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

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

data_mr72
_database_code_depnum_ccdc_archive 'CCDC 1534481'
_audit_update_record             
;
2017-02-23 deposited with the CCDC.
2017-04-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H49 Fe N4'
_chemical_formula_weight         497.56

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'

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

_cell_length_a                   26.9810(10)
_cell_length_b                   8.9547(4)
_cell_length_c                   23.4725(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.653(3)
_cell_angle_gamma                90.00
_cell_volume                     5665.0(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    13806
_cell_measurement_theta_min      2.9260
_cell_measurement_theta_max      30.6830

_exptl_crystal_description       irregular
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2168
_exptl_absorpt_coefficient_mu    0.554
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.93718
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) 
(compiled Aug 13 2014,18:06:01) 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1419
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            73009
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_av_sigmaI/netI    0.0368
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.25
_diffrn_reflns_theta_max         31.04
_reflns_number_total             8385
_reflns_number_gt                6937
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) 
(compiled Aug 13 2014,18:06:01) 
;
_computing_cell_refinement       
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) 
(compiled Aug 13 2014,18:06:01) 
;
_computing_data_reduction        
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) 
(compiled Aug 13 2014,18:06:01) 
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  SHELXL-97

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0310P)²+5.2989P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8385
_refine_ls_number_parameters     313
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0365
_refine_ls_wR_factor_ref         0.0834
_refine_ls_wR_factor_gt          0.0776
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe 0.376232(6) 0.19205(2) 0.364968(7) 0.01099(5) Uani 1 1 d . . .
N1 N 0.33183(4) 0.40551(12) 0.44730(4) 0.0142(2) Uani 1 1 d . . .
N2 N 0.37540(4) 0.23667(12) 0.49127(4) 0.0139(2) Uani 1 1 d . . .
N3 N 0.32307(4) 0.07893(13) 0.36911(4) 0.0159(2) Uani 1 1 d . . .
N4 N 0.28833(5) 0.00884(15) 0.37130(5) 0.0244(3) Uani 1 1 d . . .
C1 C 0.37760(4) 0.24881(14) 0.27481(5) 0.0110(2) Uani 1 1 d . . .
C2 C 0.40311(4) 0.10696(14) 0.28782(5) 0.0105(2) Uani 1 1 d . . .
C3 C 0.44366(4) 0.14060(14) 0.32736(5) 0.0116(2) Uani 1 1 d . . .
H3 H 0.4673 0.0701 0.3419 0.014 Uiso 1 1 calc R . .
C4 C 0.44333(5) 0.29434(14) 0.34153(5) 0.0126(2) Uani 1 1 d . . .
C5 C 0.40273(5) 0.35875(14) 0.30883(5) 0.0124(2) Uani 1 1 d . . .
H5 H 0.3938 0.4613 0.3097 0.015 Uiso 1 1 calc R . .
C6 C 0.33475(5) 0.29196(14) 0.23215(5) 0.0136(2) Uani 1 1 d . . .
C7 C 0.32907(5) 0.46306(15) 0.23009(6) 0.0189(3) Uani 1 1 d . . .
H7A H 0.3024 0.4899 0.2022 0.028 Uiso 1 1 calc R . .
H7B H 0.3603 0.5082 0.2190 0.028 Uiso 1 1 calc R . .
H7C H 0.3209 0.5000 0.2678 0.028 Uiso 1 1 calc R . .
C8 C 0.28402(5) 0.22979(16) 0.24788(6) 0.0182(3) Uani 1 1 d . . .
H8A H 0.2754 0.2695 0.2850 0.027 Uiso 1 1 calc R . .
H8B H 0.2857 0.1206 0.2498 0.027 Uiso 1 1 calc R . .
H8C H 0.2587 0.2597 0.2188 0.027 Uiso 1 1 calc R . .
C9 C 0.34637(5) 0.24441(16) 0.17112(5) 0.0181(3) Uani 1 1 d . . .
H9A H 0.3488 0.1353 0.1693 0.027 Uiso 1 1 calc R . .
H9B H 0.3779 0.2888 0.1608 0.027 Uiso 1 1 calc R . .
H9C H 0.3198 0.2789 0.1444 0.027 Uiso 1 1 calc R . .
C10 C 0.39895(5) -0.05108(14) 0.26255(5) 0.0131(2) Uani 1 1 d . . .
C11 C 0.34633(5) -0.10390(15) 0.24534(6) 0.0176(3) Uani 1 1 d . . .
H11A H 0.3259 -0.1021 0.2788 0.026 Uiso 1 1 calc R . .
H11B H 0.3477 -0.2059 0.2304 0.026 Uiso 1 1 calc R . .
H11C H 0.3318 -0.0375 0.2159 0.026 Uiso 1 1 calc R . .
C12 C 0.43105(5) -0.05800(16) 0.20994(6) 0.0183(3) Uani 1 1 d . . .
H12A H 0.4328 -0.1614 0.1965 0.028 Uiso 1 1 calc R . .
H12B H 0.4646 -0.0220 0.2203 0.028 Uiso 1 1 calc R . .
H12C H 0.4162 0.0050 0.1796 0.028 Uiso 1 1 calc R . .
C13 C 0.42012(5) -0.16611(15) 0.30599(6) 0.0192(3) Uani 1 1 d . . .
H13A H 0.4037 -0.1546 0.3421 0.029 Uiso 1 1 calc R . .
H13B H 0.4559 -0.1498 0.3124 0.029 Uiso 1 1 calc R . .
H13C H 0.4143 -0.2672 0.2911 0.029 Uiso 1 1 calc R . .
C14 C 0.48366(5) 0.38203(15) 0.37411(5) 0.0153(2) Uani 1 1 d . . .
C15 C 0.51720(5) 0.27829(17) 0.41074(6) 0.0207(3) Uani 1 1 d . . .
H15A H 0.4973 0.2260 0.4384 0.031 Uiso 1 1 calc R . .
H15B H 0.5430 0.3374 0.4311 0.031 Uiso 1 1 calc R . .
H15C H 0.5328 0.2052 0.3862 0.031 Uiso 1 1 calc R . .
C16 C 0.51537(5) 0.45826(17) 0.32955(6) 0.0230(3) Uani 1 1 d . . .
H16A H 0.5285 0.3825 0.3042 0.035 Uiso 1 1 calc R . .
H16B H 0.5430 0.5116 0.3490 0.035 Uiso 1 1 calc R . .
H16C H 0.4948 0.5292 0.3071 0.035 Uiso 1 1 calc R . .
C17 C 0.46226(5) 0.50199(16) 0.41248(6) 0.0227(3) Uani 1 1 d . . .
H17A H 0.4402 0.5677 0.3895 0.034 Uiso 1 1 calc R . .
H17B H 0.4894 0.5609 0.4303 0.034 Uiso 1 1 calc R . .
H17C H 0.4434 0.4541 0.4422 0.034 Uiso 1 1 calc R . .
C18 C 0.36194(5) 0.28723(14) 0.43801(5) 0.0127(2) Uani 1 1 d . . .
C19 C 0.32609(5) 0.42832(16) 0.50559(5) 0.0168(3) Uani 1 1 d . . .
C20 C 0.35332(5) 0.32196(16) 0.53330(5) 0.0169(3) Uani 1 1 d . . .
C21 C 0.30534(5) 0.48251(16) 0.39942(5) 0.0179(3) Uani 1 1 d . . .
H21 H 0.3198 0.4441 0.3638 0.022 Uiso 1 1 calc R . .
C22 C 0.25073(5) 0.4384(2) 0.39601(7) 0.0283(3) Uani 1 1 d . . .
H22A H 0.2479 0.3293 0.3954 0.042 Uiso 1 1 calc R . .
H22B H 0.2347 0.4798 0.3612 0.042 Uiso 1 1 calc R . .
H22C H 0.2344 0.4777 0.4293 0.042 Uiso 1 1 calc R . .
C23 C 0.31345(6) 0.65033(17) 0.39962(7) 0.0285(3) Uani 1 1 d . . .
H23A H 0.2938 0.6961 0.4290 0.043 Uiso 1 1 calc R . .
H23B H 0.3031 0.6914 0.3622 0.043 Uiso 1 1 calc R . .
H23C H 0.3487 0.6718 0.4077 0.043 Uiso 1 1 calc R . .
C24 C 0.29671(6) 0.55263(18) 0.53004(6) 0.0253(3) Uani 1 1 d . . .
H24A H 0.2926 0.5341 0.5707 0.038 Uiso 1 1 calc R . .
H24B H 0.2640 0.5579 0.5101 0.038 Uiso 1 1 calc R . .
H24C H 0.3143 0.6473 0.5254 0.038 Uiso 1 1 calc R . .
C25 C 0.36000(6) 0.29660(18) 0.59619(5) 0.0237(3) Uani 1 1 d . . .
H25A H 0.3934 0.3279 0.6093 0.035 Uiso 1 1 calc R . .
H25B H 0.3556 0.1903 0.6045 0.035 Uiso 1 1 calc R . .
H25C H 0.3353 0.3550 0.6160 0.035 Uiso 1 1 calc R . .
C26 C 0.40610(5) 0.10142(15) 0.49902(5) 0.0165(3) Uani 1 1 d . . .
H26 H 0.4203 0.0801 0.4613 0.020 Uiso 1 1 calc R . .
C27 C 0.37465(6) -0.03401(17) 0.51344(6) 0.0249(3) Uani 1 1 d . . .
H27A H 0.3614 -0.0205 0.5513 0.037 Uiso 1 1 calc R . .
H27B H 0.3952 -0.1242 0.5134 0.037 Uiso 1 1 calc R . .
H27C H 0.3472 -0.0442 0.4849 0.037 Uiso 1 1 calc R . .
C28 C 0.45013(5) 0.12412(18) 0.54154(6) 0.0231(3) Uani 1 1 d . . .
H28A H 0.4665 0.2191 0.5336 0.035 Uiso 1 1 calc R . .
H28B H 0.4738 0.0421 0.5379 0.035 Uiso 1 1 calc R . .
H28C H 0.4383 0.1257 0.5804 0.035 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe N3 1.7623(11) . ?
Fe C18 1.9688(12) . ?
Fe C3 2.1095(12) . ?
Fe C2 2.1230(12) . ?
Fe C4 2.1240(12) . ?
Fe C5 2.1362(12) . ?
Fe C1 2.1783(12) . ?
N1 C18 1.3586(16) . ?
N1 C19 1.3991(15) . ?
N1 C21 1.4747(16) . ?
N2 C18 1.3628(16) . ?
N2 C20 1.4022(16) . ?
N2 C26 1.4738(17) . ?
N3 N4 1.1311(16) . ?
C1 C5 1.4199(17) . ?
C1 C2 1.4700(17) . ?
C1 C6 1.5433(17) . ?
C2 C3 1.4336(16) . ?
C2 C10 1.5366(17) . ?
C3 C4 1.4164(17) . ?
C4 C5 1.4297(17) . ?
C4 C14 1.5194(17) . ?
C6 C8 1.5385(18) . ?
C6 C7 1.5403(18) . ?
C6 C9 1.5405(17) . ?
C10 C11 1.5328(18) . ?
C10 C13 1.5406(18) . ?
C10 C12 1.5420(17) . ?
C14 C17 1.5319(19) . ?
C14 C15 1.5327(18) . ?
C14 C16 1.5410(19) . ?
C19 C20 1.351(2) . ?
C19 C24 1.4962(19) . ?
C20 C25 1.4962(18) . ?
C21 C23 1.519(2) . ?
C21 C22 1.524(2) . ?
C26 C27 1.527(2) . ?
C26 C28 1.5294(19) . ?

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
N3 Fe C18 90.46(5) . . ?
N3 Fe C3 128.13(5) . . ?
C18 Fe C3 131.79(5) . . ?
N3 Fe C2 98.73(5) . . ?
C18 Fe C2 170.61(5) . . ?
C3 Fe C2 39.59(4) . . ?
N3 Fe C4 165.42(5) . . ?
C18 Fe C4 104.04(5) . . ?
C3 Fe C4 39.09(5) . . ?
C2 Fe C4 66.73(5) . . ?
N3 Fe C5 137.07(5) . . ?
C18 Fe C5 108.63(5) . . ?
C3 Fe C5 64.83(5) . . ?
C2 Fe C5 65.63(5) . . ?
C4 Fe C5 39.21(5) . . ?
N3 Fe C1 103.78(5) . . ?
C18 Fe C1 139.27(5) . . ?
C3 Fe C1 65.84(5) . . ?
C2 Fe C1 39.94(5) . . ?
C4 Fe C1 66.09(5) . . ?
C5 Fe C1 38.41(5) . . ?
C18 N1 C19 111.40(11) . . ?
C18 N1 C21 120.96(10) . . ?
C19 N1 C21 127.26(11) . . ?
C18 N2 C20 111.14(11) . . ?
C18 N2 C26 120.71(10) . . ?
C20 N2 C26 127.98(11) . . ?
N4 N3 Fe 178.49(12) . . ?
C5 C1 C2 106.00(10) . . ?
C5 C1 C6 121.01(11) . . ?
C2 C1 C6 132.89(11) . . ?
C5 C1 Fe 69.19(7) . . ?
C2 C1 Fe 68.00(6) . . ?
C6 C1 Fe 130.01(8) . . ?
C3 C2 C1 106.79(10) . . ?
C3 C2 C10 118.91(11) . . ?
C1 C2 C10 133.67(10) . . ?
C3 C2 Fe 69.69(7) . . ?
C1 C2 Fe 72.06(7) . . ?
C10 C2 Fe 129.66(8) . . ?
C4 C3 C2 110.08(11) . . ?
C4 C3 Fe 71.01(7) . . ?
C2 C3 Fe 70.71(7) . . ?
C3 C4 C5 106.20(11) . . ?
C3 C4 C14 127.47(11) . . ?
C5 C4 C14 125.09(11) . . ?
C3 C4 Fe 69.90(7) . . ?
C5 C4 Fe 70.85(7) . . ?
C14 C4 Fe 133.76(9) . . ?
C1 C5 C4 110.87(11) . . ?
C1 C5 Fe 72.40(7) . . ?
C4 C5 Fe 69.93(7) . . ?
C8 C6 C7 106.20(11) . . ?
C8 C6 C9 110.17(11) . . ?
C7 C6 C9 105.67(10) . . ?
C8 C6 C1 113.69(10) . . ?
C7 C6 C1 109.87(10) . . ?
C9 C6 C1 110.83(10) . . ?
C11 C10 C2 115.86(10) . . ?
C11 C10 C13 106.17(11) . . ?
C2 C10 C13 110.00(10) . . ?
C11 C10 C12 108.93(10) . . ?
C2 C10 C12 108.21(10) . . ?
C13 C10 C12 107.37(11) . . ?
C4 C14 C17 112.19(11) . . ?
C4 C14 C15 111.08(11) . . ?
C17 C14 C15 108.91(11) . . ?
C4 C14 C16 107.12(10) . . ?
C17 C14 C16 108.94(12) . . ?
C15 C14 C16 108.50(11) . . ?
N1 C18 N2 104.34(10) . . ?
N1 C18 Fe 128.31(9) . . ?
N2 C18 Fe 126.89(9) . . ?
C20 C19 N1 106.59(11) . . ?
C20 C19 C24 128.74(12) . . ?
N1 C19 C24 124.63(12) . . ?
C19 C20 N2 106.53(11) . . ?
C19 C20 C25 128.30(13) . . ?
N2 C20 C25 125.17(13) . . ?
N1 C21 C23 113.31(12) . . ?
N1 C21 C22 110.61(12) . . ?
C23 C21 C22 113.30(12) . . ?
N2 C26 C27 111.41(11) . . ?
N2 C26 C28 112.74(11) . . ?
C27 C26 C28 112.56(11) . . ?

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
C18 Fe N3 N4 83(4) . . . . ?
C3 Fe N3 N4 -129(4) . . . . ?
C2 Fe N3 N4 -99(4) . . . . ?
C4 Fe N3 N4 -103(4) . . . . ?
C5 Fe N3 N4 -36(4) . . . . ?
C1 Fe N3 N4 -59(4) . . . . ?
N3 Fe C1 C5 154.70(7) . . . . ?
C18 Fe C1 C5 47.39(11) . . . . ?
C3 Fe C1 C5 -79.37(8) . . . . ?
C2 Fe C1 C5 -118.13(10) . . . . ?
C4 Fe C1 C5 -36.39(7) . . . . ?
N3 Fe C1 C2 -87.17(7) . . . . ?
C18 Fe C1 C2 165.52(8) . . . . ?
C3 Fe C1 C2 38.76(7) . . . . ?
C4 Fe C1 C2 81.74(7) . . . . ?
C5 Fe C1 C2 118.13(10) . . . . ?
N3 Fe C1 C6 41.10(12) . . . . ?
C18 Fe C1 C6 -66.21(14) . . . . ?
C3 Fe C1 C6 167.02(13) . . . . ?
C2 Fe C1 C6 128.26(14) . . . . ?
C4 Fe C1 C6 -150.00(12) . . . . ?
C5 Fe C1 C6 -113.61(14) . . . . ?
C5 C1 C2 C3 -2.36(13) . . . . ?
C6 C1 C2 C3 173.77(12) . . . . ?
Fe C1 C2 C3 -61.40(8) . . . . ?
C5 C1 C2 C10 -172.77(12) . . . . ?
C6 C1 C2 C10 3.4(2) . . . . ?
Fe C1 C2 C10 128.19(14) . . . . ?
C5 C1 C2 Fe 59.04(8) . . . . ?
C6 C1 C2 Fe -124.83(13) . . . . ?
N3 Fe C2 C3 -142.60(7) . . . . ?
C18 Fe C2 C3 25.5(3) . . . . ?
C4 Fe C2 C3 36.33(7) . . . . ?
C5 Fe C2 C3 79.35(8) . . . . ?
C1 Fe C2 C3 116.33(10) . . . . ?
N3 Fe C2 C1 101.07(7) . . . . ?
C18 Fe C2 C1 -90.8(3) . . . . ?
C3 Fe C2 C1 -116.33(10) . . . . ?
C4 Fe C2 C1 -80.00(7) . . . . ?
C5 Fe C2 C1 -36.98(7) . . . . ?
N3 Fe C2 C10 -31.33(11) . . . . ?
C18 Fe C2 C10 136.8(3) . . . . ?
C3 Fe C2 C10 111.27(13) . . . . ?
C4 Fe C2 C10 147.60(12) . . . . ?
C5 Fe C2 C10 -169.38(12) . . . . ?
C1 Fe C2 C10 -132.40(14) . . . . ?
C1 C2 C3 C4 2.62(13) . . . . ?
C10 C2 C3 C4 174.71(10) . . . . ?
Fe C2 C3 C4 -60.33(8) . . . . ?
C1 C2 C3 Fe 62.95(8) . . . . ?
C10 C2 C3 Fe -124.96(10) . . . . ?
N3 Fe C3 C4 170.08(7) . . . . ?
C18 Fe C3 C4 -54.25(9) . . . . ?
C2 Fe C3 C4 120.34(10) . . . . ?
C5 Fe C3 C4 38.81(7) . . . . ?
C1 Fe C3 C4 81.24(7) . . . . ?
N3 Fe C3 C2 49.74(9) . . . . ?
C18 Fe C3 C2 -174.59(7) . . . . ?
C4 Fe C3 C2 -120.34(10) . . . . ?
C5 Fe C3 C2 -81.53(7) . . . . ?
C1 Fe C3 C2 -39.10(7) . . . . ?
C2 C3 C4 C5 -1.81(13) . . . . ?
Fe C3 C4 C5 -61.96(8) . . . . ?
C2 C3 C4 C14 -169.51(11) . . . . ?
Fe C3 C4 C14 130.35(13) . . . . ?
C2 C3 C4 Fe 60.15(8) . . . . ?
N3 Fe C4 C3 -32.6(2) . . . . ?
C18 Fe C4 C3 141.42(7) . . . . ?
C2 Fe C4 C3 -36.78(7) . . . . ?
C5 Fe C4 C3 -116.21(10) . . . . ?
C1 Fe C4 C3 -80.54(7) . . . . ?
N3 Fe C4 C5 83.6(2) . . . . ?
C18 Fe C4 C5 -102.37(8) . . . . ?
C3 Fe C4 C5 116.21(10) . . . . ?
C2 Fe C4 C5 79.43(7) . . . . ?
C1 Fe C4 C5 35.67(7) . . . . ?
N3 Fe C4 C14 -155.70(18) . . . . ?
C18 Fe C4 C14 18.29(13) . . . . ?
C3 Fe C4 C14 -123.13(15) . . . . ?
C2 Fe C4 C14 -159.91(14) . . . . ?
C5 Fe C4 C14 120.67(15) . . . . ?
C1 Fe C4 C14 156.33(14) . . . . ?
C2 C1 C5 C4 1.31(13) . . . . ?
C6 C1 C5 C4 -175.38(10) . . . . ?
Fe C1 C5 C4 59.59(9) . . . . ?
C2 C1 C5 Fe -58.28(8) . . . . ?
C6 C1 C5 Fe 125.03(11) . . . . ?
C3 C4 C5 C1 0.26(14) . . . . ?
C14 C4 C5 C1 168.33(11) . . . . ?
Fe C4 C5 C1 -61.07(9) . . . . ?
C3 C4 C5 Fe 61.33(8) . . . . ?
C14 C4 C5 Fe -130.60(12) . . . . ?
N3 Fe C5 C1 -37.54(11) . . . . ?
C18 Fe C5 C1 -149.55(7) . . . . ?
C3 Fe C5 C1 82.23(8) . . . . ?
C2 Fe C5 C1 38.43(7) . . . . ?
C4 Fe C5 C1 120.91(10) . . . . ?
N3 Fe C5 C4 -158.46(8) . . . . ?
C18 Fe C5 C4 89.53(8) . . . . ?
C3 Fe C5 C4 -38.69(7) . . . . ?
C2 Fe C5 C4 -82.48(8) . . . . ?
C1 Fe C5 C4 -120.91(10) . . . . ?
C5 C1 C6 C8 -113.74(13) . . . . ?
C2 C1 C6 C8 70.60(17) . . . . ?
Fe C1 C6 C8 -25.84(16) . . . . ?
C5 C1 C6 C7 5.11(16) . . . . ?
C2 C1 C6 C7 -170.54(12) . . . . ?
Fe C1 C6 C7 93.01(13) . . . . ?
C5 C1 C6 C9 121.53(12) . . . . ?
C2 C1 C6 C9 -54.13(17) . . . . ?
Fe C1 C6 C9 -150.58(10) . . . . ?
C3 C2 C10 C11 151.83(11) . . . . ?
C1 C2 C10 C11 -38.67(18) . . . . ?
Fe C2 C10 C11 65.10(14) . . . . ?
C3 C2 C10 C13 31.45(15) . . . . ?
C1 C2 C10 C13 -159.05(13) . . . . ?
Fe C2 C10 C13 -55.28(14) . . . . ?
C3 C2 C10 C12 -85.56(13) . . . . ?
C1 C2 C10 C12 83.94(16) . . . . ?
Fe C2 C10 C12 -172.29(9) . . . . ?
C3 C4 C14 C17 -144.26(13) . . . . ?
C5 C4 C14 C17 50.23(17) . . . . ?
Fe C4 C14 C17 -46.53(17) . . . . ?
C3 C4 C14 C15 -22.09(18) . . . . ?
C5 C4 C14 C15 172.40(12) . . . . ?
Fe C4 C14 C15 75.64(15) . . . . ?
C3 C4 C14 C16 96.24(15) . . . . ?
C5 C4 C14 C16 -69.27(15) . . . . ?
Fe C4 C14 C16 -166.03(10) . . . . ?
C19 N1 C18 N2 -0.49(14) . . . . ?
C21 N1 C18 N2 -173.86(11) . . . . ?
C19 N1 C18 Fe 172.15(9) . . . . ?
C21 N1 C18 Fe -1.21(18) . . . . ?
C20 N2 C18 N1 0.69(14) . . . . ?
C26 N2 C18 N1 176.21(11) . . . . ?
C20 N2 C18 Fe -172.10(9) . . . . ?
C26 N2 C18 Fe 3.43(17) . . . . ?
N3 Fe C18 N1 -85.62(12) . . . . ?
C3 Fe C18 N1 127.72(11) . . . . ?
C2 Fe C18 N1 106.1(3) . . . . ?
C4 Fe C18 N1 95.89(12) . . . . ?
C5 Fe C18 N1 55.22(12) . . . . ?
C1 Fe C18 N1 26.37(15) . . . . ?
N3 Fe C18 N2 85.45(12) . . . . ?
C3 Fe C18 N2 -61.20(13) . . . . ?
C2 Fe C18 N2 -82.8(3) . . . . ?
C4 Fe C18 N2 -93.04(11) . . . . ?
C5 Fe C18 N2 -133.70(11) . . . . ?
C1 Fe C18 N2 -162.56(9) . . . . ?
C18 N1 C19 C20 0.11(15) . . . . ?
C21 N1 C19 C20 172.96(12) . . . . ?
C18 N1 C19 C24 177.76(13) . . . . ?
C21 N1 C19 C24 -9.4(2) . . . . ?
N1 C19 C20 N2 0.31(14) . . . . ?
C24 C19 C20 N2 -177.21(13) . . . . ?
N1 C19 C20 C25 179.90(13) . . . . ?
C24 C19 C20 C25 2.4(2) . . . . ?
C18 N2 C20 C19 -0.64(15) . . . . ?
C26 N2 C20 C19 -175.76(12) . . . . ?
C18 N2 C20 C25 179.76(13) . . . . ?
C26 N2 C20 C25 4.6(2) . . . . ?
C18 N1 C21 C23 -127.68(13) . . . . ?
C19 N1 C21 C23 60.09(18) . . . . ?
C18 N1 C21 C22 103.85(14) . . . . ?
C19 N1 C21 C22 -68.38(17) . . . . ?
C18 N2 C26 C27 -101.06(14) . . . . ?
C20 N2 C26 C27 73.64(16) . . . . ?
C18 N2 C26 C28 131.26(12) . . . . ?
C20 N2 C26 C28 -54.03(17) . . . . ?

_diffrn_measured_fraction_theta_max 0.926
_diffrn_reflns_theta_full        30.00
_diffrn_measured_fraction_theta_full 0.978
_refine_diff_density_max         0.394
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.060

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

data_mr83fr
_database_code_depnum_ccdc_archive 'CCDC 1534480'
_audit_update_record             
;
2017-02-23 deposited with the CCDC.
2017-04-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H49 Fe N2'
_chemical_formula_weight         469.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'

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

_cell_length_a                   9.4338(2)
_cell_length_b                   32.7254(8)
_cell_length_c                   9.2738(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.186(2)
_cell_angle_gamma                90.00
_cell_volume                     2749.57(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    25327
_cell_measurement_theta_min      4.8730
_cell_measurement_theta_max      75.4700

_exptl_crystal_description       irregular
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.134
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1028
_exptl_absorpt_coefficient_mu    4.495
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.71130
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.43c (Rigaku Oxford Diffraction, 2015) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Atlas, Nova'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3543
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            56406
_diffrn_reflns_av_R_equivalents  0.0647
_diffrn_reflns_av_sigmaI/netI    0.0248
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         4.88
_diffrn_reflns_theta_max         76.34
_reflns_number_total             5722
_reflns_number_gt                5167
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  SHELXL-97

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0805P)²+5.8048P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5722
_refine_ls_number_parameters     295
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0769
_refine_ls_wR_factor_ref         0.1944
_refine_ls_wR_factor_gt          0.1900
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe 0.50786(6) 0.86558(2) 0.84259(6) 0.0434(2) Uani 1 1 d . . .
N1 N 0.2192(3) 0.84864(8) 0.6043(3) 0.0362(6) Uani 1 1 d . . .
N2 N 0.2576(3) 0.91268(8) 0.6317(3) 0.0367(6) Uani 1 1 d . . .
C1 C 0.7383(3) 0.88287(11) 0.9551(3) 0.0351(7) Uani 1 1 d . . .
C2 C 0.7167(3) 0.83885(11) 0.9559(4) 0.0348(7) Uani 1 1 d . . .
C3 C 0.6171(3) 0.83178(10) 1.0457(3) 0.0339(7) Uani 1 1 d . . .
H3 H 0.5840 0.8056 1.0667 0.041 Uiso 1 1 calc R . .
C4 C 0.5751(3) 0.86924(11) 1.0985(4) 0.0333(7) Uani 1 1 d . . .
C5 C 0.6504(3) 0.90003(11) 1.0439(3) 0.0346(7) Uani 1 1 d . . .
H5 H 0.6439 0.9284 1.0631 0.041 Uiso 1 1 calc R . .
C6 C 0.8395(4) 0.91023(12) 0.8918(4) 0.0438(8) Uani 1 1 d . . .
C7 C 0.8338(5) 0.95407(13) 0.9435(5) 0.0590(11) Uani 1 1 d . . .
H7A H 0.8612 0.9549 1.0535 0.088 Uiso 1 1 calc R . .
H7B H 0.7335 0.9648 0.9032 0.088 Uiso 1 1 calc R . .
H7C H 0.9029 0.9708 0.9072 0.088 Uiso 1 1 calc R . .
C8 C 0.7929(5) 0.91153(14) 0.7184(5) 0.0569(10) Uani 1 1 d . . .
H8A H 0.6948 0.9239 0.6824 0.085 Uiso 1 1 calc R . .
H8B H 0.7901 0.8837 0.6790 0.085 Uiso 1 1 calc R . .
H8C H 0.8643 0.9278 0.6839 0.085 Uiso 1 1 calc R . .
C9 C 1.0006(4) 0.89619(16) 0.9488(5) 0.0595(11) Uani 1 1 d . . .
H9A H 1.0639 0.9151 0.9130 0.089 Uiso 1 1 calc R . .
H9B H 1.0102 0.8687 0.9109 0.089 Uiso 1 1 calc R . .
H9C H 1.0307 0.8958 1.0588 0.089 Uiso 1 1 calc R . .
C10 C 0.7907(4) 0.80218(12) 0.9017(4) 0.0424(8) Uani 1 1 d . . .
C11 C 0.8184(5) 0.80839(14) 0.7482(4) 0.0534(10) Uani 1 1 d . . .
H11A H 0.8919 0.8300 0.7554 0.080 Uiso 1 1 calc R . .
H11B H 0.7260 0.8162 0.6746 0.080 Uiso 1 1 calc R . .
H11C H 0.8552 0.7829 0.7164 0.080 Uiso 1 1 calc R . .
C12 C 0.9383(4) 0.79190(13) 1.0198(5) 0.0507(9) Uani 1 1 d . . .
H12A H 0.9845 0.7684 0.9853 0.076 Uiso 1 1 calc R . .
H12B H 0.9191 0.7852 1.1157 0.076 Uiso 1 1 calc R . .
H12C H 1.0045 0.8155 1.0331 0.076 Uiso 1 1 calc R . .
C13 C 0.6947(5) 0.76339(12) 0.8893(5) 0.0533(10) Uani 1 1 d . . .
H13A H 0.5975 0.7684 0.8188 0.080 Uiso 1 1 calc R . .
H13B H 0.6829 0.7566 0.9883 0.080 Uiso 1 1 calc R . .
H13C H 0.7427 0.7406 0.8530 0.080 Uiso 1 1 calc R . .
C14 C 0.4766(4) 0.87469(11) 1.2014(4) 0.0371(7) Uani 1 1 d . . .
C15 C 0.4064(5) 0.91740(14) 1.1834(5) 0.0586(11) Uani 1 1 d . . .
H15A H 0.4841 0.9381 1.2131 0.088 Uiso 1 1 calc R . .
H15B H 0.3397 0.9197 1.2472 0.088 Uiso 1 1 calc R . .
H15C H 0.3506 0.9217 1.0783 0.088 Uiso 1 1 calc R . .
C16 C 0.3520(4) 0.84337(14) 1.1660(5) 0.0519(10) Uani 1 1 d . . .
H16A H 0.2938 0.8463 1.0610 0.078 Uiso 1 1 calc R . .
H16B H 0.2882 0.8479 1.2317 0.078 Uiso 1 1 calc R . .
H16C H 0.3937 0.8158 1.1825 0.078 Uiso 1 1 calc R . .
C17 C 0.5693(5) 0.86920(17) 1.3641(4) 0.0621(13) Uani 1 1 d . . .
H17A H 0.6163 0.8422 1.3760 0.093 Uiso 1 1 calc R . .
H17B H 0.5056 0.8714 1.4311 0.093 Uiso 1 1 calc R . .
H17C H 0.6455 0.8904 1.3895 0.093 Uiso 1 1 calc R . .
C18 C 0.3159(3) 0.87626(10) 0.6865(4) 0.0322(6) Uani 1 1 d . . .
C19 C 0.1029(4) 0.86771(13) 0.5005(4) 0.0447(9) Uani 1 1 d . . .
C20 C 0.1275(4) 0.90807(12) 0.5175(4) 0.0448(9) Uani 1 1 d . . .
C21 C 0.2348(6) 0.80385(12) 0.6133(6) 0.0639(12) Uani 1 1 d . . .
H21 H 0.1416 0.7937 0.5415 0.077 Uiso 1 1 calc R . .
C22 C 0.2291(6) 0.78717(12) 0.7584(5) 0.0614(12) Uani 1 1 d . . .
H22A H 0.3178 0.7955 0.8365 0.092 Uiso 1 1 calc R . .
H22B H 0.2244 0.7573 0.7526 0.092 Uiso 1 1 calc R . .
H22C H 0.1414 0.7976 0.7831 0.092 Uiso 1 1 calc R . .
C23 C 0.3508(6) 0.78885(13) 0.5500(5) 0.0642(13) Uani 1 1 d . . .
H23A H 0.4469 0.7989 0.6104 0.096 Uiso 1 1 calc R . .
H23B H 0.3324 0.7987 0.4466 0.096 Uiso 1 1 calc R . .
H23C H 0.3509 0.7589 0.5504 0.096 Uiso 1 1 calc R . .
C24 C -0.0215(5) 0.84570(18) 0.3924(5) 0.0701(14) Uani 1 1 d . . .
H24A H -0.0876 0.8656 0.3284 0.105 Uiso 1 1 calc R . .
H24B H -0.0765 0.8298 0.4483 0.105 Uiso 1 1 calc R . .
H24C H 0.0183 0.8273 0.3298 0.105 Uiso 1 1 calc R . .
C25 C 0.0365(6) 0.94258(18) 0.4338(6) 0.0797(17) Uani 1 1 d . . .
H25A H -0.0520 0.9316 0.3618 0.119 Uiso 1 1 calc R . .
H25B H 0.0946 0.9581 0.3799 0.119 Uiso 1 1 calc R . .
H25C H 0.0073 0.9606 0.5049 0.119 Uiso 1 1 calc R . .
C26 C 0.3389(5) 0.95042(11) 0.6969(5) 0.0510(10) Uani 1 1 d . . .
H26 H 0.4278 0.9411 0.7768 0.061 Uiso 1 1 calc R . .
C27 C 0.2513(6) 0.97672(12) 0.7741(5) 0.0570(11) Uani 1 1 d . . .
H27A H 0.1631 0.9870 0.6999 0.086 Uiso 1 1 calc R . .
H27B H 0.3121 0.9998 0.8231 0.086 Uiso 1 1 calc R . .
H27C H 0.2217 0.9605 0.8497 0.086 Uiso 1 1 calc R . .
C28 C 0.3956(7) 0.97279(14) 0.5833(6) 0.0716(15) Uani 1 1 d . . .
H28A H 0.4504 0.9538 0.5370 0.107 Uiso 1 1 calc R . .
H28B H 0.4611 0.9949 0.6329 0.107 Uiso 1 1 calc R . .
H28C H 0.3124 0.9843 0.5056 0.107 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe C18 2.009(3) . ?
Fe C2 2.144(3) . ?
Fe C3 2.180(3) . ?
Fe C1 2.207(3) . ?
Fe C5 2.272(3) . ?
Fe C4 2.282(3) . ?
N1 C18 1.358(4) . ?
N1 C19 1.389(4) . ?
N1 C21 1.473(5) . ?
N2 C18 1.351(4) . ?
N2 C20 1.388(5) . ?
N2 C26 1.490(5) . ?
C1 C5 1.436(5) . ?
C1 C2 1.455(5) . ?
C1 C6 1.539(5) . ?
C2 C3 1.437(5) . ?
C2 C10 1.542(5) . ?
C3 C4 1.417(5) . ?
C4 C5 1.406(5) . ?
C4 C14 1.517(4) . ?
C6 C7 1.518(6) . ?
C6 C9 1.534(6) . ?
C6 C8 1.545(5) . ?
C10 C11 1.531(5) . ?
C10 C13 1.545(6) . ?
C10 C12 1.549(5) . ?
C14 C16 1.525(5) . ?
C14 C17 1.529(5) . ?
C14 C15 1.536(6) . ?
C19 C20 1.343(6) . ?
C19 C24 1.499(5) . ?
C20 C25 1.498(5) . ?
C21 C23 1.464(7) . ?
C21 C22 1.467(6) . ?
C26 C28 1.499(5) . ?
C26 C27 1.505(5) . ?

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
C18 Fe C2 160.88(13) . . ?
C18 Fe C3 145.60(13) . . ?
C2 Fe C3 38.80(12) . . ?
C18 Fe C1 150.16(14) . . ?
C2 Fe C1 39.05(13) . . ?
C3 Fe C1 63.60(12) . . ?
C18 Fe C5 135.54(13) . . ?
C2 Fe C5 63.08(12) . . ?
C3 Fe C5 60.85(13) . . ?
C1 Fe C5 37.36(12) . . ?
C18 Fe C4 132.35(13) . . ?
C2 Fe C4 63.92(12) . . ?
C3 Fe C4 36.94(12) . . ?
C1 Fe C4 62.83(11) . . ?
C5 Fe C4 35.96(12) . . ?
C18 N1 C19 111.5(3) . . ?
C18 N1 C21 126.1(3) . . ?
C19 N1 C21 122.2(3) . . ?
C18 N2 C20 111.8(3) . . ?
C18 N2 C26 118.0(3) . . ?
C20 N2 C26 130.2(3) . . ?
C5 C1 C2 106.2(3) . . ?
C5 C1 C6 120.7(3) . . ?
C2 C1 C6 132.9(3) . . ?
C5 C1 Fe 73.78(18) . . ?
C2 C1 Fe 68.13(17) . . ?
C6 C1 Fe 127.1(2) . . ?
C3 C2 C1 106.1(3) . . ?
C3 C2 C10 119.5(3) . . ?
C1 C2 C10 133.8(3) . . ?
C3 C2 Fe 71.95(18) . . ?
C1 C2 Fe 72.83(18) . . ?
C10 C2 Fe 126.6(2) . . ?
C4 C3 C2 110.6(3) . . ?
C4 C3 Fe 75.47(19) . . ?
C2 C3 Fe 69.25(18) . . ?
C5 C4 C3 106.1(3) . . ?
C5 C4 C14 127.0(3) . . ?
C3 C4 C14 126.8(3) . . ?
C5 C4 Fe 71.62(18) . . ?
C3 C4 Fe 67.59(18) . . ?
C14 C4 Fe 128.2(2) . . ?
C4 C5 C1 110.9(3) . . ?
C4 C5 Fe 72.42(18) . . ?
C1 C5 Fe 68.86(17) . . ?
C7 C6 C9 107.1(4) . . ?
C7 C6 C1 110.4(3) . . ?
C9 C6 C1 110.8(3) . . ?
C7 C6 C8 106.1(3) . . ?
C9 C6 C8 109.5(3) . . ?
C1 C6 C8 112.7(3) . . ?
C11 C10 C2 114.2(3) . . ?
C11 C10 C13 106.8(3) . . ?
C2 C10 C13 110.7(3) . . ?
C11 C10 C12 109.5(3) . . ?
C2 C10 C12 109.8(3) . . ?
C13 C10 C12 105.5(3) . . ?
C4 C14 C16 110.9(3) . . ?
C4 C14 C17 108.9(3) . . ?
C16 C14 C17 109.2(3) . . ?
C4 C14 C15 111.1(3) . . ?
C16 C14 C15 107.8(3) . . ?
C17 C14 C15 109.0(3) . . ?
N2 C18 N1 103.7(3) . . ?
N2 C18 Fe 128.0(2) . . ?
N1 C18 Fe 128.2(2) . . ?
C20 C19 N1 106.5(3) . . ?
C20 C19 C24 128.9(4) . . ?
N1 C19 C24 124.6(4) . . ?
C19 C20 N2 106.5(3) . . ?
C19 C20 C25 128.7(4) . . ?
N2 C20 C25 124.8(4) . . ?
C23 C21 C22 117.8(4) . . ?
C23 C21 N1 112.6(4) . . ?
C22 C21 N1 113.2(4) . . ?
N2 C26 C28 111.3(3) . . ?
N2 C26 C27 112.3(3) . . ?
C28 C26 C27 114.0(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C18 Fe C1 C5 94.6(3) . . . . ?
C2 Fe C1 C5 -115.5(3) . . . . ?
C3 Fe C1 C5 -75.8(2) . . . . ?
C4 Fe C1 C5 -34.2(2) . . . . ?
C18 Fe C1 C2 -149.9(3) . . . . ?
C3 Fe C1 C2 39.72(18) . . . . ?
C5 Fe C1 C2 115.5(3) . . . . ?
C4 Fe C1 C2 81.3(2) . . . . ?
C18 Fe C1 C6 -21.8(5) . . . . ?
C2 Fe C1 C6 128.0(4) . . . . ?
C3 Fe C1 C6 167.8(3) . . . . ?
C5 Fe C1 C6 -116.5(4) . . . . ?
C4 Fe C1 C6 -150.7(3) . . . . ?
C5 C1 C2 C3 -0.2(3) . . . . ?
C6 C1 C2 C3 174.4(3) . . . . ?
Fe C1 C2 C3 -64.7(2) . . . . ?
C5 C1 C2 C10 -170.9(3) . . . . ?
C6 C1 C2 C10 3.7(6) . . . . ?
Fe C1 C2 C10 124.6(4) . . . . ?
C5 C1 C2 Fe 64.5(2) . . . . ?
C6 C1 C2 Fe -120.9(4) . . . . ?
C18 Fe C2 C3 -115.6(4) . . . . ?
C1 Fe C2 C3 114.0(3) . . . . ?
C5 Fe C2 C3 76.1(2) . . . . ?
C4 Fe C2 C3 35.76(18) . . . . ?
C18 Fe C2 C1 130.4(4) . . . . ?
C3 Fe C2 C1 -114.0(3) . . . . ?
C5 Fe C2 C1 -37.91(18) . . . . ?
C4 Fe C2 C1 -78.25(19) . . . . ?
C18 Fe C2 C10 -1.9(6) . . . . ?
C3 Fe C2 C10 113.8(4) . . . . ?
C1 Fe C2 C10 -132.2(4) . . . . ?
C5 Fe C2 C10 -170.1(4) . . . . ?
C4 Fe C2 C10 149.5(3) . . . . ?
C1 C2 C3 C4 0.7(4) . . . . ?
C10 C2 C3 C4 173.0(3) . . . . ?
Fe C2 C3 C4 -64.6(2) . . . . ?
C1 C2 C3 Fe 65.3(2) . . . . ?
C10 C2 C3 Fe -122.4(3) . . . . ?
C18 Fe C3 C4 -92.4(3) . . . . ?
C2 Fe C3 C4 119.1(3) . . . . ?
C1 Fe C3 C4 79.2(2) . . . . ?
C5 Fe C3 C4 36.82(18) . . . . ?
C18 Fe C3 C2 148.5(2) . . . . ?
C1 Fe C3 C2 -39.97(19) . . . . ?
C5 Fe C3 C2 -82.3(2) . . . . ?
C4 Fe C3 C2 -119.1(3) . . . . ?
C2 C3 C4 C5 -0.9(4) . . . . ?
Fe C3 C4 C5 -61.7(2) . . . . ?
C2 C3 C4 C14 -177.4(3) . . . . ?
Fe C3 C4 C14 121.8(3) . . . . ?
C2 C3 C4 Fe 60.8(2) . . . . ?
C18 Fe C4 C5 -112.9(2) . . . . ?
C2 Fe C4 C5 79.4(2) . . . . ?
C3 Fe C4 C5 117.0(3) . . . . ?
C1 Fe C4 C5 35.5(2) . . . . ?
C18 Fe C4 C3 130.2(2) . . . . ?
C2 Fe C4 C3 -37.55(19) . . . . ?
C1 Fe C4 C3 -81.4(2) . . . . ?
C5 Fe C4 C3 -117.0(3) . . . . ?
C18 Fe C4 C14 10.2(4) . . . . ?
C2 Fe C4 C14 -157.5(3) . . . . ?
C3 Fe C4 C14 -120.0(4) . . . . ?
C1 Fe C4 C14 158.6(3) . . . . ?
C5 Fe C4 C14 123.1(4) . . . . ?
C3 C4 C5 C1 0.8(4) . . . . ?
C14 C4 C5 C1 177.3(3) . . . . ?
Fe C4 C5 C1 -58.3(2) . . . . ?
C3 C4 C5 Fe 59.1(2) . . . . ?
C14 C4 C5 Fe -124.5(3) . . . . ?
C2 C1 C5 C4 -0.4(4) . . . . ?
C6 C1 C5 C4 -175.8(3) . . . . ?
Fe C1 C5 C4 60.4(2) . . . . ?
C2 C1 C5 Fe -60.7(2) . . . . ?
C6 C1 C5 Fe 123.9(3) . . . . ?
C18 Fe C5 C4 103.5(2) . . . . ?
C2 Fe C5 C4 -82.0(2) . . . . ?
C3 Fe C5 C4 -37.83(19) . . . . ?
C1 Fe C5 C4 -121.6(3) . . . . ?
C18 Fe C5 C1 -134.9(2) . . . . ?
C2 Fe C5 C1 39.6(2) . . . . ?
C3 Fe C5 C1 83.8(2) . . . . ?
C4 Fe C5 C1 121.6(3) . . . . ?
C5 C1 C6 C7 2.6(5) . . . . ?
C2 C1 C6 C7 -171.4(4) . . . . ?
Fe C1 C6 C7 94.9(4) . . . . ?
C5 C1 C6 C9 121.0(4) . . . . ?
C2 C1 C6 C9 -52.9(5) . . . . ?
Fe C1 C6 C9 -146.7(3) . . . . ?
C5 C1 C6 C8 -115.9(4) . . . . ?
C2 C1 C6 C8 70.1(5) . . . . ?
Fe C1 C6 C8 -23.6(5) . . . . ?
C3 C2 C10 C11 147.1(3) . . . . ?
C1 C2 C10 C11 -43.1(5) . . . . ?
Fe C2 C10 C11 58.5(4) . . . . ?
C3 C2 C10 C13 26.6(4) . . . . ?
C1 C2 C10 C13 -163.7(3) . . . . ?
Fe C2 C10 C13 -62.1(4) . . . . ?
C3 C2 C10 C12 -89.5(4) . . . . ?
C1 C2 C10 C12 80.3(5) . . . . ?
Fe C2 C10 C12 -178.1(3) . . . . ?
C5 C4 C14 C16 147.0(4) . . . . ?
C3 C4 C14 C16 -37.2(5) . . . . ?
Fe C4 C14 C16 51.8(4) . . . . ?
C5 C4 C14 C17 -92.8(4) . . . . ?
C3 C4 C14 C17 82.9(4) . . . . ?
Fe C4 C14 C17 172.0(3) . . . . ?
C5 C4 C14 C15 27.2(5) . . . . ?
C3 C4 C14 C15 -157.0(3) . . . . ?
Fe C4 C14 C15 -68.0(4) . . . . ?
C20 N2 C18 N1 -0.1(4) . . . . ?
C26 N2 C18 N1 -179.2(3) . . . . ?
C20 N2 C18 Fe 176.0(3) . . . . ?
C26 N2 C18 Fe -3.1(4) . . . . ?
C19 N1 C18 N2 -0.1(4) . . . . ?
C21 N1 C18 N2 176.5(4) . . . . ?
C19 N1 C18 Fe -176.2(3) . . . . ?
C21 N1 C18 Fe 0.4(5) . . . . ?
C2 Fe C18 N2 -135.8(4) . . . . ?
C3 Fe C18 N2 134.1(3) . . . . ?
C1 Fe C18 N2 -30.5(5) . . . . ?
C5 Fe C18 N2 29.2(4) . . . . ?
C4 Fe C18 N2 79.8(3) . . . . ?
C2 Fe C18 N1 39.4(6) . . . . ?
C3 Fe C18 N1 -50.7(4) . . . . ?
C1 Fe C18 N1 144.7(3) . . . . ?
C5 Fe C18 N1 -155.6(3) . . . . ?
C4 Fe C18 N1 -105.0(3) . . . . ?
C18 N1 C19 C20 0.2(4) . . . . ?
C21 N1 C19 C20 -176.5(4) . . . . ?
C18 N1 C19 C24 179.6(4) . . . . ?
C21 N1 C19 C24 2.9(6) . . . . ?
N1 C19 C20 N2 -0.3(4) . . . . ?
C24 C19 C20 N2 -179.6(4) . . . . ?
N1 C19 C20 C25 179.9(4) . . . . ?
C24 C19 C20 C25 0.6(7) . . . . ?
C18 N2 C20 C19 0.3(4) . . . . ?
C26 N2 C20 C19 179.2(3) . . . . ?
C18 N2 C20 C25 -179.9(4) . . . . ?
C26 N2 C20 C25 -1.0(6) . . . . ?
C18 N1 C21 C23 -71.3(5) . . . . ?
C19 N1 C21 C23 104.9(5) . . . . ?
C18 N1 C21 C22 65.4(6) . . . . ?
C19 N1 C21 C22 -118.4(5) . . . . ?
C18 N2 C26 C28 114.2(4) . . . . ?
C20 N2 C26 C28 -64.7(5) . . . . ?
C18 N2 C26 C27 -116.7(4) . . . . ?
C20 N2 C26 C27 64.4(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        75.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         2.385
_refine_diff_density_min         -1.198
_refine_diff_density_rms         0.070
