# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_15mpmbff
_database_code_depnum_ccdc_archive 'CCDC 2079020'
loop_
_audit_author_name
_audit_author_address
'Mani Balamurugan'
;Bharathidasan University
India
;
_audit_update_record             
;
2021-04-21 deposited with the CCDC.	2021-05-28 downloaded from the CCDC.
;

_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
####################################################################### 
# 
# 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_mpmb_1
_database_code_depnum_ccdc_archive 'CCDC 2079021'
loop_
_audit_author_name
_audit_author_address
'Mani Balamurugan'
;Bharathidasan University
India
;
_audit_update_record             
;
2021-04-21 deposited with the CCDC.	2021-05-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            MPMB5
_chemical_melting_point          ?
_chemical_formula_moiety         C28H63Cl4Fe2N12O
_chemical_formula_sum            'C28 H63 Cl4 Fe2 N12 O'
_chemical_formula_weight         837.40

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           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   17.8072(5)
_cell_length_b                   15.7838(5)
_cell_length_c                   17.8744(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 116.3110(10)
_cell_angle_gamma                90.00
_cell_volume                     4503.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9936
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      26.79

_exptl_crystal_description       Blocks
_exptl_crystal_colour            Red
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      1.235
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1772
_exptl_absorpt_coefficient_mu    0.917
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(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            69066
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_sigmaI/netI    0.0403
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.86
_diffrn_reflns_theta_max         29.62
_reflns_number_total             12463
_reflns_number_gt                8536
_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)+(0.2000P)²+0.0000P] 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         12463
_refine_ls_number_parameters     491
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1379
_refine_ls_R_factor_gt           0.1073
_refine_ls_wR_factor_ref         0.3744
_refine_ls_wR_factor_gt          0.3411
_refine_ls_goodness_of_fit_ref   1.467
_refine_ls_restrained_S_all      1.467
_refine_ls_shift/su_max          1.509
_refine_ls_shift/su_mean         0.088

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
Cl3 Cl 0.5269(3) 0.2198(3) 1.0839(2) 0.1291(12) Uani 1 1 d . . .
O3W O 0.7558(5) 0.5636(7) 1.2220(6) 0.125(3) Uani 1 1 d . . .
O4 O 0.5012(5) 0.6010(8) 0.8864(6) 0.139(3) Uani 1 1 d . . .
O2W O 0.3904(6) 0.4884(6) 0.7557(7) 0.118(3) Uiso 1 1 d . . .
O1W O 0.8435(6) 0.3308(7) 0.5464(7) 0.148(4) Uani 1 1 d . . .
Cl8 Cl 0.6819(10) 0.0039(6) 0.9621(11) 0.381(8) Uani 1 1 d . . .
O4W O 0.3436(6) 0.0633(7) 0.8263(7) 0.127(3) Uiso 1 1 d . . .
H1W3 H 0.808(4) 0.518(3) 1.261(3) 0.027(12) Uiso 1 1 d . . .
H2W3 H 0.776(3) 0.619(3) 1.243(2) 0.000(8) Uiso 1 1 d . . .
H2W2 H 0.367(3) 0.505(3) 0.707(4) 0.026(12) Uiso 1 1 d . . .
H2W1 H 0.885(5) 0.415(6) 0.564(5) 0.09(3) Uiso 1 1 d . . .
H2W4 H 0.357(4) 0.040(4) 0.868(5) 0.048(18) Uiso 1 1 d . . .
H1W4 H 0.289(7) 0.134(8) 0.843(7) 0.13(4) Uiso 1 1 d . . .
H3W2 H 0.406(5) 0.542(6) 0.796(6) 0.08(3) Uiso 1 1 d . . .
H3W1 H 0.944(5) 0.299(5) 0.537(4) 0.041(18) Uiso 1 1 d . . .
Fe1 Fe 0.86030(4) 0.23597(4) 0.85833(4) 0.0298(2) Uani 1 1 d . . .
Fe2 Fe 0.73916(4) 0.33516(4) 0.94418(4) 0.0326(2) Uani 1 1 d . . .
Cl1 Cl 0.99705(8) 0.24912(8) 0.97477(9) 0.0441(3) Uani 1 1 d . . .
Cl2 Cl 0.66819(9) 0.42240(9) 0.82404(8) 0.0469(3) Uani 1 1 d . . .
O1 O 0.7965(2) 0.2693(2) 0.9072(2) 0.0371(8) Uani 1 1 d . . .
N1 N 0.8706(3) 0.1042(3) 0.8762(3) 0.0396(9) Uani 1 1 d . . .
N3 N 0.9273(3) 0.1874(2) 0.7779(3) 0.0367(9) Uani 1 1 d . . .
N4 N 0.8884(3) 0.3444(2) 0.8081(3) 0.0350(9) Uani 1 1 d . . .
N10 N 0.8151(3) 0.4417(3) 0.9991(3) 0.0402(9) Uani 1 1 d . . .
N6 N 0.7507(3) 0.2107(3) 0.7315(3) 0.0409(9) Uani 1 1 d . . .
N5 N 0.9662(3) 0.4141(3) 0.7622(3) 0.0453(11) Uani 1 1 d . . .
N9 N 0.6680(3) 0.4108(3) 1.0052(3) 0.0411(10) Uani 1 1 d . . .
C10 C 0.8684(4) 0.4300(3) 0.8035(4) 0.0416(11) Uani 1 1 d . . .
H10 H 0.8284 0.4538 0.8173 0.050 Uiso 1 1 calc R . .
N2 N 0.9358(3) -0.0155(3) 0.8858(3) 0.0445(11) Uani 1 1 d . . .
C4 C 0.9254(3) 0.0650(3) 0.8584(3) 0.0400(11) Uani 1 1 d . . .
N7 N 0.6269(3) 0.2676(3) 0.9152(3) 0.0480(11) Uani 1 1 d . . .
N11 N 0.8268(3) 0.5758(3) 1.0333(3) 0.0484(11) Uani 1 1 d . . .
C21 C 0.7785(3) 0.5061(3) 1.0163(3) 0.0400(11) Uani 1 1 d . . .
C9 C 0.9165(4) 0.4723(3) 0.7756(4) 0.0481(13) Uani 1 1 d . . .
H9 H 0.9161 0.5305 0.7670 0.058 Uiso 1 1 calc R . .
C6 C 0.9864(4) 0.2534(3) 0.7806(4) 0.0441(12) Uani 1 1 d . . .
H6A H 0.9968 0.2496 0.7319 0.053 Uiso 1 1 calc R . .
H6B H 1.0392 0.2469 0.8301 0.053 Uiso 1 1 calc R . .
C18 C 0.5650(4) 0.3121(4) 0.9172(4) 0.0501(13) Uani 1 1 d . . .
C7 C 0.9464(3) 0.3380(3) 0.7822(3) 0.0366(10) Uani 1 1 d . . .
N12 N 0.7985(3) 0.2812(4) 1.0752(3) 0.0519(12) Uani 1 1 d . . .
C2 C 0.8847(4) -0.0278(3) 0.9226(4) 0.0517(14) Uani 1 1 d . . .
H2 H 0.8789 -0.0777 0.9472 0.062 Uiso 1 1 calc R . .
C13 C 0.7172(4) 0.2879(4) 0.6771(4) 0.0513(14) Uani 1 1 d . . .
H13A H 0.7615 0.3144 0.6689 0.077 Uiso 1 1 calc R . .
H13B H 0.6955 0.3271 0.7037 0.077 Uiso 1 1 calc R . .
H13C H 0.6732 0.2713 0.6240 0.077 Uiso 1 1 calc R . .
C24 C 0.8918(4) 0.4716(4) 1.0063(4) 0.0496(13) Uani 1 1 d . . .
H24 H 0.9318 0.4398 0.9987 0.060 Uiso 1 1 calc R . .
C12 C 0.7795(4) 0.1482(4) 0.6881(4) 0.0513(14) Uani 1 1 d . . .
H12A H 0.7383 0.1438 0.6302 0.062 Uiso 1 1 calc R . .
H12B H 0.7848 0.0930 0.7139 0.062 Uiso 1 1 calc R . .
C3 C 0.9934(4) -0.0774(3) 0.8777(4) 0.0563(16) Uani 1 1 d . . .
H3A H 0.9904 -0.1296 0.9037 0.084 Uiso 1 1 calc R . .
H3B H 1.0496 -0.0558 0.9045 0.084 Uiso 1 1 calc R . .
H3C H 0.9779 -0.0871 0.8197 0.084 Uiso 1 1 calc R . .
N8 N 0.4935(3) 0.2659(4) 0.8859(4) 0.0583(14) Uani 1 1 d . . .
C1 C 0.8436(4) 0.0461(3) 0.9171(4) 0.0456(12) Uani 1 1 d . . .
H1 H 0.8043 0.0559 0.9373 0.055 Uiso 1 1 calc R . .
C20 C 0.6937(4) 0.5007(4) 1.0131(4) 0.0481(13) Uani 1 1 d . . .
H20A H 0.6947 0.5247 1.0635 0.058 Uiso 1 1 calc R . .
H20B H 0.6539 0.5327 0.9657 0.058 Uiso 1 1 calc R . .
C14 C 0.6805(4) 0.1742(5) 0.7424(4) 0.0584(16) Uani 1 1 d . . .
H14A H 0.6613 0.2142 0.7706 0.088 Uiso 1 1 calc R . .
H14B H 0.6985 0.1233 0.7750 0.088 Uiso 1 1 calc R . .
H14C H 0.6356 0.1611 0.6888 0.088 Uiso 1 1 calc R . .
C11 C 0.8622(4) 0.1740(4) 0.6922(4) 0.0491(13) Uani 1 1 d . . .
H11A H 0.8548 0.2259 0.6606 0.059 Uiso 1 1 calc R . .
H11B H 0.8808 0.1304 0.6659 0.059 Uiso 1 1 calc R . .
C23 C 0.8977(4) 0.5552(4) 1.0264(4) 0.0559(15) Uani 1 1 d . . .
H23 H 0.9417 0.5914 1.0340 0.067 Uiso 1 1 calc R . .
C16 C 0.5106(5) 0.1899(5) 0.8640(5) 0.0642(18) Uani 1 1 d . . .
H16 H 0.4730 0.1455 0.8413 0.077 Uiso 1 1 calc R . .
C5 C 0.9714(4) 0.1077(3) 0.8181(4) 0.0475(13) Uani 1 1 d . . .
H5A H 0.9748 0.0706 0.7764 0.057 Uiso 1 1 calc R . .
H5B H 1.0279 0.1205 0.8594 0.057 Uiso 1 1 calc R . .
C25 C 0.6907(4) 0.3696(4) 1.0882(4) 0.0532(15) Uani 1 1 d . . .
H25A H 0.6825 0.4099 1.1249 0.064 Uiso 1 1 calc R . .
H25B H 0.6537 0.3219 1.0806 0.064 Uiso 1 1 calc R . .
C19 C 0.5773(4) 0.3988(4) 0.9513(5) 0.0556(15) Uani 1 1 d . . .
H19A H 0.5577 0.4399 0.9062 0.067 Uiso 1 1 calc R . .
H19B H 0.5460 0.4067 0.9834 0.067 Uiso 1 1 calc R . .
C8 C 1.0288(5) 0.4330(4) 0.7317(6) 0.068(2) Uani 1 1 d . . .
H8A H 1.0281 0.4925 0.7204 0.102 Uiso 1 1 calc R . .
H8B H 1.0157 0.4016 0.6814 0.102 Uiso 1 1 calc R . .
H8C H 1.0834 0.4171 0.7733 0.102 Uiso 1 1 calc R . .
C26 C 0.7787(5) 0.3397(5) 1.1280(4) 0.0644(18) Uani 1 1 d . . .
H26A H 0.8157 0.3884 1.1412 0.077 Uiso 1 1 calc R . .
H26B H 0.7895 0.3116 1.1800 0.077 Uiso 1 1 calc R . .
C22 C 0.8041(6) 0.6600(4) 1.0507(5) 0.0628(18) Uani 1 1 d . . .
H22A H 0.8489 0.6989 1.0602 0.094 Uiso 1 1 calc R . .
H22B H 0.7945 0.6576 1.0994 0.094 Uiso 1 1 calc R . .
H22C H 0.7541 0.6788 1.0039 0.094 Uiso 1 1 calc R . .
C15 C 0.5939(5) 0.1894(4) 0.8813(4) 0.0586(16) Uani 1 1 d . . .
H15 H 0.6228 0.1447 0.8720 0.070 Uiso 1 1 calc R . .
C17 C 0.4127(4) 0.2934(7) 0.8805(6) 0.079(2) Uani 1 1 d . . .
H17A H 0.3725 0.2485 0.8576 0.118 Uiso 1 1 calc R . .
H17B H 0.3936 0.3423 0.8450 0.118 Uiso 1 1 calc R . .
H17C H 0.4190 0.3075 0.9352 0.118 Uiso 1 1 calc R . .
C28 C 0.7709(7) 0.1930(5) 1.0780(6) 0.087(3) Uani 1 1 d . . .
H28A H 0.7851 0.1577 1.0424 0.131 Uiso 1 1 calc R . .
H28B H 0.7113 0.1921 1.0592 0.131 Uiso 1 1 calc R . .
H28C H 0.7984 0.1722 1.1343 0.131 Uiso 1 1 calc R . .
C27 C 0.8910(5) 0.2794(6) 1.1099(5) 0.078(2) Uani 1 1 d . . .
H27A H 0.9112 0.3351 1.1070 0.116 Uiso 1 1 calc R . .
H27B H 0.9071 0.2407 1.0780 0.116 Uiso 1 1 calc R . .
H27C H 0.9147 0.2611 1.1670 0.116 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
O3W H1W3 1.14(6) . ?
O3W H2W3 0.96(4) . ?
O2W H2W2 0.82(5) . ?
O2W H3W2 1.06(9) . ?
O1W H2W1 1.48(9) . ?
O4W H2W4 0.76(7) . ?
Fe1 O1 1.791(4) . ?
Fe1 N4 2.095(4) . ?
Fe1 N1 2.099(4) . ?
Fe1 N6 2.277(4) . ?
Fe1 N3 2.367(4) . ?
Fe1 Cl1 2.4108(15) . ?
Fe2 O1 1.778(3) . ?
Fe2 N7 2.118(5) . ?
Fe2 N10 2.109(4) . ?
Fe2 N12 2.266(5) . ?
Fe2 N9 2.335(4) . ?
Fe2 Cl2 2.3871(15) . ?
N1 C4 1.309(7) . ?
N1 C1 1.386(7) . ?
N3 C6 1.464(7) . ?
N3 C11 1.471(8) . ?
N3 C5 1.489(6) . ?
N4 C7 1.308(6) . ?
N4 C10 1.389(6) . ?
N10 C21 1.315(7) . ?
N10 C24 1.395(7) . ?
N6 C14 1.466(7) . ?
N6 C12 1.479(7) . ?
N6 C13 1.508(7) . ?
N5 C7 1.343(6) . ?
N5 C9 1.368(7) . ?
N5 C8 1.474(7) . ?
N9 C20 1.479(7) . ?
N9 C19 1.480(8) . ?
N9 C25 1.501(7) . ?
C10 C9 1.345(8) . ?
C10 H10 0.9300 . ?
N2 C4 1.344(6) . ?
N2 C2 1.353(8) . ?
N2 C3 1.468(7) . ?
C4 C5 1.472(8) . ?
N7 C18 1.320(8) . ?
N7 C15 1.386(8) . ?
N11 C21 1.346(7) . ?
N11 C23 1.361(8) . ?
N11 C22 1.461(8) . ?
C21 C20 1.489(8) . ?
C9 H9 0.9300 . ?
C6 C7 1.520(7) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C18 N8 1.355(8) . ?
C18 C19 1.475(10) . ?
N12 C26 1.470(9) . ?
N12 C27 1.482(10) . ?
N12 C28 1.485(10) . ?
C2 C1 1.358(9) . ?
C2 H2 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C24 C23 1.359(9) . ?
C24 H24 0.9300 . ?
C12 C11 1.498(9) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
N8 C16 1.338(10) . ?
N8 C17 1.464(9) . ?
C1 H1 0.9300 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C23 H23 0.9300 . ?
C16 C15 1.374(10) . ?
C16 H16 0.9300 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C25 C26 1.482(10) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C15 H15 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 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
H1W3 O3W H2W3 106(4) . . ?
H2W2 O2W H3W2 109(6) . . ?
O1 Fe1 N4 107.04(16) . . ?
O1 Fe1 N1 104.37(17) . . ?
N4 Fe1 N1 148.57(17) . . ?
O1 Fe1 N6 95.06(17) . . ?
N4 Fe1 N6 88.78(17) . . ?
N1 Fe1 N6 87.47(17) . . ?
O1 Fe1 N3 172.24(17) . . ?
N4 Fe1 N3 73.92(15) . . ?
N1 Fe1 N3 74.82(16) . . ?
N6 Fe1 N3 77.22(16) . . ?
O1 Fe1 Cl1 99.78(13) . . ?
N4 Fe1 Cl1 87.58(13) . . ?
N1 Fe1 Cl1 88.14(13) . . ?
N6 Fe1 Cl1 165.15(13) . . ?
N3 Fe1 Cl1 87.93(12) . . ?
O1 Fe2 N7 104.49(19) . . ?
O1 Fe2 N10 106.50(17) . . ?
N7 Fe2 N10 148.97(19) . . ?
O1 Fe2 N12 94.76(18) . . ?
N7 Fe2 N12 91.2(2) . . ?
N10 Fe2 N12 84.8(2) . . ?
O1 Fe2 N9 173.48(16) . . ?
N7 Fe2 N9 73.88(19) . . ?
N10 Fe2 N9 75.15(16) . . ?
N12 Fe2 N9 79.04(17) . . ?
O1 Fe2 Cl2 99.52(13) . . ?
N7 Fe2 Cl2 90.24(15) . . ?
N10 Fe2 Cl2 86.17(14) . . ?
N12 Fe2 Cl2 164.80(15) . . ?
N9 Fe2 Cl2 86.84(12) . . ?
Fe2 O1 Fe1 161.1(2) . . ?
C4 N1 C1 106.6(5) . . ?
C4 N1 Fe1 117.1(3) . . ?
C1 N1 Fe1 135.1(4) . . ?
C6 N3 C11 111.1(5) . . ?
C6 N3 C5 111.6(4) . . ?
C11 N3 C5 112.6(4) . . ?
C6 N3 Fe1 107.3(3) . . ?
C11 N3 Fe1 107.6(3) . . ?
C5 N3 Fe1 106.2(3) . . ?
C7 N4 C10 106.1(4) . . ?
C7 N4 Fe1 117.7(3) . . ?
C10 N4 Fe1 135.7(3) . . ?
C21 N10 C24 106.5(5) . . ?
C21 N10 Fe2 116.3(3) . . ?
C24 N10 Fe2 135.4(4) . . ?
C14 N6 C12 108.8(5) . . ?
C14 N6 C13 106.7(5) . . ?
C12 N6 C13 109.3(5) . . ?
C14 N6 Fe1 110.0(4) . . ?
C12 N6 Fe1 107.2(3) . . ?
C13 N6 Fe1 114.8(4) . . ?
C7 N5 C9 106.8(4) . . ?
C7 N5 C8 127.6(5) . . ?
C9 N5 C8 125.6(5) . . ?
C20 N9 C19 112.7(5) . . ?
C20 N9 C25 112.6(5) . . ?
C19 N9 C25 109.1(5) . . ?
C20 N9 Fe2 109.0(3) . . ?
C19 N9 Fe2 106.9(4) . . ?
C25 N9 Fe2 106.0(3) . . ?
C9 C10 N4 108.4(5) . . ?
C9 C10 H10 125.8 . . ?
N4 C10 H10 125.8 . . ?
C4 N2 C2 107.4(5) . . ?
C4 N2 C3 125.7(5) . . ?
C2 N2 C3 126.9(5) . . ?
N1 C4 N2 110.9(5) . . ?
N1 C4 C5 122.6(4) . . ?
N2 C4 C5 126.4(5) . . ?
C18 N7 C15 106.7(5) . . ?
C18 N7 Fe2 115.8(4) . . ?
C15 N7 Fe2 136.7(5) . . ?
C21 N11 C23 108.0(5) . . ?
C21 N11 C22 125.7(6) . . ?
C23 N11 C22 126.2(5) . . ?
N10 C21 N11 110.6(5) . . ?
N10 C21 C20 123.2(5) . . ?
N11 C21 C20 126.2(5) . . ?
C10 C9 N5 107.3(5) . . ?
C10 C9 H9 126.3 . . ?
N5 C9 H9 126.4 . . ?
N3 C6 C7 106.9(4) . . ?
N3 C6 H6A 110.3 . . ?
C7 C6 H6A 110.4 . . ?
N3 C6 H6B 110.3 . . ?
C7 C6 H6B 110.4 . . ?
H6A C6 H6B 108.6 . . ?
N7 C18 N8 110.3(6) . . ?
N7 C18 C19 122.1(5) . . ?
N8 C18 C19 127.6(6) . . ?
N4 C7 N5 111.4(4) . . ?
N4 C7 C6 121.6(4) . . ?
N5 C7 C6 126.9(5) . . ?
C26 N12 C27 106.4(6) . . ?
C26 N12 C28 113.0(6) . . ?
C27 N12 C28 106.9(7) . . ?
C26 N12 Fe2 107.0(4) . . ?
C27 N12 Fe2 111.2(4) . . ?
C28 N12 Fe2 112.2(5) . . ?
C1 C2 N2 107.4(5) . . ?
C1 C2 H2 126.3 . . ?
N2 C2 H2 126.3 . . ?
N6 C13 H13A 109.4 . . ?
N6 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N6 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C23 C24 N10 108.1(5) . . ?
C23 C24 H24 126.0 . . ?
N10 C24 H24 126.0 . . ?
N6 C12 C11 110.8(5) . . ?
N6 C12 H12A 109.5 . . ?
C11 C12 H12A 109.5 . . ?
N6 C12 H12B 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
N2 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N2 C3 H3C 109.4 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C18 N8 C16 108.0(6) . . ?
C18 N8 C17 125.7(7) . . ?
C16 N8 C17 126.2(7) . . ?
C2 C1 N1 107.7(5) . . ?
C2 C1 H1 126.1 . . ?
N1 C1 H1 126.1 . . ?
N9 C20 C21 108.9(4) . . ?
N9 C20 H20A 109.9 . . ?
C21 C20 H20A 109.9 . . ?
N9 C20 H20B 109.9 . . ?
C21 C20 H20B 109.9 . . ?
H20A C20 H20B 108.3 . . ?
N6 C14 H14A 109.4 . . ?
N6 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N6 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C11 N3 113.2(5) . . ?
C12 C11 H11A 108.9 . . ?
N3 C11 H11A 108.9 . . ?
C12 C11 H11B 109.0 . . ?
N3 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
N11 C23 C24 106.8(5) . . ?
N11 C23 H23 126.6 . . ?
C24 C23 H23 126.6 . . ?
N8 C16 C15 107.6(6) . . ?
N8 C16 H16 126.2 . . ?
C15 C16 H16 126.2 . . ?
C4 C5 N3 109.6(4) . . ?
C4 C5 H5A 109.7 . . ?
N3 C5 H5A 109.7 . . ?
C4 C5 H5B 109.8 . . ?
N3 C5 H5B 109.8 . . ?
H5A C5 H5B 108.2 . . ?
C26 C25 N9 112.1(5) . . ?
C26 C25 H25A 109.1 . . ?
N9 C25 H25A 109.2 . . ?
C26 C25 H25B 109.3 . . ?
N9 C25 H25B 109.2 . . ?
H25A C25 H25B 107.9 . . ?
N9 C19 C18 107.9(5) . . ?
N9 C19 H19A 110.2 . . ?
C18 C19 H19A 110.1 . . ?
N9 C19 H19B 110.1 . . ?
C18 C19 H19B 110.1 . . ?
H19A C19 H19B 108.5 . . ?
N5 C8 H8A 109.4 . . ?
N5 C8 H8B 109.6 . . ?
H8A C8 H8B 109.5 . . ?
N5 C8 H8C 109.4 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N12 C26 C25 113.3(6) . . ?
N12 C26 H26A 108.9 . . ?
C25 C26 H26A 109.0 . . ?
N12 C26 H26B 108.8 . . ?
C25 C26 H26B 108.9 . . ?
H26A C26 H26B 107.7 . . ?
N11 C22 H22A 109.4 . . ?
N11 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N11 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C16 C15 N7 107.4(6) . . ?
C16 C15 H15 126.3 . . ?
N7 C15 H15 126.2 . . ?
N8 C17 H17A 109.4 . . ?
N8 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N8 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N12 C28 H28A 109.6 . . ?
N12 C28 H28B 109.4 . . ?
H28A C28 H28B 109.5 . . ?
N12 C28 H28C 109.4 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N12 C27 H27A 109.5 . . ?
N12 C27 H27B 109.4 . . ?
H27A C27 H27B 109.5 . . ?
N12 C27 H27C 109.6 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        29.62
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         6.089
_refine_diff_density_min         -1.372
_refine_diff_density_rms         0.220
