# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_SCFe-1
_database_code_depnum_ccdc_archive 'CCDC 2018740'
loop_
_audit_author_name
_audit_author_address
'Cheuk-fai Chow'
;Education University of Hong Kong
Hong Kong
;
_audit_update_record             
;
2020-07-24 deposited with the CCDC.	2022-08-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        FeIII(acacen)(Cl)
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H18 Cl Fe N2 O2'
_chemical_formula_weight         313.58

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'
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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   7.333(6)
_cell_length_b                   24.251(18)
_cell_length_c                   8.222(4)
_cell_angle_alpha                90
_cell_angle_beta                 101.073(16)
_cell_angle_gamma                90
_cell_volume                     1434.9(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    215
_cell_measurement_theta_min      2.66
_cell_measurement_theta_max      27.87

_exptl_crystal_description       block
_exptl_crystal_colour            dark_brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_F_000             652
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    1.233
_shelx_estimated_absorpt_T_min   0.638
_shelx_estimated_absorpt_T_max   0.709
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5507
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8VENTURE DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16428
_diffrn_reflns_av_unetI/netI     0.0190
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.660
_diffrn_reflns_theta_max         27.887
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3416
_reflns_number_gt                3171
_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       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_cell_refinement       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_data_reduction        'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+(0.0403P)²+0.6687P] 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         3416
_refine_ls_number_parameters     177
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0326
_refine_ls_wR_factor_ref         0.0852
_refine_ls_wR_factor_gt          0.0831
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.088
_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 0.41738(3) 0.37466(2) 0.19090(3) 0.03226(9) Uani 1 1 d . . . . .
Cl1 Cl 0.24181(7) 0.43918(2) 0.03988(7) 0.05048(14) Uani 1 1 d . . . . .
O1 O 0.3291(2) 0.30390(5) 0.10011(18) 0.0461(3) Uani 1 1 d . . . . .
N1 N 0.6422(2) 0.36457(7) 0.0778(2) 0.0451(4) Uani 1 1 d . . . . .
C1 C 0.2649(4) 0.22302(10) -0.0624(3) 0.0654(7) Uani 1 1 d . . . . .
H1A H 0.158791 0.235426 -0.141127 0.098 Uiso 1 1 calc R U . . .
H1B H 0.224422 0.206364 0.030445 0.098 Uiso 1 1 calc R U . . .
H1C H 0.332531 0.196439 -0.113959 0.098 Uiso 1 1 calc R U . . .
O2 O 0.3080(2) 0.35887(7) 0.38119(17) 0.0508(4) Uani 1 1 d . . . . .
N2 N 0.6175(2) 0.41982(7) 0.3471(2) 0.0440(4) Uani 1 1 d . . . . .
C2 C 0.3891(3) 0.27148(8) -0.0037(2) 0.0441(4) Uani 1 1 d . . . . .
C3 C 0.5524(3) 0.27907(9) -0.0585(3) 0.0535(5) Uani 1 1 d . . . . .
H3 H 0.584887 0.252275 -0.128653 0.064 Uiso 1 1 calc R U . . .
C4 C 0.6765(3) 0.32409(9) -0.0178(3) 0.0477(5) Uani 1 1 d . . . . .
C5 C 0.8532(4) 0.32320(15) -0.0881(4) 0.0851(9) Uani 1 1 d . . . . .
H5A H 0.852034 0.291640 -0.158823 0.128 Uiso 1 1 calc R U . . .
H5B H 0.958864 0.321187 0.000954 0.128 Uiso 1 1 calc R U . . .
H5C H 0.860435 0.356200 -0.151061 0.128 Uiso 1 1 calc R U . . .
C6 C 0.7402(15) 0.4180(3) 0.0827(13) 0.048(2) Uani 0.440(18) 1 d . . P A 1
H6A H 0.670443 0.443389 0.003112 0.058 Uiso 0.440(18) 1 calc R U P A 1
H6AB H 0.862352 0.412899 0.055986 0.058 Uiso 0.440(18) 1 calc R U P A 1
C6' C 0.8007(11) 0.4033(4) 0.1463(12) 0.0571(18) Uani 0.560(18) 1 d . . P A 2
H6'A H 0.906700 0.381688 0.199630 0.069 Uiso 0.560(18) 1 calc R U P A 2
H6'B H 0.836691 0.423156 0.054999 0.069 Uiso 0.560(18) 1 calc R U P A 2
C7 C 0.7574(5) 0.44046(14) 0.2574(4) 0.0864(10) Uani 1 1 d . . . . .
H7A H 0.879608 0.431224 0.320019 0.104 Uiso 1 1 calc R U . A 1
H7B H 0.748633 0.480352 0.251702 0.104 Uiso 1 1 calc R U . A 1
C9 C 0.6241(3) 0.43149(8) 0.5041(2) 0.0436(4) Uani 1 1 d . . . . .
C8 C 0.7783(4) 0.46732(10) 0.5992(3) 0.0656(7) Uani 1 1 d . . . . .
H8A H 0.894650 0.448151 0.610744 0.098 Uiso 1 1 calc R U . . .
H8B H 0.752853 0.475295 0.707043 0.098 Uiso 1 1 calc R U . . .
H8C H 0.784964 0.501161 0.540081 0.098 Uiso 1 1 calc R U . . .
C10 C 0.4908(3) 0.41121(9) 0.5934(3) 0.0498(5) Uani 1 1 d . . . . .
H10 H 0.504511 0.421796 0.703839 0.060 Uiso 1 1 calc R U . . .
C11 C 0.3441(3) 0.37753(8) 0.5322(2) 0.0432(4) Uani 1 1 d . . . . .
C12 C 0.2105(4) 0.35835(12) 0.6386(3) 0.0635(6) Uani 1 1 d . . . . .
H12A H 0.086374 0.368923 0.587960 0.095 Uiso 1 1 calc R U . . .
H12B H 0.242760 0.374955 0.746285 0.095 Uiso 1 1 calc R U . . .
H12C H 0.217160 0.318947 0.649373 0.095 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 O2 1.9287(16) . ?
Fe1 O1 1.9326(17) . ?
Fe1 N1 2.057(2) . ?
Fe1 N2 2.0685(18) . ?
Fe1 Cl1 2.2435(11) . ?
O1 C2 1.298(2) . ?
N1 C4 1.312(3) . ?
N1 C6 1.478(6) . ?
N1 C6' 1.516(6) . ?
C1 C2 1.508(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
O2 C11 1.300(2) . ?
N2 C9 1.313(3) . ?
N2 C7 1.462(3) . ?
C2 C3 1.370(3) . ?
C3 C4 1.420(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.517(3) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.519(9) . ?
C6 H6A 0.9700 . ?
C6 H6AB 0.9700 . ?
C6' C7 1.363(7) . ?
C6' H6'A 0.9700 . ?
C6' H6'B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C9 C10 1.419(3) . ?
C9 C8 1.519(3) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C10 C11 1.368(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.507(3) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 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
O2 Fe1 O1 88.65(7) . . ?
O2 Fe1 N1 146.86(8) . . ?
O1 Fe1 N1 87.58(7) . . ?
O2 Fe1 N2 87.57(8) . . ?
O1 Fe1 N2 148.76(7) . . ?
N1 Fe1 N2 78.98(9) . . ?
O2 Fe1 Cl1 107.67(7) . . ?
O1 Fe1 Cl1 106.94(7) . . ?
N1 Fe1 Cl1 104.92(7) . . ?
N2 Fe1 Cl1 103.75(7) . . ?
C2 O1 Fe1 131.38(14) . . ?
C4 N1 C6 121.6(3) . . ?
C4 N1 C6' 117.7(3) . . ?
C4 N1 Fe1 128.51(15) . . ?
C6 N1 Fe1 108.1(3) . . ?
C6' N1 Fe1 112.5(2) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C11 O2 Fe1 131.72(14) . . ?
C9 N2 C7 121.68(18) . . ?
C9 N2 Fe1 127.74(14) . . ?
C7 N2 Fe1 110.55(15) . . ?
O1 C2 C3 124.25(18) . . ?
O1 C2 C1 115.0(2) . . ?
C3 C2 C1 120.8(2) . . ?
C2 C3 C4 125.97(19) . . ?
C2 C3 H3 117.0 . . ?
C4 C3 H3 117.0 . . ?
N1 C4 C3 121.9(2) . . ?
N1 C4 C5 121.0(2) . . ?
C3 C4 C5 117.1(2) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C6 C7 107.0(5) . . ?
N1 C6 H6A 110.3 . . ?
C7 C6 H6A 110.3 . . ?
N1 C6 H6AB 110.3 . . ?
C7 C6 H6AB 110.3 . . ?
H6A C6 H6AB 108.6 . . ?
C7 C6' N1 113.5(4) . . ?
C7 C6' H6'A 108.9 . . ?
N1 C6' H6'A 108.9 . . ?
C7 C6' H6'B 108.9 . . ?
N1 C6' H6'B 108.9 . . ?
H6'A C6' H6'B 107.7 . . ?
C6' C7 N2 112.8(3) . . ?
N2 C7 C6 114.5(3) . . ?
N2 C7 H7A 108.6 . . ?
C6 C7 H7A 108.6 . . ?
N2 C7 H7B 108.6 . . ?
C6 C7 H7B 108.6 . . ?
H7A C7 H7B 107.6 . . ?
N2 C9 C10 122.37(18) . . ?
N2 C9 C8 120.9(2) . . ?
C10 C9 C8 116.8(2) . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C11 C10 C9 126.00(19) . . ?
C11 C10 H10 117.0 . . ?
C9 C10 H10 117.0 . . ?
O2 C11 C10 124.13(19) . . ?
O2 C11 C12 114.29(19) . . ?
C10 C11 C12 121.6(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 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
Fe1 O1 C2 C3 8.4(3) . . . . ?
Fe1 O1 C2 C1 -171.79(15) . . . . ?
O1 C2 C3 C4 -3.1(4) . . . . ?
C1 C2 C3 C4 177.2(2) . . . . ?
C6 N1 C4 C3 -162.6(7) . . . . ?
C6' N1 C4 C3 166.0(5) . . . . ?
Fe1 N1 C4 C3 0.3(3) . . . . ?
C6 N1 C4 C5 18.3(7) . . . . ?
C6' N1 C4 C5 -13.2(6) . . . . ?
Fe1 N1 C4 C5 -178.9(2) . . . . ?
C2 C3 C4 N1 -1.2(4) . . . . ?
C2 C3 C4 C5 178.0(2) . . . . ?
C4 N1 C6 C7 -148.1(4) . . . . ?
Fe1 N1 C6 C7 45.9(8) . . . . ?
C4 N1 C6' C7 -173.7(6) . . . . ?
Fe1 N1 C6' C7 -5.7(10) . . . . ?
N1 C6' C7 N2 28.7(10) . . . . ?
C9 N2 C7 C6' 143.2(6) . . . . ?
Fe1 N2 C7 C6' -38.7(6) . . . . ?
C9 N2 C7 C6 173.7(6) . . . . ?
Fe1 N2 C7 C6 -8.2(6) . . . . ?
N1 C6 C7 N2 -24.4(9) . . . . ?
C7 N2 C9 C10 -179.2(3) . . . . ?
Fe1 N2 C9 C10 3.1(3) . . . . ?
C7 N2 C9 C8 0.2(3) . . . . ?
Fe1 N2 C9 C8 -177.57(16) . . . . ?
N2 C9 C10 C11 0.8(3) . . . . ?
C8 C9 C10 C11 -178.6(2) . . . . ?
Fe1 O2 C11 C10 -6.8(3) . . . . ?
Fe1 O2 C11 C12 173.98(17) . . . . ?
C9 C10 C11 O2 0.7(4) . . . . ?
C9 C10 C11 C12 179.9(2) . . . . ?

_refine_diff_density_max         0.316
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.076



####################################################################### 
# 
# 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_SCFe-2B
_database_code_depnum_ccdc_archive 'CCDC 2018741'
loop_
_audit_author_name
_audit_author_address
'Cheuk-fai Chow'
;Education University of Hong Kong
Hong Kong
;
_audit_update_record             
;
2020-07-24 deposited with the CCDC.	2022-08-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        FeIII(acacen)(Br)
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H18 Br Fe N2 O2'
_chemical_formula_weight         358.04

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'
Br Br -0.2901 2.4595 '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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   7.3529(16)
_cell_length_b                   24.649(5)
_cell_length_c                   8.2656(14)
_cell_angle_alpha                90
_cell_angle_beta                 101.458(5)
_cell_angle_gamma                90
_cell_volume                     1468.2(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    196
_cell_measurement_theta_min      2.64
_cell_measurement_theta_max      27.70

_exptl_crystal_description       block
_exptl_crystal_colour            dark_brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_F_000             724
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    3.744
_shelx_estimated_absorpt_T_min   0.316
_shelx_estimated_absorpt_T_max   0.400
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5071
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS-2016/2 (Sheldrick, 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8VENTURE DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25004
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         3.275
_diffrn_reflns_theta_max         27.926
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3508
_reflns_number_gt                2900
_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       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_cell_refinement       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_data_reduction        'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+(0.0407P)²+0.9209P] 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         3508
_refine_ls_number_parameters     177
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0360
_refine_ls_wR_factor_ref         0.0907
_refine_ls_wR_factor_gt          0.0856
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_restrained_S_all      1.101
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Br1 Br 0.23515(5) 0.55830(2) 0.03126(4) 0.05493(12) Uani 1 1 d . . . . .
O1 O 0.3078(3) 0.64370(9) 0.3747(2) 0.0570(6) Uani 1 1 d . . . . .
Fe1 Fe 0.41625(5) 0.62787(2) 0.18722(4) 0.03707(11) Uani 1 1 d . . . . .
N1 N 0.6167(4) 0.58446(10) 0.3443(3) 0.0501(6) Uani 1 1 d . . . . .
C1 C 0.2068(6) 0.64298(18) 0.6279(5) 0.0769(11) Uani 1 1 d . . . . .
H1A H 0.209628 0.681850 0.635431 0.115 Uiso 1 1 calc R U . . .
H1B H 0.241579 0.627664 0.736391 0.115 Uiso 1 1 calc R U . . .
H1C H 0.083699 0.631312 0.578466 0.115 Uiso 1 1 calc R U . . .
N2 N 0.6376(4) 0.63851(10) 0.0750(3) 0.0524(6) Uani 1 1 d . . . . .
O2 O 0.3229(3) 0.69620(8) 0.0934(3) 0.0516(5) Uani 1 1 d . . . . .
C2 C 0.3412(5) 0.62429(13) 0.5229(4) 0.0524(7) Uani 1 1 d . . . . .
C3 C 0.4843(5) 0.59076(14) 0.5845(4) 0.0616(9) Uani 1 1 d . . . . .
H3 H 0.494665 0.579402 0.693207 0.074 Uiso 1 1 calc R U . . .
C4 C 0.6194(5) 0.57147(12) 0.4979(4) 0.0544(8) Uani 1 1 d . . . . .
C5 C 0.7712(6) 0.53520(17) 0.5941(6) 0.0845(13) Uani 1 1 d . . . . .
H5A H 0.760513 0.499486 0.546790 0.127 Uiso 1 1 calc R U . . .
H5B H 0.758207 0.533201 0.707189 0.127 Uiso 1 1 calc R U . . .
H5C H 0.890527 0.550081 0.588694 0.127 Uiso 1 1 calc R U . . .
C6 C 0.7590(7) 0.56510(19) 0.2573(6) 0.0869(14) Uani 1 1 d . . . . .
H6A H 0.755738 0.525763 0.254294 0.104 Uiso 1 1 calc R U . A 1
H6AB H 0.879907 0.575899 0.318997 0.104 Uiso 1 1 calc R U . A 1
C7 C 0.736(2) 0.5867(5) 0.079(2) 0.054(3) Uani 0.42(3) 1 d . . P B 1
H7A H 0.856528 0.591952 0.049559 0.065 Uiso 0.42(3) 1 calc R U P B 1
H7AB H 0.665337 0.561284 0.001059 0.065 Uiso 0.42(3) 1 calc R U P B 1
C7' C 0.7993(17) 0.6009(5) 0.1468(19) 0.068(3) Uani 0.58(3) 1 d . . P B 2
H7'1 H 0.836555 0.581211 0.057224 0.082 Uiso 0.58(3) 1 calc R U P B 2
H7'2 H 0.903870 0.622876 0.199615 0.082 Uiso 0.58(3) 1 calc R U P B 2
C8 C 0.8432(6) 0.6791(2) -0.0935(6) 0.0966(15) Uani 1 1 d . . . . .
H8A H 0.850016 0.646719 -0.156766 0.145 Uiso 1 1 calc R U . . .
H8B H 0.949499 0.680997 -0.005023 0.145 Uiso 1 1 calc R U . . .
H8C H 0.840893 0.710239 -0.163505 0.145 Uiso 1 1 calc R U . . .
C9 C 0.6671(5) 0.67782(14) -0.0226(4) 0.0550(8) Uani 1 1 d . . . . .
C10 C 0.5427(5) 0.72104(14) -0.0639(4) 0.0605(9) Uani 1 1 d . . . . .
H10 H 0.573482 0.747316 -0.134633 0.073 Uiso 1 1 calc R U . . .
C11 C 0.3811(5) 0.72809(11) -0.0100(4) 0.0504(7) Uani 1 1 d . . . . .
C12 C 0.2551(6) 0.77541(14) -0.0686(5) 0.0761(12) Uani 1 1 d . . . . .
H12A H 0.323373 0.802751 -0.114078 0.114 Uiso 1 1 calc R U . . .
H12B H 0.208942 0.790301 0.022672 0.114 Uiso 1 1 calc R U . . .
H12C H 0.152939 0.763311 -0.151875 0.114 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
Br1 Fe1 2.3862(6) . ?
O1 C2 1.292(4) . ?
O1 Fe1 1.918(2) . ?
Fe1 O2 1.9229(19) . ?
Fe1 N2 2.044(3) . ?
Fe1 N1 2.060(2) . ?
N1 C4 1.306(4) . ?
N1 C6 1.463(5) . ?
C1 C2 1.511(5) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
N2 C9 1.306(4) . ?
N2 C7 1.466(10) . ?
N2 C7' 1.531(10) . ?
O2 C11 1.294(4) . ?
C2 C3 1.355(5) . ?
C3 C4 1.417(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.525(5) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7' 1.345(10) . ?
C6 C7 1.548(15) . ?
C6 H6A 0.9700 . ?
C6 H6AB 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7AB 0.9700 . ?
C7' H7'1 0.9700 . ?
C7' H7'2 0.9700 . ?
C8 C9 1.524(5) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.401(5) . ?
C10 C11 1.361(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.509(5) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 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
C2 O1 Fe1 131.2(2) . . ?
O1 Fe1 O2 88.61(9) . . ?
O1 Fe1 N2 146.80(11) . . ?
O2 Fe1 N2 87.54(10) . . ?
O1 Fe1 N1 87.51(10) . . ?
O2 Fe1 N1 149.61(10) . . ?
N2 Fe1 N1 79.53(11) . . ?
O1 Fe1 Br1 107.80(8) . . ?
O2 Fe1 Br1 107.17(7) . . ?
N2 Fe1 Br1 104.84(8) . . ?
N1 Fe1 Br1 102.70(7) . . ?
C4 N1 C6 121.6(3) . . ?
C4 N1 Fe1 127.6(2) . . ?
C6 N1 Fe1 110.6(2) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C9 N2 C7 121.1(5) . . ?
C9 N2 C7' 118.5(5) . . ?
C9 N2 Fe1 128.3(2) . . ?
C7 N2 Fe1 108.3(5) . . ?
C7' N2 Fe1 111.9(4) . . ?
C11 O2 Fe1 131.3(2) . . ?
O1 C2 C3 124.7(3) . . ?
O1 C2 C1 114.1(3) . . ?
C3 C2 C1 121.2(3) . . ?
C2 C3 C4 125.8(3) . . ?
C2 C3 H3 117.1 . . ?
C4 C3 H3 117.1 . . ?
N1 C4 C3 122.1(3) . . ?
N1 C4 C5 121.2(4) . . ?
C3 C4 C5 116.6(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7' C6 N1 113.3(5) . . ?
N1 C6 C7 113.9(4) . . ?
N1 C6 H6A 108.8 . . ?
C7 C6 H6A 108.8 . . ?
N1 C6 H6AB 108.8 . . ?
C7 C6 H6AB 108.8 . . ?
H6A C6 H6AB 107.7 . . ?
N2 C7 C6 106.1(8) . . ?
N2 C7 H7A 110.5 . . ?
C6 C7 H7A 110.5 . . ?
N2 C7 H7AB 110.5 . . ?
C6 C7 H7AB 110.5 . . ?
H7A C7 H7AB 108.7 . . ?
C6 C7' N2 113.7(7) . . ?
C6 C7' H7'1 108.8 . . ?
N2 C7' H7'1 108.8 . . ?
C6 C7' H7'2 108.8 . . ?
N2 C7' H7'2 108.8 . . ?
H7'1 C7' H7'2 107.7 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 C10 122.3(3) . . ?
N2 C9 C8 120.7(3) . . ?
C10 C9 C8 117.0(3) . . ?
C11 C10 C9 126.0(3) . . ?
C11 C10 H10 117.0 . . ?
C9 C10 H10 117.0 . . ?
O2 C11 C10 124.3(3) . . ?
O2 C11 C12 114.8(3) . . ?
C10 C11 C12 120.9(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 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
Fe1 O1 C2 C3 8.3(5) . . . . ?
Fe1 O1 C2 C1 -172.7(2) . . . . ?
O1 C2 C3 C4 -0.1(6) . . . . ?
C1 C2 C3 C4 -179.0(3) . . . . ?
C6 N1 C4 C3 178.8(4) . . . . ?
Fe1 N1 C4 C3 -5.8(5) . . . . ?
C6 N1 C4 C5 -0.2(5) . . . . ?
Fe1 N1 C4 C5 175.2(3) . . . . ?
C2 C3 C4 N1 -0.7(5) . . . . ?
C2 C3 C4 C5 178.4(4) . . . . ?
C4 N1 C6 C7' -146.4(9) . . . . ?
Fe1 N1 C6 C7' 37.6(10) . . . . ?
C4 N1 C6 C7 -177.7(9) . . . . ?
Fe1 N1 C6 C7 6.2(9) . . . . ?
C9 N2 C7 C6 148.5(6) . . . . ?
Fe1 N2 C7 C6 -47.2(13) . . . . ?
N1 C6 C7 N2 26.5(14) . . . . ?
N1 C6 C7' N2 -28.1(15) . . . . ?
C9 N2 C7' C6 174.2(9) . . . . ?
Fe1 N2 C7' C6 5.9(15) . . . . ?
C7 N2 C9 C10 161.8(11) . . . . ?
C7' N2 C9 C10 -165.3(8) . . . . ?
Fe1 N2 C9 C10 0.8(5) . . . . ?
C7 N2 C9 C8 -19.7(11) . . . . ?
C7' N2 C9 C8 13.2(9) . . . . ?
Fe1 N2 C9 C8 179.3(3) . . . . ?
N2 C9 C10 C11 0.4(6) . . . . ?
C8 C9 C10 C11 -178.2(4) . . . . ?
Fe1 O2 C11 C10 -7.0(5) . . . . ?
Fe1 O2 C11 C12 173.2(2) . . . . ?
C9 C10 C11 O2 2.6(6) . . . . ?
C9 C10 C11 C12 -177.7(3) . . . . ?

_refine_diff_density_max         0.454
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.084



####################################################################### 
# 
# 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_SCFe-3
_database_code_depnum_ccdc_archive 'CCDC 2018742'
loop_
_audit_author_name
_audit_author_address
'Cheuk-fai Chow'
;Education University of Hong Kong 
Hong Kong
;
_audit_update_record             
;
2020-07-24 deposited with the CCDC.	2022-08-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        '[FeIII(acacen)]2--(\mO)'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H38 Cl2 Fe2 N4 O5'
_chemical_formula_weight         657.19

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'
Fe Fe 0.3463 0.8444 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   11.898(3)
_cell_length_b                   15.695(4)
_cell_length_c                   18.524(5)
_cell_angle_alpha                74.294(8)
_cell_angle_beta                 76.163(8)
_cell_angle_gamma                67.892(7)
_cell_volume                     3048.6(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    277
_cell_measurement_theta_min      2.71
_cell_measurement_theta_max      27.88

_exptl_crystal_description       block
_exptl_crystal_colour            dark_brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_F_000             1368
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    1.166
_shelx_estimated_absorpt_T_min   0.653
_shelx_estimated_absorpt_T_max   0.721
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5114
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS-2016/2 (Sheldrick, 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8VENTURE DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            82000
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.462
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             11029
_reflns_number_gt                9751
_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       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_cell_refinement       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_data_reduction        'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+(0.0515P)²+4.4747P] 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         11029
_refine_ls_number_parameters     701
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0443
_refine_ls_wR_factor_ref         0.1201
_refine_ls_wR_factor_gt          0.1153
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.31125(4) 0.41720(3) 0.94948(2) 0.03523(11) Uani 1 1 d . . . . .
O1 O 0.3506(2) 0.52519(16) 0.88213(13) 0.0484(5) Uani 1 1 d . . . . .
N1 N 0.3027(3) 0.47556(19) 1.03910(15) 0.0454(6) Uani 1 1 d . . . . .
C1 C 0.4184(4) 0.6551(3) 0.8295(2) 0.0711(12) Uani 1 1 d . . . . .
H1A H 0.488670 0.618390 0.799896 0.107 Uiso 1 1 calc R U . . .
H1B H 0.440415 0.699069 0.845779 0.107 Uiso 1 1 calc R U . . .
H1C H 0.353877 0.688560 0.799296 0.107 Uiso 1 1 calc R U . . .
Cl1 Cl 0.8157(3) -0.02016(17) 1.1677(2) 0.2077(14) Uani 1 1 d . . . . .
Fe2 Fe 0.52489(4) 0.19306(3) 0.97798(2) 0.03476(11) Uani 1 1 d . . . . .
O2 O 0.2330(2) 0.41119(19) 0.86992(13) 0.0543(6) Uani 1 1 d . . . . .
N2 N 0.1660(2) 0.38404(19) 1.02740(15) 0.0423(6) Uani 1 1 d . . . . .
C2 C 0.3748(3) 0.5912(2) 0.8980(2) 0.0469(8) Uani 1 1 d . . . . .
Cl2 Cl 0.8751(2) 0.13546(16) 1.17396(12) 0.1382(7) Uani 1 1 d . . . . .
Fe3 Fe 0.68609(4) 0.31068(3) 0.52298(2) 0.03491(11) Uani 1 1 d . . . . .
N3 N 0.5811(3) 0.15045(19) 0.87454(15) 0.0450(6) Uani 1 1 d . . . . .
O3 O 0.6982(2) 0.17038(18) 0.97847(13) 0.0514(6) Uani 1 1 d . . . . .
C3 C 0.3641(3) 0.6057(2) 0.9684(2) 0.0522(8) Uani 1 1 d . . . . .
H3 H 0.381690 0.657304 0.971625 0.063 Uiso 1 1 calc R U . . .
Cl3 Cl 0.8238(3) 0.4780(2) 0.68055(13) 0.1741(10) Uani 1 1 d . . . . .
N4 N 0.3943(3) 0.13360(19) 0.98243(16) 0.0454(6) Uani 1 1 d . . . . .
O4 O 0.5089(2) 0.15269(19) 1.08892(13) 0.0560(6) Uani 1 1 d . . . . .
C4 C 0.3285(3) 0.5497(2) 1.0376(2) 0.0471(8) Uani 1 1 d . . . . .
Cl4 Cl 0.98903(19) 0.28130(18) 0.69931(13) 0.1461(8) Uani 1 1 d . . . . .
Fe4 Fe 0.68068(4) 0.08486(3) 0.54894(2) 0.03561(11) Uani 1 1 d . . . . .
O8 O 0.7682(2) -0.01846(15) 0.62312(12) 0.0456(5) Uani 1 1 d . . . . .
N8 N 0.5695(2) 0.11047(18) 0.46710(15) 0.0437(6) Uani 1 1 d . . . . .
C8 C -0.0215(4) 0.3429(4) 1.0756(3) 0.0799(13) Uani 1 1 d . . . . .
H8A H -0.076413 0.327297 1.055070 0.120 Uiso 1 1 calc R U . . .
H8B H -0.066014 0.397844 1.096956 0.120 Uiso 1 1 calc R U . . .
H8C H 0.013967 0.291447 1.114437 0.120 Uiso 1 1 calc R U . . .
C7 C 0.1609(4) 0.3941(3) 1.1044(2) 0.0610(10) Uani 1 1 d . . . . .
H7A H 0.157042 0.336855 1.140056 0.073 Uiso 1 1 calc R U . . .
H7AB H 0.087643 0.445158 1.117607 0.073 Uiso 1 1 calc R U . . .
N7 N 0.8063(2) 0.01743(19) 0.46599(15) 0.0454(6) Uani 1 1 d . . . . .
O7 O 0.6335(2) 0.35148(17) 0.62028(13) 0.0504(6) Uani 1 1 d . . . . .
C6 C 0.2717(4) 0.4135(3) 1.1092(2) 0.0660(11) Uani 1 1 d . . . . .
H6A H 0.255634 0.443038 1.152051 0.079 Uiso 1 1 calc R U . . .
H6AB H 0.339905 0.355229 1.116549 0.079 Uiso 1 1 calc R U . . .
N6 N 0.5039(3) 0.36979(18) 0.50727(17) 0.0468(7) Uani 1 1 d . . . . .
O6 O 0.8394(2) 0.33441(17) 0.51610(13) 0.0491(6) Uani 1 1 d . . . . .
C5 C 0.3234(4) 0.5802(3) 1.1094(2) 0.0663(11) Uani 1 1 d . . . . .
H5A H 0.351008 0.633384 1.096659 0.099 Uiso 1 1 calc R U . . .
H5B H 0.375556 0.529538 1.141558 0.099 Uiso 1 1 calc R U . . .
H5C H 0.240546 0.597133 1.135493 0.099 Uiso 1 1 calc R U . . .
N5 N 0.7056(3) 0.35331(19) 0.40560(15) 0.0477(7) Uani 1 1 d . . . . .
O5 O 0.4451(2) 0.31561(15) 0.95655(13) 0.0443(5) Uani 1 1 d . . . . .
C9 C 0.0794(3) 0.3619(2) 1.0131(2) 0.0484(8) Uani 1 1 d . . . . .
O9 O 0.5309(2) 0.09962(19) 0.62344(13) 0.0540(6) Uani 1 1 d . . . . .
C10 C 0.0740(3) 0.3559(3) 0.9396(2) 0.0593(10) Uani 1 1 d . . . . .
H10 H 0.014483 0.333316 0.935332 0.071 Uiso 1 1 calc R U . . .
O10 O 0.7178(2) 0.18774(14) 0.53789(13) 0.0450(5) Uani 1 1 d . . . . .
C11 C 0.1460(3) 0.3794(3) 0.8747(2) 0.0514(8) Uani 1 1 d . . . . .
C12 C 0.1253(5) 0.3725(4) 0.7998(3) 0.0865(15) Uani 1 1 d . . . . .
H12A H 0.105499 0.433515 0.767316 0.130 Uiso 1 1 calc R U . . .
H12B H 0.058639 0.348887 0.807998 0.130 Uiso 1 1 calc R U . . .
H12C H 0.198430 0.330599 0.776370 0.130 Uiso 1 1 calc R U . . .
C13 C 0.7088(5) 0.1213(4) 0.7520(2) 0.0821(14) Uani 1 1 d . . . . .
H13A H 0.650170 0.169882 0.722644 0.123 Uiso 1 1 calc R U . . .
H13B H 0.700228 0.061817 0.755635 0.123 Uiso 1 1 calc R U . . .
H13C H 0.790319 0.119765 0.727890 0.123 Uiso 1 1 calc R U . . .
C14 C 0.6864(4) 0.1409(2) 0.83097(19) 0.0511(8) Uani 1 1 d . . . . .
C15 C 0.7863(3) 0.1493(3) 0.8544(2) 0.0594(10) Uani 1 1 d . . . . .
H15 H 0.857286 0.145218 0.819065 0.071 Uiso 1 1 calc R U . . .
C16 C 0.7884(3) 0.1626(3) 0.9232(2) 0.0569(9) Uani 1 1 d . . . . .
C17 C 0.9016(4) 0.1695(4) 0.9412(3) 0.0965(17) Uani 1 1 d . . . . .
H17A H 0.957804 0.177210 0.895169 0.145 Uiso 1 1 calc R U . . .
H17B H 0.940187 0.113239 0.975287 0.145 Uiso 1 1 calc R U . . .
H17C H 0.878642 0.222525 0.964574 0.145 Uiso 1 1 calc R U . . .
C19 C 0.3913(4) 0.1175(4) 0.9094(3) 0.0812(14) Uani 1 1 d . . . . .
H19A H 0.407756 0.051050 0.913874 0.097 Uiso 1 1 calc R U . . .
H19B H 0.309278 0.150768 0.896634 0.097 Uiso 1 1 calc R U . . .
C18 C 0.4774(4) 0.1469(4) 0.8490(2) 0.0833(15) Uani 1 1 d . . . . .
H18A H 0.435607 0.208690 0.821269 0.100 Uiso 1 1 calc R U . . .
H18B H 0.507394 0.103977 0.814172 0.100 Uiso 1 1 calc R U . . .
C20 C 0.2111(4) 0.0874(3) 1.0349(3) 0.0777(13) Uani 1 1 d . . . . .
H20A H 0.158967 0.136542 1.001822 0.117 Uiso 1 1 calc R U . . .
H20B H 0.164410 0.075953 1.084308 0.117 Uiso 1 1 calc R U . . .
H20C H 0.243852 0.031143 1.014717 0.117 Uiso 1 1 calc R U . . .
C23 C 0.4171(4) 0.1352(3) 1.1351(2) 0.0579(9) Uani 1 1 d . . . . .
C22 C 0.3241(4) 0.1214(3) 1.1147(2) 0.0649(10) Uani 1 1 d . . . . .
H22 H 0.259509 0.114418 1.152957 0.078 Uiso 1 1 calc R U . . .
C21 C 0.3154(3) 0.1166(2) 1.0410(2) 0.0515(8) Uani 1 1 d . . . . .
C24 C 0.4214(5) 0.1275(4) 1.2176(2) 0.0926(17) Uani 1 1 d . . . . .
H24A H 0.501219 0.087134 1.229359 0.139 Uiso 1 1 calc R U . . .
H24B H 0.360387 0.101694 1.249069 0.139 Uiso 1 1 calc R U . . .
H24C H 0.405374 0.188628 1.226721 0.139 Uiso 1 1 calc R U . . .
C25 C 1.0335(4) 0.3524(4) 0.4779(3) 0.0828(14) Uani 1 1 d . . . . .
H25A H 1.090066 0.360886 0.432198 0.124 Uiso 1 1 calc R U . . .
H25B H 1.070602 0.294152 0.510587 0.124 Uiso 1 1 calc R U . . .
H25C H 1.013030 0.403286 0.503338 0.124 Uiso 1 1 calc R U . . .
C26 C 0.9188(3) 0.3506(2) 0.4585(2) 0.0510(8) Uani 1 1 d . . . . .
C27 C 0.9049(4) 0.3659(3) 0.3848(2) 0.0562(9) Uani 1 1 d . . . . .
H27 H 0.969049 0.377062 0.348042 0.067 Uiso 1 1 calc R U . . .
C28 C 0.8010(4) 0.3664(2) 0.35866(19) 0.0526(9) Uani 1 1 d . . . . .
C29 C 0.8087(5) 0.3811(3) 0.2739(2) 0.0808(14) Uani 1 1 d . . . . .
H29A H 0.884580 0.391087 0.248969 0.121 Uiso 1 1 calc R U . . .
H29B H 0.741142 0.434872 0.257196 0.121 Uiso 1 1 calc R U . . .
H29C H 0.805243 0.326543 0.261629 0.121 Uiso 1 1 calc R U . . .
C30 C 0.6020(4) 0.3504(3) 0.3785(2) 0.0686(11) Uani 1 1 d . . . . .
H30A H 0.614464 0.286139 0.377019 0.082 Uiso 1 1 calc R U . . .
H30B H 0.597167 0.387344 0.327394 0.082 Uiso 1 1 calc R U . . .
C31 C 0.4852(4) 0.3877(3) 0.4287(2) 0.0643(11) Uani 1 1 d . . . . .
H31A H 0.449965 0.454837 0.410638 0.077 Uiso 1 1 calc R U . . .
H31B H 0.427483 0.358689 0.426462 0.077 Uiso 1 1 calc R U . . .
C32 C 0.2801(4) 0.4194(3) 0.5433(3) 0.0842(15) Uani 1 1 d . . . . .
H32A H 0.263971 0.477341 0.506659 0.126 Uiso 1 1 calc R U . . .
H32B H 0.222694 0.428237 0.589127 0.126 Uiso 1 1 calc R U . . .
H32C H 0.271722 0.372047 0.523345 0.126 Uiso 1 1 calc R U . . .
C33 C 0.4096(3) 0.3887(2) 0.5604(3) 0.0569(10) Uani 1 1 d . . . . .
C34 C 0.4210(4) 0.3846(3) 0.6362(3) 0.0639(10) Uani 1 1 d . . . . .
H34 H 0.349843 0.392215 0.671763 0.077 Uiso 1 1 calc R U . . .
C35 C 0.5261(4) 0.3704(2) 0.6611(2) 0.0520(9) Uani 1 1 d . . . . .
C36 C 0.5215(4) 0.3830(3) 0.7398(2) 0.0739(12) Uani 1 1 d . . . . .
H36A H 0.542277 0.437628 0.736282 0.111 Uiso 1 1 calc R U . . .
H36B H 0.579002 0.328709 0.765695 0.111 Uiso 1 1 calc R U . . .
H36C H 0.440189 0.390752 0.767557 0.111 Uiso 1 1 calc R U . . .
C37 C 0.9209(4) -0.1411(3) 0.6861(2) 0.0643(10) Uani 1 1 d . . . . .
H37A H 1.003710 -0.181471 0.674486 0.096 Uiso 1 1 calc R U . . .
H37B H 0.870264 -0.178529 0.713362 0.096 Uiso 1 1 calc R U . . .
H37C H 0.919091 -0.100049 0.716799 0.096 Uiso 1 1 calc R U . . .
C38 C 0.8732(3) -0.0839(2) 0.61388(19) 0.0424(7) Uani 1 1 d . . . . .
C39 C 0.9393(3) -0.1029(2) 0.5459(2) 0.0481(8) Uani 1 1 d . . . . .
H39 H 1.013352 -0.152462 0.547006 0.058 Uiso 1 1 calc R U . . .
C40 C 0.9060(3) -0.0541(2) 0.47310(19) 0.0433(7) Uani 1 1 d . . . . .
C41 C 0.9931(3) -0.0908(3) 0.4061(2) 0.0597(10) Uani 1 1 d . . . . .
H41A H 0.953765 -0.116389 0.381847 0.090 Uiso 1 1 calc R U . . .
H41B H 1.065342 -0.138989 0.423137 0.090 Uiso 1 1 calc R U . . .
H41C H 1.015605 -0.040477 0.370697 0.090 Uiso 1 1 calc R U . . .
C42 C 0.7722(4) 0.0700(3) 0.3920(2) 0.0622(10) Uani 1 1 d . . . . .
H42A H 0.822182 0.035229 0.352903 0.075 Uiso 1 1 calc R U . . .
H42B H 0.785422 0.129949 0.380415 0.075 Uiso 1 1 calc R U . . .
C43 C 0.6381(4) 0.0855(3) 0.3944(2) 0.0557(9) Uani 1 1 d . . . . .
H43A H 0.606451 0.135574 0.352809 0.067 Uiso 1 1 calc R U . . .
H43B H 0.628811 0.028755 0.389114 0.067 Uiso 1 1 calc R U . . .
C44 C 0.3819(4) 0.1573(4) 0.4121(3) 0.0796(13) Uani 1 1 d . . . . .
H44A H 0.398057 0.206929 0.372217 0.119 Uiso 1 1 calc R U . . .
H44B H 0.295383 0.174336 0.430391 0.119 Uiso 1 1 calc R U . . .
H44C H 0.409024 0.100712 0.392802 0.119 Uiso 1 1 calc R U . . .
C45 C 0.4501(3) 0.1415(2) 0.4763(2) 0.0500(8) Uani 1 1 d . . . . .
C46 C 0.3778(3) 0.1618(3) 0.5460(2) 0.0566(9) Uani 1 1 d . . . . .
H46 H 0.293984 0.192353 0.546008 0.068 Uiso 1 1 calc R U . . .
C47 C 0.4192(3) 0.1408(2) 0.6130(2) 0.0503(8) Uani 1 1 d . . . . .
C48 C 0.3293(4) 0.1651(4) 0.6830(3) 0.0817(14) Uani 1 1 d . . . . .
H48A H 0.344340 0.212325 0.699389 0.123 Uiso 1 1 calc R U . . .
H48B H 0.339127 0.109975 0.722595 0.123 Uiso 1 1 calc R U . . .
H48C H 0.247134 0.188473 0.671606 0.123 Uiso 1 1 calc R U . . .
C49 C 0.7778(7) 0.0946(5) 1.1495(4) 0.129(3) Uani 1 1 d . . . . .
H49A H 0.695965 0.120564 1.176424 0.155 Uiso 1 1 calc R U . . .
H49B H 0.774434 0.117567 1.095659 0.155 Uiso 1 1 calc R U . . .
C51 C 0.8490(6) 0.3548(6) 0.6897(4) 0.132(3) Uani 1 1 d . . . . .
H51A H 0.793039 0.336371 0.733312 0.158 Uiso 1 1 calc R U . . .
H51B H 0.826904 0.347302 0.645222 0.158 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 O5 1.781(2) . ?
Fe1 O1 1.955(2) . ?
Fe1 O2 1.961(2) . ?
Fe1 N1 2.068(3) . ?
Fe1 N2 2.102(3) . ?
O1 C2 1.294(4) . ?
N1 C4 1.303(4) . ?
N1 C6 1.458(5) . ?
C1 C2 1.507(5) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
Cl1 C49 1.641(7) . ?
Fe2 O5 1.775(2) . ?
Fe2 O3 1.958(2) . ?
Fe2 O4 1.965(2) . ?
Fe2 N4 2.068(3) . ?
Fe2 N3 2.076(3) . ?
O2 C11 1.284(4) . ?
N2 C9 1.304(4) . ?
N2 C7 1.461(4) . ?
C2 C3 1.351(5) . ?
Cl2 C49 1.710(6) . ?
Fe3 O10 1.776(2) . ?
Fe3 O7 1.958(2) . ?
Fe3 O6 1.964(2) . ?
Fe3 N6 2.070(3) . ?
Fe3 N5 2.078(3) . ?
N3 C14 1.297(4) . ?
N3 C18 1.447(5) . ?
O3 C16 1.287(4) . ?
C3 C4 1.416(5) . ?
C3 H3 0.9300 . ?
Cl3 C51 1.807(8) . ?
N4 C21 1.294(4) . ?
N4 C19 1.452(5) . ?
O4 C23 1.285(4) . ?
C4 C5 1.512(5) . ?
Cl4 C51 1.650(8) . ?
Fe4 O10 1.778(2) . ?
Fe4 O8 1.952(2) . ?
Fe4 O9 1.954(2) . ?
Fe4 N7 2.075(3) . ?
Fe4 N8 2.107(3) . ?
O8 C38 1.293(4) . ?
N8 C45 1.301(4) . ?
N8 C43 1.467(4) . ?
C8 C9 1.512(5) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C7 C6 1.488(6) . ?
C7 H7A 0.9700 . ?
C7 H7AB 0.9700 . ?
N7 C40 1.295(4) . ?
N7 C42 1.458(4) . ?
O7 C35 1.291(4) . ?
C6 H6A 0.9700 . ?
C6 H6AB 0.9700 . ?
N6 C33 1.301(5) . ?
N6 C31 1.460(5) . ?
O6 C26 1.283(4) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
N5 C28 1.301(5) . ?
N5 C30 1.457(5) . ?
C9 C10 1.409(5) . ?
O9 C47 1.277(4) . ?
C10 C11 1.349(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.504(5) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.516(5) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.419(6) . ?
C15 C16 1.353(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.510(6) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C19 C18 1.430(6) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C20 C21 1.512(5) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C23 C22 1.356(6) . ?
C23 C24 1.511(6) . ?
C22 C21 1.418(6) . ?
C22 H22 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.504(5) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.359(5) . ?
C27 C28 1.429(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.509(5) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C31 1.484(6) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.515(5) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C34 1.424(6) . ?
C34 C35 1.356(6) . ?
C34 H34 0.9300 . ?
C35 C36 1.509(5) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.499(5) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 C39 1.359(5) . ?
C39 C40 1.425(5) . ?
C39 H39 0.9300 . ?
C40 C41 1.506(4) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 C43 1.512(6) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 C45 1.513(5) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 C46 1.412(5) . ?
C46 C47 1.356(5) . ?
C46 H46 0.9300 . ?
C47 C48 1.505(5) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?

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
O5 Fe1 O1 110.99(11) . . ?
O5 Fe1 O2 106.31(11) . . ?
O1 Fe1 O2 88.49(10) . . ?
O5 Fe1 N1 103.34(11) . . ?
O1 Fe1 N1 87.18(10) . . ?
O2 Fe1 N1 149.58(11) . . ?
O5 Fe1 N2 107.96(11) . . ?
O1 Fe1 N2 140.50(11) . . ?
O2 Fe1 N2 86.76(10) . . ?
N1 Fe1 N2 77.76(11) . . ?
C2 O1 Fe1 129.9(2) . . ?
C4 N1 C6 123.3(3) . . ?
C4 N1 Fe1 128.8(2) . . ?
C6 N1 Fe1 107.7(2) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O5 Fe2 O3 109.86(11) . . ?
O5 Fe2 O4 107.97(11) . . ?
O3 Fe2 O4 87.03(10) . . ?
O5 Fe2 N4 103.75(11) . . ?
O3 Fe2 N4 146.03(11) . . ?
O4 Fe2 N4 87.27(11) . . ?
O5 Fe2 N3 105.61(11) . . ?
O3 Fe2 N3 86.74(11) . . ?
O4 Fe2 N3 145.97(12) . . ?
N4 Fe2 N3 79.57(11) . . ?
C11 O2 Fe1 130.4(2) . . ?
C9 N2 C7 118.7(3) . . ?
C9 N2 Fe1 127.3(2) . . ?
C7 N2 Fe1 113.8(2) . . ?
O1 C2 C3 125.7(3) . . ?
O1 C2 C1 114.2(3) . . ?
C3 C2 C1 120.0(3) . . ?
O10 Fe3 O7 110.19(11) . . ?
O10 Fe3 O6 108.96(11) . . ?
O7 Fe3 O6 87.26(10) . . ?
O10 Fe3 N6 104.67(11) . . ?
O7 Fe3 N6 87.21(11) . . ?
O6 Fe3 N6 145.75(11) . . ?
O10 Fe3 N5 103.68(11) . . ?
O7 Fe3 N5 145.73(11) . . ?
O6 Fe3 N5 86.57(11) . . ?
N6 Fe3 N5 79.32(12) . . ?
C14 N3 C18 121.6(3) . . ?
C14 N3 Fe2 127.8(2) . . ?
C18 N3 Fe2 109.8(2) . . ?
C16 O3 Fe2 129.5(2) . . ?
C2 C3 C4 126.2(3) . . ?
C2 C3 H3 116.9 . . ?
C4 C3 H3 116.9 . . ?
C21 N4 C19 120.6(3) . . ?
C21 N4 Fe2 126.2(2) . . ?
C19 N4 Fe2 113.1(2) . . ?
C23 O4 Fe2 127.7(2) . . ?
N1 C4 C3 121.6(3) . . ?
N1 C4 C5 122.0(3) . . ?
C3 C4 C5 116.4(3) . . ?
O10 Fe4 O8 111.85(10) . . ?
O10 Fe4 O9 105.30(11) . . ?
O8 Fe4 O9 88.78(10) . . ?
O10 Fe4 N7 103.32(11) . . ?
O8 Fe4 N7 86.83(10) . . ?
O9 Fe4 N7 150.59(12) . . ?
O10 Fe4 N8 107.76(10) . . ?
O8 Fe4 N8 139.90(10) . . ?
O9 Fe4 N8 86.70(11) . . ?
N7 Fe4 N8 78.24(11) . . ?
C38 O8 Fe4 130.2(2) . . ?
C45 N8 C43 119.0(3) . . ?
C45 N8 Fe4 126.7(2) . . ?
C43 N8 Fe4 114.2(2) . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C7 C6 109.8(3) . . ?
N2 C7 H7A 109.7 . . ?
C6 C7 H7A 109.7 . . ?
N2 C7 H7AB 109.7 . . ?
C6 C7 H7AB 109.7 . . ?
H7A C7 H7AB 108.2 . . ?
C40 N7 C42 122.1(3) . . ?
C40 N7 Fe4 129.1(2) . . ?
C42 N7 Fe4 108.5(2) . . ?
C35 O7 Fe3 128.9(2) . . ?
N1 C6 C7 109.0(3) . . ?
N1 C6 H6A 109.9 . . ?
C7 C6 H6A 109.9 . . ?
N1 C6 H6AB 109.9 . . ?
C7 C6 H6AB 109.9 . . ?
H6A C6 H6AB 108.3 . . ?
C33 N6 C31 119.8(3) . . ?
C33 N6 Fe3 125.9(3) . . ?
C31 N6 Fe3 114.2(2) . . ?
C26 O6 Fe3 130.9(2) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C28 N5 C30 121.3(3) . . ?
C28 N5 Fe3 128.4(2) . . ?
C30 N5 Fe3 109.4(2) . . ?
Fe2 O5 Fe1 154.34(14) . . ?
N2 C9 C10 122.2(3) . . ?
N2 C9 C8 120.8(3) . . ?
C10 C9 C8 117.0(3) . . ?
C47 O9 Fe4 129.2(2) . . ?
C11 C10 C9 127.0(3) . . ?
C11 C10 H10 116.5 . . ?
C9 C10 H10 116.5 . . ?
Fe3 O10 Fe4 154.87(14) . . ?
O2 C11 C10 125.0(3) . . ?
O2 C11 C12 114.4(3) . . ?
C10 C11 C12 120.5(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N3 C14 C15 121.7(3) . . ?
N3 C14 C13 121.8(4) . . ?
C15 C14 C13 116.5(4) . . ?
C16 C15 C14 126.4(3) . . ?
C16 C15 H15 116.8 . . ?
C14 C15 H15 116.8 . . ?
O3 C16 C15 125.0(3) . . ?
O3 C16 C17 113.9(4) . . ?
C15 C16 C17 121.1(4) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C18 C19 N4 114.0(3) . . ?
C18 C19 H19A 108.8 . . ?
N4 C19 H19A 108.8 . . ?
C18 C19 H19B 108.8 . . ?
N4 C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?
C19 C18 N3 113.4(4) . . ?
C19 C18 H18A 108.9 . . ?
N3 C18 H18A 108.9 . . ?
C19 C18 H18B 108.9 . . ?
N3 C18 H18B 108.9 . . ?
H18A C18 H18B 107.7 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O4 C23 C22 125.0(4) . . ?
O4 C23 C24 114.3(4) . . ?
C22 C23 C24 120.7(4) . . ?
C23 C22 C21 126.5(4) . . ?
C23 C22 H22 116.7 . . ?
C21 C22 H22 116.7 . . ?
N4 C21 C22 122.0(3) . . ?
N4 C21 C20 121.7(4) . . ?
C22 C21 C20 116.3(4) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O6 C26 C27 125.1(3) . . ?
O6 C26 C25 114.5(4) . . ?
C27 C26 C25 120.4(4) . . ?
C26 C27 C28 126.1(3) . . ?
C26 C27 H27 117.0 . . ?
C28 C27 H27 117.0 . . ?
N5 C28 C27 121.6(3) . . ?
N5 C28 C29 121.8(4) . . ?
C27 C28 C29 116.5(4) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N5 C30 C31 111.0(3) . . ?
N5 C30 H30A 109.4 . . ?
C31 C30 H30A 109.4 . . ?
N5 C30 H30B 109.4 . . ?
C31 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?
N6 C31 C30 111.7(3) . . ?
N6 C31 H31A 109.3 . . ?
C30 C31 H31A 109.3 . . ?
N6 C31 H31B 109.3 . . ?
C30 C31 H31B 109.3 . . ?
H31A C31 H31B 107.9 . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C33 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N6 C33 C34 122.8(3) . . ?
N6 C33 C32 120.8(4) . . ?
C34 C33 C32 116.4(4) . . ?
C35 C34 C33 125.9(4) . . ?
C35 C34 H34 117.0 . . ?
C33 C34 H34 117.0 . . ?
O7 C35 C34 124.5(4) . . ?
O7 C35 C36 115.3(4) . . ?
C34 C35 C36 120.1(4) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O8 C38 C39 125.3(3) . . ?
O8 C38 C37 114.6(3) . . ?
C39 C38 C37 120.1(3) . . ?
C38 C39 C40 126.2(3) . . ?
C38 C39 H39 116.9 . . ?
C40 C39 H39 116.9 . . ?
N7 C40 C39 121.2(3) . . ?
N7 C40 C41 122.7(3) . . ?
C39 C40 C41 116.1(3) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N7 C42 C43 108.3(3) . . ?
N7 C42 H42A 110.0 . . ?
C43 C42 H42A 110.0 . . ?
N7 C42 H42B 110.0 . . ?
C43 C42 H42B 110.0 . . ?
H42A C42 H42B 108.4 . . ?
N8 C43 C42 108.8(3) . . ?
N8 C43 H43A 109.9 . . ?
C42 C43 H43A 109.9 . . ?
N8 C43 H43B 109.9 . . ?
C42 C43 H43B 109.9 . . ?
H43A C43 H43B 108.3 . . ?
C45 C44 H44A 109.5 . . ?
C45 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C45 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N8 C45 C46 122.3(3) . . ?
N8 C45 C44 121.0(4) . . ?
C46 C45 C44 116.7(3) . . ?
C47 C46 C45 126.1(3) . . ?
C47 C46 H46 117.0 . . ?
C45 C46 H46 117.0 . . ?
O9 C47 C46 125.5(3) . . ?
O9 C47 C48 115.0(3) . . ?
C46 C47 C48 119.6(3) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
Cl1 C49 Cl2 114.8(4) . . ?
Cl1 C49 H49A 108.6 . . ?
Cl2 C49 H49A 108.6 . . ?
Cl1 C49 H49B 108.6 . . ?
Cl2 C49 H49B 108.6 . . ?
H49A C49 H49B 107.5 . . ?
Cl4 C51 Cl3 117.0(4) . . ?
Cl4 C51 H51A 108.1 . . ?
Cl3 C51 H51A 108.1 . . ?
Cl4 C51 H51B 108.1 . . ?
Cl3 C51 H51B 108.1 . . ?
H51A C51 H51B 107.3 . . ?

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
Fe1 O1 C2 C3 -8.2(5) . . . . ?
Fe1 O1 C2 C1 171.7(3) . . . . ?
O1 C2 C3 C4 2.3(6) . . . . ?
C1 C2 C3 C4 -177.7(4) . . . . ?
C6 N1 C4 C3 176.9(4) . . . . ?
Fe1 N1 C4 C3 2.6(5) . . . . ?
C6 N1 C4 C5 -2.5(6) . . . . ?
Fe1 N1 C4 C5 -176.8(3) . . . . ?
C2 C3 C4 N1 0.5(6) . . . . ?
C2 C3 C4 C5 179.9(4) . . . . ?
C9 N2 C7 C6 176.5(3) . . . . ?
Fe1 N2 C7 C6 -7.5(4) . . . . ?
C4 N1 C6 C7 133.1(4) . . . . ?
Fe1 N1 C6 C7 -51.5(4) . . . . ?
N2 C7 C6 N1 38.1(5) . . . . ?
O3 Fe2 O5 Fe1 -167.5(3) . . . . ?
O4 Fe2 O5 Fe1 -74.1(3) . . . . ?
N4 Fe2 O5 Fe1 17.5(4) . . . . ?
N3 Fe2 O5 Fe1 100.3(3) . . . . ?
O1 Fe1 O5 Fe2 -161.6(3) . . . . ?
O2 Fe1 O5 Fe2 -66.9(3) . . . . ?
N1 Fe1 O5 Fe2 106.3(3) . . . . ?
N2 Fe1 O5 Fe2 25.0(4) . . . . ?
C7 N2 C9 C10 176.5(4) . . . . ?
Fe1 N2 C9 C10 1.1(5) . . . . ?
C7 N2 C9 C8 -2.6(5) . . . . ?
Fe1 N2 C9 C8 -178.0(3) . . . . ?
N2 C9 C10 C11 -6.6(7) . . . . ?
C8 C9 C10 C11 172.5(4) . . . . ?
O7 Fe3 O10 Fe4 90.0(3) . . . . ?
O6 Fe3 O10 Fe4 -175.8(3) . . . . ?
N6 Fe3 O10 Fe4 -2.4(4) . . . . ?
N5 Fe3 O10 Fe4 -84.8(3) . . . . ?
O8 Fe4 O10 Fe3 -143.7(3) . . . . ?
O9 Fe4 O10 Fe3 -48.7(4) . . . . ?
N7 Fe4 O10 Fe3 124.4(3) . . . . ?
N8 Fe4 O10 Fe3 42.7(4) . . . . ?
Fe1 O2 C11 C10 11.6(6) . . . . ?
Fe1 O2 C11 C12 -170.3(3) . . . . ?
C9 C10 C11 O2 0.4(7) . . . . ?
C9 C10 C11 C12 -177.5(4) . . . . ?
C18 N3 C14 C15 176.6(4) . . . . ?
Fe2 N3 C14 C15 7.5(5) . . . . ?
C18 N3 C14 C13 -2.7(6) . . . . ?
Fe2 N3 C14 C13 -171.9(3) . . . . ?
N3 C14 C15 C16 3.6(6) . . . . ?
C13 C14 C15 C16 -177.0(4) . . . . ?
Fe2 O3 C16 C15 -14.6(6) . . . . ?
Fe2 O3 C16 C17 165.4(3) . . . . ?
C14 C15 C16 O3 -0.4(7) . . . . ?
C14 C15 C16 C17 179.5(4) . . . . ?
C21 N4 C19 C18 175.0(4) . . . . ?
Fe2 N4 C19 C18 -0.8(6) . . . . ?
N4 C19 C18 N3 23.8(7) . . . . ?
C14 N3 C18 C19 154.0(4) . . . . ?
Fe2 N3 C18 C19 -35.1(5) . . . . ?
Fe2 O4 C23 C22 15.3(6) . . . . ?
Fe2 O4 C23 C24 -166.6(3) . . . . ?
O4 C23 C22 C21 5.2(7) . . . . ?
C24 C23 C22 C21 -172.8(4) . . . . ?
C19 N4 C21 C22 172.8(4) . . . . ?
Fe2 N4 C21 C22 -12.0(5) . . . . ?
C19 N4 C21 C20 -5.1(6) . . . . ?
Fe2 N4 C21 C20 170.1(3) . . . . ?
C23 C22 C21 N4 -6.2(7) . . . . ?
C23 C22 C21 C20 171.8(4) . . . . ?
Fe3 O6 C26 C27 8.2(5) . . . . ?
Fe3 O6 C26 C25 -172.1(3) . . . . ?
O6 C26 C27 C28 -0.2(6) . . . . ?
C25 C26 C27 C28 -179.8(4) . . . . ?
C30 N5 C28 C27 -177.7(3) . . . . ?
Fe3 N5 C28 C27 -9.8(5) . . . . ?
C30 N5 C28 C29 1.2(5) . . . . ?
Fe3 N5 C28 C29 169.1(3) . . . . ?
C26 C27 C28 N5 1.4(6) . . . . ?
C26 C27 C28 C29 -177.6(4) . . . . ?
C28 N5 C30 C31 -148.1(3) . . . . ?
Fe3 N5 C30 C31 41.9(4) . . . . ?
C33 N6 C31 C30 -172.6(3) . . . . ?
Fe3 N6 C31 C30 5.6(4) . . . . ?
N5 C30 C31 N6 -31.1(5) . . . . ?
C31 N6 C33 C34 -171.6(3) . . . . ?
Fe3 N6 C33 C34 10.3(5) . . . . ?
C31 N6 C33 C32 6.6(5) . . . . ?
Fe3 N6 C33 C32 -171.4(3) . . . . ?
N6 C33 C34 C35 7.1(6) . . . . ?
C32 C33 C34 C35 -171.3(4) . . . . ?
Fe3 O7 C35 C34 -14.7(5) . . . . ?
Fe3 O7 C35 C36 169.3(3) . . . . ?
C33 C34 C35 O7 -5.6(6) . . . . ?
C33 C34 C35 C36 170.2(4) . . . . ?
Fe4 O8 C38 C39 -10.4(5) . . . . ?
Fe4 O8 C38 C37 169.7(3) . . . . ?
O8 C38 C39 C40 0.6(6) . . . . ?
C37 C38 C39 C40 -179.5(3) . . . . ?
C42 N7 C40 C39 178.2(3) . . . . ?
Fe4 N7 C40 C39 4.7(5) . . . . ?
C42 N7 C40 C41 -1.8(5) . . . . ?
Fe4 N7 C40 C41 -175.3(3) . . . . ?
C38 C39 C40 N7 2.0(6) . . . . ?
C38 C39 C40 C41 -178.0(3) . . . . ?
C40 N7 C42 C43 133.8(3) . . . . ?
Fe4 N7 C42 C43 -51.4(4) . . . . ?
C45 N8 C43 C42 169.0(3) . . . . ?
Fe4 N8 C43 C42 -13.8(4) . . . . ?
N7 C42 C43 N8 42.0(4) . . . . ?
C43 N8 C45 C46 176.2(3) . . . . ?
Fe4 N8 C45 C46 -0.6(5) . . . . ?
C43 N8 C45 C44 -3.5(5) . . . . ?
Fe4 N8 C45 C44 179.6(3) . . . . ?
N8 C45 C46 C47 -9.3(6) . . . . ?
C44 C45 C46 C47 170.4(4) . . . . ?
Fe4 O9 C47 C46 19.0(6) . . . . ?
Fe4 O9 C47 C48 -162.1(3) . . . . ?
C45 C46 C47 O9 0.4(7) . . . . ?
C45 C46 C47 C48 -178.5(4) . . . . ?

_refine_diff_density_max         0.995
_refine_diff_density_min         -0.997
_refine_diff_density_rms         0.072



