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

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

data_FeSCO_I_100K
_database_code_depnum_ccdc_archive 'CCDC 1055435'
_audit_update_record             
;
2015-03-23 deposited with the CCDC.
2015-11-02 downloaded from the CCDC.
;





_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H12 Fe N14, 2(C9 H7 N7)'
_chemical_formula_sum            'C36 H26 Fe N28'
_chemical_formula_weight         906.70

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0043 0.0021 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0082 0.0043 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3563 1.0513 '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'

_space_group_crystal_system      Monoclinic
_space_group_IT_number           ?
_space_group_name_H-M_alt        I2/c
_space_group_name_Hall           ?

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

_cell_length_a                   16.407(3)
_cell_length_b                   9.768(2)
_cell_length_c                   23.226(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.32(3)
_cell_angle_gamma                90
_cell_volume                     3722.3(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    729
_cell_measurement_theta_min      1.974
_cell_measurement_theta_max      28.069

_exptl_crystal_description       'compact blocks'
_exptl_crystal_colour            'bright red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_F_000             1856
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.654
_shelx_estimated_absorpt_T_min   0.780
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.800

_diffrn_radiation_type           Synchrotron
_diffrn_source                   'Elettra Synchrotron - XRD1 BL'
_diffrn_measurement_device_type  
;
'Huber 4-circles Kappa Goniometer, Pilatus 2M detector'
;
_diffrn_measurement_method       'Rotating crystal'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10920
_diffrn_reflns_av_unetI/netI     0.0598
_diffrn_reflns_av_R_equivalents  0.0713
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.974
_diffrn_reflns_theta_max         28.069
_diffrn_reflns_theta_full        28.069
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measured_fraction_theta_full 0.959
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_Laue_measured_fraction_full 0.959
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_point_group_measured_fraction_full 0.959
_reflns_number_total             3051
_reflns_number_gt                2545
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .


_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0


_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       'Elettra XRD1 Data Collection SW'
_computing_cell_refinement       XDS
_computing_data_reduction        XDS
_computing_structure_solution    Sir2011
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Ortep3 for Windows - PyMol'
_computing_publication_material  'enCIFer - publCIF'

_refine_special_details          
;
Hydrogen atoms were included at calculated positions with isotropic 
Ufactors=1.2Ueq or Ufactors=1.5Ueq. Anisotropic thermal motion 
modeling as then been applied to atoms with full occupancy.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0535P)²+5.2704P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    refU
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0045(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3051
_refine_ls_number_parameters     308
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0423
_refine_ls_wR_factor_ref         0.1175
_refine_ls_wR_factor_gt          0.1096
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1_1 Fe 0.0000 0.21371(5) 0.2500 0.0286(2) Uani 1 2 d S T P . .
N1_1 N -0.07961(13) 0.3501(2) 0.22262(9) 0.0317(5) Uani 1 1 d . . . . .
N2_1 N -0.09454(14) 0.4294(2) 0.17655(10) 0.0363(5) Uani 1 1 d . . . . .
N3_1 N -0.16539(14) 0.4924(2) 0.18404(10) 0.0379(6) Uani 1 1 d . . . . .
N4_1 N -0.19799(13) 0.4543(2) 0.23506(10) 0.0347(5) Uani 1 1 d . . . . .
N5_1 N -0.07753(13) 0.2052(2) 0.31091(9) 0.0295(5) Uani 1 1 d . . . . .
N6_1 N 0.00559(12) 0.0391(2) 0.34547(9) 0.0306(5) Uani 1 1 d . . . . .
N7_1 N 0.05134(12) 0.0743(2) 0.29808(9) 0.0307(5) Uani 1 1 d . . . . .
C1_1 C -0.14461(15) 0.3677(3) 0.25751(11) 0.0302(6) Uani 1 1 d . . . . .
C2_1 C -0.14526(16) 0.2845(3) 0.30953(11) 0.0308(6) Uani 1 1 d . . . . .
C3_1 C -0.20370(16) 0.2732(3) 0.35198(12) 0.0322(6) Uani 1 1 d . . . . .
H3_1 H -0.2510 0.3293 0.3514 0.029(7) Uiso 1 1 calc R . . . .
C4_1 C -0.19124(16) 0.1777(3) 0.39548(12) 0.0352(6) Uani 1 1 d . . . . .
H4_1 H -0.2303 0.1698 0.4253 0.048(9) Uiso 1 1 calc R . . . .
C5_1 C -0.12322(16) 0.0938(3) 0.39641(12) 0.0342(6) Uani 1 1 d . . . . .
H5_1 H -0.1153 0.0266 0.4255 0.029(7) Uiso 1 1 calc R . . . .
C6_1 C -0.06729(15) 0.1130(3) 0.35262(11) 0.0300(6) Uani 1 1 d . . . . .
C7_1 C 0.04204(17) -0.0599(3) 0.37659(12) 0.0375(7) Uani 1 1 d . . . . .
H7_1 H 0.0217 -0.1006 0.4108 0.052(9) Uiso 1 1 calc R . . . .
C8_1 C 0.11382(17) -0.0908(3) 0.34987(12) 0.0381(7) Uani 1 1 d . . . . .
H8_1 H 0.1532 -0.1567 0.3616 0.054(9) Uiso 1 1 calc R . . . .
C9_1 C 0.11714(16) -0.0050(3) 0.30153(12) 0.0351(6) Uani 1 1 d . . . . .
H9_1 H 0.1607 -0.0036 0.2747 0.038(8) Uiso 1 1 calc R . . . .
C1_2 C 0.01683(17) 0.2834(3) 0.47285(12) 0.0343(6) Uani 1 1 d . . . . .
N1_2 N 0.07197(14) 0.2954(2) 0.43105(10) 0.0352(5) Uani 1 1 d . . . . .
H1_2 H 0.0694 0.3532 0.4020 0.053(10) Uiso 1 1 calc R . . . .
C2_2 C -0.05765(16) 0.3662(3) 0.47526(12) 0.0346(6) Uani 1 1 d . . . . .
N2_2 N 0.13183(14) 0.2049(2) 0.44051(10) 0.0390(6) Uani 1 1 d . . . . .
C3_2 C -0.11671(17) 0.3477(3) 0.51748(13) 0.0412(7) Uani 1 1 d . . . . .
H3_2 H -0.1095 0.2832 0.5477 0.055(10) Uiso 1 1 calc R . . . .
N3_2 N 0.11293(14) 0.1398(3) 0.48729(10) 0.0404(6) Uani 1 1 d . . . . .
C4_2 C -0.18646(18) 0.4274(3) 0.51352(13) 0.0430(7) Uani 1 1 d . . . . .
H4_2 H -0.2284 0.4173 0.5412 0.049(9) Uiso 1 1 calc R . . . .
N4_2 N 0.04063(14) 0.1871(2) 0.50858(10) 0.0390(6) Uani 1 1 d . . . . .
C5_2 C -0.19529(17) 0.5209(3) 0.46979(13) 0.0406(7) Uani 1 1 d . . . . .
H5_2 H -0.2430 0.5753 0.4662 0.045(8) Uiso 1 1 calc R . . . .
N5_2 N -0.06390(13) 0.4570(2) 0.43249(10) 0.0344(5) Uani 1 1 d . . . . .
C6_2 C -0.13128(16) 0.5327(3) 0.43072(12) 0.0351(6) Uani 1 1 d . . . . .
N6_2 N -0.13415(14) 0.6256(2) 0.38443(10) 0.0374(6) Uani 1 1 d . . . . .
C7_2 C -0.07792(17) 0.6406(3) 0.34194(13) 0.0403(7) Uani 1 1 d . . . . .
H7_2 H -0.0283 0.5914 0.3383 0.050(9) Uiso 1 1 calc R . . . .
N7_2 N -0.19812(15) 0.7130(2) 0.37762(12) 0.0438(6) Uani 1 1 d . . . . .
C8_2 C -0.10623(19) 0.7388(3) 0.30596(15) 0.0468(8) Uani 1 1 d . . . . .
H8_2 H -0.0813 0.7721 0.2719 0.048(9) Uiso 1 1 calc R . . . .
C9_2 C -0.18055(19) 0.7806(3) 0.32998(15) 0.0470(8) Uani 1 1 d . . . . .
H9_2 H -0.2144 0.8498 0.3138 0.038(8) 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
Fe1_1 N5_1 1.909(2) 2 ?
Fe1_1 N5_1 1.909(2) . ?
Fe1_1 N7_1 1.950(2) 2 ?
Fe1_1 N7_1 1.950(2) . ?
Fe1_1 N1_1 1.969(2) 2 ?
Fe1_1 N1_1 1.969(2) . ?
N1_1 N2_1 1.342(3) . ?
N1_1 C1_1 1.354(3) . ?
N2_1 N3_1 1.328(3) . ?
N3_1 N4_1 1.355(3) . ?
N4_1 C1_1 1.323(3) . ?
N5_1 C6_1 1.332(3) . ?
N5_1 C2_1 1.355(3) . ?
N6_1 C7_1 1.345(4) . ?
N6_1 N7_1 1.379(3) . ?
N6_1 C6_1 1.408(3) . ?
N7_1 C9_1 1.331(3) . ?
C1_1 C2_1 1.456(4) . ?
C2_1 C3_1 1.383(3) . ?
C3_1 C4_1 1.389(4) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.385(4) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.386(3) . ?
C5_1 H5_1 0.9500 . ?
C7_1 C8_1 1.368(4) . ?
C7_1 H7_1 0.9500 . ?
C8_1 C9_1 1.403(4) . ?
C8_1 H8_1 0.9500 . ?
C9_1 H9_1 0.9500 . ?
C1_2 N4_2 1.313(4) . ?
C1_2 N1_2 1.336(3) . ?
C1_2 C2_2 1.466(4) . ?
N1_2 N2_2 1.338(3) . ?
N1_2 H1_2 0.8800 . ?
C2_2 N5_2 1.335(4) . ?
C2_2 C3_2 1.394(4) . ?
N2_2 N3_2 1.298(3) . ?
C3_2 C4_2 1.387(4) . ?
C3_2 H3_2 0.9500 . ?
N3_2 N4_2 1.368(3) . ?
C4_2 C5_2 1.373(4) . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.396(4) . ?
C5_2 H5_2 0.9500 . ?
N5_2 C6_2 1.330(3) . ?
C6_2 N6_2 1.407(4) . ?
N6_2 N7_2 1.362(3) . ?
N6_2 C7_2 1.362(4) . ?
C7_2 C8_2 1.353(4) . ?
C7_2 H7_2 0.9500 . ?
N7_2 C9_2 1.322(4) . ?
C8_2 C9_2 1.405(4) . ?
C8_2 H8_2 0.9500 . ?
C9_2 H9_2 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
N5_1 Fe1_1 N5_1 174.99(13) 2 . ?
N5_1 Fe1_1 N7_1 80.37(9) 2 2 ?
N5_1 Fe1_1 N7_1 96.11(9) . 2 ?
N5_1 Fe1_1 N7_1 96.10(9) 2 . ?
N5_1 Fe1_1 N7_1 80.36(9) . . ?
N7_1 Fe1_1 N7_1 91.39(13) 2 . ?
N5_1 Fe1_1 N1_1 79.94(9) 2 2 ?
N5_1 Fe1_1 N1_1 103.52(9) . 2 ?
N7_1 Fe1_1 N1_1 160.30(8) 2 2 ?
N7_1 Fe1_1 N1_1 90.23(9) . 2 ?
N5_1 Fe1_1 N1_1 103.52(9) 2 . ?
N5_1 Fe1_1 N1_1 79.95(9) . . ?
N7_1 Fe1_1 N1_1 90.23(9) 2 . ?
N7_1 Fe1_1 N1_1 160.30(8) . . ?
N1_1 Fe1_1 N1_1 94.81(13) 2 . ?
N2_1 N1_1 C1_1 105.3(2) . . ?
N2_1 N1_1 Fe1_1 139.97(17) . . ?
C1_1 N1_1 Fe1_1 114.56(18) . . ?
N3_1 N2_1 N1_1 108.6(2) . . ?
N2_1 N3_1 N4_1 109.7(2) . . ?
C1_1 N4_1 N3_1 104.9(2) . . ?
C6_1 N5_1 C2_1 120.2(2) . . ?
C6_1 N5_1 Fe1_1 119.10(17) . . ?
C2_1 N5_1 Fe1_1 120.48(18) . . ?
C7_1 N6_1 N7_1 111.5(2) . . ?
C7_1 N6_1 C6_1 132.9(2) . . ?
N7_1 N6_1 C6_1 115.6(2) . . ?
C9_1 N7_1 N6_1 104.6(2) . . ?
C9_1 N7_1 Fe1_1 142.08(18) . . ?
N6_1 N7_1 Fe1_1 113.34(15) . . ?
N4_1 C1_1 N1_1 111.5(2) . . ?
N4_1 C1_1 C2_1 132.5(2) . . ?
N1_1 C1_1 C2_1 115.8(2) . . ?
N5_1 C2_1 C3_1 120.6(2) . . ?
N5_1 C2_1 C1_1 109.2(2) . . ?
C3_1 C2_1 C1_1 130.1(3) . . ?
C2_1 C3_1 C4_1 118.1(2) . . ?
C2_1 C3_1 H3_1 120.9 . . ?
C4_1 C3_1 H3_1 120.9 . . ?
C5_1 C4_1 C3_1 121.6(2) . . ?
C5_1 C4_1 H4_1 119.2 . . ?
C3_1 C4_1 H4_1 119.2 . . ?
C4_1 C5_1 C6_1 116.4(2) . . ?
C4_1 C5_1 H5_1 121.8 . . ?
C6_1 C5_1 H5_1 121.8 . . ?
N5_1 C6_1 C5_1 122.9(2) . . ?
N5_1 C6_1 N6_1 111.4(2) . . ?
C5_1 C6_1 N6_1 125.7(2) . . ?
N6_1 C7_1 C8_1 107.2(2) . . ?
N6_1 C7_1 H7_1 126.4 . . ?
C8_1 C7_1 H7_1 126.4 . . ?
C7_1 C8_1 C9_1 105.6(3) . . ?
C7_1 C8_1 H8_1 127.2 . . ?
C9_1 C8_1 H8_1 127.2 . . ?
N7_1 C9_1 C8_1 111.2(2) . . ?
N7_1 C9_1 H9_1 124.4 . . ?
C8_1 C9_1 H9_1 124.4 . . ?
N4_2 C1_2 N1_2 108.8(2) . . ?
N4_2 C1_2 C2_2 128.0(2) . . ?
N1_2 C1_2 C2_2 123.2(2) . . ?
C1_2 N1_2 N2_2 108.8(2) . . ?
C1_2 N1_2 H1_2 125.6 . . ?
N2_2 N1_2 H1_2 125.6 . . ?
N5_2 C2_2 C3_2 123.9(3) . . ?
N5_2 C2_2 C1_2 113.5(2) . . ?
C3_2 C2_2 C1_2 122.6(3) . . ?
N3_2 N2_2 N1_2 106.4(2) . . ?
C4_2 C3_2 C2_2 117.2(3) . . ?
C4_2 C3_2 H3_2 121.4 . . ?
C2_2 C3_2 H3_2 121.4 . . ?
N2_2 N3_2 N4_2 110.4(2) . . ?
C5_2 C4_2 C3_2 120.4(3) . . ?
C5_2 C4_2 H4_2 119.8 . . ?
C3_2 C4_2 H4_2 119.8 . . ?
C1_2 N4_2 N3_2 105.6(2) . . ?
C4_2 C5_2 C6_2 117.3(3) . . ?
C4_2 C5_2 H5_2 121.3 . . ?
C6_2 C5_2 H5_2 121.3 . . ?
C6_2 N5_2 C2_2 116.9(2) . . ?
N5_2 C6_2 C5_2 124.2(3) . . ?
N5_2 C6_2 N6_2 114.0(2) . . ?
C5_2 C6_2 N6_2 121.8(3) . . ?
N7_2 N6_2 C7_2 111.9(2) . . ?
N7_2 N6_2 C6_2 121.0(2) . . ?
C7_2 N6_2 C6_2 127.1(2) . . ?
C8_2 C7_2 N6_2 107.0(3) . . ?
C8_2 C7_2 H7_2 126.5 . . ?
N6_2 C7_2 H7_2 126.5 . . ?
C9_2 N7_2 N6_2 103.8(2) . . ?
C7_2 C8_2 C9_2 104.9(3) . . ?
C7_2 C8_2 H8_2 127.6 . . ?
C9_2 C8_2 H8_2 127.6 . . ?
N7_2 C9_2 C8_2 112.4(3) . . ?
N7_2 C9_2 H9_2 123.8 . . ?
C8_2 C9_2 H9_2 123.8 . . ?

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
C1_1 N1_1 N2_1 N3_1 0.5(3) . . . . ?
Fe1_1 N1_1 N2_1 N3_1 174.6(2) . . . . ?
N1_1 N2_1 N3_1 N4_1 -0.4(3) . . . . ?
N2_1 N3_1 N4_1 C1_1 0.2(3) . . . . ?
C7_1 N6_1 N7_1 C9_1 -0.6(3) . . . . ?
C6_1 N6_1 N7_1 C9_1 178.1(2) . . . . ?
C7_1 N6_1 N7_1 Fe1_1 178.31(18) . . . . ?
C6_1 N6_1 N7_1 Fe1_1 -2.9(3) . . . . ?
N3_1 N4_1 C1_1 N1_1 0.1(3) . . . . ?
N3_1 N4_1 C1_1 C2_1 -175.7(3) . . . . ?
N2_1 N1_1 C1_1 N4_1 -0.4(3) . . . . ?
Fe1_1 N1_1 C1_1 N4_1 -176.21(17) . . . . ?
N2_1 N1_1 C1_1 C2_1 176.2(2) . . . . ?
Fe1_1 N1_1 C1_1 C2_1 0.4(3) . . . . ?
C6_1 N5_1 C2_1 C3_1 1.5(4) . . . . ?
Fe1_1 N5_1 C2_1 C3_1 176.49(19) . . . . ?
C6_1 N5_1 C2_1 C1_1 -175.4(2) . . . . ?
Fe1_1 N5_1 C2_1 C1_1 -0.4(3) . . . . ?
N4_1 C1_1 C2_1 N5_1 175.7(3) . . . . ?
N1_1 C1_1 C2_1 N5_1 0.0(3) . . . . ?
N4_1 C1_1 C2_1 C3_1 -0.8(5) . . . . ?
N1_1 C1_1 C2_1 C3_1 -176.5(3) . . . . ?
N5_1 C2_1 C3_1 C4_1 -0.6(4) . . . . ?
C1_1 C2_1 C3_1 C4_1 175.5(3) . . . . ?
C2_1 C3_1 C4_1 C5_1 -1.1(4) . . . . ?
C3_1 C4_1 C5_1 C6_1 1.8(4) . . . . ?
C2_1 N5_1 C6_1 C5_1 -0.7(4) . . . . ?
Fe1_1 N5_1 C6_1 C5_1 -175.7(2) . . . . ?
C2_1 N5_1 C6_1 N6_1 178.4(2) . . . . ?
Fe1_1 N5_1 C6_1 N6_1 3.4(3) . . . . ?
C4_1 C5_1 C6_1 N5_1 -1.0(4) . . . . ?
C4_1 C5_1 C6_1 N6_1 -180.0(2) . . . . ?
C7_1 N6_1 C6_1 N5_1 178.3(3) . . . . ?
N7_1 N6_1 C6_1 N5_1 -0.1(3) . . . . ?
C7_1 N6_1 C6_1 C5_1 -2.6(5) . . . . ?
N7_1 N6_1 C6_1 C5_1 179.0(2) . . . . ?
N7_1 N6_1 C7_1 C8_1 0.5(3) . . . . ?
C6_1 N6_1 C7_1 C8_1 -178.0(3) . . . . ?
N6_1 C7_1 C8_1 C9_1 -0.1(3) . . . . ?
N6_1 N7_1 C9_1 C8_1 0.5(3) . . . . ?
Fe1_1 N7_1 C9_1 C8_1 -177.9(2) . . . . ?
C7_1 C8_1 C9_1 N7_1 -0.3(3) . . . . ?
N4_2 C1_2 N1_2 N2_2 0.0(3) . . . . ?
C2_2 C1_2 N1_2 N2_2 -179.0(2) . . . . ?
N4_2 C1_2 C2_2 N5_2 179.5(3) . . . . ?
N1_2 C1_2 C2_2 N5_2 -1.7(4) . . . . ?
N4_2 C1_2 C2_2 C3_2 -2.2(5) . . . . ?
N1_2 C1_2 C2_2 C3_2 176.6(3) . . . . ?
C1_2 N1_2 N2_2 N3_2 0.0(3) . . . . ?
N5_2 C2_2 C3_2 C4_2 1.3(4) . . . . ?
C1_2 C2_2 C3_2 C4_2 -176.8(3) . . . . ?
N1_2 N2_2 N3_2 N4_2 0.1(3) . . . . ?
C2_2 C3_2 C4_2 C5_2 -0.6(4) . . . . ?
N1_2 C1_2 N4_2 N3_2 0.1(3) . . . . ?
C2_2 C1_2 N4_2 N3_2 179.0(3) . . . . ?
N2_2 N3_2 N4_2 C1_2 -0.1(3) . . . . ?
C3_2 C4_2 C5_2 C6_2 -0.8(4) . . . . ?
C3_2 C2_2 N5_2 C6_2 -0.4(4) . . . . ?
C1_2 C2_2 N5_2 C6_2 177.8(2) . . . . ?
C2_2 N5_2 C6_2 C5_2 -1.2(4) . . . . ?
C2_2 N5_2 C6_2 N6_2 -179.6(2) . . . . ?
C4_2 C5_2 C6_2 N5_2 1.8(4) . . . . ?
C4_2 C5_2 C6_2 N6_2 -179.9(3) . . . . ?
N5_2 C6_2 N6_2 N7_2 -178.1(2) . . . . ?
C5_2 C6_2 N6_2 N7_2 3.4(4) . . . . ?
N5_2 C6_2 N6_2 C7_2 2.6(4) . . . . ?
C5_2 C6_2 N6_2 C7_2 -175.9(3) . . . . ?
N7_2 N6_2 C7_2 C8_2 -0.9(3) . . . . ?
C6_2 N6_2 C7_2 C8_2 178.5(3) . . . . ?
C7_2 N6_2 N7_2 C9_2 0.6(3) . . . . ?
C6_2 N6_2 N7_2 C9_2 -178.8(3) . . . . ?
N6_2 C7_2 C8_2 C9_2 0.7(3) . . . . ?
N6_2 N7_2 C9_2 C8_2 -0.2(4) . . . . ?
C7_2 C8_2 C9_2 N7_2 -0.3(4) . . . . ?

_refine_diff_density_max         0.645
_refine_diff_density_min         -0.595
_refine_diff_density_rms         0.057
