . . .
C210 C 0.1718(5) -0.0213(11) 0.1489(8) 0.017(4) Uiso 1 1 d . . . . .
H210 H 0.1541 -0.0198 0.1025 0.021 Uiso 1 1 calc R U . . .
C211 C 0.1600(5) 0.0597(11) 0.1873(7) 0.010(4) Uiso 1 1 d . . . . .
C212 C 0.1243(5) 0.1436(11) 0.1601(7) 0.009(4) Uiso 1 1 d . . . . .
H212 H 0.1076 0.1492 0.1137 0.010 Uiso 1 1 calc R U . . .
C213 C 0.1126(5) 0.2190(11) 0.1995(7) 0.011(4) Uiso 1 1 d . . . . .
C214 C 0.0405(5) 0.3041(12) 0.1173(7) 0.019(4) Uiso 1 1 d . . . . .
H214 H 0.0372 0.2379 0.0926 0.023 Uiso 1 1 calc R U . . .
C215 C 0.0047(5) 0.3906(11) 0.0876(7) 0.011(4) Uiso 1 1 d . . . . .
C216 C 0.0061(6) 0.4942(12) 0.1151(8) 0.021(4) Uiso 1 1 d . . . . .
C217 C 0.1053(6) 0.5572(13) 0.4358(8) 0.043(5) Uiso 1 1 d . . . . .
H21A H 0.0953 0.6277 0.4122 0.064 Uiso 1 1 calc R U . . .
H21B H 0.1383 0.5665 0.4730 0.064 Uiso 1 1 calc R U . . .
H21C H 0.0788 0.5344 0.4519 0.064 Uiso 1 1 calc R U . . .
C218 C 0.1242(6) 0.3170(13) 0.4697(8) 0.024(4) Uiso 1 1 d . . . . .
C219 C 0.1430(6) 0.1705(12) 0.5450(7) 0.025(4) Uiso 1 1 d . . . . .
H21D H 0.1660 0.2141 0.5822 0.037 Uiso 1 1 calc R U . . .
H21E H 0.1548 0.0933 0.5497 0.037 Uiso 1 1 calc R U . . .
H21F H 0.1078 0.1734 0.5441 0.037 Uiso 1 1 calc R U . . .
C220 C -0.0311(6) 0.5865(12) 0.0853(8) 0.028(5) Uiso 1 1 d . . . . .
H22A H -0.0648 0.5674 0.0863 0.043 Uiso 1 1 calc R U . . .
H22B H -0.0347 0.5977 0.0398 0.043 Uiso 1 1 calc R U . . .
H22C H -0.0183 0.6547 0.1104 0.043 Uiso 1 1 calc R U . . .
C221 C -0.0347(6) 0.3676(13) 0.0234(8) 0.025(5) Uiso 1 1 d . . . . .
C222 C -0.0719(6) 0.2288(14) -0.0584(8) 0.042(5) Uiso 1 1 d . . . . .
H22D H -0.1066 0.2283 -0.0577 0.062 Uiso 1 1 calc R U . . .
H22E H -0.0639 0.1549 -0.0705 0.062 Uiso 1 1 calc R U . . .
H22F H -0.0705 0.2832 -0.0907 0.062 Uiso 1 1 calc R U . . .
C223 C 0.1539(6) 0.5372(12) 0.1758(8) 0.025(5) Uiso 1 1 d . . . . .
H223 H 0.1231 0.5256 0.1384 0.030 Uiso 1 1 calc R U . . .
C224 C 0.1956(6) 0.5818(12) 0.1677(8) 0.031(5) Uiso 1 1 d . . . . .
H224 H 0.1942 0.5998 0.1252 0.037 Uiso 1 1 calc R U . . .
C225 C 0.2396(6) 0.6002(12) 0.2219(8) 0.029(5) Uiso 1 1 d . . . . .
H225 H 0.2691 0.6297 0.2164 0.034 Uiso 1 1 calc R U . . .
C226 C 0.2421(6) 0.5772(12) 0.2835(8) 0.033(5) Uiso 1 1 d . . . . .
H226 H 0.2723 0.5925 0.3211 0.040 Uiso 1 1 calc R U . . .
C227 C 0.1983(6) 0.5301(12) 0.2888(8) 0.033(5) Uiso 1 1 d . . . . .
H227 H 0.1990 0.5128 0.3312 0.040 Uiso 1 1 calc R U . . .
C228 C -0.0100(6) 0.2843(14) 0.2434(8) 0.033(5) Uiso 1 1 d . . . . .
H228 H 0.0050 0.2286 0.2260 0.040 Uiso 1 1 calc R U . . .
C229 C -0.0548(6) 0.2590(15) 0.2515(8) 0.046(5) Uiso 1 1 d . . . . .
H229 H -0.0690 0.1866 0.2413 0.055 Uiso 1 1 calc R U . . .
C230 C -0.0785(6) 0.3356(14) 0.2736(8) 0.037(5) Uiso 1 1 d . . . . .
H230 H -0.1098 0.3198 0.2790 0.044 Uiso 1 1 calc R U . . .
C231 C -0.0567(7) 0.4339(16) 0.2875(9) 0.053(6) Uiso 1 1 d . . . . .
H231 H -0.0728 0.4908 0.3027 0.064 Uiso 1 1 calc R U . . .
C232 C -0.0105(7) 0.4560(16) 0.2805(9) 0.053(6) Uiso 1 1 d . . . . .
H232 H 0.0045 0.5274 0.2920 0.063 Uiso 1 1 calc R U . . .
C303 C 0.1584(8) 0.8596(16) 0.3988(10) 0.065(6) Uiso 1 1 d . . . . .
H303 H 0.1352 0.8992 0.3622 0.078 Uiso 1 1 calc R U . . .
C304 C 0.1591(8) 0.8784(16) 0.4589(10) 0.063(6) Uiso 1 1 d . . . . .
H304 H 0.1341 0.9280 0.4627 0.076 Uiso 1 1 calc R U . . .
C305 C 0.2247(9) 0.7642(19) 0.5035(12) 0.087(8) Uiso 1 1 d . . . . .
H305 H 0.2508 0.7328 0.5411 0.105 Uiso 1 1 calc R U . . .
C306 C 0.1907(8) 0.7847(16) 0.3905(11) 0.068(7) Uiso 1 1 d . . . . .
H306 H 0.1896 0.7685 0.3478 0.081 Uiso 1 1 calc R U . . .
C307 C 0.2240(8) 0.7338(18) 0.4424(11) 0.074(7) Uiso 1 1 d . . . . .
H307 H 0.2467 0.6786 0.4382 0.089 Uiso 1 1 calc R U . . .
C501 C 0.3366(8) 0.1582(17) 0.3140(11) 0.066(6) Uiso 1 1 d . . . . .
H501 H 0.3624 0.1115 0.3434 0.079 Uiso 1 1 calc R U . . .
C503 C 0.2734(7) 0.2831(15) 0.2961(10) 0.055(6) Uiso 1 1 d . . . . .
H503 H 0.2530 0.3298 0.3112 0.066 Uiso 1 1 calc R U . . .
C504 C 0.2661(8) 0.2876(17) 0.2328(11) 0.069(7) Uiso 1 1 d . . . . .
H504 H 0.2398 0.3331 0.2032 0.083 Uiso 1 1 calc R U . . .
C505 C 0.2966(9) 0.227(2) 0.2117(13) 0.097(8) Uiso 1 1 d . . . . .
H505 H 0.2928 0.2314 0.1671 0.116 Uiso 1 1 calc R U . . .
C506 C 0.3323(9) 0.160(2) 0.2529(12) 0.091(8) Uiso 1 1 d . . . . .
H506 H 0.3538 0.1157 0.2383 0.109 Uiso 1 1 calc R U . . .
Fe1 Fe 0.42119(9) 0.59349(18) 0.16814(11) 0.0219(8) Uani 1 1 d . . . . .
Fe2 Fe 0.08759(8) 0.43059(17) 0.24680(10) 0.0174(8) Uani 1 1 d . . . . .
N101 N 0.4253(4) 0.7139(9) 0.1041(6) 0.016(3) Uiso 1 1 d . . . . .
N102 N 0.3797(4) 0.7225(9) 0.1879(6) 0.016(3) Uiso 1 1 d . . . . .
N103 N 0.3551(5) 0.5102(10) 0.0925(6) 0.030(4) Uiso 1 1 d . . . . .
N104 N 0.4945(5) 0.6461(10) 0.2490(6) 0.027(4) Uiso 1 1 d . . . . .
N201 N 0.0777(4) 0.3075(9) 0.1759(6) 0.015(3) Uiso 1 1 d . . . . .
N202 N 0.1256(4) 0.2955(9) 0.3045(6) 0.013(3) Uiso 1 1 d . . . . .
N203 N 0.0133(5) 0.3806(10) 0.2582(6) 0.025(4) Uiso 1 1 d . . . . .
N204 N 0.1556(4) 0.5088(9) 0.2367(6) 0.018(3) Uiso 1 1 d . . . . .
N302 N 0.1921(7) 0.8328(15) 0.5134(9) 0.081(6) Uiso 1 1 d . . . . .
N502 N 0.3074(6) 0.2172(13) 0.3390(8) 0.063(5) Uiso 1 1 d . . . . .
O101 O 0.4682(4) 0.5033(8) 0.1376(5) 0.029(3) Uiso 1 1 d . . . . .
O102 O 0.4054(4) 0.5134(8) 0.2386(5) 0.030(3) Uiso 1 1 d . . . . .
O103 O 0.5652(4) 0.5976(10) 0.0445(6) 0.051(4) Uiso 1 1 d . . . . .
O104 O 0.5293(4) 0.7637(10) 0.0290(6) 0.053(4) Uiso 1 1 d . . . . .
O105 O 0.3835(5) 0.6409(10) 0.3997(6) 0.062(4) Uiso 1 1 d . . . . .
O106 O 0.3559(4) 0.7972(8) 0.3478(5) 0.026(3) Uiso 1 1 d . . . . .
O201 O 0.0416(4) 0.5221(8) 0.1712(5) 0.023(3) Uiso 1 1 d . . . . .
O202 O 0.1053(3) 0.5074(7) 0.3336(5) 0.020(3) Uiso 1 1 d . . . . .
O203 O -0.0659(4) 0.4317(8) -0.0131(5) 0.028(3) Uiso 1 1 d . . . . .
O204 O -0.0344(4) 0.2584(9) 0.0065(5) 0.037(3) Uiso 1 1 d . . . . .
O205 O 0.1435(3) 0.2149(8) 0.4856(5) 0.022(3) Uiso 1 1 d . . . . .
O206 O 0.1102(4) 0.3680(9) 0.5084(5) 0.041(3) Uiso 1 1 d . . . . .


_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
C101 O101 1.283(16) . ?
C101 C102 1.41(2) . ?
C101 C117 1.49(2) . ?
C102 C103 1.426(19) . ?
C102 C118 1.45(2) . ?
C103 N101 1.338(16) . ?
C103 H103 0.9500 . ?
C104 C105 1.382(18) . ?
C104 N101 1.392(16) . ?
C104 C113 1.446(19) . ?
C105 C106 1.407(18) . ?
C105 H105 0.9500 . ?
C106 C107 1.401(18) . ?
C106 C111 1.417(19) . ?
C107 C108 1.379(19) . ?
C107 H107 0.9500 . ?
C108 C109 1.399(19) . ?
C108 H108 0.9500 . ?
C109 C110 1.350(18) . ?
C109 H109 0.9500 . ?
C110 C111 1.412(18) . ?
C110 H110 0.9500 . ?
C111 C112 1.398(18) . ?
C112 C113 1.373(18) . ?
C112 H112 0.9500 . ?
C113 N102 1.402(16) . ?
C114 N102 1.309(15) . ?
C114 C115 1.415(18) . ?
C114 H114 0.9500 . ?
C115 C116 1.378(19) . ?
C115 C121 1.438(19) . ?
C116 O102 1.288(16) . ?
C116 C120 1.51(2) . ?
C117 H11A 0.9800 . ?
C117 H11B 0.9800 . ?
C117 H11C 0.9800 . ?
C118 O103 1.224(17) . ?
C118 O104 1.289(17) . ?
C119 O104 1.48(2) . ?
C119 H11D 0.9800 . ?
C119 H11E 0.9800 . ?
C119 H11F 0.9800 . ?
C120 H12A 0.9800 . ?
C120 H12B 0.9800 . ?
C120 H12C 0.9800 . ?
C121 O105 1.233(16) . ?
C121 O106 1.304(16) . ?
C122 O106 1.434(16) . ?
C122 H12D 0.9800 . ?
C122 H12E 0.9800 . ?
C122 H12F 0.9800 . ?
C123 N103 1.348(19) . ?
C123 C124 1.37(2) . ?
C123 H123 0.9500 . ?
C124 C125 1.33(2) . ?
C124 H124 0.9500 . ?
C125 C126 1.36(2) . ?
C125 H125 0.9500 . ?
C126 C127 1.36(2) . ?
C126 H126 0.9500 . ?
C127 N103 1.322(17) . ?
C127 H127 0.9500 . ?
C128 N104 1.319(19) . ?
C128 C129 1.37(2) . ?
C128 H128 0.9500 . ?
C129 C130 1.32(2) . ?
C129 H129 0.9500 . ?
C130 C131 1.34(2) . ?
C130 H130 0.9500 . ?
C131 C132 1.40(2) . ?
C131 H131 0.9500 . ?
C132 N104 1.334(18) . ?
C132 H132 0.9500 . ?
C201 O202 1.291(15) . ?
C201 C202 1.413(18) . ?
C201 C217 1.480(19) . ?
C202 C203 1.385(18) . ?
C202 C218 1.462(19) . ?
C203 N202 1.326(16) . ?
C203 H203 0.9500 . ?
C204 C205 1.356(17) . ?
C204 N202 1.410(16) . ?
C204 C213 1.428(18) . ?
C205 C206 1.414(18) . ?
C205 H205 0.9500 . ?
C206 C207 1.393(19) . ?
C206 C211 1.444(18) . ?
C207 C208 1.372(19) . ?
C207 H207 0.9500 . ?
C208 C209 1.396(19) . ?
C208 H208 0.9500 . ?
C209 C210 1.379(18) . ?
C209 H209 0.9500 . ?
C210 C211 1.413(18) . ?
C210 H210 0.9500 . ?
C211 C212 1.389(17) . ?
C212 C213 1.381(17) . ?
C212 H212 0.9500 . ?
C213 N201 1.407(16) . ?
C214 N201 1.315(16) . ?
C214 C215 1.421(18) . ?
C214 H214 0.9500 . ?
C215 C216 1.384(18) . ?
C215 C221 1.451(19) . ?
C216 O201 1.302(15) . ?
C216 C220 1.495(19) . ?
C217 H21A 0.9800 . ?
C217 H21B 0.9800 . ?
C217 H21C 0.9800 . ?
C218 O206 1.232(16) . ?
C218 O205 1.336(16) . ?
C219 O205 1.421(15) . ?
C219 H21D 0.9800 . ?
C219 H21E 0.9800 . ?
C219 H21F 0.9800 . ?
C220 H22A 0.9800 . ?
C220 H22B 0.9800 . ?
C220 H22C 0.9800 . ?
C221 O203 1.213(16) . ?
C221 O204 1.369(16) . ?
C222 O204 1.461(17) . ?
C222 H22D 0.9800 . ?
C222 H22E 0.9800 . ?
C222 H22F 0.9800 . ?
C223 C224 1.360(19) . ?
C223 N204 1.370(17) . ?
C223 H223 0.9500 . ?
C224 C225 1.369(19) . ?
C224 H224 0.9500 . ?
C225 C226 1.362(19) . ?
C225 H225 0.9500 . ?
C226 C227 1.40(2) . ?
C226 H226 0.9500 . ?
C227 N204 1.329(17) . ?
C227 H227 0.9500 . ?
C228 N203 1.311(17) . ?
C228 C229 1.37(2) . ?
C228 H228 0.9500 . ?
C229 C230 1.34(2) . ?
C229 H229 0.9500 . ?
C230 C231 1.31(2) . ?
C230 H230 0.9500 . ?
C231 C232 1.39(2) . ?
C231 H231 0.9500 . ?
C232 N203 1.331(19) . ?
C232 H232 0.9500 . ?
C303 C304 1.34(2) . ?
C303 C306 1.34(2) . ?
C303 H303 0.9500 . ?
C304 N302 1.32(2) . ?
C304 H304 0.9500 . ?
C305 N302 1.31(2) . ?
C305 C307 1.39(3) . ?
C305 H305 0.9500 . ?
C306 C307 1.32(2) . ?
C306 H306 0.9500 . ?
C307 H307 0.9500 . ?
C501 C506 1.31(3) . ?
C501 N502 1.35(2) . ?
C501 H501 0.9500 . ?
C503 N502 1.32(2) . ?
C503 C504 1.33(2) . ?
C503 H503 0.9500 . ?
C504 C505 1.34(3) . ?
C504 H504 0.9500 . ?
C505 C506 1.33(3) . ?
C505 H505 0.9500 . ?
C506 H506 0.9500 . ?
Fe1 O101 2.016(10) . ?
Fe1 O102 2.018(10) . ?
Fe1 N101 2.061(12) . ?
Fe1 N102 2.088(11) . ?
Fe1 N103 2.205(13) . ?
Fe1 N104 2.237(13) . ?
Fe2 O201 2.004(10) . ?
Fe2 O202 2.012(10) . ?
Fe2 N202 2.091(11) . ?
Fe2 N201 2.097(11) . ?
Fe2 N204 2.218(11) . ?
Fe2 N203 2.275(12) . ?

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
O101 C101 C102 123.4(14) . . ?
O101 C101 C117 112.0(14) . . ?
C102 C101 C117 124.6(15) . . ?
C101 C102 C103 123.0(14) . . ?
C101 C102 C118 120.4(14) . . ?
C103 C102 C118 116.6(14) . . ?
N101 C103 C102 126.2(14) . . ?
N101 C103 H103 116.9 . . ?
C102 C103 H103 116.9 . . ?
C105 C104 N101 126.5(13) . . ?
C105 C104 C113 119.3(13) . . ?
N101 C104 C113 114.2(13) . . ?
C104 C105 C106 121.7(14) . . ?
C104 C105 H105 119.1 . . ?
C106 C105 H105 119.1 . . ?
C107 C106 C105 120.9(13) . . ?
C107 C106 C111 120.4(13) . . ?
C105 C106 C111 118.7(13) . . ?
C108 C107 C106 118.6(14) . . ?
C108 C107 H107 120.7 . . ?
C106 C107 H107 120.7 . . ?
C107 C108 C109 121.0(15) . . ?
C107 C108 H108 119.5 . . ?
C109 C108 H108 119.5 . . ?
C110 C109 C108 121.2(15) . . ?
C110 C109 H109 119.4 . . ?
C108 C109 H109 119.4 . . ?
C109 C110 C111 119.9(15) . . ?
C109 C110 H110 120.0 . . ?
C111 C110 H110 120.0 . . ?
C112 C111 C110 121.7(14) . . ?
C112 C111 C106 119.4(13) . . ?
C110 C111 C106 118.9(14) . . ?
C113 C112 C111 122.4(14) . . ?
C113 C112 H112 118.8 . . ?
C111 C112 H112 118.8 . . ?
C112 C113 N102 125.6(13) . . ?
C112 C113 C104 118.5(13) . . ?
N102 C113 C104 115.7(12) . . ?
N102 C114 C115 126.4(13) . . ?
N102 C114 H114 116.8 . . ?
C115 C114 H114 116.8 . . ?
C116 C115 C114 123.4(14) . . ?
C116 C115 C121 122.5(14) . . ?
C114 C115 C121 114.0(13) . . ?
O102 C116 C115 122.4(14) . . ?
O102 C116 C120 113.7(13) . . ?
C115 C116 C120 123.9(15) . . ?
C101 C117 H11A 109.5 . . ?
C101 C117 H11B 109.5 . . ?
H11A C117 H11B 109.5 . . ?
C101 C117 H11C 109.5 . . ?
H11A C117 H11C 109.5 . . ?
H11B C117 H11C 109.5 . . ?
O103 C118 O104 123.0(16) . . ?
O103 C118 C102 124.3(16) . . ?
O104 C118 C102 112.6(15) . . ?
O104 C119 H11D 109.5 . . ?
O104 C119 H11E 109.5 . . ?
H11D C119 H11E 109.5 . . ?
O104 C119 H11F 109.5 . . ?
H11D C119 H11F 109.5 . . ?
H11E C119 H11F 109.5 . . ?
C116 C120 H12A 109.5 . . ?
C116 C120 H12B 109.5 . . ?
H12A C120 H12B 109.5 . . ?
C116 C120 H12C 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
O105 C121 O106 119.1(15) . . ?
O105 C121 C115 122.3(15) . . ?
O106 C121 C115 118.6(15) . . ?
O106 C122 H12D 109.5 . . ?
O106 C122 H12E 109.5 . . ?
H12D C122 H12E 109.5 . . ?
O106 C122 H12F 109.5 . . ?
H12D C122 H12F 109.5 . . ?
H12E C122 H12F 109.5 . . ?
N103 C123 C124 121.5(18) . . ?
N103 C123 H123 119.2 . . ?
C124 C123 H123 119.2 . . ?
C125 C124 C123 119(2) . . ?
C125 C124 H124 120.5 . . ?
C123 C124 H124 120.5 . . ?
C124 C125 C126 121.3(19) . . ?
C124 C125 H125 119.3 . . ?
C126 C125 H125 119.3 . . ?
C127 C126 C125 116.9(18) . . ?
C127 C126 H126 121.5 . . ?
C125 C126 H126 121.5 . . ?
N103 C127 C126 124.0(16) . . ?
N103 C127 H127 118.0 . . ?
C126 C127 H127 118.0 . . ?
N104 C128 C129 125.4(18) . . ?
N104 C128 H128 117.3 . . ?
C129 C128 H128 117.3 . . ?
C130 C129 C128 119.2(18) . . ?
C130 C129 H129 120.4 . . ?
C128 C129 H129 120.4 . . ?
C129 C130 C131 119.9(18) . . ?
C129 C130 H130 120.1 . . ?
C131 C130 H130 120.1 . . ?
C130 C131 C132 117.5(18) . . ?
C130 C131 H131 121.3 . . ?
C132 C131 H131 121.3 . . ?
N104 C132 C131 124.4(17) . . ?
N104 C132 H132 117.8 . . ?
C131 C132 H132 117.8 . . ?
O202 C201 C202 119.4(13) . . ?
O202 C201 C217 114.6(13) . . ?
C202 C201 C217 126.0(14) . . ?
C203 C202 C201 126.1(14) . . ?
C203 C202 C218 115.1(13) . . ?
C201 C202 C218 118.7(13) . . ?
N202 C203 C202 125.4(13) . . ?
N202 C203 H203 117.3 . . ?
C202 C203 H203 117.3 . . ?
C205 C204 N202 125.1(13) . . ?
C205 C204 C213 120.0(13) . . ?
N202 C204 C213 114.8(12) . . ?
C204 C205 C206 122.5(14) . . ?
C204 C205 H205 118.7 . . ?
C206 C205 H205 118.7 . . ?
C207 C206 C205 122.7(14) . . ?
C207 C206 C211 120.5(14) . . ?
C205 C206 C211 116.7(13) . . ?
C208 C207 C206 120.0(15) . . ?
C208 C207 H207 120.0 . . ?
C206 C207 H207 120.0 . . ?
C207 C208 C209 121.2(15) . . ?
C207 C208 H208 119.4 . . ?
C209 C208 H208 119.4 . . ?
C210 C209 C208 119.7(15) . . ?
C210 C209 H209 120.1 . . ?
C208 C209 H209 120.1 . . ?
C209 C210 C211 121.7(14) . . ?
C209 C210 H210 119.2 . . ?
C211 C210 H210 119.2 . . ?
C212 C211 C210 122.7(13) . . ?
C212 C211 C206 120.5(13) . . ?
C210 C211 C206 116.8(12) . . ?
C213 C212 C211 120.9(13) . . ?
C213 C212 H212 119.5 . . ?
C211 C212 H212 119.5 . . ?
C212 C213 N201 124.5(13) . . ?
C212 C213 C204 119.3(12) . . ?
N201 C213 C204 116.1(12) . . ?
N201 C214 C215 125.8(14) . . ?
N201 C214 H214 117.1 . . ?
C215 C214 H214 117.1 . . ?
C216 C215 C214 124.4(13) . . ?
C216 C215 C221 118.9(13) . . ?
C214 C215 C221 116.7(13) . . ?
O201 C216 C215 122.2(13) . . ?
O201 C216 C220 112.2(12) . . ?
C215 C216 C220 125.6(14) . . ?
C201 C217 H21A 109.5 . . ?
C201 C217 H21B 109.5 . . ?
H21A C217 H21B 109.5 . . ?
C201 C217 H21C 109.5 . . ?
H21A C217 H21C 109.5 . . ?
H21B C217 H21C 109.5 . . ?
O206 C218 O205 118.9(14) . . ?
O206 C218 C202 125.7(14) . . ?
O205 C218 C202 115.4(14) . . ?
O205 C219 H21D 109.5 . . ?
O205 C219 H21E 109.5 . . ?
H21D C219 H21E 109.5 . . ?
O205 C219 H21F 109.5 . . ?
H21D C219 H21F 109.5 . . ?
H21E C219 H21F 109.5 . . ?
C216 C220 H22A 109.5 . . ?
C216 C220 H22B 109.5 . . ?
H22A C220 H22B 109.5 . . ?
C216 C220 H22C 109.5 . . ?
H22A C220 H22C 109.5 . . ?
H22B C220 H22C 109.5 . . ?
O203 C221 O204 120.7(14) . . ?
O203 C221 C215 127.7(14) . . ?
O204 C221 C215 111.6(13) . . ?
O204 C222 H22D 109.5 . . ?
O204 C222 H22E 109.5 . . ?
H22D C222 H22E 109.5 . . ?
O204 C222 H22F 109.5 . . ?
H22D C222 H22F 109.5 . . ?
H22E C222 H22F 109.5 . . ?
C224 C223 N204 121.3(15) . . ?
C224 C223 H223 119.4 . . ?
N204 C223 H223 119.4 . . ?
C223 C224 C225 119.0(16) . . ?
C223 C224 H224 120.5 . . ?
C225 C224 H224 120.5 . . ?
C226 C225 C224 121.5(16) . . ?
C226 C225 H225 119.3 . . ?
C224 C225 H225 119.3 . . ?
C225 C226 C227 117.1(16) . . ?
C225 C226 H226 121.4 . . ?
C227 C226 H226 121.4 . . ?
N204 C227 C226 122.3(16) . . ?
N204 C227 H227 118.9 . . ?
C226 C227 H227 118.9 . . ?
N203 C228 C229 124.2(16) . . ?
N203 C228 H228 117.9 . . ?
C229 C228 H228 117.9 . . ?
C230 C229 C228 120.2(17) . . ?
C230 C229 H229 119.9 . . ?
C228 C229 H229 119.9 . . ?
C231 C230 C229 117.2(18) . . ?
C231 C230 H230 121.4 . . ?
C229 C230 H230 121.4 . . ?
C230 C231 C232 121.1(19) . . ?
C230 C231 H231 119.5 . . ?
C232 C231 H231 119.5 . . ?
N203 C232 C231 122.3(18) . . ?
N203 C232 H232 118.8 . . ?
C231 C232 H232 118.8 . . ?
C304 C303 C306 120(2) . . ?
C304 C303 H303 120.1 . . ?
C306 C303 H303 120.1 . . ?
N302 C304 C303 125(2) . . ?
N302 C304 H304 117.7 . . ?
C303 C304 H304 117.7 . . ?
N302 C305 C307 125(2) . . ?
N302 C305 H305 117.4 . . ?
C307 C305 H305 117.4 . . ?
C307 C306 C303 119(2) . . ?
C307 C306 H306 120.5 . . ?
C303 C306 H306 120.5 . . ?
C306 C307 C305 117(2) . . ?
C306 C307 H307 121.3 . . ?
C305 C307 H307 121.3 . . ?
C506 C501 N502 126(2) . . ?
C506 C501 H501 117.2 . . ?
N502 C501 H501 117.2 . . ?
N502 C503 C504 124(2) . . ?
N502 C503 H503 118.2 . . ?
C504 C503 H503 118.2 . . ?
C503 C504 C505 119(2) . . ?
C503 C504 H504 120.7 . . ?
C505 C504 H504 120.7 . . ?
C506 C505 C504 121(3) . . ?
C506 C505 H505 119.7 . . ?
C504 C505 H505 119.7 . . ?
C501 C506 C505 117(3) . . ?
C501 C506 H506 121.3 . . ?
C505 C506 H506 121.3 . . ?
O101 Fe1 O102 111.4(4) . . ?
O101 Fe1 N101 86.2(4) . . ?
O102 Fe1 N101 162.2(4) . . ?
O101 Fe1 N102 164.1(4) . . ?
O102 Fe1 N102 83.7(4) . . ?
N101 Fe1 N102 78.5(5) . . ?
O101 Fe1 N103 88.3(4) . . ?
O102 Fe1 N103 89.7(4) . . ?
N101 Fe1 N103 93.1(5) . . ?
N102 Fe1 N103 97.0(5) . . ?
O101 Fe1 N104 84.3(4) . . ?
O102 Fe1 N104 85.9(4) . . ?
N101 Fe1 N104 94.1(5) . . ?
N102 Fe1 N104 92.2(4) . . ?
N103 Fe1 N104 169.3(5) . . ?
O201 Fe2 O202 112.6(4) . . ?
O201 Fe2 N202 162.1(4) . . ?
O202 Fe2 N202 84.0(4) . . ?
O201 Fe2 N201 84.8(4) . . ?
O202 Fe2 N201 161.9(4) . . ?
N202 Fe2 N201 78.1(5) . . ?
O201 Fe2 N204 89.2(4) . . ?
O202 Fe2 N204 89.6(4) . . ?
N202 Fe2 N204 97.7(4) . . ?
N201 Fe2 N204 95.6(4) . . ?
O201 Fe2 N203 85.0(4) . . ?
O202 Fe2 N203 85.4(4) . . ?
N202 Fe2 N203 90.1(4) . . ?
N201 Fe2 N203 91.7(4) . . ?
N204 Fe2 N203 170.2(4) . . ?
C103 N101 C104 119.3(12) . . ?
C103 N101 Fe1 126.0(10) . . ?
C104 N101 Fe1 114.7(9) . . ?
C114 N102 C113 121.3(12) . . ?
C114 N102 Fe1 125.0(10) . . ?
C113 N102 Fe1 112.9(9) . . ?
C127 N103 C123 117.2(14) . . ?
C127 N103 Fe1 123.0(11) . . ?
C123 N103 Fe1 119.7(11) . . ?
C128 N104 C132 113.7(15) . . ?
C128 N104 Fe1 128.1(12) . . ?
C132 N104 Fe1 118.1(11) . . ?
C214 N201 C213 121.2(12) . . ?
C214 N201 Fe2 125.7(10) . . ?
C213 N201 Fe2 112.8(9) . . ?
C203 N202 C204 121.1(11) . . ?
C203 N202 Fe2 124.3(10) . . ?
C204 N202 Fe2 113.6(9) . . ?
C228 N203 C232 114.9(14) . . ?
C228 N203 Fe2 126.9(11) . . ?
C232 N203 Fe2 118.2(11) . . ?
C227 N204 C223 118.8(13) . . ?
C227 N204 Fe2 121.3(10) . . ?
C223 N204 Fe2 119.9(10) . . ?
C305 N302 C304 114(2) . . ?
C503 N502 C501 114.2(18) . . ?
C101 O101 Fe1 131.4(10) . . ?
C116 O102 Fe1 132.0(9) . . ?
C118 O104 C119 115.6(14) . . ?
C121 O106 C122 120.0(12) . . ?
C216 O201 Fe2 131.6(9) . . ?
C201 O202 Fe2 132.3(9) . . ?
C221 O204 C222 115.2(12) . . ?
C218 O205 C219 116.3(12) . . ?

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
O101 C101 C102 C103 -1(2) . . . . ?
C117 C101 C102 C103 179.5(15) . . . . ?
O101 C101 C102 C118 179.8(14) . . . . ?
C117 C101 C102 C118 0(2) . . . . ?
C101 C102 C103 N101 5(2) . . . . ?
C118 C102 C103 N101 -175.7(14) . . . . ?
N101 C104 C105 C106 179.4(13) . . . . ?
C113 C104 C105 C106 2(2) . . . . ?
C104 C105 C106 C107 179.9(14) . . . . ?
C104 C105 C106 C111 -1(2) . . . . ?
C105 C106 C107 C108 179.3(13) . . . . ?
C111 C106 C107 C108 1(2) . . . . ?
C106 C107 C108 C109 -1(2) . . . . ?
C107 C108 C109 C110 0(2) . . . . ?
C108 C109 C110 C111 1(2) . . . . ?
C109 C110 C111 C112 179.8(14) . . . . ?
C109 C110 C111 C106 -2(2) . . . . ?
C107 C106 C111 C112 179.2(13) . . . . ?
C105 C106 C111 C112 1(2) . . . . ?
C107 C106 C111 C110 1(2) . . . . ?
C105 C106 C111 C110 -178.1(13) . . . . ?
C110 C111 C112 C113 178.5(13) . . . . ?
C106 C111 C112 C113 0(2) . . . . ?
C111 C112 C113 N102 -175.0(13) . . . . ?
C111 C112 C113 C104 1(2) . . . . ?
C105 C104 C113 C112 -1(2) . . . . ?
N101 C104 C113 C112 -179.2(12) . . . . ?
C105 C104 C113 N102 174.6(12) . . . . ?
N101 C104 C113 N102 -3.2(18) . . . . ?
N102 C114 C115 C116 -5(2) . . . . ?
N102 C114 C115 C121 179.8(13) . . . . ?
C114 C115 C116 O102 5(2) . . . . ?
C121 C115 C116 O102 180.0(13) . . . . ?
C114 C115 C116 C120 -176.8(14) . . . . ?
C121 C115 C116 C120 -2(2) . . . . ?
C101 C102 C118 O103 6(2) . . . . ?
C103 C102 C118 O103 -173.5(15) . . . . ?
C101 C102 C118 O104 -175.7(14) . . . . ?
C103 C102 C118 O104 5(2) . . . . ?
C116 C115 C121 O105 10(2) . . . . ?
C114 C115 C121 O105 -174.6(14) . . . . ?
C116 C115 C121 O106 -173.1(13) . . . . ?
C114 C115 C121 O106 2.5(19) . . . . ?
N103 C123 C124 C125 3(3) . . . . ?
C123 C124 C125 C126 0(3) . . . . ?
C124 C125 C126 C127 0(3) . . . . ?
C125 C126 C127 N103 -1(2) . . . . ?
N104 C128 C129 C130 -1(3) . . . . ?
C128 C129 C130 C131 2(3) . . . . ?
C129 C130 C131 C132 -3(3) . . . . ?
C130 C131 C132 N104 3(3) . . . . ?
O202 C201 C202 C203 3(2) . . . . ?
C217 C201 C202 C203 -176.2(14) . . . . ?
O202 C201 C202 C218 -176.0(12) . . . . ?
C217 C201 C202 C218 5(2) . . . . ?
C201 C202 C203 N202 -4(2) . . . . ?
C218 C202 C203 N202 175.6(13) . . . . ?
N202 C204 C205 C206 -177.9(12) . . . . ?
C213 C204 C205 C206 -1(2) . . . . ?
C204 C205 C206 C207 179.2(14) . . . . ?
C204 C205 C206 C211 1(2) . . . . ?
C205 C206 C207 C208 179.6(13) . . . . ?
C211 C206 C207 C208 -2(2) . . . . ?
C206 C207 C208 C209 1(2) . . . . ?
C207 C208 C209 C210 0(2) . . . . ?
C208 C209 C210 C211 1(2) . . . . ?
C209 C210 C211 C212 178.7(13) . . . . ?
C209 C210 C211 C206 -2.2(19) . . . . ?
C207 C206 C211 C212 -178.3(13) . . . . ?
C205 C206 C211 C212 0.3(19) . . . . ?
C207 C206 C211 C210 2.6(19) . . . . ?
C205 C206 C211 C210 -178.8(12) . . . . ?
C210 C211 C212 C213 177.7(13) . . . . ?
C206 C211 C212 C213 -1.3(19) . . . . ?
C211 C212 C213 N201 178.6(12) . . . . ?
C211 C212 C213 C204 1.3(19) . . . . ?
C205 C204 C213 C212 0(2) . . . . ?
N202 C204 C213 C212 177.2(12) . . . . ?
C205 C204 C213 N201 -177.9(12) . . . . ?
N202 C204 C213 N201 -0.3(17) . . . . ?
N201 C214 C215 C216 4(2) . . . . ?
N201 C214 C215 C221 -177.6(13) . . . . ?
C214 C215 C216 O201 1(2) . . . . ?
C221 C215 C216 O201 -177.1(13) . . . . ?
C214 C215 C216 C220 -179.5(14) . . . . ?
C221 C215 C216 C220 2(2) . . . . ?
C203 C202 C218 O206 -167.3(14) . . . . ?
C201 C202 C218 O206 12(2) . . . . ?
C203 C202 C218 O205 12.3(19) . . . . ?
C201 C202 C218 O205 -168.4(12) . . . . ?
C216 C215 C221 O203 6(2) . . . . ?
C214 C215 C221 O203 -172.9(15) . . . . ?
C216 C215 C221 O204 -173.1(13) . . . . ?
C214 C215 C221 O204 8.4(18) . . . . ?
N204 C223 C224 C225 -1(2) . . . . ?
C223 C224 C225 C226 -1(2) . . . . ?
C224 C225 C226 C227 2(2) . . . . ?
C225 C226 C227 N204 0(2) . . . . ?
N203 C228 C229 C230 2(3) . . . . ?
C228 C229 C230 C231 -1(3) . . . . ?
C229 C230 C231 C232 -1(3) . . . . ?
C230 C231 C232 N203 1(3) . . . . ?
C306 C303 C304 N302 4(3) . . . . ?
C304 C303 C306 C307 -3(3) . . . . ?
C303 C306 C307 C305 -2(3) . . . . ?
N302 C305 C307 C306 6(3) . . . . ?
N502 C503 C504 C505 -4(3) . . . . ?
C503 C504 C505 C506 2(3) . . . . ?
N502 C501 C506 C505 1(4) . . . . ?
C504 C505 C506 C501 -1(4) . . . . ?
C102 C103 N101 C104 -174.9(14) . . . . ?
C102 C103 N101 Fe1 8(2) . . . . ?
C105 C104 N101 C103 22(2) . . . . ?
C113 C104 N101 C103 -160.5(12) . . . . ?
C105 C104 N101 Fe1 -160.6(12) . . . . ?
C113 C104 N101 Fe1 17.0(15) . . . . ?
C115 C114 N102 C113 174.5(13) . . . . ?
C115 C114 N102 Fe1 -16.0(19) . . . . ?
C112 C113 N102 C114 -25(2) . . . . ?
C104 C113 N102 C114 159.0(13) . . . . ?
C112 C113 N102 Fe1 164.0(11) . . . . ?
C104 C113 N102 Fe1 -11.7(15) . . . . ?
C126 C127 N103 C123 3(2) . . . . ?
C126 C127 N103 Fe1 179.1(12) . . . . ?
C124 C123 N103 C127 -4(2) . . . . ?
C124 C123 N103 Fe1 180.0(13) . . . . ?
C129 C128 N104 C132 1(3) . . . . ?
C129 C128 N104 Fe1 -175.4(13) . . . . ?
C131 C132 N104 C128 -2(2) . . . . ?
C131 C132 N104 Fe1 174.9(13) . . . . ?
C215 C214 N201 C213 -176.9(13) . . . . ?
C215 C214 N201 Fe2 10(2) . . . . ?
C212 C213 N201 C214 24(2) . . . . ?
C204 C213 N201 C214 -158.1(13) . . . . ?
C212 C213 N201 Fe2 -161.6(11) . . . . ?
C204 C213 N201 Fe2 15.8(14) . . . . ?
C202 C203 N202 C204 174.7(13) . . . . ?
C202 C203 N202 Fe2 -17.8(19) . . . . ?
C205 C204 N202 C203 -29(2) . . . . ?
C213 C204 N202 C203 153.3(12) . . . . ?
C205 C204 N202 Fe2 162.0(11) . . . . ?
C213 C204 N202 Fe2 -15.4(14) . . . . ?
C229 C228 N203 C232 -2(2) . . . . ?
C229 C228 N203 Fe2 179.9(12) . . . . ?
C231 C232 N203 C228 0(2) . . . . ?
C231 C232 N203 Fe2 178.4(13) . . . . ?
C226 C227 N204 C223 -2(2) . . . . ?
C226 C227 N204 Fe2 178.6(11) . . . . ?
C224 C223 N204 C227 3(2) . . . . ?
C224 C223 N204 Fe2 -177.7(11) . . . . ?
C307 C305 N302 C304 -4(3) . . . . ?
C303 C304 N302 C305 -1(3) . . . . ?
C504 C503 N502 C501 3(3) . . . . ?
C506 C501 N502 C503 -2(3) . . . . ?
C102 C101 O101 Fe1 -17(2) . . . . ?
C117 C101 O101 Fe1 162.8(10) . . . . ?
C115 C116 O102 Fe1 18(2) . . . . ?
C120 C116 O102 Fe1 -160.5(10) . . . . ?
O103 C118 O104 C119 0(2) . . . . ?
C102 C118 O104 C119 -178.1(14) . . . . ?
O105 C121 O106 C122 2(2) . . . . ?
C115 C121 O106 C122 -174.9(12) . . . . ?
C215 C216 O201 Fe2 -22(2) . . . . ?
C220 C216 O201 Fe2 158.3(9) . . . . ?
C202 C201 O202 Fe2 21.7(19) . . . . ?
C217 C201 O202 Fe2 -158.9(10) . . . . ?
O203 C221 O204 C222 3(2) . . . . ?
C215 C221 O204 C222 -178.2(12) . . . . ?
O206 C218 O205 C219 4.0(19) . . . . ?
C202 C218 O205 C219 -175.7(12) . . . . ?

_refine_diff_density_max         0.784
_refine_diff_density_min         -0.616
_refine_diff_density_rms         0.145

