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data_007-13130

_vrf_PLAT019_007-13130           
; 
PROBLEM: Check _diffrn_measured_fraction_theta_full/_max 
RESPONSE: Due to instrument limitations, a high resolution 
cutoff of 0.84 angstrom was applied to the data. 
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H64 Fe2 N6, 1/2(C5 H12)'
_chemical_formula_sum            'C56.50 H70 Fe2 N6'
_chemical_formula_weight         944.88

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Fe Fe -1.1336 3.1974 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   15.9655(3)
_cell_length_b                   14.7809(3)
_cell_length_c                   21.7126(15)
_cell_angle_alpha                90
_cell_angle_beta                 104.422(7)
_cell_angle_gamma                90
_cell_volume                     4962.4(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    80981
_cell_measurement_theta_min      2.1
_cell_measurement_theta_max      66.8

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_F_000             2012
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    5.011
_shelx_estimated_absorpt_T_min   0.434
_shelx_estimated_absorpt_T_max   0.483
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.398
_exptl_absorpt_correction_T_max  0.483
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private Communication'

_exptl_special_details           
;
 'Rigaku MicroMax-007HF, Rigaku Saturn 944+ CCD'
;

_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     1.54187
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating Anode'
_diffrn_measurement_device_type  'Rigaku Saturn 944+ CCD'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 22.2
_diffrn_reflns_number            115206
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_av_R_equivalents  0.0592
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.097
_diffrn_reflns_theta_max         66.602
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.972
_reflns_number_total             8733
_reflns_number_gt                7916
_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       'CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    
;
Dolomanov, O.V.; Bourhis, L.J.; Gildea, R.J.; Howard, J.A.K.; Puschmann, H., 
OLEX2: A complete structure solution, refinement and analysis program
(2009). J. Appl. Cryst., 42, 339-341.
;
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'

_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. 

 The hydrogen atoms were first found in the difference map, then generated 
 geometrically and refined as riding atoms with C-H distances = 0.95- 0.99 
 Å and Uiso(H) = 1.2 times Ueq(C) for CH and CH2 groups and Uiso(H) 
 = 1.5 times Ueq(C) for CH3 groups. The only exceptions are H25, H35, and 
 H45, which are refined semi-freely. A disordered n-pentane was located at
 the crystallographic inversion center. The solvent was modeled and 
 appropriately restrained.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0420P)²+2.8228P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8733
_refine_ls_number_parameters     629
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0361
_refine_ls_wR_factor_ref         0.0943
_refine_ls_wR_factor_gt          0.0916
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_restrained_S_all      1.106
_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 -0.10363(2) 0.75247(2) 0.21453(2) 0.02309(9) Uani 1 1 d . . . . .
N11 N -0.22596(11) 0.75016(11) 0.16303(8) 0.0239(4) Uani 1 1 d . . . . .
C11 C -0.38326(14) 0.73346(16) 0.13867(11) 0.0337(5) Uani 1 1 d . . . . .
H11A H -0.3800 0.7655 0.0998 0.050 Uiso 1 1 calc R U . . .
H11B H -0.4251 0.7638 0.1579 0.050 Uiso 1 1 calc R U . . .
H11C H -0.4017 0.6709 0.1282 0.050 Uiso 1 1 calc R U . . .
C21 C -0.29529(13) 0.73383(13) 0.18512(10) 0.0258(4) Uani 1 1 d . . . . .
C31 C -0.28980(13) 0.71888(14) 0.25070(10) 0.0271(4) Uani 1 1 d . . . . .
C41 C -0.21917(14) 0.74290(14) 0.30140(10) 0.0276(5) Uani 1 1 d . . . . .
C51 C -0.23265(16) 0.74155(19) 0.36775(11) 0.0416(6) Uani 1 1 d . . . . .
H51A H -0.2338 0.6788 0.3820 0.062 Uiso 1 1 calc R U . . .
H51B H -0.2877 0.7710 0.3677 0.062 Uiso 1 1 calc R U . . .
H51C H -0.1852 0.7740 0.3966 0.062 Uiso 1 1 calc R U . . .
C61 C -0.36985(15) 0.68040(16) 0.26789(12) 0.0361(5) Uani 1 1 d . . . . .
H61A H -0.4047 0.7301 0.2781 0.054 Uiso 1 1 calc R U . . .
H61B H -0.3519 0.6404 0.3048 0.054 Uiso 1 1 calc R U . . .
H61C H -0.4042 0.6460 0.2318 0.054 Uiso 1 1 calc R U . . .
N21 N -0.14042(11) 0.76732(12) 0.29446(8) 0.0261(4) Uani 1 1 d . . . . .
C12 C -0.23359(12) 0.77312(14) 0.09754(10) 0.0259(4) Uani 1 1 d . . . . .
C22 C -0.22832(13) 0.70484(16) 0.05386(10) 0.0322(5) Uani 1 1 d . . . . .
C32 C -0.22449(15) 0.73075(19) -0.00726(11) 0.0404(6) Uani 1 1 d . . . . .
H32 H -0.2198 0.6854 -0.0372 0.048 Uiso 1 1 calc R U . . .
C42 C -0.22734(15) 0.82068(19) -0.02519(11) 0.0430(6) Uani 1 1 d . . . . .
H42 H -0.2243 0.8369 -0.0669 0.052 Uiso 1 1 calc R U . . .
C52 C -0.23461(14) 0.88634(18) 0.01807(11) 0.0385(6) Uani 1 1 d . . . . .
H52 H -0.2377 0.9481 0.0055 0.046 Uiso 1 1 calc R U . . .
C62 C -0.23750(13) 0.86444(15) 0.07986(10) 0.0295(5) Uani 1 1 d . . . . .
C72 C -0.24164(16) 0.93746(16) 0.12727(11) 0.0389(5) Uani 1 1 d . . . . .
H72A H -0.2863 0.9223 0.1495 0.058 Uiso 1 1 calc R U . . .
H72B H -0.2559 0.9953 0.1051 0.058 Uiso 1 1 calc R U . . .
H72C H -0.1855 0.9424 0.1582 0.058 Uiso 1 1 calc R U . . .
C82 C -0.22701(16) 0.60622(16) 0.07101(12) 0.0429(6) Uani 1 1 d . . . . .
H82A H -0.1695 0.5900 0.0970 0.064 Uiso 1 1 calc R U . . .
H82B H -0.2403 0.5697 0.0321 0.064 Uiso 1 1 calc R U . . .
H82C H -0.2703 0.5946 0.0951 0.064 Uiso 1 1 calc R U . . .
C13 C -0.07927(14) 0.81003(16) 0.34630(10) 0.0307(5) Uani 1 1 d . . . . .
C23 C -0.00943(15) 0.76078(18) 0.38308(11) 0.0382(6) Uani 1 1 d . . . . .
C33 C 0.05001(16) 0.8060(2) 0.43170(12) 0.0512(7) Uani 1 1 d . . . . .
H33 H 0.0970 0.7732 0.4576 0.061 Uiso 1 1 calc R U . . .
C43 C 0.04187(17) 0.8968(2) 0.44277(12) 0.0566(8) Uani 1 1 d . . . . .
H43 H 0.0832 0.9263 0.4758 0.068 Uiso 1 1 calc R U . . .
C53 C -0.02609(17) 0.9448(2) 0.40607(12) 0.0494(7) Uani 1 1 d . . . . .
H53 H -0.0313 1.0076 0.4139 0.059 Uiso 1 1 calc R U . . .
C63 C -0.08781(15) 0.90281(17) 0.35736(11) 0.0370(5) Uani 1 1 d . . . . .
C73 C -0.16256(18) 0.95550(18) 0.31836(13) 0.0506(7) Uani 1 1 d . . . . .
H73A H -0.1691 0.9423 0.2732 0.076 Uiso 1 1 calc R U . . .
H73B H -0.1519 1.0203 0.3259 0.076 Uiso 1 1 calc R U . . .
H73C H -0.2156 0.9384 0.3305 0.076 Uiso 1 1 calc R U . . .
C83 C 0.00196(18) 0.66221(19) 0.37133(12) 0.0498(7) Uani 1 1 d . . . . .
H83A H -0.0526 0.6303 0.3689 0.075 Uiso 1 1 calc R U . . .
H83B H 0.0471 0.6371 0.4063 0.075 Uiso 1 1 calc R U . . .
H83C H 0.0188 0.6547 0.3312 0.075 Uiso 1 1 calc R U . . .
N14 N -0.07016(11) 0.61426(12) 0.21597(8) 0.0273(4) Uani 1 1 d . . . . .
C24 C -0.11890(15) 0.55208(16) 0.23572(11) 0.0365(5) Uani 1 1 d . . . . .
H24 H -0.1629 0.5722 0.2550 0.044 Uiso 1 1 calc R U . . .
C34 C -0.10815(15) 0.46024(16) 0.22934(12) 0.0395(6) Uani 1 1 d . . . . .
H34 H -0.1430 0.4182 0.2449 0.047 Uiso 1 1 calc R U . . .
C44 C -0.04593(15) 0.43054(16) 0.20003(11) 0.0371(5) Uani 1 1 d . . . . .
H44 H -0.0388 0.3678 0.1933 0.045 Uiso 1 1 calc R U . . .
C54 C 0.00567(14) 0.49340(15) 0.18071(11) 0.0339(5) Uani 1 1 d . . . . .
H54 H 0.0498 0.4746 0.1612 0.041 Uiso 1 1 calc R U . . .
C64 C -0.00751(13) 0.58403(15) 0.19006(10) 0.0290(5) Uani 1 1 d . . . . .
H64 H 0.0294 0.6269 0.1776 0.035 Uiso 1 1 calc R U . . .
N15 N -0.02353(11) 0.82711(12) 0.18186(8) 0.0262(4) Uani 1 1 d . . . . .
C25 C -0.01721(13) 0.82079(15) 0.11876(10) 0.0264(4) Uani 1 1 d . . . . .
H25 H -0.0493(15) 0.7728(16) 0.0950(11) 0.032 Uiso 1 1 d . U . . .
C35 C 0.00705(13) 0.89434(15) 0.08544(10) 0.0282(5) Uani 1 1 d . . . . .
H35 H -0.0107(15) 0.8960(16) 0.0389(12) 0.034 Uiso 1 1 d . U . . .
C45 C 0.06137(14) 0.96066(15) 0.12376(11) 0.0293(5) Uani 1 1 d . . . . .
H45 H 0.0800(15) 1.0121(17) 0.1044(11) 0.035 Uiso 1 1 d . U . . .
C55 C 0.05621(13) 0.96759(14) 0.18908(10) 0.0291(5) Uani 1 1 d . . . . .
H55 H 0.0833 1.0168 0.2145 0.035 Uiso 1 1 calc R U . . .
C65 C 0.01314(13) 0.90447(15) 0.21424(10) 0.0277(5) Uani 1 1 d . . . . .
H65 H 0.0076 0.9134 0.2564 0.033 Uiso 1 1 calc R U . . .
Fe2 Fe 0.12064(2) 0.83381(2) 0.11272(2) 0.02305(9) Uani 1 1 d . . . . .
N111 N 0.15117(11) 0.75227(11) 0.05137(8) 0.0246(4) Uani 1 1 d . . . . .
C111 C 0.23418(15) 0.64217(15) 0.00526(10) 0.0330(5) Uani 1 1 d . . . . .
H11D H 0.2327 0.5791 0.0190 0.049 Uiso 1 1 calc R U . . .
H11E H 0.2894 0.6541 -0.0053 0.049 Uiso 1 1 calc R U . . .
H11F H 0.1865 0.6528 -0.0323 0.049 Uiso 1 1 calc R U . . .
C121 C 0.22482(14) 0.70457(14) 0.05846(9) 0.0258(4) Uani 1 1 d . . . . .
C131 C 0.29446(13) 0.71080(14) 0.11307(9) 0.0255(4) Uani 1 1 d . . . . .
C141 C 0.29833(13) 0.76790(14) 0.16576(10) 0.0255(4) Uani 1 1 d . . . . .
C151 C 0.38176(14) 0.76949(17) 0.21698(11) 0.0352(5) Uani 1 1 d . . . . .
H15A H 0.3802 0.8191 0.2466 0.053 Uiso 1 1 calc R U . . .
H15B H 0.4304 0.7785 0.1976 0.053 Uiso 1 1 calc R U . . .
H15C H 0.3890 0.7119 0.2401 0.053 Uiso 1 1 calc R U . . .
C161 C 0.37435(15) 0.65190(16) 0.11474(11) 0.0373(5) Uani 1 1 d . . . . .
H16A H 0.3567 0.5971 0.0894 0.056 Uiso 1 1 calc R U . . .
H16B H 0.4017 0.6350 0.1588 0.056 Uiso 1 1 calc R U . . .
H16C H 0.4156 0.6860 0.0971 0.056 Uiso 1 1 calc R U . . .
N121 N 0.23268(11) 0.82044(11) 0.17335(8) 0.0245(4) Uani 1 1 d . . . . .
C112 C 0.08188(13) 0.74134(14) -0.00425(9) 0.0259(4) Uani 1 1 d . . . . .
C122 C 0.06764(13) 0.80756(14) -0.05207(9) 0.0257(4) Uani 1 1 d . . . . .
C132 C -0.00390(14) 0.79807(15) -0.10391(10) 0.0297(5) Uani 1 1 d . . . . .
H132 H -0.0138 0.8418 -0.1370 0.036 Uiso 1 1 calc R U . . .
C142 C -0.06049(15) 0.72634(15) -0.10810(10) 0.0326(5) Uani 1 1 d . . . . .
H142 H -0.1091 0.7212 -0.1436 0.039 Uiso 1 1 calc R U . . .
C152 C -0.04599(15) 0.66199(15) -0.06027(10) 0.0317(5) Uani 1 1 d . . . . .
H152 H -0.0853 0.6131 -0.0631 0.038 Uiso 1 1 calc R U . . .
C162 C 0.02527(14) 0.66769(14) -0.00812(10) 0.0285(5) Uani 1 1 d . . . . .
C172 C 0.04148(16) 0.59798(16) 0.04357(11) 0.0385(5) Uani 1 1 d . . . . .
H17A H -0.0128 0.5672 0.0437 0.058 Uiso 1 1 calc R U . . .
H17B H 0.0643 0.6275 0.0848 0.058 Uiso 1 1 calc R U . . .
H17C H 0.0836 0.5537 0.0361 0.058 Uiso 1 1 calc R U . . .
C182 C 0.12630(14) 0.88767(15) -0.04665(10) 0.0316(5) Uani 1 1 d . . . . .
H18A H 0.1130 0.9208 -0.0870 0.047 Uiso 1 1 calc R U . . .
H18B H 0.1865 0.8671 -0.0368 0.047 Uiso 1 1 calc R U . . .
H18C H 0.1178 0.9275 -0.0126 0.047 Uiso 1 1 calc R U . . .
C113 C 0.24516(12) 0.87923(13) 0.22753(9) 0.0239(4) Uani 1 1 d . . . . .
C123 C 0.27823(13) 0.96670(14) 0.22369(10) 0.0294(5) Uani 1 1 d . . . . .
C133 C 0.28234(14) 1.02572(15) 0.27431(11) 0.0349(5) Uani 1 1 d . . . . .
H133 H 0.3042 1.0851 0.2723 0.042 Uiso 1 1 calc R U . . .
C143 C 0.25544(14) 0.99990(16) 0.32727(11) 0.0346(5) Uani 1 1 d . . . . .
H143 H 0.2590 1.0412 0.3614 0.042 Uiso 1 1 calc R U . . .
C153 C 0.22341(14) 0.91431(15) 0.33067(10) 0.0316(5) Uani 1 1 d . . . . .
H153 H 0.2047 0.8969 0.3672 0.038 Uiso 1 1 calc R U . . .
C163 C 0.21799(13) 0.85242(14) 0.28108(9) 0.0262(4) Uani 1 1 d . . . . .
C173 C 0.18307(15) 0.75928(14) 0.28576(11) 0.0326(5) Uani 1 1 d . . . . .
H17D H 0.1359 0.7471 0.2481 0.049 Uiso 1 1 calc R U . . .
H17E H 0.1612 0.7550 0.3240 0.049 Uiso 1 1 calc R U . . .
H17F H 0.2292 0.7147 0.2882 0.049 Uiso 1 1 calc R U . . .
C183 C 0.30768(16) 0.99518(17) 0.16615(12) 0.0390(5) Uani 1 1 d . . . . .
H18D H 0.3572 0.9581 0.1627 0.059 Uiso 1 1 calc R U . . .
H18E H 0.3248 1.0590 0.1702 0.059 Uiso 1 1 calc R U . . .
H18F H 0.2603 0.9870 0.1280 0.059 Uiso 1 1 calc R U . . .
C10 C 0.4195(8) 0.8592(6) 0.0393(6) 0.061(2) Uani 0.5 1 d . U P A -1
H10A H 0.4493 0.8110 0.0222 0.092 Uiso 0.5 1 calc R U P A -1
H10B H 0.3591 0.8417 0.0352 0.092 Uiso 0.5 1 calc R U P A -1
H10C H 0.4482 0.8687 0.0843 0.092 Uiso 0.5 1 calc R U P A -1
C20 C 0.4224(4) 0.9442(5) 0.0033(3) 0.0549(14) Uani 0.5 1 d . U P A -1
H20A H 0.3872 0.9905 0.0183 0.066 Uiso 0.5 1 calc R U P A -1
H20B H 0.3952 0.9328 -0.0422 0.066 Uiso 0.5 1 calc R U P A -1
C30 C 0.5113(5) 0.9820(4) 0.0091(4) 0.0451(17) Uani 0.5 1 d . U P A -1
H30A H 0.5486 0.9344 -0.0020 0.054 Uiso 0.5 1 calc R U P A -1
H30B H 0.5365 1.0001 0.0538 0.054 Uiso 0.5 1 calc R U P A -1
C40 C 0.5101(4) 1.0648(4) -0.0346(3) 0.0557(15) Uani 0.5 1 d . U P A -1
H40A H 0.4881 1.0456 -0.0794 0.067 Uiso 0.5 1 calc R U P A -1
H40B H 0.4695 1.1105 -0.0254 0.067 Uiso 0.5 1 calc R U P A -1
C50 C 0.5950(9) 1.1065(7) -0.0271(6) 0.076(3) Uani 0.5 1 d . U P A -1
H50A H 0.5899 1.1588 -0.0555 0.113 Uiso 0.5 1 calc R U P A -1
H50B H 0.6350 1.0624 -0.0377 0.113 Uiso 0.5 1 calc R U P A -1
H50C H 0.6170 1.1263 0.0171 0.113 Uiso 0.5 1 calc R U P A -1


_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 N15 1.9513(17) . ?
Fe1 N21 1.9780(17) . ?
Fe1 N11 1.9946(17) . ?
Fe1 N14 2.1099(18) . ?
N11 C21 1.333(3) . ?
N11 C12 1.437(3) . ?
C11 C21 1.511(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C21 C31 1.422(3) . ?
C31 C41 1.411(3) . ?
C31 C61 1.528(3) . ?
C41 N21 1.352(3) . ?
C41 C51 1.509(3) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
N21 C13 1.439(3) . ?
C12 C62 1.400(3) . ?
C12 C22 1.402(3) . ?
C22 C32 1.397(3) . ?
C22 C82 1.503(3) . ?
C32 C42 1.383(4) . ?
C32 H32 0.9500 . ?
C42 C52 1.375(4) . ?
C42 H42 0.9500 . ?
C52 C62 1.392(3) . ?
C52 H52 0.9500 . ?
C62 C72 1.504(3) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C13 C23 1.403(3) . ?
C13 C63 1.405(3) . ?
C23 C33 1.401(4) . ?
C23 C83 1.498(4) . ?
C33 C43 1.375(4) . ?
C33 H33 0.9500 . ?
C43 C53 1.373(4) . ?
C43 H43 0.9500 . ?
C53 C63 1.399(3) . ?
C53 H53 0.9500 . ?
C63 C73 1.498(3) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
N14 C64 1.341(3) . ?
N14 C24 1.342(3) . ?
C24 C34 1.380(3) . ?
C24 H24 0.9500 . ?
C34 C44 1.378(3) . ?
C34 H34 0.9500 . ?
C44 C54 1.375(3) . ?
C44 H44 0.9500 . ?
C54 C64 1.379(3) . ?
C54 H54 0.9500 . ?
C64 H64 0.9500 . ?
N15 C65 1.393(3) . ?
N15 C25 1.402(3) . ?
C25 C35 1.412(3) . ?
C25 Fe2 2.245(2) . ?
C25 H25 0.95(2) . ?
C35 C45 1.430(3) . ?
C35 Fe2 1.976(2) . ?
C35 H35 0.98(2) . ?
C45 C55 1.445(3) . ?
C45 Fe2 2.140(2) . ?
C45 H45 0.95(2) . ?
C55 C65 1.352(3) . ?
C55 H55 0.9500 . ?
C65 H65 0.9500 . ?
Fe2 N111 1.9463(17) . ?
Fe2 N121 1.9490(17) . ?
N111 C121 1.347(3) . ?
N111 C112 1.429(3) . ?
C111 C121 1.514(3) . ?
C111 H11D 0.9800 . ?
C111 H11E 0.9800 . ?
C111 H11F 0.9800 . ?
C121 C131 1.412(3) . ?
C131 C141 1.411(3) . ?
C131 C161 1.537(3) . ?
C141 N121 1.347(3) . ?
C141 C151 1.508(3) . ?
C151 H15A 0.9800 . ?
C151 H15B 0.9800 . ?
C151 H15C 0.9800 . ?
C161 H16A 0.9800 . ?
C161 H16B 0.9800 . ?
C161 H16C 0.9800 . ?
N121 C113 1.436(2) . ?
C112 C122 1.404(3) . ?
C112 C162 1.404(3) . ?
C122 C132 1.397(3) . ?
C122 C182 1.496(3) . ?
C132 C142 1.381(3) . ?
C132 H132 0.9500 . ?
C142 C152 1.384(3) . ?
C142 H142 0.9500 . ?
C152 C162 1.394(3) . ?
C152 H152 0.9500 . ?
C162 C172 1.498(3) . ?
C172 H17A 0.9800 . ?
C172 H17B 0.9800 . ?
C172 H17C 0.9800 . ?
C182 H18A 0.9800 . ?
C182 H18B 0.9800 . ?
C182 H18C 0.9800 . ?
C113 C163 1.396(3) . ?
C113 C123 1.407(3) . ?
C123 C133 1.392(3) . ?
C123 C183 1.501(3) . ?
C133 C143 1.378(3) . ?
C133 H133 0.9500 . ?
C143 C153 1.373(3) . ?
C143 H143 0.9500 . ?
C153 C163 1.399(3) . ?
C153 H153 0.9500 . ?
C163 C173 1.498(3) . ?
C173 H17D 0.9800 . ?
C173 H17E 0.9800 . ?
C173 H17F 0.9800 . ?
C183 H18D 0.9800 . ?
C183 H18E 0.9800 . ?
C183 H18F 0.9800 . ?
C10 C20 1.487(9) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C20 C30 1.500(11) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C30 C40 1.546(9) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C40 C50 1.460(14) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N15 Fe1 N21 128.38(7) . . ?
N15 Fe1 N11 116.41(7) . . ?
N21 Fe1 N11 91.75(7) . . ?
N15 Fe1 N14 111.49(7) . . ?
N21 Fe1 N14 102.94(7) . . ?
N11 Fe1 N14 101.58(7) . . ?
C21 N11 C12 121.69(17) . . ?
C21 N11 Fe1 125.87(14) . . ?
C12 N11 Fe1 112.37(12) . . ?
C21 C11 H11A 109.5 . . ?
C21 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C21 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N11 C21 C31 122.60(18) . . ?
N11 C21 C11 118.51(19) . . ?
C31 C21 C11 118.88(18) . . ?
C41 C31 C21 125.45(19) . . ?
C41 C31 C61 117.25(19) . . ?
C21 C31 C61 117.12(19) . . ?
N21 C41 C31 124.41(19) . . ?
N21 C41 C51 117.88(19) . . ?
C31 C41 C51 117.72(19) . . ?
C41 C51 H51A 109.5 . . ?
C41 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C41 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C31 C61 H61A 109.5 . . ?
C31 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C31 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C41 N21 C13 119.90(17) . . ?
C41 N21 Fe1 123.75(14) . . ?
C13 N21 Fe1 116.30(13) . . ?
C62 C12 C22 121.0(2) . . ?
C62 C12 N11 119.06(18) . . ?
C22 C12 N11 119.66(19) . . ?
C32 C22 C12 118.0(2) . . ?
C32 C22 C82 120.0(2) . . ?
C12 C22 C82 122.0(2) . . ?
C42 C32 C22 121.7(2) . . ?
C42 C32 H32 119.2 . . ?
C22 C32 H32 119.2 . . ?
C52 C42 C32 119.2(2) . . ?
C52 C42 H42 120.4 . . ?
C32 C42 H42 120.4 . . ?
C42 C52 C62 121.5(2) . . ?
C42 C52 H52 119.2 . . ?
C62 C52 H52 119.2 . . ?
C52 C62 C12 118.6(2) . . ?
C52 C62 C72 120.7(2) . . ?
C12 C62 C72 120.70(19) . . ?
C62 C72 H72A 109.5 . . ?
C62 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C62 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C22 C82 H82A 109.5 . . ?
C22 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C22 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C23 C13 C63 120.4(2) . . ?
C23 C13 N21 120.4(2) . . ?
C63 C13 N21 119.08(19) . . ?
C33 C23 C13 118.3(2) . . ?
C33 C23 C83 120.3(2) . . ?
C13 C23 C83 121.4(2) . . ?
C43 C33 C23 121.4(3) . . ?
C43 C33 H33 119.3 . . ?
C23 C33 H33 119.3 . . ?
C53 C43 C33 119.9(2) . . ?
C53 C43 H43 120.0 . . ?
C33 C43 H43 120.0 . . ?
C43 C53 C63 121.0(3) . . ?
C43 C53 H53 119.5 . . ?
C63 C53 H53 119.5 . . ?
C53 C63 C13 118.9(2) . . ?
C53 C63 C73 120.6(2) . . ?
C13 C63 C73 120.6(2) . . ?
C63 C73 H73A 109.5 . . ?
C63 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C63 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C23 C83 H83A 109.5 . . ?
C23 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C23 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C64 N14 C24 117.30(19) . . ?
C64 N14 Fe1 121.95(14) . . ?
C24 N14 Fe1 120.20(14) . . ?
N14 C24 C34 123.0(2) . . ?
N14 C24 H24 118.5 . . ?
C34 C24 H24 118.5 . . ?
C44 C34 C24 118.8(2) . . ?
C44 C34 H34 120.6 . . ?
C24 C34 H34 120.6 . . ?
C54 C44 C34 118.8(2) . . ?
C54 C44 H44 120.6 . . ?
C34 C44 H44 120.6 . . ?
C44 C54 C64 119.1(2) . . ?
C44 C54 H54 120.4 . . ?
C64 C54 H54 120.4 . . ?
N14 C64 C54 122.9(2) . . ?
N14 C64 H64 118.6 . . ?
C54 C64 H64 118.6 . . ?
C65 N15 C25 115.12(17) . . ?
C65 N15 Fe1 120.79(13) . . ?
C25 N15 Fe1 122.07(14) . . ?
N15 C25 C35 123.0(2) . . ?
N15 C25 Fe2 111.20(13) . . ?
C35 C25 Fe2 60.42(11) . . ?
N15 C25 H25 114.9(14) . . ?
C35 C25 H25 118.5(14) . . ?
Fe2 C25 H25 115.9(14) . . ?
C25 C35 C45 115.68(19) . . ?
C25 C35 Fe2 81.15(13) . . ?
C45 C35 Fe2 75.97(12) . . ?
C25 C35 H35 120.1(14) . . ?
C45 C35 H35 124.1(14) . . ?
Fe2 C35 H35 109.1(14) . . ?
C35 C45 C55 116.43(19) . . ?
C35 C45 Fe2 63.61(12) . . ?
C55 C45 Fe2 107.88(15) . . ?
C35 C45 H45 120.1(14) . . ?
C55 C45 H45 118.5(14) . . ?
Fe2 C45 H45 117.1(14) . . ?
C65 C55 C45 120.4(2) . . ?
C65 C55 H55 119.8 . . ?
C45 C55 H55 119.8 . . ?
C55 C65 N15 123.69(19) . . ?
C55 C65 H65 118.2 . . ?
N15 C65 H65 118.2 . . ?
N111 Fe2 N121 93.17(7) . . ?
N111 Fe2 C35 116.28(8) . . ?
N121 Fe2 C35 150.20(8) . . ?
N111 Fe2 C45 144.31(8) . . ?
N121 Fe2 C45 111.72(8) . . ?
C35 Fe2 C45 40.42(9) . . ?
N111 Fe2 C25 113.77(8) . . ?
N121 Fe2 C25 134.42(7) . . ?
C35 Fe2 C25 38.43(8) . . ?
C45 Fe2 C25 66.51(8) . . ?
C121 N111 C112 120.49(17) . . ?
C121 N111 Fe2 127.34(14) . . ?
C112 N111 Fe2 112.03(13) . . ?
C121 C111 H11D 109.5 . . ?
C121 C111 H11E 109.5 . . ?
H11D C111 H11E 109.5 . . ?
C121 C111 H11F 109.5 . . ?
H11D C111 H11F 109.5 . . ?
H11E C111 H11F 109.5 . . ?
N111 C121 C131 122.98(18) . . ?
N111 C121 C111 118.75(18) . . ?
C131 C121 C111 118.27(18) . . ?
C141 C131 C121 125.89(18) . . ?
C141 C131 C161 116.83(18) . . ?
C121 C131 C161 117.26(18) . . ?
N121 C141 C131 124.46(18) . . ?
N121 C141 C151 118.18(18) . . ?
C131 C141 C151 117.36(18) . . ?
C141 C151 H15A 109.5 . . ?
C141 C151 H15B 109.5 . . ?
H15A C151 H15B 109.5 . . ?
C141 C151 H15C 109.5 . . ?
H15A C151 H15C 109.5 . . ?
H15B C151 H15C 109.5 . . ?
C131 C161 H16A 109.5 . . ?
C131 C161 H16B 109.5 . . ?
H16A C161 H16B 109.5 . . ?
C131 C161 H16C 109.5 . . ?
H16A C161 H16C 109.5 . . ?
H16B C161 H16C 109.5 . . ?
C141 N121 C113 119.71(17) . . ?
C141 N121 Fe2 125.94(14) . . ?
C113 N121 Fe2 114.13(12) . . ?
C122 C112 C162 120.87(19) . . ?
C122 C112 N111 119.66(18) . . ?
C162 C112 N111 119.31(18) . . ?
C132 C122 C112 118.39(19) . . ?
C132 C122 C182 120.87(19) . . ?
C112 C122 C182 120.72(19) . . ?
C142 C132 C122 121.4(2) . . ?
C142 C132 H132 119.3 . . ?
C122 C132 H132 119.3 . . ?
C132 C142 C152 119.6(2) . . ?
C132 C142 H142 120.2 . . ?
C152 C142 H142 120.2 . . ?
C142 C152 C162 121.2(2) . . ?
C142 C152 H152 119.4 . . ?
C162 C152 H152 119.4 . . ?
C152 C162 C112 118.60(19) . . ?
C152 C162 C172 121.4(2) . . ?
C112 C162 C172 120.00(19) . . ?
C162 C172 H17A 109.5 . . ?
C162 C172 H17B 109.5 . . ?
H17A C172 H17B 109.5 . . ?
C162 C172 H17C 109.5 . . ?
H17A C172 H17C 109.5 . . ?
H17B C172 H17C 109.5 . . ?
C122 C182 H18A 109.5 . . ?
C122 C182 H18B 109.5 . . ?
H18A C182 H18B 109.5 . . ?
C122 C182 H18C 109.5 . . ?
H18A C182 H18C 109.5 . . ?
H18B C182 H18C 109.5 . . ?
C163 C113 C123 120.63(19) . . ?
C163 C113 N121 120.14(18) . . ?
C123 C113 N121 119.02(18) . . ?
C133 C123 C113 118.3(2) . . ?
C133 C123 C183 121.2(2) . . ?
C113 C123 C183 120.48(19) . . ?
C143 C133 C123 121.5(2) . . ?
C143 C133 H133 119.3 . . ?
C123 C133 H133 119.3 . . ?
C153 C143 C133 119.9(2) . . ?
C153 C143 H143 120.1 . . ?
C133 C143 H143 120.1 . . ?
C143 C153 C163 120.9(2) . . ?
C143 C153 H153 119.6 . . ?
C163 C153 H153 119.6 . . ?
C113 C163 C153 118.9(2) . . ?
C113 C163 C173 121.03(18) . . ?
C153 C163 C173 120.09(19) . . ?
C163 C173 H17D 109.5 . . ?
C163 C173 H17E 109.5 . . ?
H17D C173 H17E 109.5 . . ?
C163 C173 H17F 109.5 . . ?
H17D C173 H17F 109.5 . . ?
H17E C173 H17F 109.5 . . ?
C123 C183 H18D 109.5 . . ?
C123 C183 H18E 109.5 . . ?
H18D C183 H18E 109.5 . . ?
C123 C183 H18F 109.5 . . ?
H18D C183 H18F 109.5 . . ?
H18E C183 H18F 109.5 . . ?
C20 C10 H10A 109.5 . . ?
C20 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C20 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C10 C20 C30 115.1(7) . . ?
C10 C20 H20A 108.5 . . ?
C30 C20 H20A 108.5 . . ?
C10 C20 H20B 108.5 . . ?
C30 C20 H20B 108.5 . . ?
H20A C20 H20B 107.5 . . ?
C20 C30 C40 112.1(5) . . ?
C20 C30 H30A 109.2 . . ?
C40 C30 H30A 109.2 . . ?
C20 C30 H30B 109.2 . . ?
C40 C30 H30B 109.2 . . ?
H30A C30 H30B 107.9 . . ?
C50 C40 C30 113.3(7) . . ?
C50 C40 H40A 108.9 . . ?
C30 C40 H40A 108.9 . . ?
C50 C40 H40B 108.9 . . ?
C30 C40 H40B 108.9 . . ?
H40A C40 H40B 107.7 . . ?
C40 C50 H50A 109.5 . . ?
C40 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C40 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?

_refine_diff_density_max         0.372
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.046

_shelxl_version_number           2013-4

_database_code_depnum_ccdc_archive 'CCDC 1012694'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
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#  from this site to visualise CIF-encoded structures and 
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data_007-14047

_vrf_RINTA01_007-14047           
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: The overall quality of the data was poor due to crystal quality.
The numerous ether solvent molecules in the crystal lattice caused 
the crystals to dissolve into the immersion oil during screening which 
affected the material's crystallinity. The crystal also was very small, 
which exacerbated the already weak diffraction.
;

_vrf_PLAT019_007-14047           
;
PROBLEM: _diffrn_measured_fraction_theta_full/_max < 1.0 
RESPONSE: See response to RINTA01. A high resolution cut-off of 0.85 
angstroms was applied to the data.
;

_vrf_PLAT020_007-14047           
;
PROBLEM: _diffrn_measured_fraction_theta_full/_max < 1.0 
RESPONSE: See response to RINTA01.
;

_vrf_PLAT341_007-14047           
;
PROBLEM: Low Bond Precision on  C-C Bonds
RESPONSE: See response to RINTA01; The structure is substantially 
disordered.  Even with the multiple disordered models, there are a 
number of atoms with larder thermal ellipsoids.
;

_vrf_PLAT411_007-14047           
;
PROBLEM: Short Inter H...H Contact
RESPONSE: H15P    .. H9. The hydrogen atom H15P on one of the ether
solvent molecules is very close to the disordered pyridine with
partial occupancy.  The solvent has somewhat large thermal
ellipsoids and could have a disordered model to complement 
the pyridine. However, searching for such a model was not reasonable
due to the data quality. 
;

_vrf_PLAT413_007-14047           
;
PROBLEM: Short Inter XH3 .. XHn
RESPONSE: H34    ..  H61C.  Determining the hydrogen positions in 
this structure was difficult due to the data quality.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C64 H74 Fe2 N8), C5 H5 N, 3(C4 H10 O)'
_chemical_formula_sum            'C145 H183 Fe4 N17 O3'
_chemical_formula_weight         2435.47

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Fe Fe -1.1336 3.1974 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   27.6897(2)
_cell_length_b                   11.5655(5)
_cell_length_c                   42.052(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     13467.1(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    146873
_cell_measurement_theta_min      1.9
_cell_measurement_theta_max      68.0

_exptl_crystal_description       Block
_exptl_crystal_colour            Red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_F_000             5200
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    3.832
_shelx_estimated_absorpt_T_min   0.832
_shelx_estimated_absorpt_T_max   0.894
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.630
_exptl_absorpt_correction_T_max  0.894
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private Communication'

_exptl_special_details           
; 
 'Rigaku MicroMax-007HF, Rigaku Saturn 944+ CCD' 
;

_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     1.54187
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating Anode'
_diffrn_measurement_device_type  'Rigaku Saturn 944+ CCD'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 22.2
_diffrn_reflns_number            447121
_diffrn_reflns_av_unetI/netI     0.1083
_diffrn_reflns_av_R_equivalents  0.2488
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_theta_min         2.101
_diffrn_reflns_theta_max         65.086
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.945
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.945
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.945
_reflns_number_total             22989
_reflns_number_gt                12937
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.969
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    0.944

_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       'CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    
;
Dolomanov, O.V.; Bourhis, L.J.; Gildea, R.J.; Howard, J.A.K.; Puschmann, H., 
OLEX2: A complete structure solution, refinement and analysis program
(2009). J. Appl. Cryst., 42, 339-341.
;
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'

_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. 

 The hydrogen atoms were first found in the difference map, then generated 
 geometrically and refined as riding atoms with C-H distances = 0.95- 0.99 
 Å and Uiso(H) = 1.2 times Ueq(C) for CH and CH2 groups and Uiso(H) 
 = 1.5 times Ueq(C) for CH3 groups.

 There appears to be two species of pyridine coordinated to Fe1 and F2:
 two discrete, uncoupled pyridine moleculess, and the coupled species 
 joined at the para positions.  The uncoupled and coupled species are 
 in relative occupancies of 0.42 and 0.58, respectively. The atoms in the 
 minor and major forms are {C2B, C3B, C4B, C5B, C7B, C8B, C9B} and 
 {C24, C34, C44, C54, C74, C84, C94}, where atoms {C64, C10B} are shared 
 between both models.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1166P)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     SHELXL
_refine_ls_extinction_coef       0.00137(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
; 
 Flack x determined using 4731 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   0.083(3)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         22989
_refine_ls_number_parameters     1621
_refine_ls_number_restraints     765
_refine_ls_R_factor_all          0.1250
_refine_ls_R_factor_gt           0.0756
_refine_ls_wR_factor_ref         0.2021
_refine_ls_wR_factor_gt          0.1701
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_restrained_S_all      0.937
_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 0.68135(5) 0.48585(14) 0.06832(4) 0.0683(5) Uani 1 1 d . U . . .
N11 N 0.7342(3) 0.5862(7) 0.05416(17) 0.0613(19) Uani 1 1 d . U . . .
N21 N 0.6681(3) 0.5876(9) 0.10490(19) 0.076(2) Uani 1 1 d . U . . .
C11 C 0.7891(4) 0.7581(9) 0.0512(3) 0.076(3) Uani 1 1 d . U . . .
H11A H 0.8038 0.7106 0.0345 0.114 Uiso 1 1 calc R U . . .
H11B H 0.8129 0.7731 0.0679 0.114 Uiso 1 1 calc R U . . .
H11C H 0.7782 0.8316 0.0421 0.114 Uiso 1 1 calc R U . . .
C21 C 0.7455(4) 0.6933(9) 0.0655(2) 0.067(2) Uani 1 1 d . U . . .
C31 C 0.7208(4) 0.7487(9) 0.0903(2) 0.071(3) Uani 1 1 d . U . . .
C41 C 0.6861(4) 0.6947(10) 0.1107(2) 0.071(2) Uani 1 1 d . U . . .
C51 C 0.6699(4) 0.7579(11) 0.1402(3) 0.088(3) Uani 1 1 d . U . . .
H51A H 0.6443 0.7135 0.1508 0.131 Uiso 1 1 calc R U . . .
H51B H 0.6575 0.8343 0.1343 0.131 Uiso 1 1 calc R U . . .
H51C H 0.6973 0.7668 0.1547 0.131 Uiso 1 1 calc R U . . .
C61 C 0.7374(5) 0.8730(10) 0.0987(3) 0.100(4) Uani 1 1 d . U . . .
H61A H 0.7722 0.8730 0.1029 0.150 Uiso 1 1 calc R U . . .
H61B H 0.7200 0.8999 0.1176 0.150 Uiso 1 1 calc R U . . .
H61C H 0.7304 0.9247 0.0808 0.150 Uiso 1 1 calc R U . . .
C12 C 0.7654(3) 0.5343(8) 0.0310(2) 0.063(2) Uani 1 1 d . U . . .
C22 C 0.8012(4) 0.4593(9) 0.0426(2) 0.065(2) Uani 1 1 d . U . . .
C32 C 0.8318(4) 0.4059(9) 0.0204(3) 0.071(3) Uani 1 1 d . U . . .
H32 H 0.8561 0.3540 0.0274 0.085 Uiso 1 1 calc R U . . .
C42 C 0.8264(5) 0.4289(11) -0.0118(3) 0.086(3) Uani 1 1 d . U . . .
H42 H 0.8478 0.3942 -0.0267 0.103 Uiso 1 1 calc R U . . .
C52 C 0.7910(4) 0.5004(10) -0.0222(3) 0.080(3) Uani 1 1 d . U . . .
H52 H 0.7874 0.5135 -0.0443 0.096 Uiso 1 1 calc R U . . .
C62 C 0.7595(4) 0.5554(8) -0.0010(2) 0.068(2) Uani 1 1 d . U . . .
C72 C 0.7203(4) 0.6342(9) -0.0130(2) 0.075(3) Uani 1 1 d . U . . .
H72A H 0.6889 0.5960 -0.0107 0.113 Uiso 1 1 calc R U . . .
H72B H 0.7260 0.6519 -0.0355 0.113 Uiso 1 1 calc R U . . .
H72C H 0.7204 0.7061 -0.0007 0.113 Uiso 1 1 calc R U . . .
C82 C 0.8061(4) 0.4358(10) 0.0770(2) 0.075(3) Uani 1 1 d . U . . .
H82A H 0.8052 0.5089 0.0887 0.112 Uiso 1 1 calc R U . . .
H82B H 0.8370 0.3968 0.0810 0.112 Uiso 1 1 calc R U . . .
H82C H 0.7795 0.3862 0.0840 0.112 Uiso 1 1 calc R U . . .
C13 C 0.6415(4) 0.5283(11) 0.1288(2) 0.080(3) Uani 1 1 d . U . . .
C23 C 0.6667(4) 0.4591(12) 0.1515(3) 0.089(3) Uani 1 1 d . U . . .
C33 C 0.6411(5) 0.3922(13) 0.1726(3) 0.104(4) Uani 1 1 d . U . . .
H33 H 0.6578 0.3481 0.1881 0.125 Uiso 1 1 calc R U . . .
C43 C 0.5906(5) 0.3883(13) 0.1714(3) 0.105(4) Uani 1 1 d . U . . .
H43 H 0.5733 0.3390 0.1854 0.126 Uiso 1 1 calc R U . . .
C53 C 0.5660(4) 0.4564(12) 0.1498(3) 0.086(3) Uani 1 1 d . U . . .
H53 H 0.5317 0.4539 0.1493 0.103 Uiso 1 1 calc R U . . .
C63 C 0.5906(4) 0.5293(11) 0.1286(2) 0.081(3) Uani 1 1 d . U . . .
C73 C 0.7223(4) 0.4614(14) 0.1518(3) 0.104(4) Uani 1 1 d . U . . .
H73A H 0.7345 0.4489 0.1302 0.156 Uiso 1 1 calc R U . . .
H73B H 0.7344 0.4001 0.1658 0.156 Uiso 1 1 calc R U . . .
H73C H 0.7335 0.5366 0.1596 0.156 Uiso 1 1 calc R U . . .
C83 C 0.5631(4) 0.6037(11) 0.1048(2) 0.083(3) Uani 1 1 d . U . . .
H83A H 0.5760 0.6827 0.1052 0.125 Uiso 1 1 calc R U . . .
H83B H 0.5288 0.6051 0.1105 0.125 Uiso 1 1 calc R U . . .
H83C H 0.5668 0.5714 0.0834 0.125 Uiso 1 1 calc R U . . .
N14 N 0.6797(3) 0.3172(8) 0.0716(2) 0.079(2) Uani 1 1 d D U . . .
N24 N 0.6262(3) 0.5098(7) 0.03525(18) 0.0631(19) Uani 1 1 d . U . . .
N34 N 0.4641(3) 0.2163(7) 0.03487(17) 0.0612(19) Uani 1 1 d . U . . .
N44 N 0.5283(3) 0.0286(6) 0.00591(18) 0.0632(19) Uani 1 1 d D U . . .
C14 C 0.7071(4) 0.2406(10) 0.0531(3) 0.085(3) Uani 1 1 d D U . . .
H14 H 0.7337 0.2753 0.0425 0.102 Uiso 1 1 calc R U . A 1
C24 C 0.7020(9) 0.120(2) 0.0475(6) 0.080(6) Uani 0.58 1 d D U P B 1
H24 H 0.7268 0.0791 0.0368 0.096 Uiso 0.58 1 calc R U P B 1
C34 C 0.6560(6) 0.0549(15) 0.0589(4) 0.063(4) Uani 0.58 1 d D U P B 1
H34 H 0.6666 -0.0080 0.0736 0.075 Uiso 0.58 1 calc R U P B 1
C44 C 0.6264(7) 0.1397(16) 0.0781(4) 0.055(4) Uani 0.58 1 d D U P B 1
H44 H 0.5976 0.1133 0.0879 0.066 Uiso 0.58 1 calc R U P B 1
C54 C 0.6392(8) 0.251(2) 0.0819(4) 0.061(4) Uani 0.58 1 d . U P B 1
H54 H 0.6167 0.2946 0.0941 0.074 Uiso 0.58 1 calc R U P B 1
C64 C 0.5400(4) -0.0457(8) 0.0309(2) 0.071(3) Uani 1 1 d D U . . .
H64 H 0.5139 -0.0884 0.0397 0.085 Uiso 1 1 calc R U . C 1
C74 C 0.5828(7) -0.064(2) 0.0439(5) 0.064(5) Uani 0.58 1 d D U P B 1
H74 H 0.5856 -0.1171 0.0610 0.077 Uiso 0.58 1 calc R U P B 1
C84 C 0.6278(6) -0.0015(14) 0.0318(3) 0.062(4) Uani 0.58 1 d D U P B 1
H84 H 0.6494 -0.0614 0.0221 0.075 Uiso 0.58 1 calc R U P B 1
C94 C 0.6136(7) 0.0808(15) 0.0054(4) 0.064(4) Uani 0.58 1 d D U P B 1
H94 H 0.6372 0.1324 -0.0027 0.077 Uiso 0.58 1 calc R U P B 1
C10B C 0.5690(4) 0.0839(10) -0.0070(3) 0.083(3) Uani 1 1 d D U . . .
H10A H 0.5645 0.1270 -0.0260 0.100 Uiso 1 1 calc R U . B 1
C114 C 0.6056(4) 0.4232(10) 0.0181(2) 0.074(3) Uani 1 1 d . U . . .
H114 H 0.6156 0.3460 0.0221 0.089 Uiso 1 1 calc R U . . .
C124 C 0.5712(4) 0.4423(11) -0.0046(3) 0.083(3) Uani 1 1 d . U . . .
H124 H 0.5576 0.3795 -0.0160 0.099 Uiso 1 1 calc R U . . .
C134 C 0.5562(4) 0.5565(12) -0.0108(3) 0.085(3) Uani 1 1 d . U . . .
H134 H 0.5325 0.5723 -0.0266 0.102 Uiso 1 1 calc R U . . .
C144 C 0.5761(4) 0.6421(11) 0.0061(2) 0.075(3) Uani 1 1 d . U . . .
H144 H 0.5664 0.7199 0.0027 0.089 Uiso 1 1 calc R U . . .
C154 C 0.6106(4) 0.6170(9) 0.0283(2) 0.065(2) Uani 1 1 d . U . . .
H154 H 0.6246 0.6797 0.0397 0.078 Uiso 1 1 calc R U . . .
C164 C 0.4240(4) 0.2817(9) 0.0399(2) 0.067(2) Uani 1 1 d . U . . .
H164 H 0.3962 0.2679 0.0272 0.080 Uiso 1 1 calc R U . . .
C174 C 0.4222(4) 0.3687(9) 0.0630(2) 0.073(3) Uani 1 1 d . U . . .
H174 H 0.3936 0.4128 0.0657 0.088 Uiso 1 1 calc R U . . .
C184 C 0.4616(4) 0.3902(9) 0.0817(2) 0.068(3) Uani 1 1 d . U . . .
H184 H 0.4609 0.4479 0.0978 0.082 Uiso 1 1 calc R U . . .
C194 C 0.5027(4) 0.3242(9) 0.0763(2) 0.068(3) Uani 1 1 d . U . . .
H194 H 0.5309 0.3368 0.0886 0.082 Uiso 1 1 calc R U . . .
C204 C 0.5025(4) 0.2406(8) 0.0530(2) 0.063(2) Uani 1 1 d . U . . .
H204 H 0.5313 0.1976 0.0497 0.076 Uiso 1 1 calc R U . . .
Fe2 Fe 0.46269(5) 0.08594(12) 0.00028(3) 0.0571(4) Uani 1 1 d . U . . .
N31 N 0.4325(3) 0.1589(7) -0.03751(17) 0.0587(18) Uani 1 1 d . U . . .
N41 N 0.4054(3) -0.0121(6) 0.00681(17) 0.0564(18) Uani 1 1 d . U . . .
C71 C 0.3212(3) -0.0790(8) 0.0042(3) 0.067(3) Uani 1 1 d . U . . .
H71A H 0.3354 -0.1516 0.0116 0.100 Uiso 1 1 calc R U . . .
H71B H 0.3001 -0.0943 -0.0141 0.100 Uiso 1 1 calc R U . . .
H71C H 0.3021 -0.0443 0.0214 0.100 Uiso 1 1 calc R U . . .
C81 C 0.3609(4) 0.0035(8) -0.0056(2) 0.059(2) Uani 1 1 d . U . . .
C91 C 0.3507(3) 0.0911(8) -0.0283(2) 0.057(2) Uani 1 1 d . U . . .
C101 C 0.3855(4) 0.1552(8) -0.0459(2) 0.060(2) Uani 1 1 d . U . . .
C111 C 0.3686(4) 0.2176(9) -0.0755(2) 0.071(3) Uani 1 1 d . U . . .
H11D H 0.3542 0.2920 -0.0696 0.106 Uiso 1 1 calc R U . . .
H11E H 0.3444 0.1703 -0.0865 0.106 Uiso 1 1 calc R U . . .
H11F H 0.3962 0.2310 -0.0897 0.106 Uiso 1 1 calc R U . . .
C121 C 0.2975(4) 0.1084(10) -0.0372(3) 0.078(3) Uani 1 1 d . U . . .
H12A H 0.2894 0.0588 -0.0553 0.117 Uiso 1 1 calc R U . . .
H12B H 0.2920 0.1895 -0.0429 0.117 Uiso 1 1 calc R U . . .
H12C H 0.2771 0.0880 -0.0190 0.117 Uiso 1 1 calc R U . . .
C92 C 0.4658(4) 0.2198(9) -0.0576(2) 0.063(2) Uani 1 1 d . U . . .
C102 C 0.4698(4) 0.3423(9) -0.0566(2) 0.068(2) Uani 1 1 d . U . . .
C112 C 0.5042(4) 0.3950(10) -0.0758(2) 0.074(3) Uani 1 1 d . U . . .
H112 H 0.5063 0.4769 -0.0761 0.088 Uiso 1 1 calc R U . . .
C122 C 0.5350(4) 0.3316(10) -0.0943(2) 0.083(3) Uani 1 1 d . U . . .
H122 H 0.5583 0.3696 -0.1072 0.099 Uiso 1 1 calc R U . . .
C132 C 0.5323(4) 0.2117(10) -0.0942(2) 0.076(3) Uani 1 1 d . U . . .
H132 H 0.5547 0.1681 -0.1063 0.091 Uiso 1 1 calc R U . . .
C142 C 0.4975(4) 0.1547(8) -0.0767(2) 0.064(2) Uani 1 1 d . U . . .
C152 C 0.4389(4) 0.4129(9) -0.0343(2) 0.076(3) Uani 1 1 d . U . . .
H15A H 0.4063 0.3799 -0.0335 0.113 Uiso 1 1 calc R U . . .
H15B H 0.4371 0.4927 -0.0421 0.113 Uiso 1 1 calc R U . . .
H15C H 0.4531 0.4120 -0.0130 0.113 Uiso 1 1 calc R U . . .
C162 C 0.4938(4) 0.0261(8) -0.0773(3) 0.076(3) Uani 1 1 d . U . . .
H16A H 0.5043 -0.0054 -0.0568 0.114 Uiso 1 1 calc R U . . .
H16B H 0.5145 -0.0044 -0.0943 0.114 Uiso 1 1 calc R U . . .
H16C H 0.4602 0.0035 -0.0814 0.114 Uiso 1 1 calc R U . . .
C93 C 0.4148(3) -0.1082(8) 0.0278(2) 0.057(2) Uani 1 1 d . U . . .
C103 C 0.4067(4) -0.0958(9) 0.0605(2) 0.068(3) Uani 1 1 d . U . . .
C113 C 0.4218(4) -0.1885(9) 0.0803(2) 0.069(3) Uani 1 1 d . U . . .
H113 H 0.4165 -0.1835 0.1025 0.082 Uiso 1 1 calc R U . . .
C123 C 0.4442(4) -0.2859(9) 0.0680(2) 0.067(3) Uani 1 1 d . U . . .
H123 H 0.4549 -0.3457 0.0818 0.081 Uiso 1 1 calc R U . . .
C133 C 0.4508(3) -0.2955(8) 0.0351(2) 0.062(2) Uani 1 1 d . U . . .
H133 H 0.4653 -0.3633 0.0266 0.074 Uiso 1 1 calc R U . . .
C143 C 0.4364(3) -0.2062(8) 0.0144(2) 0.057(2) Uani 1 1 d . U . . .
C153 C 0.3833(4) 0.0066(9) 0.0748(3) 0.084(3) Uani 1 1 d . U . . .
H15D H 0.3841 0.0709 0.0597 0.126 Uiso 1 1 calc R U . . .
H15E H 0.4006 0.0285 0.0942 0.126 Uiso 1 1 calc R U . . .
H15F H 0.3497 -0.0119 0.0800 0.126 Uiso 1 1 calc R U . . .
C163 C 0.4444(4) -0.2171(9) -0.0207(2) 0.069(3) Uani 1 1 d . U . . .
H16D H 0.4144 -0.1991 -0.0320 0.104 Uiso 1 1 calc R U . . .
H16E H 0.4544 -0.2963 -0.0258 0.104 Uiso 1 1 calc R U . . .
H16F H 0.4697 -0.1630 -0.0274 0.104 Uiso 1 1 calc R U . . .
Fe3 Fe 0.81583(5) 0.01105(14) 0.24967(3) 0.0649(4) Uani 1 1 d . . . . .
N51 N 0.8674(3) -0.0978(7) 0.26226(18) 0.065(2) Uani 1 1 d . . . . .
N61 N 0.8023(3) -0.0807(7) 0.21114(18) 0.063(2) Uani 1 1 d . . . . .
C15 C 0.9175(4) -0.2716(9) 0.2638(3) 0.078(3) Uani 1 1 d . . . . .
H15G H 0.9378 -0.2208 0.2768 0.117 Uiso 1 1 calc R U . . .
H15H H 0.9370 -0.3050 0.2466 0.117 Uiso 1 1 calc R U . . .
H15I H 0.9044 -0.3337 0.2770 0.117 Uiso 1 1 calc R U . . .
C25 C 0.8767(4) -0.2028(9) 0.2498(2) 0.064(2) Uani 1 1 d . . . . .
C35 C 0.8521(4) -0.2478(9) 0.2238(3) 0.071(3) Uani 1 1 d . . . . .
C45 C 0.8192(4) -0.1846(10) 0.2036(2) 0.069(3) Uani 1 1 d . . . . .
C55 C 0.8050(4) -0.2419(10) 0.1723(3) 0.087(3) Uani 1 1 d . . . . .
H55A H 0.7823 -0.3049 0.1766 0.131 Uiso 1 1 calc R U . . .
H55B H 0.8339 -0.2730 0.1620 0.131 Uiso 1 1 calc R U . . .
H55C H 0.7898 -0.1847 0.1584 0.131 Uiso 1 1 calc R U . . .
C65 C 0.8645(5) -0.3722(10) 0.2135(3) 0.102(4) Uani 1 1 d . . . . .
H65A H 0.8922 -0.3709 0.1990 0.153 Uiso 1 1 calc R U . . .
H65B H 0.8366 -0.4065 0.2027 0.153 Uiso 1 1 calc R U . . .
H65C H 0.8725 -0.4184 0.2323 0.153 Uiso 1 1 calc R U . . .
C16 C 0.8995(4) -0.0496(10) 0.2850(2) 0.069(3) Uani 1 1 d . . . . .
C26 C 0.8931(4) -0.0675(9) 0.3184(3) 0.071(3) Uani 1 1 d . . . . .
C36 C 0.9243(4) -0.0149(11) 0.3393(3) 0.082(3) Uani 1 1 d . . . . .
H36 H 0.9206 -0.0274 0.3615 0.098 Uiso 1 1 calc R U . . .
C46 C 0.9608(4) 0.0554(10) 0.3285(3) 0.077(3) Uani 1 1 d . . . . .
H46 H 0.9813 0.0923 0.3435 0.092 Uiso 1 1 calc R U . . .
C56 C 0.9681(4) 0.0735(10) 0.2971(3) 0.077(3) Uani 1 1 d . . . . .
H56 H 0.9945 0.1197 0.2903 0.093 Uiso 1 1 calc R U . . .
C66 C 0.9367(4) 0.0242(9) 0.2744(2) 0.070(3) Uani 1 1 d . . . . .
C76 C 0.8529(4) -0.1448(11) 0.3299(2) 0.086(3) Uani 1 1 d . . . . .
H76A H 0.8217 -0.1068 0.3262 0.129 Uiso 1 1 calc R U . . .
H76B H 0.8569 -0.1595 0.3527 0.129 Uiso 1 1 calc R U . . .
H76C H 0.8539 -0.2182 0.3183 0.129 Uiso 1 1 calc R U . . .
C86 C 0.9444(4) 0.0451(10) 0.2391(2) 0.074(3) Uani 1 1 d . . . . .
H86A H 0.9462 -0.0293 0.2280 0.111 Uiso 1 1 calc R U . . .
H86B H 0.9746 0.0877 0.2359 0.111 Uiso 1 1 calc R U . . .
H86C H 0.9174 0.0904 0.2306 0.111 Uiso 1 1 calc R U . . .
C17 C 0.7764(4) -0.0153(9) 0.1874(2) 0.069(3) Uani 1 1 d . . . . .
C27 C 0.7257(4) -0.0121(9) 0.1887(2) 0.073(3) Uani 1 1 d . . . . .
C37 C 0.7031(5) 0.0647(11) 0.1673(3) 0.084(3) Uani 1 1 d . . . . .
H37 H 0.6688 0.0697 0.1678 0.101 Uiso 1 1 calc R U . . .
C47 C 0.7270(6) 0.1314(11) 0.1462(3) 0.092(4) Uani 1 1 d . . . . .
H47 H 0.7098 0.1810 0.1321 0.111 Uiso 1 1 calc R U . . .
C57 C 0.7777(5) 0.1264(10) 0.1453(2) 0.080(3) Uani 1 1 d . . . . .
H57 H 0.7951 0.1729 0.1306 0.096 Uiso 1 1 calc R U . . .
C67 C 0.8027(4) 0.0531(10) 0.1661(2) 0.073(3) Uani 1 1 d . . . . .
C77 C 0.6968(4) -0.0837(10) 0.2107(2) 0.079(3) Uani 1 1 d . . . . .
H77A H 0.7129 -0.1582 0.2140 0.119 Uiso 1 1 calc R U . . .
H77B H 0.6647 -0.0966 0.2017 0.119 Uiso 1 1 calc R U . . .
H77C H 0.6937 -0.0437 0.2312 0.119 Uiso 1 1 calc R U . . .
C87 C 0.8570(4) 0.0455(11) 0.1647(3) 0.084(3) Uani 1 1 d . . . . .
H87A H 0.8703 0.0603 0.1859 0.125 Uiso 1 1 calc R U . . .
H87B H 0.8694 0.1033 0.1498 0.125 Uiso 1 1 calc R U . . .
H87C H 0.8665 -0.0319 0.1577 0.125 Uiso 1 1 calc R U . . .
Fe4 Fe 0.59779(5) 0.41046(12) 0.31826(3) 0.0617(4) Uani 1 1 d . . . . .
N71 N 0.5665(3) 0.3394(6) 0.35557(18) 0.062(2) Uani 1 1 d . . . . .
N81 N 0.5407(3) 0.5117(6) 0.31097(17) 0.063(2) Uani 1 1 d . . . . .
C75 C 0.5023(4) 0.2827(9) 0.3928(2) 0.076(3) Uani 1 1 d . . . . .
H75A H 0.4872 0.2096 0.3866 0.114 Uiso 1 1 calc R U . . .
H75B H 0.4789 0.3301 0.4044 0.114 Uiso 1 1 calc R U . . .
H75C H 0.5302 0.2669 0.4066 0.114 Uiso 1 1 calc R U . . .
C85 C 0.5186(4) 0.3457(8) 0.3640(2) 0.062(2) Uani 1 1 d . . . . .
C95 C 0.4857(4) 0.4118(8) 0.3467(2) 0.060(2) Uani 1 1 d . . . . .
C105 C 0.4961(4) 0.4990(8) 0.3244(2) 0.062(2) Uani 1 1 d . . . . .
C115 C 0.4572(4) 0.5845(9) 0.3146(3) 0.079(3) Uani 1 1 d . . . . .
H11G H 0.4723 0.6570 0.3078 0.119 Uiso 1 1 calc R U . . .
H11H H 0.4358 0.5995 0.3327 0.119 Uiso 1 1 calc R U . . .
H11I H 0.4384 0.5521 0.2970 0.119 Uiso 1 1 calc R U . . .
C125 C 0.4324(4) 0.3957(9) 0.3550(2) 0.073(3) Uani 1 1 d . . . . .
H12D H 0.4255 0.3132 0.3576 0.110 Uiso 1 1 calc R U . . .
H12E H 0.4124 0.4272 0.3379 0.110 Uiso 1 1 calc R U . . .
H12F H 0.4252 0.4365 0.3749 0.110 Uiso 1 1 calc R U . . .
C96 C 0.5992(4) 0.2768(9) 0.3757(2) 0.066(3) Uani 1 1 d . . . . .
C106 C 0.6312(4) 0.3398(9) 0.3948(2) 0.070(3) Uani 1 1 d . . . . .
C116 C 0.6656(4) 0.2802(11) 0.4128(2) 0.080(3) Uani 1 1 d . . . . .
H116 H 0.6880 0.3219 0.4255 0.096 Uiso 1 1 calc R U . . .
C126 C 0.6671(5) 0.1611(12) 0.4121(3) 0.091(4) Uani 1 1 d . . . . .
H126 H 0.6897 0.1205 0.4249 0.110 Uiso 1 1 calc R U . . .
C136 C 0.6358(5) 0.1013(11) 0.3926(3) 0.084(3) Uani 1 1 d . . . . .
H136 H 0.6375 0.0193 0.3922 0.100 Uiso 1 1 calc R U . . .
C146 C 0.6028(4) 0.1548(9) 0.3743(2) 0.068(3) Uani 1 1 d . . . . .
C156 C 0.6281(4) 0.4710(9) 0.3963(2) 0.074(3) Uani 1 1 d . . . . .
H15J H 0.6406 0.5039 0.3765 0.111 Uiso 1 1 calc R U . . .
H15K H 0.6473 0.4992 0.4142 0.111 Uiso 1 1 calc R U . . .
H15L H 0.5943 0.4943 0.3991 0.111 Uiso 1 1 calc R U . . .
C166 C 0.5717(4) 0.0882(9) 0.3517(3) 0.085(3) Uani 1 1 d . . . . .
H16G H 0.5388 0.1193 0.3522 0.128 Uiso 1 1 calc R U . . .
H16H H 0.5711 0.0066 0.3580 0.128 Uiso 1 1 calc R U . . .
H16I H 0.5848 0.0950 0.3302 0.128 Uiso 1 1 calc R U . . .
C97 C 0.5515(4) 0.6096(9) 0.2914(2) 0.062(2) Uani 1 1 d . . . . .
C107 C 0.5720(4) 0.7107(9) 0.3055(2) 0.068(3) Uani 1 1 d . . . . .
C117 C 0.5875(4) 0.7980(9) 0.2855(3) 0.072(3) Uani 1 1 d . . . . .
H117 H 0.6018 0.8654 0.2943 0.086 Uiso 1 1 calc R U . . .
C127 C 0.5826(4) 0.7892(9) 0.2529(3) 0.075(3) Uani 1 1 d . . . . .
H127 H 0.5928 0.8513 0.2398 0.090 Uiso 1 1 calc R U . . .
C137 C 0.5632(4) 0.6927(10) 0.2393(3) 0.085(3) Uani 1 1 d . . . . .
H137 H 0.5613 0.6872 0.2168 0.102 Uiso 1 1 calc R U . . .
C147 C 0.5459(4) 0.6004(9) 0.2584(3) 0.076(3) Uani 1 1 d . . . . .
C157 C 0.5780(4) 0.7207(9) 0.3406(2) 0.074(3) Uani 1 1 d . . . . .
H15M H 0.5467 0.7088 0.3510 0.112 Uiso 1 1 calc R U . . .
H15N H 0.5902 0.7978 0.3458 0.112 Uiso 1 1 calc R U . . .
H15O H 0.6009 0.6621 0.3480 0.112 Uiso 1 1 calc R U . . .
C167 C 0.5228(5) 0.4931(10) 0.2437(3) 0.093(4) Uani 1 1 d . . . . .
H16J H 0.5431 0.4255 0.2480 0.139 Uiso 1 1 calc R U . . .
H16K H 0.5197 0.5039 0.2207 0.139 Uiso 1 1 calc R U . . .
H16L H 0.4907 0.4810 0.2530 0.139 Uiso 1 1 calc R U . . .
N54 N 0.8169(3) 0.1803(7) 0.2502(2) 0.066(2) Uani 1 1 d . . . . .
N64 N 0.7598(3) -0.0176(8) 0.28277(18) 0.066(2) Uani 1 1 d . . . . .
N74 N 0.5969(3) 0.2805(7) 0.28327(18) 0.063(2) Uani 1 1 d . . . . .
N84 N 0.6638(3) 0.4615(7) 0.3136(2) 0.069(2) Uani 1 1 d . . . . .
C214 C 0.7775(4) 0.2411(11) 0.2371(3) 0.076(3) Uani 1 1 d . . . . .
H214 H 0.7569 0.1994 0.2231 0.091 Uiso 1 1 calc R U . . .
C224 C 0.7665(4) 0.3519(10) 0.2425(3) 0.080(3) Uani 1 1 d . . . . .
H224 H 0.7389 0.3830 0.2322 0.096 Uiso 1 1 calc R U . . .
C234 C 0.7948(5) 0.4298(11) 0.2640(3) 0.092(4) Uani 1 1 d . . . . .
H234 H 0.8081 0.4933 0.2504 0.111 Uiso 1 1 calc R U . . .
C244 C 0.8363(4) 0.3628(11) 0.2760(3) 0.090(3) Uani 1 1 d . . . . .
H244 H 0.8592 0.4020 0.2889 0.108 Uiso 1 1 calc R U . . .
C254 C 0.8439(4) 0.2500(12) 0.2700(3) 0.088(3) Uani 1 1 d . . . . .
H254 H 0.8706 0.2149 0.2804 0.105 Uiso 1 1 calc R U . . .
C264 C 0.6770(4) 0.5393(9) 0.2896(3) 0.075(3) Uani 1 1 d . . . . .
H264 H 0.6520 0.5832 0.2799 0.090 Uiso 1 1 calc R U . . .
C274 C 0.7228(5) 0.5569(11) 0.2791(3) 0.100(4) Uani 1 1 d . . . . .
H274 H 0.7284 0.6130 0.2630 0.120 Uiso 1 1 calc R U . . .
C284 C 0.7652(5) 0.4898(11) 0.2922(3) 0.091(4) Uani 1 1 d . . . . .
H284 H 0.7873 0.5461 0.3029 0.109 Uiso 1 1 calc R U . . .
C294 C 0.7480(5) 0.4068(10) 0.3167(3) 0.097(4) Uani 1 1 d . . . . .
H294 H 0.7710 0.3564 0.3261 0.117 Uiso 1 1 calc R U . . .
C304 C 0.7017(5) 0.3987(10) 0.3264(3) 0.082(3) Uani 1 1 d . . . . .
H304 H 0.6946 0.3463 0.3431 0.098 Uiso 1 1 calc R U . . .
C314 C 0.7443(4) -0.1275(11) 0.2883(2) 0.077(3) Uani 1 1 d . . . . .
H314 H 0.7578 -0.1882 0.2759 0.092 Uiso 1 1 calc R U . . .
C324 C 0.7101(4) -0.1554(10) 0.3109(2) 0.076(3) Uani 1 1 d . . . . .
H324 H 0.6996 -0.2327 0.3140 0.091 Uiso 1 1 calc R U . . .
C334 C 0.6918(4) -0.0642(12) 0.3290(3) 0.087(3) Uani 1 1 d . . . . .
H334 H 0.6686 -0.0795 0.3451 0.105 Uiso 1 1 calc R U . . .
C344 C 0.7067(4) 0.0471(11) 0.3238(3) 0.080(3) Uani 1 1 d . . . . .
H344 H 0.6940 0.1092 0.3359 0.096 Uiso 1 1 calc R U . . .
C354 C 0.7405(4) 0.0666(9) 0.3006(2) 0.069(3) Uani 1 1 d . . . . .
H354 H 0.7508 0.1438 0.2970 0.083 Uiso 1 1 calc R U . . .
C364 C 0.5561(4) 0.2206(9) 0.2765(3) 0.072(3) Uani 1 1 d . . . . .
H364 H 0.5287 0.2324 0.2897 0.086 Uiso 1 1 calc R U . . .
C374 C 0.5520(4) 0.1441(9) 0.2517(3) 0.076(3) Uani 1 1 d . . . . .
H374 H 0.5225 0.1044 0.2481 0.091 Uiso 1 1 calc R U . . .
C384 C 0.5907(5) 0.1258(10) 0.2325(3) 0.084(3) Uani 1 1 d . . . . .
H384 H 0.5886 0.0759 0.2146 0.101 Uiso 1 1 calc R U . . .
C394 C 0.6328(4) 0.1813(9) 0.2397(2) 0.076(3) Uani 1 1 d . . . . .
H394 H 0.6610 0.1671 0.2274 0.091 Uiso 1 1 calc R U . . .
C404 C 0.6348(4) 0.2566(8) 0.2643(2) 0.062(2) Uani 1 1 d . . . . .
H404 H 0.6645 0.2945 0.2685 0.075 Uiso 1 1 calc R U . . .
N10 N 0.4417(4) 0.5700(9) 0.1471(2) 0.082(3) Uani 1 1 d . . . . .
C20 C 0.3946(5) 0.5687(11) 0.1423(3) 0.090(3) Uani 1 1 d . . . . .
H20 H 0.3827 0.5346 0.1233 0.108 Uiso 1 1 calc R U . . .
C30 C 0.3624(5) 0.6138(12) 0.1633(4) 0.096(4) Uani 1 1 d . . . . .
H30 H 0.3288 0.6094 0.1589 0.115 Uiso 1 1 calc R U . . .
C40 C 0.3775(6) 0.6638(12) 0.1897(4) 0.106(4) Uani 1 1 d . . . . .
H40 H 0.3551 0.6981 0.2040 0.128 Uiso 1 1 calc R U . . .
C50 C 0.4262(7) 0.6654(11) 0.1962(3) 0.112(4) Uani 1 1 d . . . . .
H50 H 0.4385 0.6954 0.2156 0.134 Uiso 1 1 calc R U . . .
C60 C 0.4568(4) 0.6204(10) 0.1726(3) 0.087(3) Uani 1 1 d . . . . .
H60 H 0.4907 0.6275 0.1757 0.105 Uiso 1 1 calc R U . . .
C70 C 0.4650(6) 0.2356(15) 0.1696(4) 0.133(5) Uani 1 1 d . . . . .
H70A H 0.4516 0.2972 0.1562 0.200 Uiso 1 1 calc R U . . .
H70B H 0.4885 0.2686 0.1845 0.200 Uiso 1 1 calc R U . . .
H70C H 0.4389 0.1984 0.1815 0.200 Uiso 1 1 calc R U . . .
C80 C 0.4893(8) 0.1486(19) 0.1492(4) 0.155(7) Uani 1 1 d . . . . .
H80B H 0.4659 0.1209 0.1331 0.187 Uiso 1 1 calc R U . . .
H80C H 0.5162 0.1866 0.1378 0.187 Uiso 1 1 calc R U . . .
O90 O 0.5068(4) 0.0565(9) 0.1652(2) 0.115(3) Uani 1 1 d . . . . .
C100 C 0.5274(8) -0.0371(17) 0.1444(4) 0.150(6) Uani 1 1 d . . . . .
H10C H 0.5025 -0.0653 0.1293 0.181 Uiso 1 1 calc R U . . .
H10D H 0.5551 -0.0071 0.1320 0.181 Uiso 1 1 calc R U . . .
C110 C 0.5424(7) -0.1275(15) 0.1646(4) 0.139(6) Uani 1 1 d . . . . .
H11J H 0.5478 -0.1976 0.1520 0.208 Uiso 1 1 calc R U . . .
H11K H 0.5174 -0.1423 0.1806 0.208 Uiso 1 1 calc R U . . .
H11L H 0.5725 -0.1053 0.1752 0.208 Uiso 1 1 calc R U . . .
C120 C 0.6825(5) 0.1417(13) -0.1246(4) 0.118(5) Uani 1 1 d . . . . .
H12G H 0.6731 0.1051 -0.1447 0.177 Uiso 1 1 calc R U . . .
H12H H 0.7097 0.1942 -0.1283 0.177 Uiso 1 1 calc R U . . .
H12I H 0.6552 0.1855 -0.1160 0.177 Uiso 1 1 calc R U . . .
C130 C 0.6974(6) 0.0499(15) -0.1011(4) 0.121(5) Uani 1 1 d . . . . .
H13A H 0.7227 0.0000 -0.1104 0.145 Uiso 1 1 calc R U . . .
H13B H 0.7105 0.0862 -0.0816 0.145 Uiso 1 1 calc R U . . .
O140 O 0.6551(4) -0.0188(9) -0.0933(2) 0.118(3) Uani 1 1 d . . . . .
C150 C 0.6658(6) -0.1028(15) -0.0701(4) 0.132(6) Uani 1 1 d . . . . .
H15P H 0.6773 -0.0657 -0.0503 0.159 Uiso 1 1 calc R U . . .
H15Q H 0.6912 -0.1562 -0.0779 0.159 Uiso 1 1 calc R U . . .
C160 C 0.6190(6) -0.1675(17) -0.0642(4) 0.153(7) Uani 1 1 d . . . . .
H16M H 0.6058 -0.1944 -0.0845 0.230 Uiso 1 1 calc R U . . .
H16N H 0.5958 -0.1159 -0.0539 0.230 Uiso 1 1 calc R U . . .
H16O H 0.6253 -0.2341 -0.0504 0.230 Uiso 1 1 calc R U . . .
C170 C 0.7486(6) 0.6530(14) -0.1201(4) 0.129(5) Uani 1 1 d . . . . .
H17A H 0.7460 0.6957 -0.1402 0.194 Uiso 1 1 calc R U . . .
H17B H 0.7750 0.5967 -0.1217 0.194 Uiso 1 1 calc R U . . .
H17C H 0.7554 0.7073 -0.1028 0.194 Uiso 1 1 calc R U . . .
C180 C 0.7008(6) 0.5892(14) -0.1134(4) 0.123(5) Uani 1 1 d . . . . .
H18A H 0.6761 0.6445 -0.1059 0.147 Uiso 1 1 calc R U . . .
H18B H 0.6889 0.5519 -0.1331 0.147 Uiso 1 1 calc R U . . .
O190 O 0.7102(4) 0.5014(9) -0.0889(2) 0.122(3) Uani 1 1 d . . . . .
C200 C 0.6685(6) 0.4401(16) -0.0798(4) 0.128(5) Uani 1 1 d . . . . .
H20A H 0.6533 0.4051 -0.0988 0.154 Uiso 1 1 calc R U . . .
H20B H 0.6449 0.4939 -0.0701 0.154 Uiso 1 1 calc R U . . .
C210 C 0.6820(6) 0.3433(16) -0.0555(4) 0.143(6) Uani 1 1 d . . . . .
H21A H 0.7113 0.3035 -0.0627 0.215 Uiso 1 1 calc R U . . .
H21B H 0.6554 0.2877 -0.0540 0.215 Uiso 1 1 calc R U . . .
H21C H 0.6878 0.3780 -0.0346 0.215 Uiso 1 1 calc R U . . .
C4B C 0.6295(11) 0.170(2) 0.0941(10) 0.097(9) Uani 0.42 1 d D U P B 2
H4 H 0.6016 0.1460 0.1056 0.116 Uiso 0.42 1 calc R U P B 2
C3B C 0.6559(13) 0.090(3) 0.0770(8) 0.106(10) Uani 0.42 1 d D U P B 2
H3 H 0.6516 0.0098 0.0803 0.127 Uiso 0.42 1 calc R U P B 2
C8B C 0.6242(12) -0.057(3) 0.0120(8) 0.109(8) Uani 0.42 1 d D U P B 2
H8 H 0.6553 -0.0921 0.0132 0.130 Uiso 0.42 1 calc R U P B 2
C7B C 0.5875(9) -0.086(4) 0.0326(10) 0.110(15) Uani 0.42 1 d D U P B 2
H7 H 0.5952 -0.1369 0.0495 0.131 Uiso 0.42 1 calc R U P B 2
C5B C 0.6438(10) 0.285(2) 0.0945(7) 0.083(8) Uani 0.42 1 d D U P B 2
H5 H 0.6306 0.3391 0.1091 0.100 Uiso 0.42 1 calc R U P B 2
C9B C 0.6129(9) 0.025(3) -0.0103(8) 0.098(8) Uani 0.42 1 d D U P B 2
H9 H 0.6342 0.0410 -0.0274 0.118 Uiso 0.42 1 calc R U P B 2
C2B C 0.6887(17) 0.131(3) 0.0550(13) 0.124(16) Uani 0.42 1 d D U P B 2
H2 H 0.6998 0.0769 0.0396 0.148 Uiso 0.42 1 calc R U P B 2


_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 N14 1.956(10) . ?
Fe1 N11 1.961(8) . ?
Fe1 N21 1.971(9) . ?
Fe1 N24 2.085(8) . ?
N11 C21 1.363(11) . ?
N11 C12 1.432(12) . ?
N21 C41 1.358(13) . ?
N21 C13 1.420(13) . ?
C11 C21 1.542(14) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C21 C31 1.404(14) . ?
C31 C41 1.431(15) . ?
C31 C61 1.550(15) . ?
C41 C51 1.508(14) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C12 C62 1.380(13) . ?
C12 C22 1.403(14) . ?
C22 C32 1.404(14) . ?
C22 C82 1.477(14) . ?
C32 C42 1.385(15) . ?
C32 H32 0.9500 . ?
C42 C52 1.357(15) . ?
C42 H42 0.9500 . ?
C52 C62 1.397(14) . ?
C52 H52 0.9500 . ?
C62 C72 1.506(14) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C13 C63 1.409(14) . ?
C13 C23 1.428(16) . ?
C23 C33 1.375(17) . ?
C23 C73 1.540(16) . ?
C33 C43 1.400(17) . ?
C33 H33 0.9500 . ?
C43 C53 1.382(17) . ?
C43 H43 0.9500 . ?
C53 C63 1.404(16) . ?
C53 H53 0.9500 . ?
C63 C83 1.522(15) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
N14 C14 1.402(13) . ?
N14 C54 1.42(2) . ?
N14 C5B 1.43(2) . ?
N24 C154 1.344(12) . ?
N24 C114 1.359(12) . ?
N34 C204 1.339(11) . ?
N34 C164 1.359(11) . ?
N34 Fe2 2.095(8) . ?
N44 C64 1.394(11) . ?
N44 C10B 1.404(12) . ?
N44 Fe2 1.949(8) . ?
C14 C2B 1.37(2) . ?
C14 C24 1.42(3) . ?
C14 H14 0.9500 . ?
C24 C34 1.555(18) . ?
C24 H24 0.9500 . ?
C34 C44 1.512(18) . ?
C34 C84 1.526(17) . ?
C34 H34 1.0000 . ?
C44 C54 1.35(3) . ?
C44 H44 0.9500 . ?
C54 H54 0.9500 . ?
C64 C74 1.32(2) . ?
C64 C7B 1.40(2) . ?
C64 H64 0.9500 . ?
C74 C84 1.529(19) . ?
C74 H74 0.9500 . ?
C84 C94 1.514(17) . ?
C84 H84 1.0000 . ?
C94 C10B 1.34(2) . ?
C94 H94 0.9500 . ?
C10B C9B 1.40(2) . ?
C10B H10A 0.9500 . ?
C114 C124 1.366(14) . ?
C114 H114 0.9500 . ?
C124 C134 1.409(16) . ?
C124 H124 0.9500 . ?
C134 C144 1.338(16) . ?
C134 H134 0.9500 . ?
C144 C154 1.367(14) . ?
C144 H144 0.9500 . ?
C154 H154 0.9500 . ?
C164 C174 1.399(13) . ?
C164 H164 0.9500 . ?
C174 C184 1.370(14) . ?
C174 H174 0.9500 . ?
C184 C194 1.388(14) . ?
C184 H184 0.9500 . ?
C194 C204 1.374(13) . ?
C194 H194 0.9500 . ?
C204 H204 0.9500 . ?
Fe2 N41 1.970(8) . ?
Fe2 N31 1.984(8) . ?
N31 C101 1.347(11) . ?
N31 C92 1.436(12) . ?
N41 C81 1.349(12) . ?
N41 C93 1.442(11) . ?
C71 C81 1.513(13) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C81 C91 1.422(12) . ?
C91 C101 1.422(13) . ?
C91 C121 1.533(14) . ?
C101 C111 1.517(13) . ?
C111 H11D 0.9800 . ?
C111 H11E 0.9800 . ?
C111 H11F 0.9800 . ?
C121 H12A 0.9800 . ?
C121 H12B 0.9800 . ?
C121 H12C 0.9800 . ?
C92 C142 1.406(13) . ?
C92 C102 1.421(14) . ?
C102 C112 1.391(14) . ?
C102 C152 1.507(14) . ?
C112 C122 1.368(15) . ?
C112 H112 0.9500 . ?
C122 C132 1.389(15) . ?
C122 H122 0.9500 . ?
C132 C142 1.380(14) . ?
C132 H132 0.9500 . ?
C142 C162 1.492(14) . ?
C152 H15A 0.9800 . ?
C152 H15B 0.9800 . ?
C152 H15C 0.9800 . ?
C162 H16A 0.9800 . ?
C162 H16B 0.9800 . ?
C162 H16C 0.9800 . ?
C93 C143 1.398(12) . ?
C93 C103 1.402(13) . ?
C103 C113 1.420(13) . ?
C103 C153 1.477(14) . ?
C113 C123 1.385(14) . ?
C113 H113 0.9500 . ?
C123 C133 1.398(14) . ?
C123 H123 0.9500 . ?
C133 C143 1.409(12) . ?
C133 H133 0.9500 . ?
C143 C163 1.500(13) . ?
C153 H15D 0.9800 . ?
C153 H15E 0.9800 . ?
C153 H15F 0.9800 . ?
C163 H16D 0.9800 . ?
C163 H16E 0.9800 . ?
C163 H16F 0.9800 . ?
Fe3 N54 1.958(9) . ?
Fe3 N61 1.973(8) . ?
Fe3 N51 1.976(8) . ?
Fe3 N64 2.111(8) . ?
N51 C25 1.348(12) . ?
N51 C16 1.419(13) . ?
N61 C45 1.328(12) . ?
N61 C17 1.445(12) . ?
C15 C25 1.501(14) . ?
C15 H15G 0.9800 . ?
C15 H15H 0.9800 . ?
C15 H15I 0.9800 . ?
C25 C35 1.390(14) . ?
C35 C45 1.445(15) . ?
C35 C65 1.542(15) . ?
C45 C55 1.522(15) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C16 C66 1.411(14) . ?
C16 C26 1.430(14) . ?
C26 C36 1.376(15) . ?
C26 C76 1.508(15) . ?
C36 C46 1.373(16) . ?
C36 H36 0.9500 . ?
C46 C56 1.353(15) . ?
C46 H46 0.9500 . ?
C56 C66 1.411(15) . ?
C56 H56 0.9500 . ?
C66 C86 1.518(14) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C17 C67 1.400(15) . ?
C17 C27 1.404(15) . ?
C27 C37 1.411(15) . ?
C27 C77 1.479(15) . ?
C37 C47 1.350(17) . ?
C37 H37 0.9500 . ?
C47 C57 1.407(17) . ?
C47 H47 0.9500 . ?
C57 C67 1.400(15) . ?
C57 H57 0.9500 . ?
C67 C87 1.506(16) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
Fe4 N84 1.931(9) . ?
Fe4 N71 1.972(8) . ?
Fe4 N81 1.991(8) . ?
Fe4 N74 2.103(8) . ?
N71 C85 1.376(12) . ?
N71 C96 1.435(13) . ?
N81 C105 1.367(12) . ?
N81 C97 1.431(12) . ?
C75 C85 1.486(13) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C85 C95 1.394(13) . ?
C95 C105 1.405(13) . ?
C95 C125 1.528(14) . ?
C105 C115 1.520(14) . ?
C115 H11G 0.9800 . ?
C115 H11H 0.9800 . ?
C115 H11I 0.9800 . ?
C125 H12D 0.9800 . ?
C125 H12E 0.9800 . ?
C125 H12F 0.9800 . ?
C96 C106 1.399(14) . ?
C96 C146 1.417(14) . ?
C106 C116 1.398(14) . ?
C106 C156 1.520(14) . ?
C116 C126 1.378(16) . ?
C116 H116 0.9500 . ?
C126 C136 1.379(17) . ?
C126 H126 0.9500 . ?
C136 C146 1.345(15) . ?
C136 H136 0.9500 . ?
C146 C166 1.496(15) . ?
C156 H15J 0.9800 . ?
C156 H15K 0.9800 . ?
C156 H15L 0.9800 . ?
C166 H16G 0.9800 . ?
C166 H16H 0.9800 . ?
C166 H16I 0.9800 . ?
C97 C147 1.401(14) . ?
C97 C107 1.427(13) . ?
C107 C117 1.383(14) . ?
C107 C157 1.489(14) . ?
C117 C127 1.380(15) . ?
C117 H117 0.9500 . ?
C127 C137 1.365(15) . ?
C127 H127 0.9500 . ?
C137 C147 1.420(15) . ?
C137 H137 0.9500 . ?
C147 C167 1.527(15) . ?
C157 H15M 0.9800 . ?
C157 H15N 0.9800 . ?
C157 H15O 0.9800 . ?
C167 H16J 0.9800 . ?
C167 H16K 0.9800 . ?
C167 H16L 0.9800 . ?
N54 C254 1.377(13) . ?
N54 C214 1.410(13) . ?
N64 C354 1.340(12) . ?
N64 C314 1.361(13) . ?
N74 C404 1.345(12) . ?
N74 C364 1.355(12) . ?
N84 C304 1.385(13) . ?
N84 C264 1.400(13) . ?
C214 C224 1.337(15) . ?
C214 H214 0.9500 . ?
C224 C234 1.496(16) . ?
C224 H224 0.9500 . ?
C234 C244 1.476(17) . ?
C234 C284 1.602(17) . ?
C234 H234 1.0000 . ?
C244 C254 1.346(15) . ?
C244 H244 0.9500 . ?
C254 H254 0.9500 . ?
C264 C274 1.360(15) . ?
C264 H264 0.9500 . ?
C274 C284 1.513(17) . ?
C274 H274 0.9500 . ?
C284 C294 1.486(16) . ?
C284 H284 1.0000 . ?
C294 C304 1.347(16) . ?
C294 H294 0.9500 . ?
C304 H304 0.9500 . ?
C314 C324 1.381(14) . ?
C314 H314 0.9500 . ?
C324 C334 1.397(15) . ?
C324 H324 0.9500 . ?
C334 C344 1.370(16) . ?
C334 H334 0.9500 . ?
C344 C354 1.369(15) . ?
C344 H344 0.9500 . ?
C354 H354 0.9500 . ?
C364 C374 1.372(14) . ?
C364 H364 0.9500 . ?
C374 C384 1.361(15) . ?
C374 H374 0.9500 . ?
C384 C394 1.365(16) . ?
C384 H384 0.9500 . ?
C394 C404 1.354(13) . ?
C394 H394 0.9500 . ?
C404 H404 0.9500 . ?
N10 C60 1.292(13) . ?
N10 C20 1.321(14) . ?
C20 C30 1.360(17) . ?
C20 H20 0.9500 . ?
C30 C40 1.320(19) . ?
C30 H30 0.9500 . ?
C40 C50 1.377(19) . ?
C40 H40 0.9500 . ?
C50 C60 1.402(17) . ?
C50 H50 0.9500 . ?
C60 H60 0.9500 . ?
C70 C80 1.48(2) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C80 O90 1.350(19) . ?
C80 H80B 0.9900 . ?
C80 H80C 0.9900 . ?
O90 C100 1.503(19) . ?
C100 C110 1.41(2) . ?
C100 H10C 0.9900 . ?
C100 H10D 0.9900 . ?
C110 H11J 0.9800 . ?
C110 H11K 0.9800 . ?
C110 H11L 0.9800 . ?
C120 C130 1.51(2) . ?
C120 H12G 0.9800 . ?
C120 H12H 0.9800 . ?
C120 H12I 0.9800 . ?
C130 O140 1.452(17) . ?
C130 H13A 0.9900 . ?
C130 H13B 0.9900 . ?
O140 C150 1.409(15) . ?
C150 C160 1.52(2) . ?
C150 H15P 0.9900 . ?
C150 H15Q 0.9900 . ?
C160 H16M 0.9800 . ?
C160 H16N 0.9800 . ?
C160 H16O 0.9800 . ?
C170 C180 1.54(2) . ?
C170 H17A 0.9800 . ?
C170 H17B 0.9800 . ?
C170 H17C 0.9800 . ?
C180 O190 1.470(16) . ?
C180 H18A 0.9900 . ?
C180 H18B 0.9900 . ?
O190 C200 1.407(17) . ?
C200 C210 1.56(2) . ?
C200 H20A 0.9900 . ?
C200 H20B 0.9900 . ?
C210 H21A 0.9800 . ?
C210 H21B 0.9800 . ?
C210 H21C 0.9800 . ?
C4B C3B 1.38(2) . ?
C4B C5B 1.39(2) . ?
C4B H4 0.9500 . ?
C3B C2B 1.38(2) . ?
C3B H3 0.9500 . ?
C8B C9B 1.37(2) . ?
C8B C7B 1.37(2) . ?
C8B H8 0.9500 . ?
C7B H7 0.9500 . ?
C5B H5 0.9500 . ?
C9B H9 0.9500 . ?
C2B H2 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N14 Fe1 N11 129.0(4) . . ?
N14 Fe1 N21 122.4(4) . . ?
N11 Fe1 N21 91.3(3) . . ?
N14 Fe1 N24 99.3(3) . . ?
N11 Fe1 N24 105.4(3) . . ?
N21 Fe1 N24 107.7(3) . . ?
C21 N11 C12 118.7(8) . . ?
C21 N11 Fe1 127.1(7) . . ?
C12 N11 Fe1 114.1(6) . . ?
C41 N21 C13 120.3(9) . . ?
C41 N21 Fe1 128.0(7) . . ?
C13 N21 Fe1 111.1(7) . . ?
C21 C11 H11A 109.5 . . ?
C21 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C21 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N11 C21 C31 124.2(9) . . ?
N11 C21 C11 119.0(9) . . ?
C31 C21 C11 116.7(9) . . ?
C21 C31 C41 125.0(10) . . ?
C21 C31 C61 116.6(10) . . ?
C41 C31 C61 117.9(9) . . ?
N21 C41 C31 122.5(9) . . ?
N21 C41 C51 118.7(10) . . ?
C31 C41 C51 118.8(10) . . ?
C41 C51 H51A 109.5 . . ?
C41 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C41 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C31 C61 H61A 109.5 . . ?
C31 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C31 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C62 C12 C22 122.1(9) . . ?
C62 C12 N11 121.1(9) . . ?
C22 C12 N11 116.8(8) . . ?
C12 C22 C32 117.8(9) . . ?
C12 C22 C82 121.1(9) . . ?
C32 C22 C82 121.0(9) . . ?
C42 C32 C22 120.1(11) . . ?
C42 C32 H32 120.0 . . ?
C22 C32 H32 120.0 . . ?
C52 C42 C32 120.6(11) . . ?
C52 C42 H42 119.7 . . ?
C32 C42 H42 119.7 . . ?
C42 C52 C62 121.6(11) . . ?
C42 C52 H52 119.2 . . ?
C62 C52 H52 119.2 . . ?
C12 C62 C52 117.8(10) . . ?
C12 C62 C72 121.4(9) . . ?
C52 C62 C72 120.8(10) . . ?
C62 C72 H72A 109.5 . . ?
C62 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C62 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C22 C82 H82A 109.5 . . ?
C22 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C22 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C63 C13 N21 120.7(9) . . ?
C63 C13 C23 119.8(10) . . ?
N21 C13 C23 119.3(10) . . ?
C33 C23 C13 119.7(11) . . ?
C33 C23 C73 121.3(11) . . ?
C13 C23 C73 119.0(10) . . ?
C23 C33 C43 120.7(12) . . ?
C23 C33 H33 119.6 . . ?
C43 C33 H33 119.6 . . ?
C53 C43 C33 119.8(12) . . ?
C53 C43 H43 120.1 . . ?
C33 C43 H43 120.1 . . ?
C43 C53 C63 121.4(11) . . ?
C43 C53 H53 119.3 . . ?
C63 C53 H53 119.3 . . ?
C53 C63 C13 118.5(10) . . ?
C53 C63 C83 120.9(10) . . ?
C13 C63 C83 120.5(10) . . ?
C23 C73 H73A 109.5 . . ?
C23 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C23 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C63 C83 H83A 109.5 . . ?
C63 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C63 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C14 N14 C54 104.9(11) . . ?
C14 N14 C5B 125.7(15) . . ?
C14 N14 Fe1 125.3(7) . . ?
C54 N14 Fe1 125.1(11) . . ?
C5B N14 Fe1 108.8(13) . . ?
C154 N24 C114 115.5(9) . . ?
C154 N24 Fe1 120.1(7) . . ?
C114 N24 Fe1 124.3(7) . . ?
C204 N34 C164 116.2(8) . . ?
C204 N34 Fe2 124.2(6) . . ?
C164 N34 Fe2 119.6(6) . . ?
C64 N44 C10B 112.7(8) . . ?
C64 N44 Fe2 121.1(7) . . ?
C10B N44 Fe2 123.1(7) . . ?
C2B C14 N14 110.6(19) . . ?
N14 C14 C24 131.1(14) . . ?
N14 C14 H14 114.5 . . ?
C24 C14 H14 114.5 . . ?
C14 C24 C34 120(2) . . ?
C14 C24 H24 119.8 . . ?
C34 C24 H24 119.8 . . ?
C44 C34 C84 113.6(13) . . ?
C44 C34 C24 107.0(15) . . ?
C84 C34 C24 113.4(15) . . ?
C44 C34 H34 107.5 . . ?
C84 C34 H34 107.5 . . ?
C24 C34 H34 107.5 . . ?
C54 C44 C34 122.9(16) . . ?
C54 C44 H44 118.6 . . ?
C34 C44 H44 118.6 . . ?
C44 C54 N14 133.2(18) . . ?
C44 C54 H54 113.4 . . ?
N14 C54 H54 113.4 . . ?
C74 C64 N44 128.1(13) . . ?
N44 C64 C7B 117(2) . . ?
C74 C64 H64 115.9 . . ?
N44 C64 H64 115.9 . . ?
C64 C74 C84 121.2(17) . . ?
C64 C74 H74 119.4 . . ?
C84 C74 H74 119.4 . . ?
C94 C84 C34 114.3(14) . . ?
C94 C84 C74 109.1(14) . . ?
C34 C84 C74 111.8(14) . . ?
C94 C84 H84 107.1 . . ?
C34 C84 H84 107.1 . . ?
C74 C84 H84 107.1 . . ?
C10B C94 C84 122.9(15) . . ?
C10B C94 H94 118.6 . . ?
C84 C94 H94 118.6 . . ?
C94 C10B N44 125.1(12) . . ?
C9B C10B N44 120.7(16) . . ?
C94 C10B H10A 117.4 . . ?
N44 C10B H10A 117.4 . . ?
N24 C114 C124 122.9(10) . . ?
N24 C114 H114 118.5 . . ?
C124 C114 H114 118.5 . . ?
C114 C124 C134 119.1(11) . . ?
C114 C124 H124 120.4 . . ?
C134 C124 H124 120.4 . . ?
C144 C134 C124 118.2(11) . . ?
C144 C134 H134 120.9 . . ?
C124 C134 H134 120.9 . . ?
C134 C144 C154 119.6(11) . . ?
C134 C144 H144 120.2 . . ?
C154 C144 H144 120.2 . . ?
N24 C154 C144 124.5(10) . . ?
N24 C154 H154 117.7 . . ?
C144 C154 H154 117.7 . . ?
N34 C164 C174 122.6(9) . . ?
N34 C164 H164 118.7 . . ?
C174 C164 H164 118.7 . . ?
C184 C174 C164 120.1(10) . . ?
C184 C174 H174 120.0 . . ?
C164 C174 H174 120.0 . . ?
C174 C184 C194 117.2(9) . . ?
C174 C184 H184 121.4 . . ?
C194 C184 H184 121.4 . . ?
C204 C194 C184 120.1(10) . . ?
C204 C194 H194 119.9 . . ?
C184 C194 H194 119.9 . . ?
N34 C204 C194 123.8(9) . . ?
N34 C204 H204 118.1 . . ?
C194 C204 H204 118.1 . . ?
N44 Fe2 N41 122.6(3) . . ?
N44 Fe2 N31 129.4(3) . . ?
N41 Fe2 N31 91.0(3) . . ?
N44 Fe2 N34 98.2(3) . . ?
N41 Fe2 N34 109.4(3) . . ?
N31 Fe2 N34 104.9(3) . . ?
C101 N31 C92 118.8(8) . . ?
C101 N31 Fe2 127.0(6) . . ?
C92 N31 Fe2 114.2(6) . . ?
C81 N41 C93 120.3(7) . . ?
C81 N41 Fe2 127.2(6) . . ?
C93 N41 Fe2 112.5(6) . . ?
C81 C71 H71A 109.5 . . ?
C81 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C81 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
N41 C81 C91 122.4(8) . . ?
N41 C81 C71 118.3(8) . . ?
C91 C81 C71 119.2(9) . . ?
C81 C91 C101 125.8(8) . . ?
C81 C91 C121 116.6(9) . . ?
C101 C91 C121 117.2(8) . . ?
N31 C101 C91 122.4(8) . . ?
N31 C101 C111 119.8(9) . . ?
C91 C101 C111 117.7(9) . . ?
C101 C111 H11D 109.5 . . ?
C101 C111 H11E 109.5 . . ?
H11D C111 H11E 109.5 . . ?
C101 C111 H11F 109.5 . . ?
H11D C111 H11F 109.5 . . ?
H11E C111 H11F 109.5 . . ?
C91 C121 H12A 109.5 . . ?
C91 C121 H12B 109.5 . . ?
H12A C121 H12B 109.5 . . ?
C91 C121 H12C 109.5 . . ?
H12A C121 H12C 109.5 . . ?
H12B C121 H12C 109.5 . . ?
C142 C92 C102 120.2(9) . . ?
C142 C92 N31 118.2(9) . . ?
C102 C92 N31 121.4(9) . . ?
C112 C102 C92 118.1(10) . . ?
C112 C102 C152 120.8(10) . . ?
C92 C102 C152 121.0(9) . . ?
C122 C112 C102 121.6(11) . . ?
C122 C112 H112 119.2 . . ?
C102 C112 H112 119.2 . . ?
C112 C122 C132 119.9(10) . . ?
C112 C122 H122 120.0 . . ?
C132 C122 H122 120.0 . . ?
C142 C132 C122 121.1(11) . . ?
C142 C132 H132 119.4 . . ?
C122 C132 H132 119.4 . . ?
C132 C142 C92 118.9(9) . . ?
C132 C142 C162 120.9(9) . . ?
C92 C142 C162 120.2(9) . . ?
C102 C152 H15A 109.5 . . ?
C102 C152 H15B 109.5 . . ?
H15A C152 H15B 109.5 . . ?
C102 C152 H15C 109.5 . . ?
H15A C152 H15C 109.5 . . ?
H15B C152 H15C 109.5 . . ?
C142 C162 H16A 109.5 . . ?
C142 C162 H16B 109.5 . . ?
H16A C162 H16B 109.5 . . ?
C142 C162 H16C 109.5 . . ?
H16A C162 H16C 109.5 . . ?
H16B C162 H16C 109.5 . . ?
C143 C93 C103 123.1(9) . . ?
C143 C93 N41 117.2(8) . . ?
C103 C93 N41 119.4(8) . . ?
C93 C103 C113 116.7(9) . . ?
C93 C103 C153 123.6(9) . . ?
C113 C103 C153 119.7(9) . . ?
C123 C113 C103 121.9(9) . . ?
C123 C113 H113 119.1 . . ?
C103 C113 H113 119.1 . . ?
C113 C123 C133 119.5(9) . . ?
C113 C123 H123 120.3 . . ?
C133 C123 H123 120.3 . . ?
C123 C133 C143 121.0(9) . . ?
C123 C133 H133 119.5 . . ?
C143 C133 H133 119.5 . . ?
C93 C143 C133 117.9(8) . . ?
C93 C143 C163 121.8(8) . . ?
C133 C143 C163 120.3(9) . . ?
C103 C153 H15D 109.5 . . ?
C103 C153 H15E 109.5 . . ?
H15D C153 H15E 109.5 . . ?
C103 C153 H15F 109.5 . . ?
H15D C153 H15F 109.5 . . ?
H15E C153 H15F 109.5 . . ?
C143 C163 H16D 109.5 . . ?
C143 C163 H16E 109.5 . . ?
H16D C163 H16E 109.5 . . ?
C143 C163 H16F 109.5 . . ?
H16D C163 H16F 109.5 . . ?
H16E C163 H16F 109.5 . . ?
N54 Fe3 N61 123.4(4) . . ?
N54 Fe3 N51 128.5(3) . . ?
N61 Fe3 N51 90.8(3) . . ?
N54 Fe3 N64 99.2(3) . . ?
N61 Fe3 N64 108.5(3) . . ?
N51 Fe3 N64 104.7(3) . . ?
C25 N51 C16 119.8(8) . . ?
C25 N51 Fe3 127.5(7) . . ?
C16 N51 Fe3 112.5(7) . . ?
C45 N61 C17 118.9(8) . . ?
C45 N61 Fe3 128.1(7) . . ?
C17 N61 Fe3 112.4(6) . . ?
C25 C15 H15G 109.5 . . ?
C25 C15 H15H 109.5 . . ?
H15G C15 H15H 109.5 . . ?
C25 C15 H15I 109.5 . . ?
H15G C15 H15I 109.5 . . ?
H15H C15 H15I 109.5 . . ?
N51 C25 C35 123.3(9) . . ?
N51 C25 C15 118.0(9) . . ?
C35 C25 C15 118.7(10) . . ?
C25 C35 C45 125.7(10) . . ?
C25 C35 C65 117.4(10) . . ?
C45 C35 C65 116.6(10) . . ?
N61 C45 C35 122.6(9) . . ?
N61 C45 C55 120.7(10) . . ?
C35 C45 C55 116.8(10) . . ?
C45 C55 H55A 109.5 . . ?
C45 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C45 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C35 C65 H65A 109.5 . . ?
C35 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C35 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C66 C16 N51 118.9(9) . . ?
C66 C16 C26 119.2(10) . . ?
N51 C16 C26 121.7(9) . . ?
C36 C26 C16 119.1(10) . . ?
C36 C26 C76 121.3(10) . . ?
C16 C26 C76 119.6(10) . . ?
C46 C36 C26 120.9(10) . . ?
C46 C36 H36 119.6 . . ?
C26 C36 H36 119.6 . . ?
C56 C46 C36 121.6(11) . . ?
C56 C46 H46 119.2 . . ?
C36 C46 H46 119.2 . . ?
C46 C56 C66 120.5(11) . . ?
C46 C56 H56 119.8 . . ?
C66 C56 H56 119.8 . . ?
C16 C66 C56 118.7(10) . . ?
C16 C66 C86 120.5(10) . . ?
C56 C66 C86 120.8(10) . . ?
C26 C76 H76A 109.5 . . ?
C26 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C26 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C66 C86 H86A 109.5 . . ?
C66 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C66 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C67 C17 C27 122.0(10) . . ?
C67 C17 N61 118.7(10) . . ?
C27 C17 N61 118.9(10) . . ?
C17 C27 C37 115.8(11) . . ?
C17 C27 C77 123.4(10) . . ?
C37 C27 C77 120.8(11) . . ?
C47 C37 C27 124.2(12) . . ?
C47 C37 H37 117.9 . . ?
C27 C37 H37 117.9 . . ?
C37 C47 C57 118.8(12) . . ?
C37 C47 H47 120.6 . . ?
C57 C47 H47 120.6 . . ?
C67 C57 C47 120.2(12) . . ?
C67 C57 H57 119.9 . . ?
C47 C57 H57 119.9 . . ?
C57 C67 C17 118.9(11) . . ?
C57 C67 C87 120.4(11) . . ?
C17 C67 C87 120.7(10) . . ?
C27 C77 H77A 109.5 . . ?
C27 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C27 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C67 C87 H87A 109.5 . . ?
C67 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C67 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
N84 Fe4 N71 128.6(4) . . ?
N84 Fe4 N81 123.8(3) . . ?
N71 Fe4 N81 91.1(3) . . ?
N84 Fe4 N74 99.1(3) . . ?
N71 Fe4 N74 104.7(3) . . ?
N81 Fe4 N74 107.6(3) . . ?
C85 N71 C96 118.9(8) . . ?
C85 N71 Fe4 127.3(7) . . ?
C96 N71 Fe4 113.7(6) . . ?
C105 N81 C97 120.8(8) . . ?
C105 N81 Fe4 126.2(6) . . ?
C97 N81 Fe4 112.8(6) . . ?
C85 C75 H75A 109.5 . . ?
C85 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C85 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
N71 C85 C95 121.7(8) . . ?
N71 C85 C75 118.5(9) . . ?
C95 C85 C75 119.8(9) . . ?
C85 C95 C105 127.4(9) . . ?
C85 C95 C125 116.4(9) . . ?
C105 C95 C125 115.9(9) . . ?
N81 C105 C95 122.5(9) . . ?
N81 C105 C115 117.3(9) . . ?
C95 C105 C115 120.2(9) . . ?
C105 C115 H11G 109.5 . . ?
C105 C115 H11H 109.5 . . ?
H11G C115 H11H 109.5 . . ?
C105 C115 H11I 109.5 . . ?
H11G C115 H11I 109.5 . . ?
H11H C115 H11I 109.5 . . ?
C95 C125 H12D 109.5 . . ?
C95 C125 H12E 109.5 . . ?
H12D C125 H12E 109.5 . . ?
C95 C125 H12F 109.5 . . ?
H12D C125 H12F 109.5 . . ?
H12E C125 H12F 109.5 . . ?
C106 C96 C146 119.9(10) . . ?
C106 C96 N71 118.4(9) . . ?
C146 C96 N71 121.4(9) . . ?
C116 C106 C96 119.0(10) . . ?
C116 C106 C156 120.6(10) . . ?
C96 C106 C156 120.5(9) . . ?
C126 C116 C106 120.2(12) . . ?
C126 C116 H116 119.9 . . ?
C106 C116 H116 119.9 . . ?
C116 C126 C136 119.6(11) . . ?
C116 C126 H126 120.2 . . ?
C136 C126 H126 120.2 . . ?
C146 C136 C126 122.5(11) . . ?
C146 C136 H136 118.8 . . ?
C126 C136 H136 118.8 . . ?
C136 C146 C96 118.8(11) . . ?
C136 C146 C166 121.2(10) . . ?
C96 C146 C166 120.0(10) . . ?
C106 C156 H15J 109.5 . . ?
C106 C156 H15K 109.5 . . ?
H15J C156 H15K 109.5 . . ?
C106 C156 H15L 109.5 . . ?
H15J C156 H15L 109.5 . . ?
H15K C156 H15L 109.5 . . ?
C146 C166 H16G 109.5 . . ?
C146 C166 H16H 109.5 . . ?
H16G C166 H16H 109.5 . . ?
C146 C166 H16I 109.5 . . ?
H16G C166 H16I 109.5 . . ?
H16H C166 H16I 109.5 . . ?
C147 C97 C107 121.2(9) . . ?
C147 C97 N81 119.0(9) . . ?
C107 C97 N81 119.6(8) . . ?
C117 C107 C97 118.0(9) . . ?
C117 C107 C157 120.8(10) . . ?
C97 C107 C157 121.2(9) . . ?
C127 C117 C107 121.3(10) . . ?
C127 C117 H117 119.4 . . ?
C107 C117 H117 119.4 . . ?
C137 C127 C117 121.1(10) . . ?
C137 C127 H127 119.4 . . ?
C117 C127 H127 119.4 . . ?
C127 C137 C147 120.5(11) . . ?
C127 C137 H137 119.7 . . ?
C147 C137 H137 119.7 . . ?
C97 C147 C137 117.9(10) . . ?
C97 C147 C167 120.7(9) . . ?
C137 C147 C167 121.5(10) . . ?
C107 C157 H15M 109.5 . . ?
C107 C157 H15N 109.5 . . ?
H15M C157 H15N 109.5 . . ?
C107 C157 H15O 109.5 . . ?
H15M C157 H15O 109.5 . . ?
H15N C157 H15O 109.5 . . ?
C147 C167 H16J 109.5 . . ?
C147 C167 H16K 109.5 . . ?
H16J C167 H16K 109.5 . . ?
C147 C167 H16L 109.5 . . ?
H16J C167 H16L 109.5 . . ?
H16K C167 H16L 109.5 . . ?
C254 N54 C214 111.4(9) . . ?
C254 N54 Fe3 126.9(8) . . ?
C214 N54 Fe3 118.8(7) . . ?
C354 N64 C314 117.3(9) . . ?
C354 N64 Fe3 123.2(7) . . ?
C314 N64 Fe3 119.3(7) . . ?
C404 N74 C364 114.9(8) . . ?
C404 N74 Fe4 123.5(7) . . ?
C364 N74 Fe4 121.4(7) . . ?
C304 N84 C264 114.8(9) . . ?
C304 N84 Fe4 121.2(8) . . ?
C264 N84 Fe4 121.1(7) . . ?
C224 C214 N54 126.0(11) . . ?
C224 C214 H214 117.0 . . ?
N54 C214 H214 117.0 . . ?
C214 C224 C234 124.0(11) . . ?
C214 C224 H224 118.0 . . ?
C234 C224 H224 118.0 . . ?
C244 C234 C224 107.4(10) . . ?
C244 C234 C284 111.7(11) . . ?
C224 C234 C284 116.1(10) . . ?
C244 C234 H234 107.1 . . ?
C224 C234 H234 107.1 . . ?
C284 C234 H234 107.1 . . ?
C254 C244 C234 124.5(12) . . ?
C254 C244 H244 117.8 . . ?
C234 C244 H244 117.8 . . ?
C244 C254 N54 126.6(11) . . ?
C244 C254 H254 116.7 . . ?
N54 C254 H254 116.7 . . ?
C274 C264 N84 125.0(11) . . ?
C274 C264 H264 117.5 . . ?
N84 C264 H264 117.5 . . ?
C264 C274 C284 121.9(12) . . ?
C264 C274 H274 119.0 . . ?
C284 C274 H274 119.0 . . ?
C294 C284 C274 109.6(10) . . ?
C294 C284 C234 113.5(10) . . ?
C274 C284 C234 110.3(11) . . ?
C294 C284 H284 107.7 . . ?
C274 C284 H284 107.7 . . ?
C234 C284 H284 107.7 . . ?
C304 C294 C284 124.0(12) . . ?
C304 C294 H294 118.0 . . ?
C284 C294 H294 118.0 . . ?
C294 C304 N84 124.6(11) . . ?
C294 C304 H304 117.7 . . ?
N84 C304 H304 117.7 . . ?
N64 C314 C324 123.4(10) . . ?
N64 C314 H314 118.3 . . ?
C324 C314 H314 118.3 . . ?
C314 C324 C334 116.7(11) . . ?
C314 C324 H324 121.6 . . ?
C334 C324 H324 121.6 . . ?
C344 C334 C324 120.8(11) . . ?
C344 C334 H334 119.6 . . ?
C324 C334 H334 119.6 . . ?
C354 C344 C334 118.4(11) . . ?
C354 C344 H344 120.8 . . ?
C334 C344 H344 120.8 . . ?
N64 C354 C344 123.4(11) . . ?
N64 C354 H354 118.3 . . ?
C344 C354 H354 118.3 . . ?
N74 C364 C374 123.9(11) . . ?
N74 C364 H364 118.0 . . ?
C374 C364 H364 118.0 . . ?
C384 C374 C364 119.1(11) . . ?
C384 C374 H374 120.4 . . ?
C364 C374 H374 120.4 . . ?
C374 C384 C394 117.9(10) . . ?
C374 C384 H384 121.1 . . ?
C394 C384 H384 121.1 . . ?
C404 C394 C384 120.4(10) . . ?
C404 C394 H394 119.8 . . ?
C384 C394 H394 119.8 . . ?
N74 C404 C394 123.7(10) . . ?
N74 C404 H404 118.2 . . ?
C394 C404 H404 118.2 . . ?
C60 N10 C20 116.9(10) . . ?
N10 C20 C30 123.0(12) . . ?
N10 C20 H20 118.5 . . ?
C30 C20 H20 118.5 . . ?
C40 C30 C20 120.5(13) . . ?
C40 C30 H30 119.7 . . ?
C20 C30 H30 119.7 . . ?
C30 C40 C50 118.8(12) . . ?
C30 C40 H40 120.6 . . ?
C50 C40 H40 120.6 . . ?
C40 C50 C60 116.7(12) . . ?
C40 C50 H50 121.7 . . ?
C60 C50 H50 121.7 . . ?
N10 C60 C50 123.9(12) . . ?
N10 C60 H60 118.0 . . ?
C50 C60 H60 118.0 . . ?
C80 C70 H70A 109.5 . . ?
C80 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C80 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
O90 C80 C70 114.2(15) . . ?
O90 C80 H80B 108.7 . . ?
C70 C80 H80B 108.7 . . ?
O90 C80 H80C 108.7 . . ?
C70 C80 H80C 108.7 . . ?
H80B C80 H80C 107.6 . . ?
C80 O90 C100 114.5(13) . . ?
C110 C100 O90 107.2(14) . . ?
C110 C100 H10C 110.3 . . ?
O90 C100 H10C 110.3 . . ?
C110 C100 H10D 110.3 . . ?
O90 C100 H10D 110.3 . . ?
H10C C100 H10D 108.5 . . ?
C100 C110 H11J 109.5 . . ?
C100 C110 H11K 109.5 . . ?
H11J C110 H11K 109.5 . . ?
C100 C110 H11L 109.5 . . ?
H11J C110 H11L 109.5 . . ?
H11K C110 H11L 109.5 . . ?
C130 C120 H12G 109.5 . . ?
C130 C120 H12H 109.5 . . ?
H12G C120 H12H 109.5 . . ?
C130 C120 H12I 109.5 . . ?
H12G C120 H12I 109.5 . . ?
H12H C120 H12I 109.5 . . ?
O140 C130 C120 108.3(13) . . ?
O140 C130 H13A 110.0 . . ?
C120 C130 H13A 110.0 . . ?
O140 C130 H13B 110.0 . . ?
C120 C130 H13B 110.0 . . ?
H13A C130 H13B 108.4 . . ?
C150 O140 C130 111.3(12) . . ?
O140 C150 C160 105.9(12) . . ?
O140 C150 H15P 110.6 . . ?
C160 C150 H15P 110.6 . . ?
O140 C150 H15Q 110.6 . . ?
C160 C150 H15Q 110.6 . . ?
H15P C150 H15Q 108.7 . . ?
C150 C160 H16M 109.5 . . ?
C150 C160 H16N 109.5 . . ?
H16M C160 H16N 109.5 . . ?
C150 C160 H16O 109.5 . . ?
H16M C160 H16O 109.5 . . ?
H16N C160 H16O 109.5 . . ?
C180 C170 H17A 109.5 . . ?
C180 C170 H17B 109.5 . . ?
H17A C170 H17B 109.5 . . ?
C180 C170 H17C 109.5 . . ?
H17A C170 H17C 109.5 . . ?
H17B C170 H17C 109.5 . . ?
O190 C180 C170 107.9(12) . . ?
O190 C180 H18A 110.1 . . ?
C170 C180 H18A 110.1 . . ?
O190 C180 H18B 110.1 . . ?
C170 C180 H18B 110.1 . . ?
H18A C180 H18B 108.4 . . ?
C200 O190 C180 113.1(12) . . ?
O190 C200 C210 110.0(14) . . ?
O190 C200 H20A 109.7 . . ?
C210 C200 H20A 109.7 . . ?
O190 C200 H20B 109.7 . . ?
C210 C200 H20B 109.7 . . ?
H20A C200 H20B 108.2 . . ?
C200 C210 H21A 109.5 . . ?
C200 C210 H21B 109.5 . . ?
H21A C210 H21B 109.5 . . ?
C200 C210 H21C 109.5 . . ?
H21A C210 H21C 109.5 . . ?
H21B C210 H21C 109.5 . . ?
C3B C4B C5B 120(3) . . ?
C3B C4B H4 120.2 . . ?
C5B C4B H4 120.2 . . ?
C4B C3B C2B 118(3) . . ?
C4B C3B H3 120.8 . . ?
C2B C3B H3 120.8 . . ?
C9B C8B C7B 115(3) . . ?
C9B C8B H8 122.4 . . ?
C7B C8B H8 122.4 . . ?
C8B C7B C64 126(3) . . ?
C8B C7B H7 117.1 . . ?
C64 C7B H7 117.1 . . ?
C4B C5B N14 116(3) . . ?
C4B C5B H5 122.0 . . ?
N14 C5B H5 122.0 . . ?
C8B C9B C10B 118(3) . . ?
C8B C9B H9 121.0 . . ?
C10B C9B H9 121.0 . . ?
C14 C2B C3B 127(3) . . ?
C14 C2B H2 116.6 . . ?
C3B C2B H2 116.6 . . ?

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
C12 N11 C21 C31 -173.5(9) . . . . ?
Fe1 N11 C21 C31 1.5(14) . . . . ?
C12 N11 C21 C11 4.5(13) . . . . ?
Fe1 N11 C21 C11 179.5(7) . . . . ?
N11 C21 C31 C41 11.1(16) . . . . ?
C11 C21 C31 C41 -166.9(9) . . . . ?
N11 C21 C31 C61 -177.0(10) . . . . ?
C11 C21 C31 C61 4.9(14) . . . . ?
C13 N21 C41 C31 167.3(9) . . . . ?
Fe1 N21 C41 C31 -2.8(14) . . . . ?
C13 N21 C41 C51 -11.0(14) . . . . ?
Fe1 N21 C41 C51 178.8(7) . . . . ?
C21 C31 C41 N21 -10.4(15) . . . . ?
C61 C31 C41 N21 177.9(10) . . . . ?
C21 C31 C41 C51 167.9(10) . . . . ?
C61 C31 C41 C51 -3.8(14) . . . . ?
C21 N11 C12 C62 -86.9(11) . . . . ?
Fe1 N11 C12 C62 97.5(9) . . . . ?
C21 N11 C12 C22 94.6(10) . . . . ?
Fe1 N11 C12 C22 -81.0(9) . . . . ?
C62 C12 C22 C32 0.5(14) . . . . ?
N11 C12 C22 C32 179.0(8) . . . . ?
C62 C12 C22 C82 -178.5(10) . . . . ?
N11 C12 C22 C82 0.0(14) . . . . ?
C12 C22 C32 C42 0.8(15) . . . . ?
C82 C22 C32 C42 179.7(10) . . . . ?
C22 C32 C42 C52 -1.8(17) . . . . ?
C32 C42 C52 C62 1.6(18) . . . . ?
C22 C12 C62 C52 -0.8(15) . . . . ?
N11 C12 C62 C52 -179.2(9) . . . . ?
C22 C12 C62 C72 178.8(9) . . . . ?
N11 C12 C62 C72 0.3(15) . . . . ?
C42 C52 C62 C12 -0.3(16) . . . . ?
C42 C52 C62 C72 -179.8(11) . . . . ?
C41 N21 C13 C63 98.0(13) . . . . ?
Fe1 N21 C13 C63 -90.3(12) . . . . ?
C41 N21 C13 C23 -87.4(14) . . . . ?
Fe1 N21 C13 C23 84.3(11) . . . . ?
C63 C13 C23 C33 1.3(19) . . . . ?
N21 C13 C23 C33 -173.4(12) . . . . ?
C63 C13 C23 C73 -178.6(12) . . . . ?
N21 C13 C23 C73 6.8(18) . . . . ?
C13 C23 C33 C43 2(2) . . . . ?
C73 C23 C33 C43 -178.1(13) . . . . ?
C23 C33 C43 C53 -3(2) . . . . ?
C33 C43 C53 C63 1(2) . . . . ?
C43 C53 C63 C13 2.6(19) . . . . ?
C43 C53 C63 C83 179.9(11) . . . . ?
N21 C13 C63 C53 171.1(11) . . . . ?
C23 C13 C63 C53 -3.5(18) . . . . ?
N21 C13 C63 C83 -6.2(17) . . . . ?
C23 C13 C63 C83 179.2(11) . . . . ?
C54 N14 C14 C2B -7(3) . . . . ?
C5B N14 C14 C2B 12(3) . . . . ?
Fe1 N14 C14 C2B -164(3) . . . . ?
C54 N14 C14 C24 -7(2) . . . . ?
C5B N14 C14 C24 12(3) . . . . ?
Fe1 N14 C14 C24 -163.5(17) . . . . ?
C2B C14 C24 C34 11(9) . . . . ?
N14 C14 C24 C34 10(3) . . . . ?
C14 C24 C34 C44 -6(3) . . . . ?
C14 C24 C34 C84 120(2) . . . . ?
C84 C34 C44 C54 -122.7(18) . . . . ?
C24 C34 C44 C54 3(2) . . . . ?
C34 C44 C54 N14 -2(3) . . . . ?
C14 N14 C54 C44 3(2) . . . . ?
C5B N14 C54 C44 -141(6) . . . . ?
Fe1 N14 C54 C44 159.5(17) . . . . ?
C10B N44 C64 C74 3.3(19) . . . . ?
Fe2 N44 C64 C74 -157.4(16) . . . . ?
C10B N44 C64 C7B -21(3) . . . . ?
Fe2 N44 C64 C7B 178(2) . . . . ?
N44 C64 C74 C84 0(3) . . . . ?
C7B C64 C74 C84 69(6) . . . . ?
C44 C34 C84 C94 67.4(18) . . . . ?
C24 C34 C84 C94 -55(2) . . . . ?
C44 C34 C84 C74 -57.2(19) . . . . ?
C24 C34 C84 C74 -179.7(17) . . . . ?
C64 C74 C84 C94 2(3) . . . . ?
C64 C74 C84 C34 129(2) . . . . ?
C34 C84 C94 C10B -133.3(16) . . . . ?
C74 C84 C94 C10B -7(2) . . . . ?
C84 C94 C10B C9B -86(3) . . . . ?
C84 C94 C10B N44 12(2) . . . . ?
C64 N44 C10B C94 -9.0(17) . . . . ?
Fe2 N44 C10B C94 151.3(12) . . . . ?
C64 N44 C10B C9B 38(2) . . . . ?
Fe2 N44 C10B C9B -161.7(17) . . . . ?
C154 N24 C114 C124 -0.4(14) . . . . ?
Fe1 N24 C114 C124 -176.5(8) . . . . ?
N24 C114 C124 C134 0.2(16) . . . . ?
C114 C124 C134 C144 -0.5(17) . . . . ?
C124 C134 C144 C154 1.0(16) . . . . ?
C114 N24 C154 C144 0.9(14) . . . . ?
Fe1 N24 C154 C144 177.2(8) . . . . ?
C134 C144 C154 N24 -1.3(16) . . . . ?
C204 N34 C164 C174 -1.0(14) . . . . ?
Fe2 N34 C164 C174 178.8(7) . . . . ?
N34 C164 C174 C184 -0.4(15) . . . . ?
C164 C174 C184 C194 1.2(15) . . . . ?
C174 C184 C194 C204 -0.6(15) . . . . ?
C164 N34 C204 C194 1.6(14) . . . . ?
Fe2 N34 C204 C194 -178.1(7) . . . . ?
C184 C194 C204 N34 -0.8(15) . . . . ?
C93 N41 C81 C91 -174.8(8) . . . . ?
Fe2 N41 C81 C91 6.3(13) . . . . ?
C93 N41 C81 C71 2.6(12) . . . . ?
Fe2 N41 C81 C71 -176.4(6) . . . . ?
N41 C81 C91 C101 14.2(14) . . . . ?
C71 C81 C91 C101 -163.1(9) . . . . ?
N41 C81 C91 C121 -172.6(8) . . . . ?
C71 C81 C91 C121 10.1(12) . . . . ?
C92 N31 C101 C91 176.2(8) . . . . ?
Fe2 N31 C101 C91 -2.9(13) . . . . ?
C92 N31 C101 C111 -1.7(12) . . . . ?
Fe2 N31 C101 C111 179.2(6) . . . . ?
C81 C91 C101 N31 -15.9(14) . . . . ?
C121 C91 C101 N31 171.0(8) . . . . ?
C81 C91 C101 C111 162.0(8) . . . . ?
C121 C91 C101 C111 -11.1(12) . . . . ?
C101 N31 C92 C142 -105.6(10) . . . . ?
Fe2 N31 C92 C142 73.6(9) . . . . ?
C101 N31 C92 C102 79.5(11) . . . . ?
Fe2 N31 C92 C102 -101.3(9) . . . . ?
C142 C92 C102 C112 2.7(14) . . . . ?
N31 C92 C102 C112 177.4(8) . . . . ?
C142 C92 C102 C152 -175.1(9) . . . . ?
N31 C92 C102 C152 -0.3(14) . . . . ?
C92 C102 C112 C122 -2.8(15) . . . . ?
C152 C102 C112 C122 174.9(10) . . . . ?
C102 C112 C122 C132 0.2(16) . . . . ?
C112 C122 C132 C142 2.8(16) . . . . ?
C122 C132 C142 C92 -2.9(15) . . . . ?
C122 C132 C142 C162 178.3(10) . . . . ?
C102 C92 C142 C132 0.1(13) . . . . ?
N31 C92 C142 C132 -174.8(8) . . . . ?
C102 C92 C142 C162 179.0(9) . . . . ?
N31 C92 C142 C162 4.0(13) . . . . ?
C81 N41 C93 C143 98.5(10) . . . . ?
Fe2 N41 C93 C143 -82.4(9) . . . . ?
C81 N41 C93 C103 -87.8(11) . . . . ?
Fe2 N41 C93 C103 91.3(9) . . . . ?
C143 C93 C103 C113 0.4(15) . . . . ?
N41 C93 C103 C113 -172.9(9) . . . . ?
C143 C93 C103 C153 -179.1(10) . . . . ?
N41 C93 C103 C153 7.6(16) . . . . ?
C93 C103 C113 C123 0.8(15) . . . . ?
C153 C103 C113 C123 -179.6(11) . . . . ?
C103 C113 C123 C133 -1.9(16) . . . . ?
C113 C123 C133 C143 1.7(15) . . . . ?
C103 C93 C143 C133 -0.6(14) . . . . ?
N41 C93 C143 C133 172.9(8) . . . . ?
C103 C93 C143 C163 179.8(9) . . . . ?
N41 C93 C143 C163 -6.7(13) . . . . ?
C123 C133 C143 C93 -0.5(13) . . . . ?
C123 C133 C143 C163 179.1(9) . . . . ?
C16 N51 C25 C35 -168.7(9) . . . . ?
Fe3 N51 C25 C35 4.5(14) . . . . ?
C16 N51 C25 C15 8.0(13) . . . . ?
Fe3 N51 C25 C15 -178.8(7) . . . . ?
N51 C25 C35 C45 10.2(16) . . . . ?
C15 C25 C35 C45 -166.6(10) . . . . ?
N51 C25 C35 C65 -176.2(10) . . . . ?
C15 C25 C35 C65 7.1(14) . . . . ?
C17 N61 C45 C35 169.5(9) . . . . ?
Fe3 N61 C45 C35 -0.5(14) . . . . ?
C17 N61 C45 C55 -9.4(14) . . . . ?
Fe3 N61 C45 C55 -179.4(7) . . . . ?
C25 C35 C45 N61 -12.3(16) . . . . ?
C65 C35 C45 N61 174.0(10) . . . . ?
C25 C35 C45 C55 166.6(10) . . . . ?
C65 C35 C45 C55 -7.1(14) . . . . ?
C25 N51 C16 C66 93.2(11) . . . . ?
Fe3 N51 C16 C66 -81.0(10) . . . . ?
C25 N51 C16 C26 -91.1(12) . . . . ?
Fe3 N51 C16 C26 94.7(10) . . . . ?
C66 C16 C26 C36 -1.8(15) . . . . ?
N51 C16 C26 C36 -177.6(10) . . . . ?
C66 C16 C26 C76 179.1(9) . . . . ?
N51 C16 C26 C76 3.3(15) . . . . ?
C16 C26 C36 C46 1.0(17) . . . . ?
C76 C26 C36 C46 -179.9(11) . . . . ?
C26 C36 C46 C56 -1.6(18) . . . . ?
C36 C46 C56 C66 3.0(18) . . . . ?
N51 C16 C66 C56 179.0(9) . . . . ?
C26 C16 C66 C56 3.1(14) . . . . ?
N51 C16 C66 C86 -4.1(14) . . . . ?
C26 C16 C66 C86 -179.9(9) . . . . ?
C46 C56 C66 C16 -3.7(16) . . . . ?
C46 C56 C66 C86 179.4(10) . . . . ?
C45 N61 C17 C67 -85.7(12) . . . . ?
Fe3 N61 C17 C67 85.8(9) . . . . ?
C45 N61 C17 C27 101.4(11) . . . . ?
Fe3 N61 C17 C27 -87.1(10) . . . . ?
C67 C17 C27 C37 -0.3(15) . . . . ?
N61 C17 C27 C37 172.4(8) . . . . ?
C67 C17 C27 C77 179.6(10) . . . . ?
N61 C17 C27 C77 -7.7(15) . . . . ?
C17 C27 C37 C47 0.9(16) . . . . ?
C77 C27 C37 C47 -179.0(10) . . . . ?
C27 C37 C47 C57 -0.8(18) . . . . ?
C37 C47 C57 C67 0.0(17) . . . . ?
C47 C57 C67 C17 0.5(16) . . . . ?
C47 C57 C67 C87 178.7(10) . . . . ?
C27 C17 C67 C57 -0.3(16) . . . . ?
N61 C17 C67 C57 -173.0(9) . . . . ?
C27 C17 C67 C87 -178.5(10) . . . . ?
N61 C17 C67 C87 8.8(15) . . . . ?
C96 N71 C85 C95 175.4(9) . . . . ?
Fe4 N71 C85 C95 -3.4(13) . . . . ?
C96 N71 C85 C75 -2.8(12) . . . . ?
Fe4 N71 C85 C75 178.5(6) . . . . ?
N71 C85 C95 C105 -16.0(15) . . . . ?
C75 C85 C95 C105 162.1(9) . . . . ?
N71 C85 C95 C125 170.1(8) . . . . ?
C75 C85 C95 C125 -11.8(13) . . . . ?
C97 N81 C105 C95 -172.3(8) . . . . ?
Fe4 N81 C105 C95 2.5(13) . . . . ?
C97 N81 C105 C115 7.2(12) . . . . ?
Fe4 N81 C105 C115 -178.1(6) . . . . ?
C85 C95 C105 N81 16.5(15) . . . . ?
C125 C95 C105 N81 -169.6(8) . . . . ?
C85 C95 C105 C115 -163.0(9) . . . . ?
C125 C95 C105 C115 11.0(13) . . . . ?
C85 N71 C96 C106 -105.4(10) . . . . ?
Fe4 N71 C96 C106 73.6(9) . . . . ?
C85 N71 C96 C146 80.5(11) . . . . ?
Fe4 N71 C96 C146 -100.6(9) . . . . ?
C146 C96 C106 C116 -1.1(14) . . . . ?
N71 C96 C106 C116 -175.3(9) . . . . ?
C146 C96 C106 C156 179.5(9) . . . . ?
N71 C96 C106 C156 5.2(14) . . . . ?
C96 C106 C116 C126 -1.5(15) . . . . ?
C156 C106 C116 C126 177.9(10) . . . . ?
C106 C116 C126 C136 2.5(17) . . . . ?
C116 C126 C136 C146 -0.9(17) . . . . ?
C126 C136 C146 C96 -1.7(16) . . . . ?
C126 C136 C146 C166 175.5(10) . . . . ?
C106 C96 C146 C136 2.7(15) . . . . ?
N71 C96 C146 C136 176.7(9) . . . . ?
C106 C96 C146 C166 -174.5(10) . . . . ?
N71 C96 C146 C166 -0.5(15) . . . . ?
C105 N81 C97 C147 -94.0(12) . . . . ?
Fe4 N81 C97 C147 90.6(10) . . . . ?
C105 N81 C97 C107 91.8(11) . . . . ?
Fe4 N81 C97 C107 -83.7(9) . . . . ?
C147 C97 C107 C117 -2.0(15) . . . . ?
N81 C97 C107 C117 172.1(9) . . . . ?
C147 C97 C107 C157 179.9(10) . . . . ?
N81 C97 C107 C157 -6.0(14) . . . . ?
C97 C107 C117 C127 1.3(15) . . . . ?
C157 C107 C117 C127 179.4(10) . . . . ?
C107 C117 C127 C137 -1.5(17) . . . . ?
C117 C127 C137 C147 2.4(17) . . . . ?
C107 C97 C147 C137 2.8(16) . . . . ?
N81 C97 C147 C137 -171.3(9) . . . . ?
C107 C97 C147 C167 -178.5(10) . . . . ?
N81 C97 C147 C167 7.4(16) . . . . ?
C127 C137 C147 C97 -3.0(17) . . . . ?
C127 C137 C147 C167 178.3(11) . . . . ?
C254 N54 C214 C224 0.0(14) . . . . ?
Fe3 N54 C214 C224 161.8(9) . . . . ?
N54 C214 C224 C234 -0.3(18) . . . . ?
C214 C224 C234 C244 2.2(16) . . . . ?
C214 C224 C234 C284 -123.7(12) . . . . ?
C224 C234 C244 C254 -4.2(17) . . . . ?
C284 C234 C244 C254 124.2(13) . . . . ?
C234 C244 C254 N54 5(2) . . . . ?
C214 N54 C254 C244 -2.1(16) . . . . ?
Fe3 N54 C254 C244 -162.2(10) . . . . ?
C304 N84 C264 C274 -1.1(15) . . . . ?
Fe4 N84 C264 C274 -161.8(10) . . . . ?
N84 C264 C274 C284 1.5(19) . . . . ?
C264 C274 C284 C294 0.5(17) . . . . ?
C264 C274 C284 C234 126.2(13) . . . . ?
C244 C234 C284 C294 -56.2(15) . . . . ?
C224 C234 C284 C294 67.5(15) . . . . ?
C244 C234 C284 C274 -179.6(10) . . . . ?
C224 C234 C284 C274 -56.0(14) . . . . ?
C274 C284 C294 C304 -3.1(17) . . . . ?
C234 C284 C294 C304 -126.9(13) . . . . ?
C284 C294 C304 N84 3.9(19) . . . . ?
C264 N84 C304 C294 -1.6(15) . . . . ?
Fe4 N84 C304 C294 159.1(10) . . . . ?
C354 N64 C314 C324 0.3(14) . . . . ?
Fe3 N64 C314 C324 175.7(8) . . . . ?
N64 C314 C324 C334 -1.0(15) . . . . ?
C314 C324 C334 C344 1.2(16) . . . . ?
C324 C334 C344 C354 -0.7(17) . . . . ?
C314 N64 C354 C344 0.3(14) . . . . ?
Fe3 N64 C354 C344 -174.9(8) . . . . ?
C334 C344 C354 N64 -0.1(17) . . . . ?
C404 N74 C364 C374 -2.3(14) . . . . ?
Fe4 N74 C364 C374 172.7(8) . . . . ?
N74 C364 C374 C384 0.0(16) . . . . ?
C364 C374 C384 C394 2.8(16) . . . . ?
C374 C384 C394 C404 -3.3(17) . . . . ?
C364 N74 C404 C394 1.9(14) . . . . ?
Fe4 N74 C404 C394 -173.1(8) . . . . ?
C384 C394 C404 N74 0.9(16) . . . . ?
C60 N10 C20 C30 -2.3(18) . . . . ?
N10 C20 C30 C40 1(2) . . . . ?
C20 C30 C40 C50 -2(2) . . . . ?
C30 C40 C50 C60 5(2) . . . . ?
C20 N10 C60 C50 4.8(18) . . . . ?
C40 C50 C60 N10 -6(2) . . . . ?
C70 C80 O90 C100 174.6(15) . . . . ?
C80 O90 C100 C110 -178.1(16) . . . . ?
C120 C130 O140 C150 -176.9(12) . . . . ?
C130 O140 C150 C160 179.9(14) . . . . ?
C170 C180 O190 C200 177.7(13) . . . . ?
C180 O190 C200 C210 176.2(12) . . . . ?
C5B C4B C3B C2B -15(6) . . . . ?
C9B C8B C7B C64 6(6) . . . . ?
C74 C64 C7B C8B -123(10) . . . . ?
N44 C64 C7B C8B 1(5) . . . . ?
C3B C4B C5B N14 12(5) . . . . ?
C14 N14 C5B C4B -12(4) . . . . ?
C54 N14 C5B C4B 33(3) . . . . ?
Fe1 N14 C5B C4B 165(2) . . . . ?
C7B C8B C9B C10B 10(5) . . . . ?
C94 C10B C9B C8B 76(3) . . . . ?
N44 C10B C9B C8B -33(4) . . . . ?
N14 C14 C2B C3B -15(7) . . . . ?
C24 C14 C2B C3B 166(15) . . . . ?
C4B C3B C2B C14 17(8) . . . . ?

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
C204 H204 N44 0.95 2.69 3.233(12) 117.2 .

_refine_diff_density_max         0.556
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.096

_shelxl_version_number           2013-3

_database_code_depnum_ccdc_archive 'CCDC 1012702'
