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

 
data_15mpmbff
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             MPMB1
_chemical_melting_point           ?
_chemical_formula_moiety          [C33H50N8Fe2O3Cl4]
_chemical_formula_sum
 'C33 H50 Cl4 Fe2 N8 O3'
_chemical_formula_weight          860.31
 
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'
 'O'  'O'   0.0106   0.0060
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cl'  'Cl'   0.1484   0.1585
 '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            Orthorhombic
_symmetry_space_group_name_H-M    Pccn
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x+1/2, -y+1/2, z'
 '-x, y+1/2, -z+1/2'
 'x+1/2, -y, -z+1/2'
 '-x, -y, -z'
 'x-1/2, y-1/2, -z'
 'x, -y-1/2, z-1/2'
 '-x-1/2, y, z-1/2'
 
_cell_length_a                    17.8183(11)
_cell_length_b                    23.7713(15)
_cell_length_c                    9.3271(6)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 90.00
_cell_volume                      3950.6(4)
_cell_formula_units_Z             4
_cell_measurement_temperature     273(2)
_cell_measurement_reflns_used     22432
_cell_measurement_theta_min       ?
_cell_measurement_theta_max       ?
 
_exptl_crystal_description        Block
_exptl_crystal_colour             Red
_exptl_crystal_size_max           0.56
_exptl_crystal_size_mid           0.33
_exptl_crystal_size_min           0.23
_exptl_crystal_density_meas       1.446
_exptl_crystal_density_diffrn     1.446
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              1792
_exptl_absorpt_coefficient_mu     1.049
_exptl_absorpt_correction_type    ?
_exptl_absorpt_correction_T_min   0.5912
_exptl_absorpt_correction_T_max   0.7945
_exptl_absorpt_process_details    ?
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       273(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device_type   'Bruker Smart Apex CCD Diffractometer'
_diffrn_measurement_method        'Omega-Phi Scan'
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             22432
_diffrn_reflns_av_R_equivalents   0.0418
_diffrn_reflns_av_sigmaI/netI     0.0346
_diffrn_reflns_limit_h_min        -22
_diffrn_reflns_limit_h_max        22
_diffrn_reflns_limit_k_min        -28
_diffrn_reflns_limit_k_max        30
_diffrn_reflns_limit_l_min        -12
_diffrn_reflns_limit_l_max        11
_diffrn_reflns_theta_min          1.43
_diffrn_reflns_theta_max          28.23
_reflns_number_total              4698
_reflns_number_gt                 4293
_reflns_threshold_expression      >2sigma(I)
 
_computing_data_collection        'BRUKER SMART'
_computing_cell_refinement        'BRUKER SMART'
_computing_data_reduction         'BRUKER SAINT'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     'ORTEP'
_computing_publication_material   'SHELXL-97 (Sheldrick, 1997)'
 
_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)+(0.1031P)²+21.3064P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          4698
_refine_ls_number_parameters      257
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0824
_refine_ls_R_factor_gt            0.0752
_refine_ls_wR_factor_ref          0.2071
_refine_ls_wR_factor_gt           0.1997
_refine_ls_goodness_of_fit_ref    1.115
_refine_ls_restrained_S_all       1.115
_refine_ls_shift/su_max           2.144
_refine_ls_shift/su_mean          0.075
 
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
Fe1 Fe 0.02565(3) 0.44991(2) 0.86445(6) 0.00999(19) Uani 1 1 d . . .
Cl1 Cl -0.06967(5) 0.46283(4) 0.70155(11) 0.0171(2) Uani 1 1 d . . .
Cl2 Cl 0.2500 0.7500 0.6530(2) 0.0460(5) Uani 1 2 d S . .
Cl3 Cl 0.28112(14) 0.26636(10) 0.6196(2) 0.0250(5) Uani 0.50 1 d P . .
O1 O 0.0000 0.5000 1.0000 0.0127(8) Uani 1 2 d S . .
N1 N 0.10913(19) 0.50673(14) 0.7862(4) 0.0136(7) Uani 1 1 d . . .
N2 N 0.12842(19) 0.42221(15) 0.9787(4) 0.0150(7) Uani 1 1 d . . .
N3 N -0.01343(19) 0.38171(15) 0.9922(4) 0.0151(7) Uani 1 1 d . . .
N4 N 0.0763(2) 0.38304(18) 0.7029(5) 0.0259(9) Uani 1 1 d . . .
C1 C 0.0994(2) 0.54201(17) 0.6750(5) 0.0166(8) Uani 1 1 d . . .
H1 H 0.0559 0.5391 0.6206 0.020 Uiso 1 1 calc R . .
C2 C 0.1516(3) 0.58232(18) 0.6388(5) 0.0209(9) Uani 1 1 d . . .
H2 H 0.1433 0.6067 0.5624 0.025 Uiso 1 1 calc R . .
C3 C 0.2172(3) 0.5857(2) 0.7196(5) 0.0233(10) Uani 1 1 d . . .
H3 H 0.2537 0.6123 0.6976 0.028 Uiso 1 1 calc R . .
C4 C 0.2276(2) 0.5490(2) 0.8330(5) 0.0211(9) Uani 1 1 d . . .
H4 H 0.2716 0.5502 0.8866 0.025 Uiso 1 1 calc R . .
C5 C 0.1719(2) 0.51037(18) 0.8661(4) 0.0156(8) Uani 1 1 d . . .
C6 C 0.1755(2) 0.47307(19) 0.9962(5) 0.0178(8) Uani 1 1 d . . .
H6A H 0.2272 0.4619 1.0127 0.021 Uiso 1 1 calc R . .
H6B H 0.1586 0.4940 1.0795 0.021 Uiso 1 1 calc R . .
C7 C 0.1027(3) 0.40028(19) 1.1187(5) 0.0195(9) Uani 1 1 d . . .
H7A H 0.0952 0.4314 1.1844 0.023 Uiso 1 1 calc R . .
H7B H 0.1411 0.3760 1.1588 0.023 Uiso 1 1 calc R . .
C8 C 0.0303(2) 0.36763(18) 1.1043(5) 0.0173(8) Uani 1 1 d . . .
C9 C 0.0084(3) 0.32800(19) 1.2036(5) 0.0233(10) Uani 1 1 d . . .
H9 H 0.0400 0.3181 1.2788 0.028 Uiso 1 1 calc R . .
C10 C -0.0617(3) 0.3031(2) 1.1894(6) 0.0287(11) Uani 1 1 d . . .
H10 H -0.0780 0.2769 1.2565 0.034 Uiso 1 1 calc R . .
C11 C -0.1069(3) 0.3174(2) 1.0758(6) 0.0271(11) Uani 1 1 d . . .
H11 H -0.1538 0.3007 1.0643 0.033 Uiso 1 1 calc R . .
C12 C -0.0813(3) 0.35701(19) 0.9786(6) 0.0227(9) Uani 1 1 d . . .
H12 H -0.1118 0.3669 0.9017 0.027 Uiso 1 1 calc R . .
C15 C 0.0905(4) 0.4048(2) 0.5595(7) 0.0479(18) Uani 1 1 d . . .
H15A H 0.1136 0.3761 0.5021 0.072 Uiso 1 1 calc R . .
H15B H 0.1232 0.4368 0.5654 0.072 Uiso 1 1 calc R . .
H15C H 0.0438 0.4159 0.5163 0.072 Uiso 1 1 calc R . .
C13 C 0.1671(3) 0.3771(3) 0.8977(6) 0.0375(14) Uani 1 1 d . . .
H13A H 0.2205 0.3803 0.9158 0.045 Uiso 1 1 calc R . .
H13B H 0.1508 0.3412 0.9360 0.045 Uiso 1 1 calc R . .
C16 C 0.0319(6) 0.3332(3) 0.6865(8) 0.071(3) Uani 1 1 d . . .
H16A H 0.0213 0.3175 0.7791 0.106 Uiso 1 1 calc R . .
H16B H 0.0590 0.3062 0.6299 0.106 Uiso 1 1 calc R . .
H16C H -0.0144 0.3425 0.6393 0.106 Uiso 1 1 calc R . .
C14 C 0.1562(5) 0.3764(4) 0.7516(9) 0.087(3) Uani 1 1 d . . .
H14A H 0.1753 0.3411 0.7143 0.105 Uiso 1 1 calc R . .
H14B H 0.1858 0.4064 0.7094 0.105 Uiso 1 1 calc R . .
O2 O 0.1706(3) 0.68020(18) 0.3984(7) 0.0436(12) Uani 1 1 d . . .
O3 O 0.3259(4) 0.1997(3) 0.3386(9) 0.090(2) Uani 1 1 d . . .
H3A H 0.3517 0.1725 0.3163 0.135 Uiso 1 1 calc R . .
C17 C 0.3638(4) 0.2323(3) 0.4208(8) 0.0512(17) Uani 1 1 d . . .
H17A H 0.4010 0.2107 0.4711 0.077 Uiso 1 1 calc R . .
H17B H 0.3307 0.2498 0.4887 0.077 Uiso 1 1 calc R . .
H17C H 0.3880 0.2607 0.3642 0.077 Uiso 1 1 calc R . .
H2D H 0.196(5) 0.695(4) 0.337(9) 0.05(2) Uiso 1 1 d . . .
H2C H 0.187(3) 0.691(2) 0.452(6) 0.008(15) Uiso 1 1 d . . .
 
 
_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 O1 1.7959(6) . ?
Fe1 N3 2.129(4) . ?
Fe1 N1 2.138(3) . ?
Fe1 N2 2.219(3) . ?
Fe1 Cl1 2.2996(11) . ?
Fe1 N4 2.369(4) . ?
Cl3 Cl3 1.355(5) 2 ?
O1 Fe1 1.7959(6) 5_567 ?
N1 C1 1.345(6) . ?
N1 C5 1.346(5) . ?
N2 C7 1.479(6) . ?
N2 C6 1.481(6) . ?
N2 C13 1.481(6) . ?
N3 C8 1.346(6) . ?
N3 C12 1.350(6) . ?
N4 C16 1.433(8) . ?
N4 C15 1.457(8) . ?
N4 C14 1.502(8) . ?
C1 C2 1.378(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.393(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.383(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.387(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.505(6) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.511(6) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.377(6) . ?
C9 C10 1.389(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.373(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.385(7) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C13 C14 1.377(10) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
O2 H2D 0.82(9) . ?
O2 H2C 0.63(6) . ?
O3 C17 1.282(10) . ?
O3 H3A 0.8200 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
 
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
O1 Fe1 N3 91.58(10) . . ?
O1 Fe1 N1 89.90(9) . . ?
N3 Fe1 N1 154.13(14) . . ?
O1 Fe1 N2 93.93(9) . . ?
N3 Fe1 N2 77.00(13) . . ?
N1 Fe1 N2 77.13(13) . . ?
O1 Fe1 Cl1 100.87(4) . . ?
N3 Fe1 Cl1 103.29(10) . . ?
N1 Fe1 Cl1 101.77(10) . . ?
N2 Fe1 Cl1 165.17(10) . . ?
O1 Fe1 N4 171.73(10) . . ?
N3 Fe1 N4 88.27(15) . . ?
N1 Fe1 N4 86.66(15) . . ?
N2 Fe1 N4 77.98(13) . . ?
Cl1 Fe1 N4 87.20(10) . . ?
Fe1 O1 Fe1 180.0 . 5_567 ?
C1 N1 C5 119.6(4) . . ?
C1 N1 Fe1 124.6(3) . . ?
C5 N1 Fe1 115.4(3) . . ?
C7 N2 C6 111.5(3) . . ?
C7 N2 C13 109.8(4) . . ?
C6 N2 C13 112.5(4) . . ?
C7 N2 Fe1 105.8(3) . . ?
C6 N2 Fe1 106.2(2) . . ?
C13 N2 Fe1 110.7(3) . . ?
C8 N3 C12 118.9(4) . . ?
C8 N3 Fe1 115.8(3) . . ?
C12 N3 Fe1 124.9(3) . . ?
C16 N4 C15 106.9(5) . . ?
C16 N4 C14 118.0(7) . . ?
C15 N4 C14 98.7(6) . . ?
C16 N4 Fe1 114.3(4) . . ?
C15 N4 Fe1 114.3(3) . . ?
C14 N4 Fe1 103.9(3) . . ?
N1 C1 C2 122.4(4) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C1 C2 C3 118.3(4) . . ?
C1 C2 H2 120.9 . . ?
C3 C2 H2 120.9 . . ?
C4 C3 C2 119.3(4) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.4 . . ?
C3 C4 C5 119.5(4) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
N1 C5 C4 120.9(4) . . ?
N1 C5 C6 116.4(4) . . ?
C4 C5 C6 122.6(4) . . ?
N2 C6 C5 111.6(3) . . ?
N2 C6 H6A 109.3 . . ?
C5 C6 H6A 109.3 . . ?
N2 C6 H6B 109.3 . . ?
C5 C6 H6B 109.3 . . ?
H6A C6 H6B 108.0 . . ?
N2 C7 C8 111.5(4) . . ?
N2 C7 H7A 109.3 . . ?
C8 C7 H7A 109.3 . . ?
N2 C7 H7B 109.3 . . ?
C8 C7 H7B 109.3 . . ?
H7A C7 H7B 108.0 . . ?
N3 C8 C9 121.9(4) . . ?
N3 C8 C7 115.8(4) . . ?
C9 C8 C7 122.2(4) . . ?
C8 C9 C10 118.8(5) . . ?
C8 C9 H9 120.6 . . ?
C10 C9 H9 120.6 . . ?
C11 C10 C9 119.7(4) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C10 C11 C12 118.7(5) . . ?
C10 C11 H11 120.6 . . ?
C12 C11 H11 120.6 . . ?
N3 C12 C11 122.0(5) . . ?
N3 C12 H12 119.0 . . ?
C11 C12 H12 119.0 . . ?
N4 C15 H15A 109.5 . . ?
N4 C15 H15B 109.4 . . ?
H15A C15 H15B 109.5 . . ?
N4 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C13 N2 116.6(5) . . ?
C14 C13 H13A 108.6 . . ?
N2 C13 H13A 108.2 . . ?
C14 C13 H13B 107.6 . . ?
N2 C13 H13B 108.2 . . ?
H13A C13 H13B 107.3 . . ?
N4 C16 H16A 109.4 . . ?
N4 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N4 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C14 N4 115.5(7) . . ?
C13 C14 H14A 108.8 . . ?
N4 C14 H14A 108.8 . . ?
C13 C14 H14B 107.9 . . ?
N4 C14 H14B 107.9 . . ?
H14A C14 H14B 107.5 . . ?
H2D O2 H2C 97(8) . . ?
C17 O3 H3A 109.5 . . ?
O3 C17 H17A 109.5 . . ?
O3 C17 H17B 109.4 . . ?
H17A C17 H17B 109.5 . . ?
O3 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
 
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
N3 Fe1 O1 Fe1 -175.2(2) . . . 5_567 ?
N1 Fe1 O1 Fe1 30.6(2) . . . 5_567 ?
N2 Fe1 O1 Fe1 107.7(2) . . . 5_567 ?
Cl1 Fe1 O1 Fe1 -71.34(18) . . . 5_567 ?
N4 Fe1 O1 Fe1 96.0(9) . . . 5_567 ?
O1 Fe1 N1 C1 -96.8(3) . . . . ?
N3 Fe1 N1 C1 169.8(3) . . . . ?
N2 Fe1 N1 C1 169.1(4) . . . . ?
Cl1 Fe1 N1 C1 4.3(3) . . . . ?
N4 Fe1 N1 C1 90.7(3) . . . . ?
O1 Fe1 N1 C5 75.9(3) . . . . ?
N3 Fe1 N1 C5 -17.5(5) . . . . ?
N2 Fe1 N1 C5 -18.2(3) . . . . ?
Cl1 Fe1 N1 C5 177.0(3) . . . . ?
N4 Fe1 N1 C5 -96.6(3) . . . . ?
O1 Fe1 N2 C7 59.6(3) . . . . ?
N3 Fe1 N2 C7 -31.1(3) . . . . ?
N1 Fe1 N2 C7 148.6(3) . . . . ?
Cl1 Fe1 N2 C7 -124.0(4) . . . . ?
N4 Fe1 N2 C7 -122.1(3) . . . . ?
O1 Fe1 N2 C6 -59.0(2) . . . . ?
N3 Fe1 N2 C6 -149.7(3) . . . . ?
N1 Fe1 N2 C6 30.0(3) . . . . ?
Cl1 Fe1 N2 C6 117.4(4) . . . . ?
N4 Fe1 N2 C6 119.3(3) . . . . ?
O1 Fe1 N2 C13 178.6(4) . . . . ?
N3 Fe1 N2 C13 87.9(4) . . . . ?
N1 Fe1 N2 C13 -92.4(4) . . . . ?
Cl1 Fe1 N2 C13 -5.0(6) . . . . ?
N4 Fe1 N2 C13 -3.1(4) . . . . ?
O1 Fe1 N3 C8 -74.1(3) . . . . ?
N1 Fe1 N3 C8 18.9(5) . . . . ?
N2 Fe1 N3 C8 19.6(3) . . . . ?
Cl1 Fe1 N3 C8 -175.7(3) . . . . ?
N4 Fe1 N3 C8 97.6(3) . . . . ?
O1 Fe1 N3 C12 97.8(4) . . . . ?
N1 Fe1 N3 C12 -169.2(3) . . . . ?
N2 Fe1 N3 C12 -168.6(4) . . . . ?
Cl1 Fe1 N3 C12 -3.8(4) . . . . ?
N4 Fe1 N3 C12 -90.5(4) . . . . ?
O1 Fe1 N4 C16 125.0(8) . . . . ?
N3 Fe1 N4 C16 35.9(5) . . . . ?
N1 Fe1 N4 C16 -169.5(5) . . . . ?
N2 Fe1 N4 C16 113.0(5) . . . . ?
Cl1 Fe1 N4 C16 -67.5(5) . . . . ?
O1 Fe1 N4 C15 -111.3(8) . . . . ?
N3 Fe1 N4 C15 159.6(4) . . . . ?
N1 Fe1 N4 C15 -45.8(4) . . . . ?
N2 Fe1 N4 C15 -123.3(4) . . . . ?
Cl1 Fe1 N4 C15 56.2(4) . . . . ?
O1 Fe1 N4 C14 -5.0(12) . . . . ?
N3 Fe1 N4 C14 -94.0(5) . . . . ?
N1 Fe1 N4 C14 60.6(5) . . . . ?
N2 Fe1 N4 C14 -16.9(5) . . . . ?
Cl1 Fe1 N4 C14 162.6(5) . . . . ?
C5 N1 C1 C2 0.0(6) . . . . ?
Fe1 N1 C1 C2 172.4(3) . . . . ?
N1 C1 C2 C3 1.1(7) . . . . ?
C1 C2 C3 C4 -0.3(7) . . . . ?
C2 C3 C4 C5 -1.4(7) . . . . ?
C1 N1 C5 C4 -1.7(6) . . . . ?
Fe1 N1 C5 C4 -174.9(3) . . . . ?
C1 N1 C5 C6 174.7(4) . . . . ?
Fe1 N1 C5 C6 1.6(5) . . . . ?
C3 C4 C5 N1 2.5(7) . . . . ?
C3 C4 C5 C6 -173.8(4) . . . . ?
C7 N2 C6 C5 -153.1(4) . . . . ?
C13 N2 C6 C5 82.9(5) . . . . ?
Fe1 N2 C6 C5 -38.3(4) . . . . ?
N1 C5 C6 N2 26.2(5) . . . . ?
C4 C5 C6 N2 -157.4(4) . . . . ?
C6 N2 C7 C8 154.1(4) . . . . ?
C13 N2 C7 C8 -80.5(4) . . . . ?
Fe1 N2 C7 C8 39.1(4) . . . . ?
C12 N3 C8 C9 1.3(6) . . . . ?
Fe1 N3 C8 C9 173.7(3) . . . . ?
C12 N3 C8 C7 -175.4(4) . . . . ?
Fe1 N3 C8 C7 -3.0(5) . . . . ?
N2 C7 C8 N3 -25.8(5) . . . . ?
N2 C7 C8 C9 157.5(4) . . . . ?
N3 C8 C9 C10 -1.8(7) . . . . ?
C7 C8 C9 C10 174.7(4) . . . . ?
C8 C9 C10 C11 1.5(7) . . . . ?
C9 C10 C11 C12 -0.7(8) . . . . ?
C8 N3 C12 C11 -0.5(7) . . . . ?
Fe1 N3 C12 C11 -172.2(4) . . . . ?
C10 C11 C12 N3 0.2(7) . . . . ?
C7 N2 C13 C14 143.3(7) . . . . ?
C6 N2 C13 C14 -91.9(8) . . . . ?
Fe1 N2 C13 C14 26.8(8) . . . . ?
N2 C13 C14 N4 -46.4(11) . . . . ?
C16 N4 C14 C13 -89.4(8) . . . . ?
C15 N4 C14 C13 156.1(8) . . . . ?
Fe1 N4 C14 C13 38.3(9) . . . . ?
 
_diffrn_measured_fraction_theta_max    0.961
_diffrn_reflns_theta_full              28.23
_diffrn_measured_fraction_theta_full   0.961
_refine_diff_density_max    3.143
_refine_diff_density_min   -1.811
_refine_diff_density_rms    0.147
