# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_Fe12Nc
_database_code_depnum_ccdc_archive 'CCDC 2064221'
loop_
_audit_author_name
_audit_author_address
'Masaki Matsuda'
;Kumamoto University
Japan
;
_audit_update_record             
;
2021-02-21 deposited with the CCDC.	2021-04-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C124 H68 Fe2 N20 P'
_chemical_formula_weight         1980.65

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z'
'-y+3/4, x+1/4, z+1/4'
'y+1/4, -x+1/4, z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1, z+1/2'
'-y+5/4, x+3/4, z+3/4'
'y+3/4, -x+3/4, z+3/4'
'-x, -y, -z'
'x, y-1/2, -z'
'y-3/4, -x-1/4, -z-1/4'
'-y-1/4, x-1/4, -z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y, -z+1/2'
'y-1/4, -x+1/4, -z+1/4'
'-y+1/4, x+1/4, -z+1/4'

_cell_length_a                   32.3409(4)
_cell_length_b                   32.3409(4)
_cell_length_c                   8.6837(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9082.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    10810
_cell_measurement_theta_min      2.4170
_cell_measurement_theta_max      27.0360

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_F_000             4076
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.407
_shelx_estimated_absorpt_T_min   0.888
_shelx_estimated_absorpt_T_max   0.941
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.82125
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            20506
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.429
_diffrn_reflns_theta_max         27.139
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4754
_reflns_number_gt                3640
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4754
_refine_ls_number_parameters     333
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0448
_refine_ls_wR_factor_ref         0.1500
_refine_ls_wR_factor_gt          0.1385
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.079
_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 Fe 0.000000 0.000000 0.500000 0.03856(16) Uani 1 2 d S . P . .
N1 N 0.01918(5) 0.03289(5) 0.32924(19) 0.0421(4) Uani 1 1 d . . . . .
N2 N 0.08360(5) 0.05850(5) 0.4303(2) 0.0476(4) Uani 1 1 d . . . . .
N3 N 0.04893(5) 0.01502(5) 0.61644(19) 0.0408(4) Uani 1 1 d . . . . .
N4 N 0.03706(5) -0.02192(5) 0.85184(19) 0.0440(4) Uani 1 1 d . . . . .
C1 C -0.00133(6) 0.03818(6) 0.1914(2) 0.0408(5) Uani 1 1 d . . . . .
C2 C 0.02197(6) 0.06602(6) 0.0944(2) 0.0447(5) Uani 1 1 d . . . . .
C3 C 0.01342(7) 0.08039(7) -0.0544(3) 0.0513(5) Uani 1 1 d . . . . .
H3 H -0.010394 0.072580 -0.106904 0.062 Uiso 1 1 calc R U . . .
C4 C 0.04193(7) 0.10654(7) -0.1187(3) 0.0557(6) Uani 1 1 d . . . . .
H4 H 0.037227 0.116287 -0.217946 0.067 Uiso 1 1 calc R U . . .
C5 C 0.07802(7) 0.11933(7) -0.0415(3) 0.0507(5) Uani 1 1 d . . . . .
C6 C 0.10697(8) 0.14625(8) -0.1109(3) 0.0647(7) Uani 1 1 d . . . . .
H6 H 0.102409 0.155625 -0.210696 0.078 Uiso 1 1 calc R U . . .
C7 C 0.14140(8) 0.15865(9) -0.0338(3) 0.0702(7) Uani 1 1 d . . . . .
H7 H 0.159996 0.176476 -0.081383 0.084 Uiso 1 1 calc R U . . .
C8 C 0.14919(8) 0.14498(8) 0.1156(3) 0.0703(7) Uani 1 1 d . . . . .
H8 H 0.172529 0.154370 0.167535 0.084 Uiso 1 1 calc R U . . .
C9 C 0.12306(7) 0.11808(8) 0.1863(3) 0.0606(6) Uani 1 1 d . . . . .
H9 H 0.129176 0.108361 0.284475 0.073 Uiso 1 1 calc R U . . .
C10 C 0.08645(7) 0.10477(6) 0.1108(3) 0.0485(5) Uani 1 1 d . . . . .
C11 C 0.05708(6) 0.07741(6) 0.1747(2) 0.0442(5) Uani 1 1 d . . . . .
C12 C 0.05460(6) 0.05579(6) 0.3223(2) 0.0431(5) Uani 1 1 d . . . . .
C13 C 0.08081(6) 0.03930(6) 0.5637(2) 0.0452(5) Uani 1 1 d . . . . .
C14 C 0.11294(6) 0.04117(6) 0.6792(3) 0.0490(5) Uani 1 1 d . . . . .
C15 C 0.15135(7) 0.06124(8) 0.6767(3) 0.0628(7) Uani 1 1 d . . . . .
H15 H 0.160255 0.075812 0.590516 0.075 Uiso 1 1 calc R U . . .
C16 C 0.17515(8) 0.05849(8) 0.8063(3) 0.0677(7) Uani 1 1 d . . . . .
H16 H 0.200618 0.071837 0.807508 0.081 Uiso 1 1 calc R U . . .
C17 C 0.16276(7) 0.03627(7) 0.9383(3) 0.0594(6) Uani 1 1 d . . . . .
C18 C 0.18780(8) 0.03368(9) 1.0713(3) 0.0757(8) Uani 1 1 d . . . . .
H18 H 0.213385 0.046808 1.071767 0.091 Uiso 1 1 calc R U . . .
C19 C 0.17557(10) 0.01265(10) 1.1979(4) 0.0812(9) Uani 1 1 d . . . . .
H19 H 0.192944 0.011244 1.283055 0.097 Uiso 1 1 calc R U . . .
C20 C 0.13703(9) -0.00704(9) 1.2020(3) 0.0683(7) Uani 1 1 d . . . . .
H20 H 0.128708 -0.021056 1.290284 0.082 Uiso 1 1 calc R U . . .
C21 C 0.11173(8) -0.00564(7) 1.0767(3) 0.0565(6) Uani 1 1 d . . . . .
H21 H 0.086204 -0.018855 1.080134 0.068 Uiso 1 1 calc R U . . .
C22 C 0.12373(7) 0.01568(6) 0.9408(3) 0.0501(5) Uani 1 1 d . . . . .
C23 C 0.09944(6) 0.01885(6) 0.8047(2) 0.0440(5) Uani 1 1 d . . . . .
C24 C 0.05924(6) 0.00219(6) 0.7615(2) 0.0411(5) Uani 1 1 d . . . . .
N5 N 0.04803(8) -0.07559(7) 0.3709(3) 0.0791(7) Uani 1 1 d . . . . .
C25 C 0.03001(7) -0.04837(6) 0.4170(2) 0.0454(5) Uani 1 1 d . . . . .
P1 P 0.000000 0.250000 0.125000 0.0567(3) Uani 1 4 d S T P . .
C26 C 0.02312(8) 0.21234(7) 0.2492(3) 0.0597(6) Uani 1 1 d . . . . .
C27 C 0.06244(9) 0.21920(9) 0.3071(4) 0.0773(8) Uani 1 1 d . . . . .
H27 H 0.077878 0.241548 0.272009 0.093 Uiso 1 1 calc R U . . .
C28 C 0.07870(10) 0.19309(9) 0.4163(4) 0.0860(9) Uani 1 1 d . . . . .
H28 H 0.105157 0.197490 0.454935 0.103 Uiso 1 1 calc R U . . .
C29 C 0.05531(11) 0.16038(10) 0.4677(4) 0.0867(9) Uani 1 1 d . . . . .
H29 H 0.066508 0.142396 0.540064 0.104 Uiso 1 1 calc R U . . .
C30 C 0.01596(10) 0.15356(9) 0.4151(4) 0.0855(9) Uani 1 1 d . . . . .
H30 H 0.000214 0.131882 0.454006 0.103 Uiso 1 1 calc R U . . .
C31 C 0.00006(9) 0.17951(8) 0.3030(4) 0.0750(8) Uani 1 1 d . . . . .
H31 H -0.026283 0.174783 0.263831 0.090 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 1.9275(16) 9_556 ?
Fe1 N1 1.9275(16) . ?
Fe1 N3 1.9398(16) 9_556 ?
Fe1 N3 1.9398(16) . ?
Fe1 C25 1.977(2) . ?
Fe1 C25 1.977(2) 9_556 ?
N1 C12 1.365(2) . ?
N1 C1 1.379(3) . ?
N2 C13 1.318(3) . ?
N2 C12 1.329(3) . ?
N3 C24 1.368(3) . ?
N3 C13 1.374(2) . ?
N4 C24 1.318(3) . ?
N4 C1 1.324(2) 9_556 ?
C1 C2 1.445(3) . ?
C2 C11 1.383(3) . ?
C2 C3 1.401(3) . ?
C3 C4 1.370(3) . ?
C4 C5 1.408(3) . ?
C5 C6 1.414(3) . ?
C5 C10 1.430(3) . ?
C6 C7 1.360(4) . ?
C7 C8 1.394(4) . ?
C8 C9 1.359(3) . ?
C9 C10 1.420(3) . ?
C10 C11 1.412(3) . ?
C11 C12 1.462(3) . ?
C13 C14 1.445(3) . ?
C14 C23 1.378(3) . ?
C14 C15 1.402(3) . ?
C15 C16 1.366(3) . ?
C16 C17 1.411(4) . ?
C17 C18 1.413(3) . ?
C17 C22 1.427(3) . ?
C18 C19 1.352(4) . ?
C19 C20 1.400(4) . ?
C20 C21 1.362(3) . ?
C21 C22 1.420(3) . ?
C22 C23 1.423(3) . ?
C23 C24 1.457(3) . ?
N5 C25 1.129(3) . ?
P1 C26 1.790(2) . ?
P1 C26 1.790(2) 15 ?
P1 C26 1.790(2) 2 ?
P1 C26 1.790(2) 16 ?
C26 C31 1.379(3) . ?
C26 C27 1.385(3) . ?
C27 C28 1.374(4) . ?
C28 C29 1.375(4) . ?
C29 C30 1.370(4) . ?
C30 C31 1.384(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N1 180.0 9_556 . ?
N1 Fe1 N3 90.02(7) 9_556 9_556 ?
N1 Fe1 N3 89.98(7) . 9_556 ?
N1 Fe1 N3 89.99(7) 9_556 . ?
N1 Fe1 N3 90.02(7) . . ?
N3 Fe1 N3 180.00(5) 9_556 . ?
N1 Fe1 C25 90.10(8) 9_556 . ?
N1 Fe1 C25 89.90(8) . . ?
N3 Fe1 C25 90.71(8) 9_556 . ?
N3 Fe1 C25 89.29(8) . . ?
N1 Fe1 C25 89.90(8) 9_556 9_556 ?
N1 Fe1 C25 90.10(8) . 9_556 ?
N3 Fe1 C25 89.29(8) 9_556 9_556 ?
N3 Fe1 C25 90.71(8) . 9_556 ?
C25 Fe1 C25 180.0 . 9_556 ?
C12 N1 C1 107.34(16) . . ?
C12 N1 Fe1 127.10(14) . . ?
C1 N1 Fe1 125.55(13) . . ?
C13 N2 C12 122.76(18) . . ?
C24 N3 C13 107.30(16) . . ?
C24 N3 Fe1 127.08(13) . . ?
C13 N3 Fe1 125.55(13) . . ?
C24 N4 C1 122.77(18) . 9_556 ?
N4 C1 N1 128.07(18) 9_556 . ?
N4 C1 C2 122.51(18) 9_556 . ?
N1 C1 C2 109.41(17) . . ?
C11 C2 C3 122.63(19) . . ?
C11 C2 C1 107.46(18) . . ?
C3 C2 C1 129.91(19) . . ?
C4 C3 C2 116.6(2) . . ?
C3 C4 C5 123.0(2) . . ?
C4 C5 C6 121.8(2) . . ?
C4 C5 C10 120.11(19) . . ?
C6 C5 C10 118.1(2) . . ?
C7 C6 C5 120.9(2) . . ?
C6 C7 C8 120.9(2) . . ?
C9 C8 C7 120.7(2) . . ?
C8 C9 C10 120.3(2) . . ?
C11 C10 C9 124.7(2) . . ?
C11 C10 C5 116.22(19) . . ?
C9 C10 C5 119.09(19) . . ?
C2 C11 C10 121.38(19) . . ?
C2 C11 C12 105.66(17) . . ?
C10 C11 C12 132.95(19) . . ?
N2 C12 N1 126.64(18) . . ?
N2 C12 C11 123.24(18) . . ?
N1 C12 C11 110.12(17) . . ?
N2 C13 N3 127.83(18) . . ?
N2 C13 C14 122.77(19) . . ?
N3 C13 C14 109.40(18) . . ?
C23 C14 C15 122.4(2) . . ?
C23 C14 C13 107.40(18) . . ?
C15 C14 C13 130.2(2) . . ?
C16 C15 C14 117.1(2) . . ?
C15 C16 C17 122.8(2) . . ?
C16 C17 C18 122.1(2) . . ?
C16 C17 C22 120.1(2) . . ?
C18 C17 C22 117.8(2) . . ?
C19 C18 C17 121.8(3) . . ?
C18 C19 C20 120.7(3) . . ?
C21 C20 C19 119.9(3) . . ?
C20 C21 C22 121.0(2) . . ?
C21 C22 C23 125.0(2) . . ?
C21 C22 C17 118.8(2) . . ?
C23 C22 C17 116.2(2) . . ?
C14 C23 C22 121.33(19) . . ?
C14 C23 C24 105.85(17) . . ?
C22 C23 C24 132.8(2) . . ?
N4 C24 N3 126.51(18) . . ?
N4 C24 C23 123.47(18) . . ?
N3 C24 C23 110.02(17) . . ?
N5 C25 Fe1 178.3(2) . . ?
C26 P1 C26 111.27(8) . 15 ?
C26 P1 C26 105.93(16) . 2 ?
C26 P1 C26 111.27(8) 15 2 ?
C26 P1 C26 111.27(8) . 16 ?
C26 P1 C26 105.94(16) 15 16 ?
C26 P1 C26 111.27(8) 2 16 ?
C31 C26 C27 119.8(2) . . ?
C31 C26 P1 120.1(2) . . ?
C27 C26 P1 119.54(19) . . ?
C28 C27 C26 120.2(3) . . ?
C27 C28 C29 119.1(3) . . ?
C30 C29 C28 121.8(3) . . ?
C29 C30 C31 118.8(3) . . ?
C26 C31 C30 120.3(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C12 N1 C1 N4 -179.60(19) . . . 9_556 ?
Fe1 N1 C1 N4 -0.9(3) . . . 9_556 ?
C12 N1 C1 C2 -0.7(2) . . . . ?
Fe1 N1 C1 C2 178.01(13) . . . . ?
N4 C1 C2 C11 179.29(18) 9_556 . . . ?
N1 C1 C2 C11 0.4(2) . . . . ?
N4 C1 C2 C3 -1.1(3) 9_556 . . . ?
N1 C1 C2 C3 180.0(2) . . . . ?
C11 C2 C3 C4 0.3(3) . . . . ?
C1 C2 C3 C4 -179.2(2) . . . . ?
C2 C3 C4 C5 -0.8(3) . . . . ?
C3 C4 C5 C6 179.8(2) . . . . ?
C3 C4 C5 C10 0.4(4) . . . . ?
C4 C5 C6 C7 179.2(2) . . . . ?
C10 C5 C6 C7 -1.4(4) . . . . ?
C5 C6 C7 C8 0.3(4) . . . . ?
C6 C7 C8 C9 1.7(5) . . . . ?
C7 C8 C9 C10 -2.5(4) . . . . ?
C8 C9 C10 C11 -179.1(2) . . . . ?
C8 C9 C10 C5 1.4(4) . . . . ?
C4 C5 C10 C11 0.4(3) . . . . ?
C6 C5 C10 C11 -179.0(2) . . . . ?
C4 C5 C10 C9 180.0(2) . . . . ?
C6 C5 C10 C9 0.6(3) . . . . ?
C3 C2 C11 C10 0.5(3) . . . . ?
C1 C2 C11 C10 -179.86(18) . . . . ?
C3 C2 C11 C12 -179.50(19) . . . . ?
C1 C2 C11 C12 0.1(2) . . . . ?
C9 C10 C11 C2 179.6(2) . . . . ?
C5 C10 C11 C2 -0.8(3) . . . . ?
C9 C10 C11 C12 -0.4(4) . . . . ?
C5 C10 C11 C12 179.2(2) . . . . ?
C13 N2 C12 N1 -1.8(3) . . . . ?
C13 N2 C12 C11 179.1(2) . . . . ?
C1 N1 C12 N2 -178.4(2) . . . . ?
Fe1 N1 C12 N2 2.9(3) . . . . ?
C1 N1 C12 C11 0.8(2) . . . . ?
Fe1 N1 C12 C11 -177.89(13) . . . . ?
C2 C11 C12 N2 178.63(19) . . . . ?
C10 C11 C12 N2 -1.4(4) . . . . ?
C2 C11 C12 N1 -0.6(2) . . . . ?
C10 C11 C12 N1 179.4(2) . . . . ?
C12 N2 C13 N3 -1.7(3) . . . . ?
C12 N2 C13 C14 178.0(2) . . . . ?
C24 N3 C13 N2 -179.1(2) . . . . ?
Fe1 N3 C13 N2 3.7(3) . . . . ?
C24 N3 C13 C14 1.2(2) . . . . ?
Fe1 N3 C13 C14 -176.02(13) . . . . ?
N2 C13 C14 C23 178.2(2) . . . . ?
N3 C13 C14 C23 -2.0(2) . . . . ?
N2 C13 C14 C15 -1.1(4) . . . . ?
N3 C13 C14 C15 178.6(2) . . . . ?
C23 C14 C15 C16 -1.1(4) . . . . ?
C13 C14 C15 C16 178.2(2) . . . . ?
C14 C15 C16 C17 0.7(4) . . . . ?
C15 C16 C17 C18 179.9(3) . . . . ?
C15 C16 C17 C22 -0.5(4) . . . . ?
C16 C17 C18 C19 179.4(3) . . . . ?
C22 C17 C18 C19 -0.2(4) . . . . ?
C17 C18 C19 C20 -0.8(5) . . . . ?
C18 C19 C20 C21 1.0(4) . . . . ?
C19 C20 C21 C22 -0.2(4) . . . . ?
C20 C21 C22 C23 -179.9(2) . . . . ?
C20 C21 C22 C17 -0.9(3) . . . . ?
C16 C17 C22 C21 -178.6(2) . . . . ?
C18 C17 C22 C21 1.1(3) . . . . ?
C16 C17 C22 C23 0.6(3) . . . . ?
C18 C17 C22 C23 -179.8(2) . . . . ?
C15 C14 C23 C22 1.3(3) . . . . ?
C13 C14 C23 C22 -178.16(19) . . . . ?
C15 C14 C23 C24 -178.6(2) . . . . ?
C13 C14 C23 C24 1.9(2) . . . . ?
C21 C22 C23 C14 178.1(2) . . . . ?
C17 C22 C23 C14 -1.0(3) . . . . ?
C21 C22 C23 C24 -2.0(4) . . . . ?
C17 C22 C23 C24 178.9(2) . . . . ?
C1 N4 C24 N3 2.2(3) 9_556 . . . ?
C1 N4 C24 C23 -177.21(18) 9_556 . . . ?
C13 N3 C24 N4 -179.46(19) . . . . ?
Fe1 N3 C24 N4 -2.3(3) . . . . ?
C13 N3 C24 C23 0.0(2) . . . . ?
Fe1 N3 C24 C23 177.20(13) . . . . ?
C14 C23 C24 N4 178.22(19) . . . . ?
C22 C23 C24 N4 -1.7(4) . . . . ?
C14 C23 C24 N3 -1.3(2) . . . . ?
C22 C23 C24 N3 178.8(2) . . . . ?
C26 P1 C26 C31 -34.1(2) 15 . . . ?
C26 P1 C26 C31 87.0(2) 2 . . . ?
C26 P1 C26 C31 -152.0(3) 16 . . . ?
C26 P1 C26 C27 154.4(3) 15 . . . ?
C26 P1 C26 C27 -84.5(2) 2 . . . ?
C26 P1 C26 C27 36.5(2) 16 . . . ?
C31 C26 C27 C28 0.9(5) . . . . ?
P1 C26 C27 C28 172.4(3) . . . . ?
C26 C27 C28 C29 -0.5(5) . . . . ?
C27 C28 C29 C30 -1.2(5) . . . . ?
C28 C29 C30 C31 2.4(5) . . . . ?
C27 C26 C31 C30 0.3(4) . . . . ?
P1 C26 C31 C30 -171.1(2) . . . . ?
C29 C30 C31 C26 -2.0(5) . . . . ?

_refine_diff_density_max         0.349
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.050



