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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_SOS283
_database_code_depnum_ccdc_archive 'CCDC 1527569'
_audit_update_record             
;
2017-01-16 deposited with the CCDC.
2017-06-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C66 H58 Fe2 N4 O2'
_chemical_formula_weight         1050.86

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 '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                   9.9444(3)
_cell_length_b                   11.1804(3)
_cell_length_c                   23.4759(9)
_cell_angle_alpha                91.103(3)
_cell_angle_beta                 90.102(3)
_cell_angle_gamma                93.933(3)
_cell_volume                     2603.46(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    11379
_cell_measurement_theta_min      3.7520
_cell_measurement_theta_max      73.3660

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_F_000             1100
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2563
_exptl_crystal_size_mid          0.1763
_exptl_crystal_size_min          0.1115
_exptl_absorpt_coefficient_mu    4.861
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.59334
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.1725
_diffrn_reflns_number            38202
_diffrn_reflns_av_unetI/netI     0.0528
_diffrn_reflns_av_R_equivalents  0.0682
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.766
_diffrn_reflns_theta_max         73.511
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10232
_reflns_number_gt                7920
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1244P)²+2.2638P] 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         10232
_refine_ls_number_parameters     669
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0944
_refine_ls_R_factor_gt           0.0748
_refine_ls_wR_factor_ref         0.2190
_refine_ls_wR_factor_gt          0.2001
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.55041(6) 0.00425(5) 0.18483(3) 0.03417(18) Uani 1 1 d . . . . .
Fe2 Fe -0.04577(7) 0.04181(6) 0.68210(3) 0.0429(2) Uani 1 1 d . . . . .
O1 O 0.0032(3) -0.1903(2) 0.07352(12) 0.0420(6) Uani 1 1 d . . . . .
O2 O 0.4549(4) -0.1794(3) 0.57810(15) 0.0615(9) Uani 1 1 d . . . . .
N1 N -0.0100(3) 0.3501(3) 0.05792(15) 0.0385(7) Uani 1 1 d . . . . .
N2 N -0.3611(4) 0.2492(3) 0.04650(17) 0.0480(8) Uani 1 1 d . . . . .
N3 N 0.6668(5) 0.2245(5) 0.5942(3) 0.0818(15) Uani 1 1 d . . . . .
N4 N 0.7935(9) 0.4006(9) 0.4716(3) 0.157(4) Uani 1 1 d . . . . .
C1 C 0.5755(4) 0.1883(3) 0.19086(18) 0.0392(8) Uani 1 1 d . . . . .
H1 H 0.6001 0.2407 0.1606 0.047 Uiso 1 1 calc R U . . .
C2 C 0.6655(4) 0.1363(4) 0.22864(18) 0.0425(9) Uani 1 1 d . . . . .
H2 H 0.7610 0.1487 0.2282 0.051 Uiso 1 1 calc R U . . .
C3 C 0.5893(4) 0.0624(4) 0.26737(17) 0.0434(9) Uani 1 1 d . . . . .
H3 H 0.6248 0.0176 0.2972 0.052 Uiso 1 1 calc R U . . .
C4 C 0.4505(4) 0.0676(4) 0.25329(18) 0.0436(9) Uani 1 1 d . . . . .
H4 H 0.3770 0.0255 0.2716 0.052 Uiso 1 1 calc R U . . .
C5 C 0.4410(4) 0.1478(3) 0.20640(18) 0.0386(8) Uani 1 1 d . . . . .
C6 C 0.3218(4) 0.1788(3) 0.17894(18) 0.0401(9) Uani 1 1 d . . . . .
C7 C 0.2210(4) 0.2056(3) 0.15481(18) 0.0393(9) Uani 1 1 d . . . . .
C8 C 0.0969(4) 0.3248(3) 0.08796(18) 0.0387(8) Uani 1 1 d . . . . .
H8 H 0.1775 0.3742 0.0830 0.046 Uiso 1 1 calc R U . . .
C9 C 0.1004(4) 0.2313(3) 0.12632(18) 0.0374(8) Uani 1 1 d . . . . .
C10 C -0.0202(4) 0.1613(3) 0.13372(19) 0.0418(9) Uani 1 1 d . . . . .
H10 H -0.0243 0.0968 0.1595 0.050 Uiso 1 1 calc R U . . .
C11 C -0.1322(4) 0.1868(3) 0.10337(18) 0.0401(9) Uani 1 1 d . . . . .
H11 H -0.2148 0.1404 0.1084 0.048 Uiso 1 1 calc R U . . .
C12 C -0.1248(4) 0.2806(3) 0.06517(17) 0.0364(8) Uani 1 1 d . . . . .
C13 C -0.2441(4) 0.3064(3) 0.03098(18) 0.0391(8) Uani 1 1 d . . . . .
C14 C -0.2355(5) 0.3842(4) -0.0146(2) 0.0468(10) Uani 1 1 d . . . . .
H14 H -0.1519 0.4248 -0.0243 0.056 Uiso 1 1 calc R U . . .
C15 C -0.3505(5) 0.4015(4) -0.0455(2) 0.0540(11) Uani 1 1 d . . . . .
H15 H -0.3467 0.4528 -0.0773 0.065 Uiso 1 1 calc R U . . .
C16 C -0.4709(5) 0.3435(4) -0.0296(2) 0.0566(12) Uani 1 1 d . . . . .
H16 H -0.5518 0.3545 -0.0498 0.068 Uiso 1 1 calc R U . . .
C17 C -0.4709(5) 0.2691(4) 0.0164(2) 0.0557(12) Uani 1 1 d . . . . .
H17 H -0.5541 0.2295 0.0274 0.067 Uiso 1 1 calc R U . . .
C18 C 0.5885(4) -0.0458(3) 0.10154(16) 0.0348(8) Uani 1 1 d . . . . .
H18 H 0.6124 0.0062 0.0711 0.042 Uiso 1 1 calc R U . . .
C19 C 0.6785(4) -0.0966(4) 0.13986(18) 0.0412(9) Uani 1 1 d . . . . .
H19 H 0.7739 -0.0838 0.1393 0.049 Uiso 1 1 calc R U . . .
C20 C 0.6037(4) -0.1693(3) 0.17907(18) 0.0426(9) Uani 1 1 d . . . . .
H20 H 0.6400 -0.2136 0.2089 0.051 Uiso 1 1 calc R U . . .
C21 C 0.4647(4) -0.1643(3) 0.16576(18) 0.0397(9) Uani 1 1 d . . . . .
H21 H 0.3917 -0.2042 0.1854 0.048 Uiso 1 1 calc R U . . .
C22 C 0.4537(4) -0.0884(3) 0.11758(17) 0.0354(8) Uani 1 1 d . . . . .
C23 C 0.3338(4) -0.0623(3) 0.08911(17) 0.0362(8) Uani 1 1 d . . . . .
C24 C 0.2319(4) -0.0430(3) 0.06422(16) 0.0348(8) Uani 1 1 d . . . . .
C25 C 0.1150(4) 0.0769(3) -0.00390(16) 0.0350(8) Uani 1 1 d . . . . .
H25 H 0.1938 0.1298 -0.0061 0.042 Uiso 1 1 calc R U . . .
C26 C 0.1146(4) -0.0216(3) 0.03200(16) 0.0339(8) Uani 1 1 d . . . . .
C27 C -0.0033(4) -0.0990(3) 0.03619(16) 0.0336(8) Uani 1 1 d . . . . .
C28 C -0.1065(4) -0.2809(3) 0.07515(17) 0.0374(8) Uani 1 1 d . . . . .
H28A H -0.1057 -0.3334 0.0407 0.045 Uiso 1 1 calc R U . . .
H28B H -0.1938 -0.2434 0.0767 0.045 Uiso 1 1 calc R U . . .
C29 C -0.0872(5) -0.3525(3) 0.12782(19) 0.0447(10) Uani 1 1 d . . . . .
H29A H -0.0748 -0.2974 0.1612 0.054 Uiso 1 1 calc R U . . .
H29B H -0.0047 -0.3968 0.1237 0.054 Uiso 1 1 calc R U . . .
C30 C -0.2085(5) -0.4418(4) 0.13794(19) 0.0477(10) Uani 1 1 d . . . . .
H30A H -0.2909 -0.3971 0.1409 0.057 Uiso 1 1 calc R U . . .
H30B H -0.2196 -0.4971 0.1046 0.057 Uiso 1 1 calc R U . . .
C31 C -0.1958(10) -0.5142(8) 0.1906(4) 0.146(5) Uani 1 1 d . . . . .
H31A H -0.2899 -0.5415 0.2000 0.176 Uiso 1 1 calc R U . . .
H31B H -0.1530 -0.5869 0.1771 0.176 Uiso 1 1 calc R U . . .
C32 C -0.1452(16) -0.4917(12) 0.2352(4) 0.245(10) Uani 1 1 d . . . . .
H32A H -0.1871 -0.4184 0.2485 0.294 Uiso 1 1 calc R U . . .
H32B H -0.0508 -0.4655 0.2259 0.294 Uiso 1 1 calc R U . . .
C33 C -0.1341(11) -0.5638(6) 0.2877(3) 0.124(4) Uani 1 1 d . . . . .
H33A H -0.2130 -0.6208 0.2905 0.186 Uiso 1 1 calc R U . . .
H33B H -0.1297 -0.5101 0.3212 0.186 Uiso 1 1 calc R U . . .
H33C H -0.0522 -0.6077 0.2857 0.186 Uiso 1 1 calc R U . . .
C34 C 0.0716(5) 0.1120(4) 0.7478(2) 0.0551(12) Uani 1 1 d . . . . .
H34 H 0.1406 0.0723 0.7662 0.066 Uiso 1 1 calc R U . . .
C35 C -0.0674(5) 0.1079(4) 0.7642(2) 0.0530(11) Uani 1 1 d . . . . .
H35 H -0.1068 0.0666 0.7957 0.064 Uiso 1 1 calc R U . . .
C36 C -0.1353(5) 0.1777(4) 0.7245(2) 0.0525(11) Uani 1 1 d . . . . .
H36 H -0.2289 0.1900 0.7249 0.063 Uiso 1 1 calc R U . . .
C37 C -0.0415(5) 0.2259(4) 0.6841(2) 0.0534(11) Uani 1 1 d . . . . .
H37 H -0.0610 0.2754 0.6531 0.064 Uiso 1 1 calc R U . . .
C38 C 0.0891(5) 0.1863(4) 0.6986(2) 0.0560(12) Uani 1 1 d . . . . .
C39 C 0.2113(5) 0.2152(4) 0.6690(2) 0.0567(12) Uani 1 1 d . . . . .
C40 C 0.3136(5) 0.2407(4) 0.6439(2) 0.0560(12) Uani 1 1 d . . . . .
C41 C 0.5497(5) 0.2034(5) 0.6248(3) 0.0617(13) Uani 1 1 d . . . . .
H41 H 0.5459 0.1450 0.6537 0.074 Uiso 1 1 calc R U . . .
C42 C 0.4374(5) 0.2662(4) 0.6139(2) 0.0517(11) Uani 1 1 d . . . . .
C43 C 0.4519(6) 0.3507(4) 0.5714(2) 0.0644(14) Uani 1 1 d . . . . .
H43 H 0.3777 0.3965 0.5630 0.077 Uiso 1 1 calc R U . . .
C44 C 0.5666(5) 0.3707(4) 0.5417(2) 0.0540(12) Uani 1 1 d . . . . .
H44 H 0.5718 0.4291 0.5128 0.065 Uiso 1 1 calc R U . . .
C45 C 0.6714(6) 0.3093(5) 0.5528(2) 0.0619(13) Uani 1 1 d . . . . .
C46 C 0.7989(7) 0.3248(6) 0.5191(2) 0.0774(18) Uani 1 1 d . . . . .
C47 C 0.9082(6) 0.2711(6) 0.5375(3) 0.0773(17) Uani 1 1 d . . . . .
H47 H 0.9012 0.2260 0.5714 0.093 Uiso 1 1 calc R U . . .
C48 C 1.0229(10) 0.2789(8) 0.5106(4) 0.118(3) Uani 1 1 d . . . . .
H48 H 1.0982 0.2419 0.5255 0.142 Uiso 1 1 calc R U . . .
C49 C 1.0337(10) 0.3361(7) 0.4644(4) 0.102(2) Uani 1 1 d . . . . .
H49 H 1.1177 0.3354 0.4452 0.123 Uiso 1 1 calc R U . . .
C50 C 0.9408(11) 0.3958(7) 0.4407(3) 0.110(3) Uani 1 1 d . . . . .
H50 H 0.9583 0.4358 0.4059 0.132 Uiso 1 1 calc R U . . .
C51 C 0.0058(5) -0.1301(4) 0.6671(2) 0.0493(10) Uani 1 1 d . . . . .
H51 H 0.0723 -0.1688 0.6876 0.059 Uiso 1 1 calc R U . . .
C52 C -0.1323(5) -0.1307(4) 0.6812(2) 0.0492(10) Uani 1 1 d . . . . .
H52 H -0.1755 -0.1708 0.7122 0.059 Uiso 1 1 calc R U . . .
C53 C -0.1950(5) -0.0594(4) 0.63988(19) 0.0508(11) Uani 1 1 d . . . . .
H53 H -0.2876 -0.0433 0.6391 0.061 Uiso 1 1 calc R U . . .
C54 C -0.0956(5) -0.0168(4) 0.60027(18) 0.0472(10) Uani 1 1 d . . . . .
H54 H -0.1102 0.0324 0.5686 0.057 Uiso 1 1 calc R U . . .
C55 C 0.0291(4) -0.0609(4) 0.61635(19) 0.0461(10) Uani 1 1 d . . . . .
C56 C 0.1541(5) -0.0417(4) 0.5881(2) 0.0511(11) Uani 1 1 d . . . . .
C57 C 0.2575(5) -0.0277(4) 0.5623(2) 0.0526(11) Uani 1 1 d . . . . .
C58 C 0.4002(5) 0.0789(4) 0.4920(2) 0.0494(10) Uani 1 1 d . . . . .
H58 H 0.3316 0.1329 0.4869 0.059 Uiso 1 1 calc R U . . .
C59 C 0.3808(5) -0.0126(4) 0.5302(2) 0.0498(10) Uani 1 1 d . . . . .
C60 C 0.4823(5) -0.0933(4) 0.53895(19) 0.0492(10) Uani 1 1 d . . . . .
C61 C 0.5532(6) -0.2656(4) 0.5883(2) 0.0608(13) Uani 1 1 d . . . . .
H61A H 0.6433 -0.2242 0.5946 0.073 Uiso 1 1 calc R U . . .
H61B H 0.5583 -0.3210 0.5550 0.073 Uiso 1 1 calc R U . . .
C62 C 0.5089(7) -0.3337(5) 0.6401(2) 0.0726(16) Uani 1 1 d . . . . .
H62A H 0.4273 -0.3861 0.6308 0.087 Uiso 1 1 calc R U . . .
H62B H 0.4849 -0.2763 0.6705 0.087 Uiso 1 1 calc R U . . .
C63 C 0.6171(8) -0.4094(5) 0.6621(3) 0.089(2) Uani 1 1 d . . . . .
H63A H 0.6325 -0.4740 0.6339 0.107 Uiso 1 1 calc R U . . .
H63B H 0.7025 -0.3591 0.6667 0.107 Uiso 1 1 calc R U . . .
C64 C 0.5781(14) -0.4640(8) 0.7184(3) 0.149(5) Uani 1 1 d . . . . .
H64A H 0.5605 -0.3990 0.7460 0.179 Uiso 1 1 calc R U . . .
H64B H 0.4934 -0.5150 0.7134 0.179 Uiso 1 1 calc R U . . .
C65 C 0.683(2) -0.5375(15) 0.7423(5) 0.276(13) Uani 1 1 d . . . . .
H65A H 0.6524 -0.6225 0.7345 0.331 Uiso 1 1 calc R U . . .
H65B H 0.7654 -0.5207 0.7196 0.331 Uiso 1 1 calc R U . . .
C66 C 0.715(2) -0.5301(11) 0.7904(7) 0.258(11) Uani 1 1 d . . . . .
H66A H 0.7967 -0.4767 0.7944 0.387 Uiso 1 1 calc R U . . .
H66B H 0.7324 -0.6098 0.8041 0.387 Uiso 1 1 calc R U . . .
H66C H 0.6422 -0.4977 0.8129 0.387 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C4 2.032(4) . ?
Fe1 C19 2.041(4) . ?
Fe1 C20 2.049(4) . ?
Fe1 C21 2.055(4) . ?
Fe1 C5 2.056(4) . ?
Fe1 C1 2.058(4) . ?
Fe1 C3 2.059(4) . ?
Fe1 C2 2.062(4) . ?
Fe1 C18 2.066(4) . ?
Fe1 C22 2.070(4) . ?
Fe2 C34 2.044(4) . ?
Fe2 C53 2.046(4) . ?
Fe2 C51 2.047(4) . ?
Fe2 C36 2.055(4) . ?
Fe2 C37 2.056(5) . ?
Fe2 C52 2.057(4) . ?
Fe2 C38 2.058(5) . ?
Fe2 C54 2.066(4) . ?
Fe2 C35 2.068(4) . ?
Fe2 C55 2.075(4) . ?
O1 C27 1.363(4) . ?
O1 C28 1.438(4) . ?
O2 C60 1.358(6) . ?
O2 C61 1.441(6) . ?
N1 C8 1.325(5) . ?
N1 C12 1.349(5) . ?
N2 C17 1.333(6) . ?
N2 C13 1.343(5) . ?
N3 C45 1.370(8) . ?
N3 C41 1.378(8) . ?
N4 C46 1.416(10) . ?
N4 C50 1.640(13) . ?
C1 C2 1.420(6) . ?
C1 C5 1.433(6) . ?
C2 C3 1.424(6) . ?
C3 C4 1.425(6) . ?
C4 C5 1.440(6) . ?
C5 C6 1.415(6) . ?
C6 C7 1.209(6) . ?
C7 C9 1.421(6) . ?
C8 C9 1.395(5) . ?
C9 C10 1.399(5) . ?
C10 C11 1.370(6) . ?
C11 C12 1.392(5) . ?
C12 C13 1.479(6) . ?
C13 C14 1.391(6) . ?
C14 C15 1.379(6) . ?
C15 C16 1.378(7) . ?
C16 C17 1.375(7) . ?
C18 C19 1.421(5) . ?
C18 C22 1.445(5) . ?
C19 C20 1.418(6) . ?
C20 C21 1.422(6) . ?
C21 C22 1.435(6) . ?
C22 C23 1.416(5) . ?
C23 C24 1.204(5) . ?
C24 C26 1.425(5) . ?
C25 C27 1.382(5) 2 ?
C25 C26 1.399(5) . ?
C26 C27 1.414(5) . ?
C27 C25 1.382(5) 2 ?
C28 C29 1.505(5) . ?
C29 C30 1.534(6) . ?
C30 C31 1.501(7) . ?
C31 C32 1.176(11) . ?
C32 C33 1.493(9) . ?
C34 C35 1.434(7) . ?
C34 C38 1.439(8) . ?
C35 C36 1.426(7) . ?
C36 C37 1.419(7) . ?
C37 C38 1.442(7) . ?
C38 C39 1.422(7) . ?
C39 C40 1.197(7) . ?
C40 C42 1.434(7) . ?
C41 C42 1.386(7) . ?
C42 C43 1.387(7) . ?
C43 C44 1.346(8) . ?
C44 C45 1.315(8) . ?
C45 C46 1.497(8) . ?
C46 C47 1.353(9) . ?
C47 C48 1.303(10) . ?
C48 C49 1.270(11) . ?
C49 C50 1.306(12) . ?
C51 C52 1.412(7) . ?
C51 C55 1.443(7) . ?
C52 C53 1.436(7) . ?
C53 C54 1.423(7) . ?
C54 C55 1.419(6) . ?
C55 C56 1.416(7) . ?
C56 C57 1.197(7) . ?
C57 C59 1.442(7) . ?
C58 C59 1.376(7) . ?
C58 C60 1.379(7) 2_656 ?
C59 C60 1.417(7) . ?
C60 C58 1.379(7) 2_656 ?
C61 C62 1.499(8) . ?
C62 C63 1.510(9) . ?
C63 C64 1.507(11) . ?
C64 C65 1.484(15) . ?
C65 C66 1.174(16) . ?

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
C4 Fe1 C19 158.39(17) . . ?
C4 Fe1 C20 122.17(18) . . ?
C19 Fe1 C20 40.57(17) . . ?
C4 Fe1 C21 107.09(17) . . ?
C19 Fe1 C21 68.15(17) . . ?
C20 Fe1 C21 40.56(16) . . ?
C4 Fe1 C5 41.25(17) . . ?
C19 Fe1 C5 158.90(17) . . ?
C20 Fe1 C5 159.35(18) . . ?
C21 Fe1 C5 123.60(16) . . ?
C4 Fe1 C1 69.00(17) . . ?
C19 Fe1 C1 122.67(17) . . ?
C20 Fe1 C1 158.08(17) . . ?
C21 Fe1 C1 160.14(17) . . ?
C5 Fe1 C1 40.76(16) . . ?
C4 Fe1 C3 40.74(17) . . ?
C19 Fe1 C3 122.54(17) . . ?
C20 Fe1 C3 106.78(17) . . ?
C21 Fe1 C3 122.20(17) . . ?
C5 Fe1 C3 68.58(16) . . ?
C1 Fe1 C3 68.35(17) . . ?
C4 Fe1 C2 68.38(17) . . ?
C19 Fe1 C2 107.70(16) . . ?
C20 Fe1 C2 122.28(16) . . ?
C21 Fe1 C2 158.05(17) . . ?
C5 Fe1 C2 68.07(16) . . ?
C1 Fe1 C2 40.31(16) . . ?
C3 Fe1 C2 40.43(17) . . ?
C4 Fe1 C18 159.46(17) . . ?
C19 Fe1 C18 40.48(15) . . ?
C20 Fe1 C18 68.52(16) . . ?
C21 Fe1 C18 68.66(16) . . ?
C5 Fe1 C18 123.15(16) . . ?
C1 Fe1 C18 107.79(16) . . ?
C3 Fe1 C18 158.62(17) . . ?
C2 Fe1 C18 123.13(16) . . ?
C4 Fe1 C22 122.89(17) . . ?
C19 Fe1 C22 68.17(15) . . ?
C20 Fe1 C22 68.37(15) . . ?
C21 Fe1 C22 40.71(15) . . ?
C5 Fe1 C22 108.21(15) . . ?
C1 Fe1 C22 123.89(16) . . ?
C3 Fe1 C22 158.67(17) . . ?
C2 Fe1 C22 159.74(17) . . ?
C18 Fe1 C22 40.89(15) . . ?
C34 Fe2 C53 159.7(2) . . ?
C34 Fe2 C51 107.60(19) . . ?
C53 Fe2 C51 68.08(19) . . ?
C34 Fe2 C36 68.3(2) . . ?
C53 Fe2 C36 107.23(19) . . ?
C51 Fe2 C36 156.4(2) . . ?
C34 Fe2 C37 69.0(2) . . ?
C53 Fe2 C37 121.3(2) . . ?
C51 Fe2 C37 162.0(2) . . ?
C36 Fe2 C37 40.4(2) . . ?
C34 Fe2 C52 123.0(2) . . ?
C53 Fe2 C52 40.97(19) . . ?
C51 Fe2 C52 40.26(19) . . ?
C36 Fe2 C52 121.0(2) . . ?
C37 Fe2 C52 156.5(2) . . ?
C34 Fe2 C38 41.1(2) . . ?
C53 Fe2 C38 157.5(2) . . ?
C51 Fe2 C38 124.88(19) . . ?
C36 Fe2 C38 68.33(19) . . ?
C37 Fe2 C38 41.05(19) . . ?
C52 Fe2 C38 160.4(2) . . ?
C34 Fe2 C54 158.2(2) . . ?
C53 Fe2 C54 40.48(18) . . ?
C51 Fe2 C54 68.25(18) . . ?
C36 Fe2 C54 124.20(19) . . ?
C37 Fe2 C54 107.98(19) . . ?
C52 Fe2 C54 68.58(19) . . ?
C38 Fe2 C54 122.5(2) . . ?
C34 Fe2 C35 40.8(2) . . ?
C53 Fe2 C35 123.1(2) . . ?
C51 Fe2 C35 121.2(2) . . ?
C36 Fe2 C35 40.48(19) . . ?
C37 Fe2 C35 68.6(2) . . ?
C52 Fe2 C35 106.3(2) . . ?
C38 Fe2 C35 68.8(2) . . ?
C54 Fe2 C35 159.90(19) . . ?
C34 Fe2 C55 122.84(19) . . ?
C53 Fe2 C55 67.78(18) . . ?
C51 Fe2 C55 40.97(19) . . ?
C36 Fe2 C55 160.8(2) . . ?
C37 Fe2 C55 124.9(2) . . ?
C52 Fe2 C55 68.33(18) . . ?
C38 Fe2 C55 108.74(19) . . ?
C54 Fe2 C55 40.06(18) . . ?
C35 Fe2 C55 157.91(19) . . ?
C27 O1 C28 118.8(3) . . ?
C60 O2 C61 118.9(4) . . ?
C8 N1 C12 117.6(3) . . ?
C17 N2 C13 117.6(4) . . ?
C45 N3 C41 119.1(5) . . ?
C46 N4 C50 105.3(8) . . ?
C2 C1 C5 107.8(4) . . ?
C2 C1 Fe1 70.0(2) . . ?
C5 C1 Fe1 69.5(2) . . ?
C1 C2 C3 108.8(4) . . ?
C1 C2 Fe1 69.7(2) . . ?
C3 C2 Fe1 69.7(2) . . ?
C2 C3 C4 107.7(4) . . ?
C2 C3 Fe1 69.9(2) . . ?
C4 C3 Fe1 68.6(2) . . ?
C3 C4 C5 108.0(4) . . ?
C3 C4 Fe1 70.6(2) . . ?
C5 C4 Fe1 70.2(2) . . ?
C6 C5 C1 125.6(4) . . ?
C6 C5 C4 126.9(4) . . ?
C1 C5 C4 107.5(4) . . ?
C6 C5 Fe1 125.6(3) . . ?
C1 C5 Fe1 69.7(2) . . ?
C4 C5 Fe1 68.5(2) . . ?
C7 C6 C5 179.1(5) . . ?
C6 C7 C9 177.3(4) . . ?
N1 C8 C9 125.1(4) . . ?
C8 C9 C10 116.4(4) . . ?
C8 C9 C7 121.9(4) . . ?
C10 C9 C7 121.6(4) . . ?
C11 C10 C9 119.3(4) . . ?
C10 C11 C12 119.9(4) . . ?
N1 C12 C11 121.6(4) . . ?
N1 C12 C13 118.1(3) . . ?
C11 C12 C13 120.3(3) . . ?
N2 C13 C14 122.2(4) . . ?
N2 C13 C12 115.7(4) . . ?
C14 C13 C12 122.1(4) . . ?
C15 C14 C13 118.9(4) . . ?
C16 C15 C14 119.2(4) . . ?
C17 C16 C15 118.2(4) . . ?
N2 C17 C16 124.0(5) . . ?
C19 C18 C22 107.0(3) . . ?
C19 C18 Fe1 68.8(2) . . ?
C22 C18 Fe1 69.7(2) . . ?
C20 C19 C18 109.4(3) . . ?
C20 C19 Fe1 70.0(2) . . ?
C18 C19 Fe1 70.7(2) . . ?
C19 C20 C21 107.8(4) . . ?
C19 C20 Fe1 69.4(2) . . ?
C21 C20 Fe1 70.0(2) . . ?
C20 C21 C22 108.2(4) . . ?
C20 C21 Fe1 69.5(2) . . ?
C22 C21 Fe1 70.2(2) . . ?
C23 C22 C21 126.9(4) . . ?
C23 C22 C18 125.4(4) . . ?
C21 C22 C18 107.6(3) . . ?
C23 C22 Fe1 128.5(3) . . ?
C21 C22 Fe1 69.1(2) . . ?
C18 C22 Fe1 69.4(2) . . ?
C24 C23 C22 178.3(4) . . ?
C23 C24 C26 177.0(4) . . ?
C27 C25 C26 121.4(3) 2 . ?
C25 C26 C27 119.4(3) . . ?
C25 C26 C24 120.2(3) . . ?
C27 C26 C24 120.5(3) . . ?
O1 C27 C25 125.2(3) . 2 ?
O1 C27 C26 115.6(3) . . ?
C25 C27 C26 119.2(3) 2 . ?
O1 C28 C29 106.9(3) . . ?
C28 C29 C30 111.3(3) . . ?
C31 C30 C29 113.6(4) . . ?
C32 C31 C30 132.3(8) . . ?
C31 C32 C33 132.1(9) . . ?
C35 C34 C38 108.4(4) . . ?
C35 C34 Fe2 70.5(2) . . ?
C38 C34 Fe2 70.0(3) . . ?
C36 C35 C34 107.1(5) . . ?
C36 C35 Fe2 69.3(2) . . ?
C34 C35 Fe2 68.7(3) . . ?
C37 C36 C35 109.4(4) . . ?
C37 C36 Fe2 69.8(3) . . ?
C35 C36 Fe2 70.3(2) . . ?
C36 C37 C38 107.6(4) . . ?
C36 C37 Fe2 69.8(3) . . ?
C38 C37 Fe2 69.6(3) . . ?
C39 C38 C34 126.9(5) . . ?
C39 C38 C37 125.8(5) . . ?
C34 C38 C37 107.3(5) . . ?
C39 C38 Fe2 126.4(3) . . ?
C34 C38 Fe2 68.9(3) . . ?
C37 C38 Fe2 69.4(3) . . ?
C40 C39 C38 179.2(6) . . ?
C39 C40 C42 177.6(5) . . ?
N3 C41 C42 120.9(5) . . ?
C41 C42 C43 115.8(5) . . ?
C41 C42 C40 121.0(5) . . ?
C43 C42 C40 123.1(5) . . ?
C44 C43 C42 123.0(5) . . ?
C45 C44 C43 119.9(5) . . ?
C44 C45 N3 121.4(5) . . ?
C44 C45 C46 121.6(6) . . ?
N3 C45 C46 116.9(6) . . ?
C47 C46 N4 126.3(7) . . ?
C47 C46 C45 118.3(6) . . ?
N4 C46 C45 115.3(7) . . ?
C48 C47 C46 122.4(8) . . ?
C49 C48 C47 119.9(10) . . ?
C48 C49 C50 126.5(10) . . ?
C49 C50 N4 119.2(7) . . ?
C52 C51 C55 108.7(4) . . ?
C52 C51 Fe2 70.3(2) . . ?
C55 C51 Fe2 70.6(2) . . ?
C51 C52 C53 107.1(4) . . ?
C51 C52 Fe2 69.5(2) . . ?
C53 C52 Fe2 69.1(3) . . ?
C54 C53 C52 108.7(4) . . ?
C54 C53 Fe2 70.5(2) . . ?
C52 C53 Fe2 69.9(2) . . ?
C55 C54 C53 108.0(4) . . ?
C55 C54 Fe2 70.3(2) . . ?
C53 C54 Fe2 69.0(2) . . ?
C56 C55 C54 126.8(4) . . ?
C56 C55 C51 125.7(4) . . ?
C54 C55 C51 107.5(4) . . ?
C56 C55 Fe2 127.5(3) . . ?
C54 C55 Fe2 69.6(2) . . ?
C51 C55 Fe2 68.5(2) . . ?
C57 C56 C55 177.4(5) . . ?
C56 C57 C59 178.7(5) . . ?
C59 C58 C60 120.9(4) . 2_656 ?
C58 C59 C60 120.5(4) . . ?
C58 C59 C57 120.8(4) . . ?
C60 C59 C57 118.6(4) . . ?
O2 C60 C58 125.2(4) . 2_656 ?
O2 C60 C59 116.3(4) . . ?
C58 C60 C59 118.5(4) 2_656 . ?
O2 C61 C62 107.2(5) . . ?
C61 C62 C63 112.2(6) . . ?
C64 C63 C62 111.3(7) . . ?
C65 C64 C63 113.4(11) . . ?
C66 C65 C64 122.1(14) . . ?

_refine_diff_density_max         1.515
_refine_diff_density_min         -0.722
_refine_diff_density_rms         0.126



_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
