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

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

data_222a
_database_code_depnum_ccdc_archive 'CCDC 2090169'
loop_
_audit_author_name
_audit_author_address
'Zongmei Yu'
;Nanjing University of Post and Telecommunication
China
;
_audit_update_record             
;
2021-06-16 deposited with the CCDC.	2021-10-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H22 F8 Fe N4 O2 P'
_chemical_formula_weight         589.24

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pna21

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

_cell_length_a                   15.707(7)
_cell_length_b                   11.110(4)
_cell_length_c                   12.636(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2204.9(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    104(2)
_cell_measurement_reflns_used    3748
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      25.03

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.775
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1196
_exptl_absorpt_coefficient_mu    0.852
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.867
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      104(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10412
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_sigmaI/netI    0.0599
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.25
_diffrn_reflns_theta_max         25.03
_reflns_number_total             3748
_reflns_number_gt                3566
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0435P)²+2.0111P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_number_reflns         3748
_refine_ls_number_parameters     333
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0381
_refine_ls_wR_factor_ref         0.1003
_refine_ls_wR_factor_gt          0.0986
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O -0.11227(17) 0.0063(2) 0.9208(2) 0.0257(6) Uani 1 1 d . . .
C1 C -0.1302(2) -0.1086(3) 0.9173(3) 0.0204(8) Uani 1 1 d . . .
C2 C -0.2056(2) -0.1456(4) 0.9669(3) 0.0258(8) Uani 1 1 d . . .
H1 H -0.2412 -0.0876 1.0000 0.031 Uiso 1 1 calc R . .
C3 C -0.2284(3) -0.2644(4) 0.9681(4) 0.0324(10) Uani 1 1 d . . .
H2 H -0.2799 -0.2893 1.0008 0.039 Uiso 1 1 calc R . .
C4 C -0.1751(3) -0.3476(4) 0.9212(4) 0.0312(9) Uani 1 1 d . . .
F1 F -0.2002(2) -0.4650(2) 0.9249(3) 0.0502(8) Uani 1 1 d . . .
C5 C -0.1027(3) -0.3179(4) 0.8721(3) 0.0314(10) Uani 1 1 d . . .
H3 H -0.0681 -0.3781 0.8405 0.038 Uiso 1 1 calc R . .
C6 C -0.0784(2) -0.1954(3) 0.8681(3) 0.0221(8) Uani 1 1 d . . .
C7 C -0.0034(3) -0.1661(4) 0.8097(3) 0.0273(9) Uani 1 1 d . . .
H4 H 0.0297 -0.2307 0.7825 0.033 Uiso 1 1 calc R . .
N1 N 0.02207(19) -0.0591(3) 0.7915(3) 0.0251(7) Uani 1 1 d . . .
C8 C 0.0982(3) -0.0415(4) 0.7248(4) 0.0355(11) Uani 1 1 d . . .
H5 H 0.0832 -0.0517 0.6493 0.043 Uiso 1 1 calc R . .
H6 H 0.1421 -0.1019 0.7432 0.043 Uiso 1 1 calc R . .
C9 C 0.1321(3) 0.0826(4) 0.7433(4) 0.0327(10) Uani 1 1 d . . .
H7 H 0.1664 0.0844 0.8091 0.039 Uiso 1 1 calc R . .
H8 H 0.1691 0.1070 0.6836 0.039 Uiso 1 1 calc R . .
N2 N 0.0588(2) 0.1663(3) 0.7525(3) 0.0231(7) Uani 1 1 d . . .
H9 H 0.076(2) 0.231(3) 0.778(3) 0.008(9) Uiso 1 1 d . . .
C10 C 0.0197(3) 0.2014(4) 0.6501(4) 0.0306(9) Uani 1 1 d . . .
H10 H 0.0618 0.1920 0.5924 0.037 Uiso 1 1 calc R . .
H11 H 0.0021 0.2869 0.6528 0.037 Uiso 1 1 calc R . .
C11 C -0.0566(3) 0.1233(4) 0.6284(3) 0.0314(9) Uani 1 1 d . . .
H12 H -0.0911 0.1579 0.5703 0.038 Uiso 1 1 calc R . .
H13 H -0.0383 0.0414 0.6076 0.038 Uiso 1 1 calc R . .
N3 N -0.1070(2) 0.1186(3) 0.7272(3) 0.0240(7) Uani 1 1 d . . .
H14 H -0.138(3) 0.056(5) 0.724(4) 0.042(15) Uiso 1 1 d . . .
C12 C -0.1579(3) 0.2291(4) 0.7451(4) 0.0293(9) Uani 1 1 d . . .
H15 H -0.2159 0.2183 0.7161 0.035 Uiso 1 1 calc R . .
H16 H -0.1310 0.2981 0.7084 0.035 Uiso 1 1 calc R . .
C13 C -0.1626(2) 0.2534(3) 0.8612(4) 0.0252(8) Uani 1 1 d . . .
H17 H -0.1820 0.3369 0.8744 0.030 Uiso 1 1 calc R . .
H18 H -0.2028 0.1972 0.8958 0.030 Uiso 1 1 calc R . .
N4 N -0.0759(2) 0.2358(3) 0.9025(3) 0.0214(7) Uani 1 1 d . . .
C14 C -0.0432(2) 0.3085(3) 0.9687(3) 0.0223(8) Uani 1 1 d . . .
H19 H -0.0750 0.3779 0.9877 0.027 Uiso 1 1 calc R . .
C15 C 0.0391(2) 0.2919(3) 1.0165(3) 0.0212(8) Uani 1 1 d . . .
C16 C 0.0742(3) 0.3863(4) 1.0724(4) 0.0278(9) Uani 1 1 d . . .
H20 H 0.0445 0.4605 1.0782 0.033 Uiso 1 1 calc R . .
C17 C 0.1515(3) 0.3724(4) 1.1191(3) 0.0307(10) Uani 1 1 d . . .
F2 F 0.18608(17) 0.4672(2) 1.1738(2) 0.0428(7) Uani 1 1 d . . .
C18 C 0.1963(3) 0.2667(4) 1.1148(4) 0.0335(10) Uani 1 1 d . . .
H21 H 0.2496 0.2593 1.1497 0.040 Uiso 1 1 calc R . .
C19 C 0.1628(2) 0.1714(4) 1.0593(4) 0.0291(9) Uani 1 1 d . . .
H22 H 0.1934 0.0978 1.0560 0.035 Uiso 1 1 calc R . .
C20 C 0.0841(2) 0.1809(4) 1.0073(3) 0.0222(8) Uani 1 1 d . . .
O2 O 0.05686(17) 0.0866(2) 0.9547(2) 0.0240(6) Uani 1 1 d . . .
Fe1 Fe -0.02635(3) 0.08845(4) 0.84871(5) 0.01847(14) Uani 1 1 d . . .
P1 P 0.13439(6) 0.50215(9) 0.75740(9) 0.0232(2) Uani 1 1 d . . .
F3 F 0.23321(14) 0.5348(2) 0.7533(2) 0.0350(6) Uani 1 1 d . . .
F4 F 0.12269(15) 0.5804(2) 0.8605(3) 0.0403(6) Uani 1 1 d . . .
F5 F 0.03539(14) 0.4678(2) 0.7618(2) 0.0389(6) Uani 1 1 d . . .
F6 F 0.14487(18) 0.4237(3) 0.6543(3) 0.0479(7) Uani 1 1 d . . .
F7 F 0.11332(17) 0.6176(3) 0.6877(2) 0.0416(7) Uani 1 1 d . . .
F8 F 0.15533(16) 0.3863(2) 0.8272(2) 0.0421(7) Uani 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
O1 C1 1.308(5) . ?
O1 Fe1 1.867(3) . ?
C1 C2 1.401(6) . ?
C1 C6 1.407(5) . ?
C2 C3 1.368(6) . ?
C2 H1 0.9500 . ?
C3 C4 1.380(6) . ?
C3 H2 0.9500 . ?
C4 C5 1.337(6) . ?
C4 F1 1.364(5) . ?
C5 C6 1.414(6) . ?
C5 H3 0.9500 . ?
C6 C7 1.428(6) . ?
C7 N1 1.276(5) . ?
C7 H4 0.9500 . ?
N1 C8 1.476(5) . ?
N1 Fe1 1.947(3) . ?
C8 C9 1.496(6) . ?
C8 H5 0.9900 . ?
C8 H6 0.9900 . ?
C9 N2 1.485(5) . ?
C9 H7 0.9900 . ?
C9 H8 0.9900 . ?
N2 C10 1.484(6) . ?
N2 Fe1 2.005(3) . ?
N2 H9 0.83(4) . ?
C10 C11 1.505(6) . ?
C10 H10 0.9900 . ?
C10 H11 0.9900 . ?
C11 N3 1.479(6) . ?
C11 H12 0.9900 . ?
C11 H13 0.9900 . ?
N3 C12 1.482(5) . ?
N3 Fe1 2.018(3) . ?
N3 H14 0.86(5) . ?
C12 C13 1.494(6) . ?
C12 H15 0.9900 . ?
C12 H16 0.9900 . ?
C13 N4 1.471(5) . ?
C13 H17 0.9900 . ?
C13 H18 0.9900 . ?
N4 C14 1.271(5) . ?
N4 Fe1 1.936(3) . ?
C14 C15 1.437(5) . ?
C14 H19 0.9500 . ?
C15 C16 1.379(6) . ?
C15 C20 1.426(5) . ?
C16 C17 1.359(6) . ?
C16 H20 0.9500 . ?
C17 C18 1.370(7) . ?
C17 F2 1.371(5) . ?
C18 C19 1.375(7) . ?
C18 H21 0.9500 . ?
C19 C20 1.403(6) . ?
C19 H22 0.9500 . ?
C20 O2 1.313(5) . ?
O2 Fe1 1.871(3) . ?
P1 F6 1.576(3) . ?
P1 F4 1.577(3) . ?
P1 F7 1.591(3) . ?
P1 F8 1.594(3) . ?
P1 F3 1.595(2) . ?
P1 F5 1.602(2) . ?

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
C1 O1 Fe1 128.0(2) . . ?
O1 C1 C2 116.9(3) . . ?
O1 C1 C6 124.0(3) . . ?
C2 C1 C6 119.0(4) . . ?
C3 C2 C1 120.6(4) . . ?
C3 C2 H1 119.7 . . ?
C1 C2 H1 119.7 . . ?
C2 C3 C4 118.9(4) . . ?
C2 C3 H2 120.6 . . ?
C4 C3 H2 120.6 . . ?
C5 C4 F1 119.9(4) . . ?
C5 C4 C3 123.4(4) . . ?
F1 C4 C3 116.8(4) . . ?
C4 C5 C6 118.9(4) . . ?
C4 C5 H3 120.6 . . ?
C6 C5 H3 120.6 . . ?
C1 C6 C5 119.2(4) . . ?
C1 C6 C7 123.3(3) . . ?
C5 C6 C7 117.4(4) . . ?
N1 C7 C6 124.4(4) . . ?
N1 C7 H4 117.8 . . ?
C6 C7 H4 117.8 . . ?
C7 N1 C8 118.8(4) . . ?
C7 N1 Fe1 126.5(3) . . ?
C8 N1 Fe1 114.6(3) . . ?
N1 C8 C9 108.8(3) . . ?
N1 C8 H5 109.9 . . ?
C9 C8 H5 109.9 . . ?
N1 C8 H6 109.9 . . ?
C9 C8 H6 109.9 . . ?
H5 C8 H6 108.3 . . ?
N2 C9 C8 108.3(3) . . ?
N2 C9 H7 110.0 . . ?
C8 C9 H7 110.0 . . ?
N2 C9 H8 110.0 . . ?
C8 C9 H8 110.0 . . ?
H7 C9 H8 108.4 . . ?
C10 N2 C9 114.7(4) . . ?
C10 N2 Fe1 111.4(2) . . ?
C9 N2 Fe1 107.1(3) . . ?
C10 N2 H9 105(3) . . ?
C9 N2 H9 108(3) . . ?
Fe1 N2 H9 111(3) . . ?
N2 C10 C11 109.7(4) . . ?
N2 C10 H10 109.7 . . ?
C11 C10 H10 109.7 . . ?
N2 C10 H11 109.7 . . ?
C11 C10 H11 109.7 . . ?
H10 C10 H11 108.2 . . ?
N3 C11 C10 107.0(3) . . ?
N3 C11 H12 110.3 . . ?
C10 C11 H12 110.3 . . ?
N3 C11 H13 110.3 . . ?
C10 C11 H13 110.3 . . ?
H12 C11 H13 108.6 . . ?
C11 N3 C12 112.8(4) . . ?
C11 N3 Fe1 108.2(2) . . ?
C12 N3 Fe1 111.1(3) . . ?
C11 N3 H14 107(4) . . ?
C12 N3 H14 112(4) . . ?
Fe1 N3 H14 105(4) . . ?
N3 C12 C13 109.0(3) . . ?
N3 C12 H15 109.9 . . ?
C13 C12 H15 109.9 . . ?
N3 C12 H16 109.9 . . ?
C13 C12 H16 109.9 . . ?
H15 C12 H16 108.3 . . ?
N4 C13 C12 106.2(3) . . ?
N4 C13 H17 110.5 . . ?
C12 C13 H17 110.5 . . ?
N4 C13 H18 110.5 . . ?
C12 C13 H18 110.5 . . ?
H17 C13 H18 108.7 . . ?
C14 N4 C13 121.5(3) . . ?
C14 N4 Fe1 127.3(3) . . ?
C13 N4 Fe1 111.1(2) . . ?
N4 C14 C15 124.0(4) . . ?
N4 C14 H19 118.0 . . ?
C15 C14 H19 118.0 . . ?
C16 C15 C20 120.0(4) . . ?
C16 C15 C14 118.5(4) . . ?
C20 C15 C14 121.5(4) . . ?
C17 C16 C15 119.6(4) . . ?
C17 C16 H20 120.2 . . ?
C15 C16 H20 120.2 . . ?
C16 C17 C18 122.6(4) . . ?
C16 C17 F2 119.1(4) . . ?
C18 C17 F2 118.4(4) . . ?
C17 C18 C19 118.9(4) . . ?
C17 C18 H21 120.5 . . ?
C19 C18 H21 120.5 . . ?
C18 C19 C20 121.2(4) . . ?
C18 C19 H22 119.4 . . ?
C20 C19 H22 119.4 . . ?
O2 C20 C19 117.6(4) . . ?
O2 C20 C15 124.7(3) . . ?
C19 C20 C15 117.7(4) . . ?
C20 O2 Fe1 125.6(2) . . ?
O1 Fe1 O2 98.64(13) . . ?
O1 Fe1 N4 87.20(13) . . ?
O2 Fe1 N4 92.21(13) . . ?
O1 Fe1 N1 92.99(13) . . ?
O2 Fe1 N1 89.08(13) . . ?
N4 Fe1 N1 178.66(15) . . ?
O1 Fe1 N2 171.81(14) . . ?
O2 Fe1 N2 88.43(13) . . ?
N4 Fe1 N2 96.70(14) . . ?
N1 Fe1 N2 82.95(15) . . ?
O1 Fe1 N3 89.94(14) . . ?
O2 Fe1 N3 169.88(13) . . ?
N4 Fe1 N3 82.81(14) . . ?
N1 Fe1 N3 95.86(15) . . ?
N2 Fe1 N3 83.43(15) . . ?
F6 P1 F4 179.29(15) . . ?
F6 P1 F7 90.57(18) . . ?
F4 P1 F7 89.34(17) . . ?
F6 P1 F8 89.42(18) . . ?
F4 P1 F8 90.67(17) . . ?
F7 P1 F8 179.90(18) . . ?
F6 P1 F3 89.85(15) . . ?
F4 P1 F3 90.85(15) . . ?
F7 P1 F3 90.06(14) . . ?
F8 P1 F3 90.05(14) . . ?
F6 P1 F5 89.89(16) . . ?
F4 P1 F5 89.41(15) . . ?
F7 P1 F5 90.53(15) . . ?
F8 P1 F5 89.36(15) . . ?
F3 P1 F5 179.36(15) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.336
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.070
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_1111a
_database_code_depnum_ccdc_archive 'CCDC 2090170'
loop_
_audit_author_name
_audit_author_address
'Zongmei Yu'
;Nanjing University of Post and Telecommunication
China
;
_audit_update_record             
;
2021-06-16 deposited with the CCDC.	2021-10-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H22 F8 Fe N4 O2 P'
_chemical_formula_weight         589.24

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pna21

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

_cell_length_a                   15.980(3)
_cell_length_b                   11.5516(19)
_cell_length_c                   12.899(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2381.0(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    4193
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      25.03

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1196
_exptl_absorpt_coefficient_mu    0.789
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.876
_exptl_absorpt_correction_T_max  0.924
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      297(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15443
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.18
_diffrn_reflns_theta_max         25.03
_reflns_number_total             4193
_reflns_number_gt                3581
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0730P)²+0.9566P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.13(2)
_refine_ls_number_reflns         4193
_refine_ls_number_parameters     333
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0430
_refine_ls_wR_factor_ref         0.1198
_refine_ls_wR_factor_gt          0.1129
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O -0.11480(19) -0.0151(3) 0.7612(3) 0.0617(8) Uani 1 1 d . . .
C1 C -0.1366(3) -0.1243(4) 0.7517(3) 0.0501(10) Uani 1 1 d . . .
C2 C -0.2113(3) -0.1609(5) 0.7975(4) 0.0646(12) Uani 1 1 d . . .
H1 H -0.2453 -0.1074 0.8309 0.078 Uiso 1 1 calc R . .
C3 C -0.2349(4) -0.2753(5) 0.7936(5) 0.0855(18) Uani 1 1 d . . .
H2 H -0.2852 -0.2984 0.8235 0.103 Uiso 1 1 calc R . .
C4 C -0.1851(4) -0.3548(5) 0.7462(5) 0.0810(16) Uani 1 1 d . . .
F1 F -0.2099(3) -0.4666(3) 0.7459(4) 0.1309(17) Uani 1 1 d . . .
C5 C -0.1125(4) -0.3241(4) 0.6995(5) 0.0727(12) Uani 1 1 d . . .
H3 H -0.0800 -0.3796 0.6662 0.087 Uiso 1 1 calc R . .
C6 C -0.0868(2) -0.2075(3) 0.7016(4) 0.0510(8) Uani 1 1 d . . .
C7 C -0.0134(3) -0.1776(4) 0.6426(4) 0.0617(12) Uani 1 1 d . . .
H4 H 0.0151 -0.2381 0.6107 0.074 Uiso 1 1 calc R . .
N1 N 0.0165(2) -0.0752(3) 0.6301(4) 0.0611(10) Uani 1 1 d . . .
C8 C 0.0885(4) -0.0593(5) 0.5594(6) 0.091(2) Uani 1 1 d . . .
H5 H 0.0706 -0.0687 0.4881 0.109 Uiso 1 1 calc R . .
H6 H 0.1310 -0.1170 0.5740 0.109 Uiso 1 1 calc R . .
C9 C 0.1237(3) 0.0587(5) 0.5746(6) 0.0828(16) Uani 1 1 d . . .
H7 H 0.1570 0.0603 0.6374 0.099 Uiso 1 1 calc R . .
H8 H 0.1598 0.0781 0.5167 0.099 Uiso 1 1 calc R . .
N2 N 0.0569(3) 0.1431(4) 0.5822(4) 0.0603(10) Uani 1 1 d . . .
H9 H 0.079(4) 0.200(6) 0.621(6) 0.11(2) Uiso 1 1 d . . .
C10 C 0.0147(4) 0.1785(6) 0.4858(4) 0.0862(18) Uani 1 1 d . . .
H10 H 0.0492 0.1571 0.4269 0.103 Uiso 1 1 calc R . .
H11 H 0.0082 0.2620 0.4853 0.103 Uiso 1 1 calc R . .
C11 C -0.0685(5) 0.1236(8) 0.4753(4) 0.101(2) Uani 1 1 d . . .
H12 H -0.0997 0.1625 0.4211 0.121 Uiso 1 1 calc R . .
H13 H -0.0614 0.0434 0.4550 0.121 Uiso 1 1 calc R . .
N3 N -0.1157(2) 0.1285(4) 0.5713(3) 0.0614(10) Uani 1 1 d . . .
C12 C -0.1549(4) 0.2370(5) 0.5947(5) 0.0914(19) Uani 1 1 d . . .
H14 H -0.2109 0.2371 0.5656 0.110 Uiso 1 1 calc R . .
H15 H -0.1235 0.2986 0.5615 0.110 Uiso 1 1 calc R . .
C13 C -0.1604(3) 0.2612(5) 0.7069(6) 0.0802(15) Uani 1 1 d . . .
H16 H -0.2026 0.2125 0.7389 0.096 Uiso 1 1 calc R . .
H17 H -0.1752 0.3415 0.7187 0.096 Uiso 1 1 calc R . .
N4 N -0.0769(2) 0.2359(3) 0.7510(3) 0.0551(9) Uani 1 1 d . . .
C14 C -0.0384(3) 0.3091(4) 0.8057(4) 0.0601(12) Uani 1 1 d . . .
H18 H -0.0643 0.3800 0.8174 0.072 Uiso 1 1 calc R . .
C15 C 0.0438(3) 0.2905(4) 0.8521(3) 0.0536(11) Uani 1 1 d . . .
C16 C 0.0811(4) 0.3863(5) 0.9025(4) 0.0775(16) Uani 1 1 d . . .
H19 H 0.0540 0.4574 0.9055 0.093 Uiso 1 1 calc R . .
C17 C 0.1577(4) 0.3712(6) 0.9462(4) 0.0806(17) Uani 1 1 d . . .
F2 F 0.1943(3) 0.4644(4) 0.9957(4) 0.1225(16) Uani 1 1 d . . .
C18 C 0.1999(4) 0.2672(6) 0.9458(4) 0.0833(17) Uani 1 1 d . . .
H20 H 0.2519 0.2603 0.9776 0.100 Uiso 1 1 calc R . .
C19 C 0.1635(3) 0.1735(5) 0.8974(4) 0.0661(12) Uani 1 1 d . . .
H21 H 0.1912 0.1027 0.8968 0.079 Uiso 1 1 calc R . .
C20 C 0.0847(3) 0.1834(4) 0.8488(3) 0.0508(10) Uani 1 1 d . . .
O2 O 0.0528(2) 0.0907(3) 0.8040(3) 0.0551(8) Uani 1 1 d . . .
Fe1 Fe -0.03052(3) 0.07753(4) 0.69837(5) 0.04372(16) Uani 1 1 d . . .
P1 P 0.12878(9) 0.49068(13) 0.58030(13) 0.0720(4) Uani 1 1 d . . .
F3 F 0.0324(2) 0.4641(5) 0.5921(6) 0.154(2) Uani 1 1 d . . .
F4 F 0.1455(3) 0.3722(4) 0.6333(6) 0.171(3) Uani 1 1 d . . .
F5 F 0.2240(2) 0.5195(4) 0.5766(6) 0.149(2) Uani 1 1 d . . .
F6 F 0.1095(3) 0.6118(4) 0.5309(5) 0.1327(16) Uani 1 1 d . . .
F7 F 0.1206(4) 0.5543(6) 0.6874(5) 0.166(2) Uani 1 1 d . . .
F8 F 0.1303(7) 0.4355(6) 0.4774(6) 0.227(4) Uani 1 1 d . . .
H23 H -0.146(3) 0.076(4) 0.563(4) 0.062(16) 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
O1 C1 1.314(6) . ?
O1 Fe1 1.902(3) . ?
C1 C2 1.398(6) . ?
C1 C6 1.405(6) . ?
C2 C3 1.375(7) . ?
C2 H1 0.9300 . ?
C3 C4 1.360(9) . ?
C3 H2 0.9300 . ?
C4 F1 1.351(6) . ?
C4 C5 1.354(8) . ?
C5 C6 1.409(6) . ?
C5 H3 0.9300 . ?
C6 C7 1.440(7) . ?
C7 N1 1.286(6) . ?
C7 H4 0.9300 . ?
N1 C8 1.479(7) . ?
N1 Fe1 2.110(4) . ?
C8 C9 1.487(8) . ?
C8 H5 0.9700 . ?
C8 H6 0.9700 . ?
C9 N2 1.448(6) . ?
C9 H7 0.9700 . ?
C9 H8 0.9700 . ?
N2 C10 1.474(7) . ?
N2 Fe1 2.184(4) . ?
N2 H9 0.89(7) . ?
C10 C11 1.478(10) . ?
C10 H10 0.9700 . ?
C10 H11 0.9700 . ?
C11 N3 1.451(8) . ?
C11 H12 0.9700 . ?
C11 H13 0.9700 . ?
N3 C12 1.432(7) . ?
N3 Fe1 2.211(4) . ?
N3 H23 0.79(5) . ?
C12 C13 1.478(9) . ?
C12 H14 0.9700 . ?
C12 H15 0.9700 . ?
C13 N4 1.479(6) . ?
C13 H16 0.9700 . ?
C13 H17 0.9700 . ?
N4 C14 1.262(6) . ?
N4 Fe1 2.087(4) . ?
C14 C15 1.459(7) . ?
C14 H18 0.9300 . ?
C15 C20 1.400(6) . ?
C15 C16 1.414(7) . ?
C16 C17 1.359(9) . ?
C16 H19 0.9300 . ?
C17 C18 1.379(9) . ?
C17 F2 1.382(6) . ?
C18 C19 1.378(8) . ?
C18 H20 0.9300 . ?
C19 C20 1.412(7) . ?
C19 H21 0.9300 . ?
C20 O2 1.320(5) . ?
O2 Fe1 1.911(3) . ?
P1 F8 1.473(6) . ?
P1 F4 1.553(5) . ?
P1 F5 1.558(4) . ?
P1 F6 1.568(5) . ?
P1 F7 1.570(6) . ?
P1 F3 1.578(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 O1 Fe1 133.5(3) . . ?
O1 C1 C2 118.5(4) . . ?
O1 C1 C6 123.3(4) . . ?
C2 C1 C6 118.1(4) . . ?
C3 C2 C1 120.7(5) . . ?
C3 C2 H1 119.7 . . ?
C1 C2 H1 119.7 . . ?
C4 C3 C2 120.2(5) . . ?
C4 C3 H2 119.9 . . ?
C2 C3 H2 119.9 . . ?
F1 C4 C5 120.0(6) . . ?
F1 C4 C3 118.4(6) . . ?
C5 C4 C3 121.7(5) . . ?
C4 C5 C6 119.4(5) . . ?
C4 C5 H3 120.3 . . ?
C6 C5 H3 120.3 . . ?
C1 C6 C5 119.8(4) . . ?
C1 C6 C7 122.7(4) . . ?
C5 C6 C7 117.2(4) . . ?
N1 C7 C6 126.1(4) . . ?
N1 C7 H4 117.0 . . ?
C6 C7 H4 117.0 . . ?
C7 N1 C8 118.7(4) . . ?
C7 N1 Fe1 125.8(3) . . ?
C8 N1 Fe1 115.5(3) . . ?
N1 C8 C9 109.1(5) . . ?
N1 C8 H5 109.9 . . ?
C9 C8 H5 109.9 . . ?
N1 C8 H6 109.9 . . ?
C9 C8 H6 109.9 . . ?
H5 C8 H6 108.3 . . ?
N2 C9 C8 110.3(5) . . ?
N2 C9 H7 109.6 . . ?
C8 C9 H7 109.6 . . ?
N2 C9 H8 109.6 . . ?
C8 C9 H8 109.6 . . ?
H7 C9 H8 108.1 . . ?
C9 N2 C10 117.8(5) . . ?
C9 N2 Fe1 106.5(3) . . ?
C10 N2 Fe1 112.5(3) . . ?
C9 N2 H9 104(4) . . ?
C10 N2 H9 116(5) . . ?
Fe1 N2 H9 97(5) . . ?
N2 C10 C11 111.7(5) . . ?
N2 C10 H10 109.3 . . ?
C11 C10 H10 109.3 . . ?
N2 C10 H11 109.3 . . ?
C11 C10 H11 109.3 . . ?
H10 C10 H11 107.9 . . ?
N3 C11 C10 111.9(5) . . ?
N3 C11 H12 109.2 . . ?
C10 C11 H12 109.2 . . ?
N3 C11 H13 109.2 . . ?
C10 C11 H13 109.2 . . ?
H12 C11 H13 107.9 . . ?
C12 N3 C11 116.2(6) . . ?
C12 N3 Fe1 110.2(3) . . ?
C11 N3 Fe1 107.5(3) . . ?
C12 N3 H23 116(4) . . ?
C11 N3 H23 100(4) . . ?
Fe1 N3 H23 106(4) . . ?
N3 C12 C13 113.5(5) . . ?
N3 C12 H14 108.9 . . ?
C13 C12 H14 108.9 . . ?
N3 C12 H15 108.9 . . ?
C13 C12 H15 108.9 . . ?
H14 C12 H15 107.7 . . ?
C12 C13 N4 106.6(4) . . ?
C12 C13 H16 110.4 . . ?
N4 C13 H16 110.4 . . ?
C12 C13 H17 110.4 . . ?
N4 C13 H17 110.4 . . ?
H16 C13 H17 108.6 . . ?
C14 N4 C13 121.5(4) . . ?
C14 N4 Fe1 126.6(3) . . ?
C13 N4 Fe1 111.6(3) . . ?
N4 C14 C15 124.7(4) . . ?
N4 C14 H18 117.6 . . ?
C15 C14 H18 117.6 . . ?
C20 C15 C16 120.5(5) . . ?
C20 C15 C14 122.5(4) . . ?
C16 C15 C14 116.9(5) . . ?
C17 C16 C15 118.1(6) . . ?
C17 C16 H19 121.0 . . ?
C15 C16 H19 121.0 . . ?
C16 C17 C18 123.4(5) . . ?
C16 C17 F2 118.3(7) . . ?
C18 C17 F2 118.2(6) . . ?
C19 C18 C17 118.7(5) . . ?
C19 C18 H20 120.7 . . ?
C17 C18 H20 120.7 . . ?
C18 C19 C20 120.9(5) . . ?
C18 C19 H21 119.5 . . ?
C20 C19 H21 119.5 . . ?
O2 C20 C15 123.4(4) . . ?
O2 C20 C19 118.2(4) . . ?
C15 C20 C19 118.4(4) . . ?
C20 O2 Fe1 130.2(3) . . ?
O1 Fe1 O2 103.55(15) . . ?
O1 Fe1 N4 95.93(14) . . ?
O2 Fe1 N4 86.90(14) . . ?
O1 Fe1 N1 87.67(15) . . ?
O2 Fe1 N1 96.68(15) . . ?
N4 Fe1 N1 174.21(17) . . ?
O1 Fe1 N2 160.14(16) . . ?
O2 Fe1 N2 90.91(15) . . ?
N4 Fe1 N2 98.42(16) . . ?
N1 Fe1 N2 77.04(16) . . ?
O1 Fe1 N3 91.71(16) . . ?
O2 Fe1 N3 159.46(15) . . ?
N4 Fe1 N3 77.80(15) . . ?
N1 Fe1 N3 97.61(17) . . ?
N2 Fe1 N3 78.05(18) . . ?
F8 P1 F4 90.7(5) . . ?
F8 P1 F5 92.8(5) . . ?
F4 P1 F5 91.9(3) . . ?
F8 P1 F6 91.3(5) . . ?
F4 P1 F6 177.5(4) . . ?
F5 P1 F6 89.4(3) . . ?
F8 P1 F7 175.5(5) . . ?
F4 P1 F7 92.3(4) . . ?
F5 P1 F7 90.5(4) . . ?
F6 P1 F7 85.6(4) . . ?
F8 P1 F3 91.1(5) . . ?
F4 P1 F3 87.3(3) . . ?
F5 P1 F3 176.0(4) . . ?
F6 P1 F3 91.2(3) . . ?
F7 P1 F3 85.7(4) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.407
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.052
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_p21n
_database_code_depnum_ccdc_archive 'CCDC 2090173'
loop_
_audit_author_name
_audit_author_address
'Zongmei Yu'
;Nanjing University of Post and Telecommunication
China
;
_audit_update_record             
;
2021-06-16 deposited with the CCDC.	2021-10-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H44 F4 Fe2 I2 N8 O4'
_chemical_formula_weight         1142.33

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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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                   18.505(10)
_cell_length_b                   13.077(7)
_cell_length_c                   18.918(10)
_cell_angle_alpha                90
_cell_angle_beta                 112.541(12)
_cell_angle_gamma                90
_cell_volume                     4228(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    9687
_cell_measurement_theta_min      2.69
_cell_measurement_theta_max      28.27

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.794
_exptl_crystal_F_000             2264
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    2.216
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.734
_exptl_absorpt_correction_T_max  0.838
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12988
_diffrn_reflns_av_unetI/netI     0.0659
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.331
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.983
_reflns_number_total             7321
_reflns_number_gt                5804
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0411P)²+11.1829P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7321
_refine_ls_number_parameters     557
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0414
_refine_ls_wR_factor_ref         0.1137
_refine_ls_wR_factor_gt          0.1031
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_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 0.18612(4) 0.18954(5) 0.72374(4) 0.01640(17) Uani 1 1 d . . . . .
O1 O 0.19202(19) 0.1366(3) 0.8187(2) 0.0224(8) Uani 1 1 d . . . . .
C1 C 0.2571(3) 0.1210(4) 0.8808(3) 0.0203(11) Uani 1 1 d . . . . .
C2 C 0.2497(3) 0.0702(4) 0.9440(3) 0.0234(12) Uani 1 1 d . . . . .
H1 H 0.1991 0.0538 0.9424 0.028 Uiso 1 1 calc R U . . .
C3 C 0.3148(3) 0.0441(4) 1.0081(3) 0.0248(12) Uani 1 1 d . . . . .
H2 H 0.3093 0.0102 1.0501 0.030 Uiso 1 1 calc R U . . .
C4 C 0.3886(3) 0.0689(4) 1.0094(3) 0.0235(12) Uani 1 1 d . . . . .
F1 F 0.45358(18) 0.0399(3) 1.07252(18) 0.0350(8) Uani 1 1 d . . . . .
C5 C 0.3993(3) 0.1237(4) 0.9528(3) 0.0230(11) Uani 1 1 d . . . . .
H3 H 0.4505 0.1420 0.9570 0.028 Uiso 1 1 calc R U . . .
C6 C 0.3329(3) 0.1530(4) 0.8873(3) 0.0188(11) Uani 1 1 d . . . . .
C7 C 0.3448(3) 0.2206(4) 0.8328(3) 0.0202(11) Uani 1 1 d . . . . .
H4 H 0.3968 0.2426 0.8432 0.024 Uiso 1 1 calc R U . . .
N1 N 0.2904(2) 0.2539(3) 0.7708(2) 0.0167(9) Uani 1 1 d . . . . .
C8 C 0.3117(3) 0.3236(4) 0.7196(3) 0.0220(11) Uani 1 1 d . . . . .
H5 H 0.3684 0.3186 0.7306 0.026 Uiso 1 1 calc R U . . .
H6 H 0.2994 0.3953 0.7275 0.026 Uiso 1 1 calc R U . . .
C9 C 0.2644(3) 0.2906(4) 0.6378(3) 0.0234(12) Uani 1 1 d . . . . .
H7 H 0.2657 0.3446 0.6016 0.028 Uiso 1 1 calc R U . . .
H8 H 0.2865 0.2271 0.6258 0.028 Uiso 1 1 calc R U . . .
N2 N 0.1813(2) 0.2725(3) 0.6307(3) 0.0193(9) Uani 1 1 d . . . . .
H9 H 0.158(3) 0.237(4) 0.588(3) 0.021(15) Uiso 1 1 d . . . . .
C10 C 0.1359(3) 0.3706(4) 0.6226(3) 0.0219(11) Uani 1 1 d . . . . .
H10 H 0.0821 0.3619 0.5839 0.026 Uiso 1 1 calc R U . . .
H11 H 0.1615 0.4263 0.6054 0.026 Uiso 1 1 calc R U . . .
C11 C 0.1329(3) 0.3982(4) 0.7006(3) 0.0249(12) Uani 1 1 d . . . . .
H12 H 0.1836 0.4275 0.7349 0.030 Uiso 1 1 calc R U . . .
H13 H 0.0914 0.4495 0.6938 0.030 Uiso 1 1 calc R U . . .
N3 N 0.1161(3) 0.3029(3) 0.7342(3) 0.0201(9) Uani 1 1 d . . . . .
H14 H 0.126(3) 0.313(4) 0.782(3) 0.023(15) Uiso 1 1 d . . . . .
C12 C 0.0320(3) 0.2743(4) 0.6976(3) 0.0249(12) Uani 1 1 d . . . . .
H15 H 0.0103 0.2963 0.6433 0.030 Uiso 1 1 calc R U . . .
H16 H 0.0017 0.3077 0.7244 0.030 Uiso 1 1 calc R U . . .
C13 C 0.0272(3) 0.1584(4) 0.7028(3) 0.0226(11) Uani 1 1 d . . . . .
H17 H 0.0378 0.1372 0.7561 0.027 Uiso 1 1 calc R U . . .
H18 H -0.0253 0.1335 0.6694 0.027 Uiso 1 1 calc R U . . .
N4 N 0.0871(2) 0.1175(3) 0.6774(2) 0.0193(9) Uani 1 1 d . . . . .
C14 C 0.0713(3) 0.0398(4) 0.6306(3) 0.0214(11) Uani 1 1 d . . . . .
H19 H 0.0198 0.0125 0.6122 0.026 Uiso 1 1 calc R U . . .
C15 C 0.1286(3) -0.0071(4) 0.6052(3) 0.0209(11) Uani 1 1 d . . . . .
C16 C 0.1000(3) -0.0791(4) 0.5447(3) 0.0230(11) Uani 1 1 d . . . . .
H20 H 0.0461 -0.0969 0.5231 0.028 Uiso 1 1 calc R U . . .
C17 C 0.1527(3) -0.1227(4) 0.5179(3) 0.0225(11) Uani 1 1 d . . . . .
F2 F 0.12510(19) -0.1894(2) 0.45698(19) 0.0331(8) Uani 1 1 d . . . . .
C18 C 0.2327(3) -0.1028(4) 0.5497(3) 0.0257(12) Uani 1 1 d . . . . .
H21 H 0.2675 -0.1360 0.5310 0.031 Uiso 1 1 calc R U . . .
C19 C 0.2604(3) -0.0329(4) 0.6097(3) 0.0204(11) Uani 1 1 d . . . . .
H22 H 0.3149 -0.0191 0.6324 0.025 Uiso 1 1 calc R U . . .
C20 C 0.2090(3) 0.0183(4) 0.6378(3) 0.0197(11) Uani 1 1 d . . . . .
O2 O 0.24065(19) 0.0838(3) 0.6955(2) 0.0226(8) Uani 1 1 d . . . . .
Fe2 Fe -0.22661(4) 0.35676(6) 0.78840(4) 0.01850(17) Uani 1 1 d . . . . .
O3 O -0.3298(2) 0.4067(3) 0.7689(2) 0.0260(8) Uani 1 1 d . . . . .
C21 C -0.3976(3) 0.4081(4) 0.7096(3) 0.0210(11) Uani 1 1 d . . . . .
C22 C -0.4645(3) 0.4475(4) 0.7190(3) 0.0265(12) Uani 1 1 d . . . . .
H23 H -0.4612 0.4668 0.7685 0.032 Uiso 1 1 calc R U . . .
C23 C -0.5340(3) 0.4583(5) 0.6578(3) 0.0328(14) Uani 1 1 d . . . . .
H24 H -0.5786 0.4846 0.6649 0.039 Uiso 1 1 calc R U . . .
C24 C -0.5389(3) 0.4305(5) 0.5848(3) 0.0371(15) Uani 1 1 d . . . . .
F3 F -0.6085(2) 0.4437(4) 0.5237(2) 0.0630(13) Uani 1 1 d . . . . .
C25 C -0.4775(3) 0.3867(4) 0.5724(3) 0.0309(13) Uani 1 1 d . . . . .
H25 H -0.4831 0.3653 0.5226 0.037 Uiso 1 1 calc R U . . .
C26 C -0.4057(3) 0.3740(4) 0.6352(3) 0.0224(11) Uani 1 1 d . . . . .
C27 C -0.3432(3) 0.3206(4) 0.6212(3) 0.0290(13) Uani 1 1 d . . . . .
H26 H -0.3533 0.2980 0.5706 0.035 Uiso 1 1 calc R U . . .
N5 N -0.2754(3) 0.3024(4) 0.6730(3) 0.0274(11) Uani 1 1 d . . . . .
C28 C -0.2168(4) 0.2473(5) 0.6513(4) 0.0400(16) Uani 1 1 d . . . . .
H27 H -0.1776 0.2955 0.6467 0.048 Uiso 1 1 calc R U . . .
H28 H -0.2426 0.2115 0.6018 0.048 Uiso 1 1 calc R U . . .
C29 C -0.1793(4) 0.1726(5) 0.7142(3) 0.0377(15) Uani 1 1 d . . . . .
H29 H -0.1348 0.1392 0.7067 0.045 Uiso 1 1 calc R U . . .
H30 H -0.2175 0.1190 0.7129 0.045 Uiso 1 1 calc R U . . .
N6 N -0.1504(3) 0.2254(4) 0.7909(3) 0.0256(10) Uani 1 1 d . . . . .
H31 H -0.103(3) 0.249(4) 0.801(3) 0.013(13) Uiso 1 1 d . . . . .
C30 C -0.1447(3) 0.1523(4) 0.8529(3) 0.0271(12) Uani 1 1 d . . . . .
H32 H -0.1036 0.1748 0.9017 0.033 Uiso 1 1 calc R U . . .
H33 H -0.1306 0.0835 0.8404 0.033 Uiso 1 1 calc R U . . .
C31 C -0.2240(3) 0.1479(4) 0.8609(3) 0.0297(13) Uani 1 1 d . . . . .
H34 H -0.2639 0.1176 0.8143 0.036 Uiso 1 1 calc R U . . .
H35 H -0.2200 0.1050 0.9053 0.036 Uiso 1 1 calc R U . . .
N7 N -0.2465(3) 0.2529(3) 0.8718(2) 0.0212(9) Uani 1 1 d . . . . .
H36 H -0.296(3) 0.259(4) 0.860(3) 0.013(13) Uiso 1 1 d . . . . .
C32 C -0.2056(3) 0.2913(4) 0.9517(3) 0.0262(12) Uani 1 1 d . . . . .
H37 H -0.1508 0.2665 0.9728 0.031 Uiso 1 1 calc R U . . .
H38 H -0.2322 0.2657 0.9847 0.031 Uiso 1 1 calc R U . . .
C33 C -0.2069(3) 0.4072(4) 0.9503(3) 0.0271(12) Uani 1 1 d . . . . .
H39 H -0.2610 0.4327 0.9361 0.032 Uiso 1 1 calc R U . . .
H40 H -0.1741 0.4349 1.0012 0.032 Uiso 1 1 calc R U . . .
N8 N -0.1754(2) 0.4391(3) 0.8925(2) 0.0205(9) Uani 1 1 d . . . . .
C34 C -0.1197(3) 0.5048(4) 0.9118(3) 0.0239(12) Uani 1 1 d . . . . .
H41 H -0.1014 0.5312 0.9625 0.029 Uiso 1 1 calc R U . . .
C35 C -0.0827(3) 0.5415(4) 0.8611(3) 0.0223(11) Uani 1 1 d . . . . .
C36 C -0.0188(3) 0.6090(4) 0.8922(3) 0.0300(13) Uani 1 1 d . . . . .
H42 H -0.0021 0.6301 0.9441 0.036 Uiso 1 1 calc R U . . .
C37 C 0.0190(3) 0.6439(5) 0.8475(3) 0.0316(13) Uani 1 1 d . . . . .
F4 F 0.0825(2) 0.7073(3) 0.8778(2) 0.0428(9) Uani 1 1 d . . . . .
C38 C -0.0050(3) 0.6166(5) 0.7703(3) 0.0332(14) Uani 1 1 d . . . . .
H43 H 0.0216 0.6426 0.7400 0.040 Uiso 1 1 calc R U . . .
C39 C -0.0678(3) 0.5514(5) 0.7389(3) 0.0304(13) Uani 1 1 d . . . . .
H44 H -0.0849 0.5333 0.6864 0.036 Uiso 1 1 calc R U . . .
C40 C -0.1071(3) 0.5114(4) 0.7836(3) 0.0228(11) Uani 1 1 d . . . . .
O4 O -0.1675(2) 0.4482(3) 0.7506(2) 0.0279(9) Uani 1 1 d . . . . .
I1 I 0.05304(2) 0.29914(3) 0.90493(2) 0.02743(12) Uani 1 1 d . . . . .
I2 I 0.08129(2) 0.21188(3) 0.42959(2) 0.02776(12) Uani 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 1.888(4) . ?
Fe1 O2 1.904(4) . ?
Fe1 N4 1.945(4) . ?
Fe1 N1 1.976(4) . ?
Fe1 N3 2.028(4) . ?
Fe1 N2 2.040(4) . ?
O1 C1 1.337(6) . ?
C1 C2 1.419(7) . ?
C1 C6 1.424(7) . ?
C2 C3 1.384(7) . ?
C2 H1 0.9500 . ?
C3 C4 1.395(7) . ?
C3 H2 0.9500 . ?
C4 C5 1.366(7) . ?
C4 F1 1.384(6) . ?
C5 C6 1.422(7) . ?
C5 H3 0.9500 . ?
C6 C7 1.438(7) . ?
C7 N1 1.294(7) . ?
C7 H4 0.9500 . ?
N1 C8 1.490(6) . ?
C8 C9 1.519(7) . ?
C8 H5 0.9900 . ?
C8 H6 0.9900 . ?
C9 N2 1.510(7) . ?
C9 H7 0.9900 . ?
C9 H8 0.9900 . ?
N2 C10 1.509(6) . ?
N2 H9 0.89(6) . ?
C10 C11 1.540(7) . ?
C10 H10 0.9900 . ?
C10 H11 0.9900 . ?
C11 N3 1.486(7) . ?
C11 H12 0.9900 . ?
C11 H13 0.9900 . ?
N3 C12 1.488(7) . ?
N3 H14 0.85(6) . ?
C12 C13 1.524(7) . ?
C12 H15 0.9900 . ?
C12 H16 0.9900 . ?
C13 N4 1.467(6) . ?
C13 H17 0.9900 . ?
C13 H18 0.9900 . ?
N4 C14 1.305(7) . ?
C14 C15 1.457(7) . ?
C14 H19 0.9500 . ?
C15 C20 1.415(7) . ?
C15 C16 1.419(7) . ?
C16 C17 1.383(8) . ?
C16 H20 0.9500 . ?
C17 F2 1.378(6) . ?
C17 C18 1.392(8) . ?
C18 C19 1.394(7) . ?
C18 H21 0.9500 . ?
C19 C20 1.421(7) . ?
C19 H22 0.9500 . ?
C20 O2 1.334(6) . ?
Fe2 O3 1.916(4) . ?
Fe2 O4 1.933(4) . ?
Fe2 N8 2.123(4) . ?
Fe2 N5 2.139(5) . ?
Fe2 N6 2.211(5) . ?
Fe2 N7 2.217(5) . ?
O3 C21 1.324(6) . ?
C21 C22 1.414(7) . ?
C21 C26 1.428(7) . ?
C22 C23 1.369(8) . ?
C22 H23 0.9500 . ?
C23 C24 1.396(8) . ?
C23 H24 0.9500 . ?
C24 C25 1.371(8) . ?
C24 F3 1.372(6) . ?
C25 C26 1.412(8) . ?
C25 H25 0.9500 . ?
C26 C27 1.460(7) . ?
C27 N5 1.284(7) . ?
C27 H26 0.9500 . ?
N5 C28 1.483(7) . ?
C28 C29 1.490(9) . ?
C28 H27 0.9900 . ?
C28 H28 0.9900 . ?
C29 N6 1.508(7) . ?
C29 H29 0.9900 . ?
C29 H30 0.9900 . ?
N6 C30 1.485(7) . ?
N6 H31 0.89(5) . ?
C30 C31 1.532(7) . ?
C30 H32 0.9900 . ?
C30 H33 0.9900 . ?
C31 N7 1.472(7) . ?
C31 H34 0.9900 . ?
C31 H35 0.9900 . ?
N7 C32 1.494(7) . ?
N7 H36 0.85(5) . ?
C32 C33 1.516(8) . ?
C32 H37 0.9900 . ?
C32 H38 0.9900 . ?
C33 N8 1.481(7) . ?
C33 H39 0.9900 . ?
C33 H40 0.9900 . ?
N8 C34 1.283(7) . ?
C34 C35 1.458(7) . ?
C34 H41 0.9500 . ?
C35 C36 1.411(8) . ?
C35 C40 1.414(7) . ?
C36 C37 1.366(8) . ?
C36 H42 0.9500 . ?
C37 F4 1.373(6) . ?
C37 C38 1.399(8) . ?
C38 C39 1.379(8) . ?
C38 H43 0.9500 . ?
C39 C40 1.410(8) . ?
C39 H44 0.9500 . ?
C40 O4 1.336(6) . ?

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 O2 99.01(16) . . ?
O1 Fe1 N4 87.24(16) . . ?
O2 Fe1 N4 91.78(17) . . ?
O1 Fe1 N1 92.15(16) . . ?
O2 Fe1 N1 84.53(16) . . ?
N4 Fe1 N1 176.12(18) . . ?
O1 Fe1 N3 88.92(17) . . ?
O2 Fe1 N3 170.06(17) . . ?
N4 Fe1 N3 82.57(18) . . ?
N1 Fe1 N3 101.25(18) . . ?
O1 Fe1 N2 169.37(17) . . ?
O2 Fe1 N2 89.84(17) . . ?
N4 Fe1 N2 98.43(18) . . ?
N1 Fe1 N2 82.78(17) . . ?
N3 Fe1 N2 82.95(18) . . ?
C1 O1 Fe1 126.6(3) . . ?
O1 C1 C2 117.9(4) . . ?
O1 C1 C6 123.8(5) . . ?
C2 C1 C6 118.3(5) . . ?
C3 C2 C1 121.4(5) . . ?
C3 C2 H1 119.3 . . ?
C1 C2 H1 119.3 . . ?
C2 C3 C4 118.4(5) . . ?
C2 C3 H2 120.8 . . ?
C4 C3 H2 120.8 . . ?
C5 C4 F1 118.7(5) . . ?
C5 C4 C3 122.9(5) . . ?
F1 C4 C3 118.3(5) . . ?
C4 C5 C6 119.1(5) . . ?
C4 C5 H3 120.4 . . ?
C6 C5 H3 120.4 . . ?
C5 C6 C1 119.4(5) . . ?
C5 C6 C7 118.1(4) . . ?
C1 C6 C7 122.4(5) . . ?
N1 C7 C6 125.3(5) . . ?
N1 C7 H4 117.4 . . ?
C6 C7 H4 117.4 . . ?
C7 N1 C8 119.2(4) . . ?
C7 N1 Fe1 123.4(3) . . ?
C8 N1 Fe1 115.1(3) . . ?
N1 C8 C9 107.2(4) . . ?
N1 C8 H5 110.3 . . ?
C9 C8 H5 110.3 . . ?
N1 C8 H6 110.3 . . ?
C9 C8 H6 110.3 . . ?
H5 C8 H6 108.5 . . ?
N2 C9 C8 107.8(4) . . ?
N2 C9 H7 110.2 . . ?
C8 C9 H7 110.2 . . ?
N2 C9 H8 110.2 . . ?
C8 C9 H8 110.2 . . ?
H7 C9 H8 108.5 . . ?
C10 N2 C9 112.6(4) . . ?
C10 N2 Fe1 112.3(3) . . ?
C9 N2 Fe1 107.5(3) . . ?
C10 N2 H9 107(4) . . ?
C9 N2 H9 106(4) . . ?
Fe1 N2 H9 111(4) . . ?
N2 C10 C11 109.0(4) . . ?
N2 C10 H10 109.9 . . ?
C11 C10 H10 109.9 . . ?
N2 C10 H11 109.9 . . ?
C11 C10 H11 109.9 . . ?
H10 C10 H11 108.3 . . ?
N3 C11 C10 107.6(4) . . ?
N3 C11 H12 110.2 . . ?
C10 C11 H12 110.2 . . ?
N3 C11 H13 110.2 . . ?
C10 C11 H13 110.2 . . ?
H12 C11 H13 108.5 . . ?
C11 N3 C12 111.4(4) . . ?
C11 N3 Fe1 109.0(3) . . ?
C12 N3 Fe1 111.4(3) . . ?
C11 N3 H14 109(4) . . ?
C12 N3 H14 107(4) . . ?
Fe1 N3 H14 109(4) . . ?
N3 C12 C13 107.2(4) . . ?
N3 C12 H15 110.3 . . ?
C13 C12 H15 110.3 . . ?
N3 C12 H16 110.3 . . ?
C13 C12 H16 110.3 . . ?
H15 C12 H16 108.5 . . ?
N4 C13 C12 105.7(4) . . ?
N4 C13 H17 110.6 . . ?
C12 C13 H17 110.6 . . ?
N4 C13 H18 110.6 . . ?
C12 C13 H18 110.6 . . ?
H17 C13 H18 108.7 . . ?
C14 N4 C13 120.3(4) . . ?
C14 N4 Fe1 127.6(4) . . ?
C13 N4 Fe1 112.1(3) . . ?
N4 C14 C15 123.4(5) . . ?
N4 C14 H19 118.3 . . ?
C15 C14 H19 118.3 . . ?
C20 C15 C16 120.8(5) . . ?
C20 C15 C14 122.3(5) . . ?
C16 C15 C14 116.9(5) . . ?
C17 C16 C15 118.2(5) . . ?
C17 C16 H20 120.9 . . ?
C15 C16 H20 120.9 . . ?
F2 C17 C16 118.7(5) . . ?
F2 C17 C18 118.2(5) . . ?
C16 C17 C18 123.2(5) . . ?
C17 C18 C19 118.2(5) . . ?
C17 C18 H21 120.9 . . ?
C19 C18 H21 120.9 . . ?
C18 C19 C20 121.6(5) . . ?
C18 C19 H22 119.2 . . ?
C20 C19 H22 119.2 . . ?
O2 C20 C15 124.4(5) . . ?
O2 C20 C19 117.5(4) . . ?
C15 C20 C19 118.0(5) . . ?
C20 O2 Fe1 125.6(3) . . ?
O3 Fe2 O4 112.48(17) . . ?
O3 Fe2 N8 93.60(16) . . ?
O4 Fe2 N8 85.09(16) . . ?
O3 Fe2 N5 85.28(16) . . ?
O4 Fe2 N5 84.56(17) . . ?
N8 Fe2 N5 168.28(18) . . ?
O3 Fe2 N6 148.14(17) . . ?
O4 Fe2 N6 92.39(18) . . ?
N8 Fe2 N6 108.66(17) . . ?
N5 Fe2 N6 77.30(17) . . ?
O3 Fe2 N7 85.42(17) . . ?
O4 Fe2 N7 156.04(16) . . ?
N8 Fe2 N7 77.72(17) . . ?
N5 Fe2 N7 113.76(18) . . ?
N6 Fe2 N7 77.71(17) . . ?
C21 O3 Fe2 135.9(3) . . ?
O3 C21 C22 119.3(5) . . ?
O3 C21 C26 122.6(5) . . ?
C22 C21 C26 118.1(5) . . ?
C23 C22 C21 121.1(5) . . ?
C23 C22 H23 119.5 . . ?
C21 C22 H23 119.5 . . ?
C22 C23 C24 119.5(5) . . ?
C22 C23 H24 120.2 . . ?
C24 C23 H24 120.2 . . ?
C25 C24 F3 118.6(5) . . ?
C25 C24 C23 122.3(5) . . ?
F3 C24 C23 119.0(5) . . ?
C24 C25 C26 118.7(5) . . ?
C24 C25 H25 120.7 . . ?
C26 C25 H25 120.7 . . ?
C25 C26 C21 120.1(5) . . ?
C25 C26 C27 117.3(5) . . ?
C21 C26 C27 122.5(5) . . ?
N5 C27 C26 124.1(5) . . ?
N5 C27 H26 118.0 . . ?
C26 C27 H26 118.0 . . ?
C27 N5 C28 118.8(5) . . ?
C27 N5 Fe2 128.6(4) . . ?
C28 N5 Fe2 112.1(3) . . ?
N5 C28 C29 105.3(5) . . ?
N5 C28 H27 110.7 . . ?
C29 C28 H27 110.7 . . ?
N5 C28 H28 110.7 . . ?
C29 C28 H28 110.7 . . ?
H27 C28 H28 108.8 . . ?
C28 C29 N6 110.7(5) . . ?
C28 C29 H29 109.5 . . ?
N6 C29 H29 109.5 . . ?
C28 C29 H30 109.5 . . ?
N6 C29 H30 109.5 . . ?
H29 C29 H30 108.1 . . ?
C30 N6 C29 110.9(5) . . ?
C30 N6 Fe2 111.7(3) . . ?
C29 N6 Fe2 110.3(3) . . ?
C30 N6 H31 107(3) . . ?
C29 N6 H31 109(3) . . ?
Fe2 N6 H31 108(3) . . ?
N6 C30 C31 108.7(4) . . ?
N6 C30 H32 109.9 . . ?
C31 C30 H32 109.9 . . ?
N6 C30 H33 109.9 . . ?
C31 C30 H33 109.9 . . ?
H32 C30 H33 108.3 . . ?
N7 C31 C30 108.2(4) . . ?
N7 C31 H34 110.1 . . ?
C30 C31 H34 110.1 . . ?
N7 C31 H35 110.1 . . ?
C30 C31 H35 110.1 . . ?
H34 C31 H35 108.4 . . ?
C31 N7 C32 113.2(4) . . ?
C31 N7 Fe2 109.8(3) . . ?
C32 N7 Fe2 110.8(3) . . ?
C31 N7 H36 112(3) . . ?
C32 N7 H36 109(3) . . ?
Fe2 N7 H36 102(3) . . ?
N7 C32 C33 108.6(4) . . ?
N7 C32 H37 110.0 . . ?
C33 C32 H37 110.0 . . ?
N7 C32 H38 110.0 . . ?
C33 C32 H38 110.0 . . ?
H37 C32 H38 108.3 . . ?
N8 C33 C32 106.7(4) . . ?
N8 C33 H39 110.4 . . ?
C32 C33 H39 110.4 . . ?
N8 C33 H40 110.4 . . ?
C32 C33 H40 110.4 . . ?
H39 C33 H40 108.6 . . ?
C34 N8 C33 118.6(4) . . ?
C34 N8 Fe2 128.9(4) . . ?
C33 N8 Fe2 112.3(3) . . ?
N8 C34 C35 124.2(5) . . ?
N8 C34 H41 117.9 . . ?
C35 C34 H41 117.9 . . ?
C36 C35 C40 119.4(5) . . ?
C36 C35 C34 117.5(5) . . ?
C40 C35 C34 123.1(5) . . ?
C37 C36 C35 119.8(5) . . ?
C37 C36 H42 120.1 . . ?
C35 C36 H42 120.1 . . ?
C36 C37 F4 120.2(5) . . ?
C36 C37 C38 121.8(5) . . ?
F4 C37 C38 118.0(5) . . ?
C39 C38 C37 119.1(5) . . ?
C39 C38 H43 120.5 . . ?
C37 C38 H43 120.5 . . ?
C38 C39 C40 120.9(5) . . ?
C38 C39 H44 119.5 . . ?
C40 C39 H44 119.5 . . ?
O4 C40 C39 118.7(5) . . ?
O4 C40 C35 122.3(5) . . ?
C39 C40 C35 119.0(5) . . ?
C40 O4 Fe2 134.5(3) . . ?

_refine_diff_density_max         1.093
_refine_diff_density_min         -0.902
_refine_diff_density_rms         0.131


_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_111
_database_code_depnum_ccdc_archive 'CCDC 2090171'
loop_
_audit_author_name
_audit_author_address
'zongmei yu'
;NJUPT
China
;
_audit_update_record             
;
2021-07-19 deposited with the CCDC.	2021-10-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H22 Cl F2 Fe N4 O6'
_chemical_formula_weight         543.71

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'
F F 0.0171 0.0103 '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'

_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                   19.049(7)
_cell_length_b                   12.722(5)
_cell_length_c                   19.512(7)
_cell_angle_alpha                90
_cell_angle_beta                 112.406(8)
_cell_angle_gamma                90
_cell_volume                     4372(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    104(2)
_cell_measurement_reflns_used    7630
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      24.99

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_F_000             2232
_exptl_transmission_factor_min   0.892
_exptl_transmission_factor_max   0.916
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.876
_shelx_estimated_absorpt_T_min   0.895
_shelx_estimated_absorpt_T_max   0.917
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      104(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13517
_diffrn_reflns_av_unetI/netI     0.0597
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.484
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             7630
_reflns_number_gt                6021
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0378P)²+12.5114P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7630
_refine_ls_number_parameters     629
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_gt           0.0545
_refine_ls_wR_factor_ref         0.1367
_refine_ls_wR_factor_gt          0.1263
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_restrained_S_all      1.150
_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 0.81740(3) 0.30882(5) 0.77489(3) 0.01896(15) Uani 1 1 d . . . . .
O1 O 0.81300(15) 0.3628(2) 0.68407(16) 0.0253(7) Uani 1 1 d . . . . .
C1 C 0.7511(2) 0.3777(3) 0.6233(2) 0.0224(9) Uani 1 1 d . . . . .
C2 C 0.7591(3) 0.4316(3) 0.5635(2) 0.0281(10) Uani 1 1 d . . . . .
H1 H 0.8082 0.4526 0.5669 0.034 Uiso 1 1 calc R U . . .
C3 C 0.6969(3) 0.4545(4) 0.5003(2) 0.0313(11) Uani 1 1 d . . . . .
H2 H 0.7030 0.4909 0.4604 0.038 Uiso 1 1 calc R U . . .
C4 C 0.6255(3) 0.4239(4) 0.4953(2) 0.0316(11) Uani 1 1 d . . . . .
C5 C 0.6142(2) 0.3671(3) 0.5500(2) 0.0268(10) Uani 1 1 d . . . . .
H3 H 0.5647 0.3451 0.5444 0.032 Uiso 1 1 calc R U . . .
F1 F 0.56378(17) 0.4489(2) 0.43289(15) 0.0492(8) Uani 1 1 d . . . . .
C6 C 0.6776(2) 0.3419(3) 0.6148(2) 0.0208(9) Uani 1 1 d . . . . .
C7 C 0.6644(2) 0.2742(3) 0.6679(2) 0.0215(9) Uani 1 1 d . . . . .
H4 H 0.6140 0.2504 0.6568 0.026 Uiso 1 1 calc R U . . .
N1 N 0.71593(18) 0.2439(3) 0.72922(19) 0.0209(7) Uani 1 1 d . . . . .
C8 C 0.6935(2) 0.1733(3) 0.7778(2) 0.0258(10) Uani 1 1 d . . . . .
H5 H 0.7048 0.0992 0.7703 0.031 Uiso 1 1 calc R U . . .
H6 H 0.6385 0.1799 0.7669 0.031 Uiso 1 1 calc R U . . .
C9 C 0.7395(2) 0.2077(3) 0.8561(2) 0.0267(10) Uani 1 1 d . . . . .
H7 H 0.7190 0.2745 0.8670 0.032 Uiso 1 1 calc R U . . .
H8 H 0.7367 0.1538 0.8916 0.032 Uiso 1 1 calc R U . . .
N2 N 0.8201(2) 0.2227(3) 0.8641(2) 0.0214(8) Uani 1 1 d . . . . .
H9 H 0.843(2) 0.260(4) 0.905(2) 0.022(12) Uiso 1 1 d . . . . .
C10 C 0.8629(3) 0.1218(3) 0.8716(2) 0.0266(10) Uani 1 1 d . . . . .
H10 H 0.8369 0.0651 0.8877 0.032 Uiso 1 1 calc R U . . .
H11 H 0.9148 0.1297 0.9097 0.032 Uiso 1 1 calc R U . . .
C11 C 0.8673(3) 0.0926(3) 0.7984(2) 0.0273(10) Uani 1 1 d . . . . .
H12 H 0.9074 0.0393 0.8061 0.033 Uiso 1 1 calc R U . . .
H13 H 0.8182 0.0627 0.7648 0.033 Uiso 1 1 calc R U . . .
N3 N 0.8848(2) 0.1886(3) 0.7658(2) 0.0245(8) Uani 1 1 d . . . . .
H14 H 0.875(3) 0.177(4) 0.723(3) 0.023(13) Uiso 1 1 d . . . . .
C12 C 0.9664(2) 0.2180(4) 0.8012(3) 0.0308(10) Uani 1 1 d . . . . .
H15 H 0.9956 0.1836 0.7750 0.037 Uiso 1 1 calc R U . . .
H16 H 0.9873 0.1946 0.8535 0.037 Uiso 1 1 calc R U . . .
C13 C 0.9729(2) 0.3370(4) 0.7973(2) 0.0260(10) Uani 1 1 d . . . . .
H17 H 1.0242 0.3609 0.8300 0.031 Uiso 1 1 calc R U . . .
H18 H 0.9631 0.3597 0.7459 0.031 Uiso 1 1 calc R U . . .
N4 N 0.91493(18) 0.3803(3) 0.82231(18) 0.0220(8) Uani 1 1 d . . . . .
C14 C 0.9304(2) 0.4575(3) 0.8680(2) 0.0222(9) Uani 1 1 d . . . . .
H19 H 0.9804 0.4857 0.8853 0.027 Uiso 1 1 calc R U . . .
C15 C 0.8761(2) 0.5042(3) 0.8946(2) 0.0221(9) Uani 1 1 d . . . . .
C16 C 0.9034(2) 0.5731(3) 0.9556(2) 0.0262(10) Uani 1 1 d . . . . .
H20 H 0.9558 0.5908 0.9770 0.031 Uiso 1 1 calc R U . . .
C17 C 0.8535(3) 0.6140(3) 0.9835(2) 0.0275(10) Uani 1 1 d . . . . .
F2 F 0.88047(17) 0.6768(2) 1.04510(14) 0.0395(7) Uani 1 1 d . . . . .
C18 C 0.7759(3) 0.5951(3) 0.9523(2) 0.0289(10) Uani 1 1 d . . . . .
H21 H 0.7426 0.6271 0.9720 0.035 Uiso 1 1 calc R U . . .
C19 C 0.7482(2) 0.5281(3) 0.8916(2) 0.0248(9) Uani 1 1 d . . . . .
H22 H 0.6953 0.5138 0.8699 0.030 Uiso 1 1 calc R U . . .
C20 C 0.7972(2) 0.4808(3) 0.8615(2) 0.0212(9) Uani 1 1 d . . . . .
O2 O 0.76630(15) 0.4185(2) 0.80286(15) 0.0230(6) Uani 1 1 d . . . . .
O3 O 0.32669(17) 0.1040(3) 0.71850(17) 0.0353(8) Uani 1 1 d . . . . .
C21 C 0.3907(2) 0.1032(3) 0.7766(2) 0.0246(9) Uani 1 1 d . . . . .
C22 C 0.4562(2) 0.0600(3) 0.7698(2) 0.0273(10) Uani 1 1 d . . . . .
H23 H 0.4539 0.0376 0.7226 0.033 Uiso 1 1 calc R U . . .
C23 C 0.5234(2) 0.0496(4) 0.8305(3) 0.0339(11) Uani 1 1 d . . . . .
H24 H 0.5671 0.0202 0.8256 0.041 Uiso 1 1 calc R U . . .
Fe2 Fe 0.22552(3) 0.14823(5) 0.70105(3) 0.02537(17) Uani 1 1 d . . . . .
C24 C 0.5256(3) 0.0831(4) 0.8985(3) 0.0414(13) Uani 1 1 d . . . . .
C25 C 0.4658(3) 0.1297(4) 0.9078(3) 0.0367(12) Uani 1 1 d . . . . .
H25 H 0.4702 0.1535 0.9554 0.044 Uiso 1 1 calc R U . . .
C26 C 0.3974(2) 0.1426(3) 0.8464(2) 0.0271(10) Uani 1 1 d . . . . .
C27 C 0.3374(3) 0.2022(4) 0.8560(3) 0.0426(13) Uani 1 1 d . . . . .
H26 H 0.3470 0.2295 0.9041 0.051 Uiso 1 1 calc R U . . .
F3 F 0.59211(17) 0.0698(3) 0.95892(18) 0.0707(12) Uani 1 1 d . . . . .
N5 N 0.2727(2) 0.2213(4) 0.8055(3) 0.0556(14) Uani 1 1 d . . . . .
C28 C 0.2212(4) 0.2872(7) 0.8252(4) 0.097(3) Uani 1 1 d D U . . .
H27 H 0.2076 0.2508 0.8633 0.117 Uiso 1 1 calc R U . . .
H28 H 0.2474 0.3534 0.8472 0.117 Uiso 1 1 calc R U . . .
C29 C 0.1561(5) 0.3109(8) 0.7659(4) 0.104(3) Uani 1 1 d D U . . .
H29 H 0.1542 0.3884 0.7610 0.125 Uiso 1 1 calc R U . . .
H30 H 0.1131 0.2903 0.7798 0.125 Uiso 1 1 calc R U . . .
N6 N 0.1406(2) 0.2695(4) 0.6942(3) 0.0411(11) Uani 1 1 d . . . . .
H31 H 0.095(4) 0.236(5) 0.679(3) 0.07(2) Uiso 1 1 d . . . . .
C30 C 0.1339(2) 0.3509(3) 0.6386(3) 0.0277(10) Uani 1 1 d . . . . .
H32 H 0.1208 0.4190 0.6552 0.033 Uiso 1 1 calc R U . . .
H33 H 0.0927 0.3320 0.5909 0.033 Uiso 1 1 calc R U . . .
C31 C 0.2086(2) 0.3610(3) 0.6276(3) 0.0290(10) Uani 1 1 d . . . . .
H34 H 0.2016 0.4059 0.5841 0.035 Uiso 1 1 calc R U . . .
H35 H 0.2474 0.3939 0.6718 0.035 Uiso 1 1 calc R U . . .
N7 N 0.2338(2) 0.2551(3) 0.6161(2) 0.0267(8) Uani 1 1 d . . . . .
H36 H 0.280(2) 0.253(3) 0.623(2) 0.015(10) Uiso 1 1 d . . . . .
C32 C 0.1927(3) 0.2121(4) 0.5405(2) 0.0320(11) Uani 1 1 d . . . . .
H37 H 0.2162 0.2383 0.5065 0.038 Uiso 1 1 calc R U . . .
H38 H 0.1391 0.2353 0.5215 0.038 Uiso 1 1 calc R U . . .
C33 C 0.1967(3) 0.0928(4) 0.5443(3) 0.0333(11) Uani 1 1 d . . . . .
H39 H 0.1633 0.0619 0.4963 0.040 Uiso 1 1 calc R U . . .
H40 H 0.2493 0.0685 0.5556 0.040 Uiso 1 1 calc R U . . .
N8 N 0.17135(19) 0.0616(3) 0.6031(2) 0.0252(8) Uani 1 1 d . . . . .
C34 C 0.1153(2) -0.0025(3) 0.5893(2) 0.0269(10) Uani 1 1 d . . . . .
H41 H 0.0930 -0.0294 0.5403 0.032 Uiso 1 1 calc R U . . .
C35 C 0.0835(2) -0.0369(3) 0.6416(2) 0.0253(9) Uani 1 1 d . . . . .
C36 C 0.0168(3) -0.0982(4) 0.6160(3) 0.0325(11) Uani 1 1 d . . . . .
H42 H -0.0059 -0.1168 0.5651 0.039 Uiso 1 1 calc R U . . .
C37 C -0.0150(3) -0.1306(4) 0.6637(3) 0.0344(11) Uani 1 1 d . . . . .
F4 F -0.08093(16) -0.1885(3) 0.63766(17) 0.0510(8) Uani 1 1 d . . . . .
C38 C 0.0168(3) -0.1076(4) 0.7387(3) 0.0435(13) Uani 1 1 d . . . . .
H43 H -0.0057 -0.1328 0.7714 0.052 Uiso 1 1 calc R U . . .
C39 C 0.0824(3) -0.0467(4) 0.7650(3) 0.0422(13) Uani 1 1 d . . . . .
H44 H 0.1044 -0.0297 0.8163 0.051 Uiso 1 1 calc R U . . .
C40 C 0.1168(3) -0.0100(3) 0.7175(3) 0.0330(11) Uani 1 1 d . . . . .
O4 O 0.1795(2) 0.0483(3) 0.74557(17) 0.0418(9) Uani 1 1 d . . . . .
Cl1 Cl 0.91925(6) 0.28879(9) 0.07002(6) 0.0303(3) Uani 1 1 d . . . . .
Cl2 Cl 0.93563(6) 0.20633(9) 0.58331(6) 0.0275(2) Uani 1 1 d . . . . .
O5 O 0.9620(3) 0.2964(4) 0.6273(3) 0.103(2) Uani 1 1 d . . . . .
O6 O 0.8674(2) 0.2290(5) 0.5237(2) 0.0880(18) Uani 1 1 d . . . . .
O7 O 0.9197(2) 0.1257(4) 0.6265(3) 0.0689(13) Uani 1 1 d . . . . .
O8 O 0.99276(19) 0.1730(3) 0.55596(19) 0.0391(8) Uani 1 1 d . . . . .
O9 O 0.8668(3) 0.2090(4) 0.0684(3) 0.0795(15) Uani 1 1 d . . . . .
O10 O 0.9391(2) 0.2834(3) 0.00622(19) 0.0488(10) Uani 1 1 d . . . . .
O11 O 0.9862(2) 0.2830(4) 0.1349(2) 0.0720(14) Uani 1 1 d . . . . .
O12 O 0.8866(3) 0.3904(4) 0.0717(3) 0.0746(14) Uani 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 1.873(3) . ?
Fe1 O2 1.897(3) . ?
Fe1 N4 1.955(3) . ?
Fe1 N1 1.974(3) . ?
Fe1 N2 2.042(3) . ?
Fe1 N3 2.048(4) . ?
O1 C1 1.329(5) . ?
C1 C2 1.410(6) . ?
C1 C6 1.422(6) . ?
C2 C3 1.377(6) . ?
C2 H1 0.9500 . ?
C3 C4 1.383(7) . ?
C3 H2 0.9500 . ?
C4 F1 1.369(5) . ?
C4 C5 1.372(7) . ?
C5 C6 1.412(6) . ?
C5 H3 0.9500 . ?
C6 C7 1.441(6) . ?
C7 N1 1.283(5) . ?
C7 H4 0.9500 . ?
N1 C8 1.482(5) . ?
C8 C9 1.508(6) . ?
C8 H5 0.9900 . ?
C8 H6 0.9900 . ?
C9 N2 1.496(5) . ?
C9 H7 0.9900 . ?
C9 H8 0.9900 . ?
N2 C10 1.497(5) . ?
N2 H9 0.89(5) . ?
C10 C11 1.508(6) . ?
C10 H10 0.9900 . ?
C10 H11 0.9900 . ?
C11 N3 1.473(6) . ?
C11 H12 0.9900 . ?
C11 H13 0.9900 . ?
N3 C12 1.488(6) . ?
N3 H14 0.79(5) . ?
C12 C13 1.523(6) . ?
C12 H15 0.9900 . ?
C12 H16 0.9900 . ?
C13 N4 1.473(5) . ?
C13 H17 0.9900 . ?
C13 H18 0.9900 . ?
N4 C14 1.283(5) . ?
C14 C15 1.450(6) . ?
C14 H19 0.9500 . ?
C15 C16 1.408(6) . ?
C15 C20 1.424(6) . ?
C16 C17 1.367(6) . ?
C16 H20 0.9500 . ?
C17 F2 1.369(5) . ?
C17 C18 1.388(6) . ?
C18 C19 1.390(6) . ?
C18 H21 0.9500 . ?
C19 C20 1.412(6) . ?
C19 H22 0.9500 . ?
C20 O2 1.331(5) . ?
O3 C21 1.311(5) . ?
O3 Fe2 1.910(3) . ?
C21 C26 1.410(6) . ?
C21 C22 1.415(6) . ?
C22 C23 1.379(6) . ?
C22 H23 0.9500 . ?
C23 C24 1.379(7) . ?
C23 H24 0.9500 . ?
Fe2 O4 1.928(3) . ?
Fe2 N8 2.104(4) . ?
Fe2 N5 2.105(4) . ?
Fe2 N7 2.196(4) . ?
Fe2 N6 2.202(4) . ?
C24 C25 1.357(7) . ?
C24 F3 1.373(5) . ?
C25 C26 1.404(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.441(6) . ?
C27 N5 1.274(6) . ?
C27 H26 0.9500 . ?
N5 C28 1.450(7) . ?
C28 C29 1.368(7) . ?
C28 H27 0.9900 . ?
C28 H28 0.9900 . ?
C29 N6 1.417(8) . ?
C29 H29 0.9900 . ?
C29 H30 0.9900 . ?
N6 C30 1.471(6) . ?
N6 H31 0.90(6) . ?
C30 C31 1.523(6) . ?
C30 H32 0.9900 . ?
C30 H33 0.9900 . ?
C31 N7 1.476(6) . ?
C31 H34 0.9900 . ?
C31 H35 0.9900 . ?
N7 C32 1.484(6) . ?
N7 H36 0.84(4) . ?
C32 C33 1.521(7) . ?
C32 H37 0.9900 . ?
C32 H38 0.9900 . ?
C33 N8 1.460(6) . ?
C33 H39 0.9900 . ?
C33 H40 0.9900 . ?
N8 C34 1.287(6) . ?
C34 C35 1.440(6) . ?
C34 H41 0.9500 . ?
C35 C36 1.410(6) . ?
C35 C40 1.411(6) . ?
C36 C37 1.354(7) . ?
C36 H42 0.9500 . ?
C37 F4 1.375(5) . ?
C37 C38 1.385(7) . ?
C38 C39 1.392(8) . ?
C38 H43 0.9500 . ?
C39 C40 1.404(7) . ?
C39 H44 0.9500 . ?
C40 O4 1.334(6) . ?
Cl1 O11 1.415(4) . ?
Cl1 O9 1.417(4) . ?
Cl1 O10 1.434(4) . ?
Cl1 O12 1.440(4) . ?
Cl2 O5 1.405(4) . ?
Cl2 O6 1.405(4) . ?
Cl2 O7 1.432(4) . ?
Cl2 O8 1.446(3) . ?

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 O2 99.18(13) . . ?
O1 Fe1 N4 88.22(13) . . ?
O2 Fe1 N4 91.19(14) . . ?
O1 Fe1 N1 92.48(13) . . ?
O2 Fe1 N1 85.18(13) . . ?
N4 Fe1 N1 176.37(14) . . ?
O1 Fe1 N2 169.02(14) . . ?
O2 Fe1 N2 89.92(13) . . ?
N4 Fe1 N2 97.78(14) . . ?
N1 Fe1 N2 82.11(14) . . ?
O1 Fe1 N3 89.73(14) . . ?
O2 Fe1 N3 169.11(14) . . ?
N4 Fe1 N3 82.78(15) . . ?
N1 Fe1 N3 100.77(15) . . ?
N2 Fe1 N3 81.96(15) . . ?
C1 O1 Fe1 127.0(3) . . ?
O1 C1 C2 118.0(4) . . ?
O1 C1 C6 123.8(4) . . ?
C2 C1 C6 118.2(4) . . ?
C3 C2 C1 121.1(4) . . ?
C3 C2 H1 119.4 . . ?
C1 C2 H1 119.4 . . ?
C2 C3 C4 119.4(4) . . ?
C2 C3 H2 120.3 . . ?
C4 C3 H2 120.3 . . ?
F1 C4 C5 118.6(4) . . ?
F1 C4 C3 119.0(4) . . ?
C5 C4 C3 122.4(4) . . ?
C4 C5 C6 118.8(4) . . ?
C4 C5 H3 120.6 . . ?
C6 C5 H3 120.6 . . ?
C5 C6 C1 119.9(4) . . ?
C5 C6 C7 117.1(4) . . ?
C1 C6 C7 122.8(4) . . ?
N1 C7 C6 124.7(4) . . ?
N1 C7 H4 117.7 . . ?
C6 C7 H4 117.7 . . ?
C7 N1 C8 118.3(3) . . ?
C7 N1 Fe1 124.4(3) . . ?
C8 N1 Fe1 115.8(3) . . ?
N1 C8 C9 106.0(3) . . ?
N1 C8 H5 110.5 . . ?
C9 C8 H5 110.5 . . ?
N1 C8 H6 110.5 . . ?
C9 C8 H6 110.5 . . ?
H5 C8 H6 108.7 . . ?
N2 C9 C8 108.6(3) . . ?
N2 C9 H7 110.0 . . ?
C8 C9 H7 110.0 . . ?
N2 C9 H8 110.0 . . ?
C8 C9 H8 110.0 . . ?
H7 C9 H8 108.4 . . ?
C9 N2 C10 113.6(3) . . ?
C9 N2 Fe1 106.7(3) . . ?
C10 N2 Fe1 112.3(3) . . ?
C9 N2 H9 107(3) . . ?
C10 N2 H9 108(3) . . ?
Fe1 N2 H9 109(3) . . ?
N2 C10 C11 110.1(3) . . ?
N2 C10 H10 109.6 . . ?
C11 C10 H10 109.6 . . ?
N2 C10 H11 109.6 . . ?
C11 C10 H11 109.6 . . ?
H10 C10 H11 108.2 . . ?
N3 C11 C10 108.0(3) . . ?
N3 C11 H12 110.1 . . ?
C10 C11 H12 110.1 . . ?
N3 C11 H13 110.1 . . ?
C10 C11 H13 110.1 . . ?
H12 C11 H13 108.4 . . ?
C11 N3 C12 112.1(3) . . ?
C11 N3 Fe1 109.2(3) . . ?
C12 N3 Fe1 110.5(3) . . ?
C11 N3 H14 107(4) . . ?
C12 N3 H14 109(3) . . ?
Fe1 N3 H14 109(3) . . ?
N3 C12 C13 108.5(3) . . ?
N3 C12 H15 110.0 . . ?
C13 C12 H15 110.0 . . ?
N3 C12 H16 110.0 . . ?
C13 C12 H16 110.0 . . ?
H15 C12 H16 108.4 . . ?
N4 C13 C12 105.7(3) . . ?
N4 C13 H17 110.6 . . ?
C12 C13 H17 110.6 . . ?
N4 C13 H18 110.6 . . ?
C12 C13 H18 110.6 . . ?
H17 C13 H18 108.7 . . ?
C14 N4 C13 120.9(4) . . ?
C14 N4 Fe1 127.6(3) . . ?
C13 N4 Fe1 111.5(3) . . ?
N4 C14 C15 123.8(4) . . ?
N4 C14 H19 118.1 . . ?
C15 C14 H19 118.1 . . ?
C16 C15 C20 119.9(4) . . ?
C16 C15 C14 118.3(4) . . ?
C20 C15 C14 121.8(4) . . ?
C17 C16 C15 119.0(4) . . ?
C17 C16 H20 120.5 . . ?
C15 C16 H20 120.5 . . ?
C16 C17 F2 119.1(4) . . ?
C16 C17 C18 123.0(4) . . ?
F2 C17 C18 117.8(4) . . ?
C17 C18 C19 118.4(4) . . ?
C17 C18 H21 120.8 . . ?
C19 C18 H21 120.8 . . ?
C18 C19 C20 121.3(4) . . ?
C18 C19 H22 119.4 . . ?
C20 C19 H22 119.4 . . ?
O2 C20 C19 117.8(4) . . ?
O2 C20 C15 123.9(4) . . ?
C19 C20 C15 118.3(4) . . ?
C20 O2 Fe1 125.4(2) . . ?
C21 O3 Fe2 134.4(3) . . ?
O3 C21 C26 122.9(4) . . ?
O3 C21 C22 119.0(4) . . ?
C26 C21 C22 118.1(4) . . ?
C23 C22 C21 121.3(4) . . ?
C23 C22 H23 119.3 . . ?
C21 C22 H23 119.3 . . ?
C24 C23 C22 118.3(4) . . ?
C24 C23 H24 120.9 . . ?
C22 C23 H24 120.9 . . ?
O3 Fe2 O4 109.06(16) . . ?
O3 Fe2 N8 96.89(13) . . ?
O4 Fe2 N8 85.07(14) . . ?
O3 Fe2 N5 85.85(15) . . ?
O4 Fe2 N5 87.39(19) . . ?
N8 Fe2 N5 172.45(19) . . ?
O3 Fe2 N7 87.63(14) . . ?
O4 Fe2 N7 157.53(14) . . ?
N8 Fe2 N7 77.89(14) . . ?
N5 Fe2 N7 109.33(19) . . ?
O3 Fe2 N6 152.29(17) . . ?
O4 Fe2 N6 92.26(16) . . ?
N8 Fe2 N6 102.56(16) . . ?
N5 Fe2 N6 77.42(17) . . ?
N7 Fe2 N6 77.50(15) . . ?
C25 C24 F3 119.1(5) . . ?
C25 C24 C23 123.1(4) . . ?
F3 C24 C23 117.9(4) . . ?
C24 C25 C26 119.3(5) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
C25 C26 C21 119.7(4) . . ?
C25 C26 C27 118.2(4) . . ?
C21 C26 C27 121.9(4) . . ?
N5 C27 C26 125.4(5) . . ?
N5 C27 H26 117.3 . . ?
C26 C27 H26 117.3 . . ?
C27 N5 C28 117.3(5) . . ?
C27 N5 Fe2 126.5(3) . . ?
C28 N5 Fe2 115.4(4) . . ?
C29 C28 N5 113.1(6) . . ?
C29 C28 H27 109.0 . . ?
N5 C28 H27 109.0 . . ?
C29 C28 H28 109.0 . . ?
N5 C28 H28 109.0 . . ?
H27 C28 H28 107.8 . . ?
C28 C29 N6 122.2(6) . . ?
C28 C29 H29 106.8 . . ?
N6 C29 H29 106.8 . . ?
C28 C29 H30 106.8 . . ?
N6 C29 H30 106.8 . . ?
H29 C29 H30 106.6 . . ?
C29 N6 C30 113.2(6) . . ?
C29 N6 Fe2 109.2(4) . . ?
C30 N6 Fe2 113.2(3) . . ?
C29 N6 H31 108(4) . . ?
C30 N6 H31 107(4) . . ?
Fe2 N6 H31 106(4) . . ?
N6 C30 C31 109.8(4) . . ?
N6 C30 H32 109.7 . . ?
C31 C30 H32 109.7 . . ?
N6 C30 H33 109.7 . . ?
C31 C30 H33 109.7 . . ?
H32 C30 H33 108.2 . . ?
N7 C31 C30 108.7(3) . . ?
N7 C31 H34 109.9 . . ?
C30 C31 H34 109.9 . . ?
N7 C31 H35 109.9 . . ?
C30 C31 H35 109.9 . . ?
H34 C31 H35 108.3 . . ?
C31 N7 C32 114.1(4) . . ?
C31 N7 Fe2 109.1(3) . . ?
C32 N7 Fe2 111.1(3) . . ?
C31 N7 H36 112(3) . . ?
C32 N7 H36 106(3) . . ?
Fe2 N7 H36 103(3) . . ?
N7 C32 C33 108.8(4) . . ?
N7 C32 H37 109.9 . . ?
C33 C32 H37 109.9 . . ?
N7 C32 H38 109.9 . . ?
C33 C32 H38 109.9 . . ?
H37 C32 H38 108.3 . . ?
N8 C33 C32 106.5(4) . . ?
N8 C33 H39 110.4 . . ?
C32 C33 H39 110.4 . . ?
N8 C33 H40 110.4 . . ?
C32 C33 H40 110.4 . . ?
H39 C33 H40 108.6 . . ?
C34 N8 C33 120.2(4) . . ?
C34 N8 Fe2 127.1(3) . . ?
C33 N8 Fe2 112.2(3) . . ?
N8 C34 C35 125.7(4) . . ?
N8 C34 H41 117.2 . . ?
C35 C34 H41 117.2 . . ?
C36 C35 C40 119.4(4) . . ?
C36 C35 C34 118.8(4) . . ?
C40 C35 C34 121.8(4) . . ?
C37 C36 C35 120.2(4) . . ?
C37 C36 H42 119.9 . . ?
C35 C36 H42 119.9 . . ?
C36 C37 F4 119.6(4) . . ?
C36 C37 C38 122.1(5) . . ?
F4 C37 C38 118.3(4) . . ?
C37 C38 C39 118.5(5) . . ?
C37 C38 H43 120.7 . . ?
C39 C38 H43 120.7 . . ?
C38 C39 C40 121.4(5) . . ?
C38 C39 H44 119.3 . . ?
C40 C39 H44 119.3 . . ?
O4 C40 C39 118.9(4) . . ?
O4 C40 C35 122.7(4) . . ?
C39 C40 C35 118.4(4) . . ?
C40 O4 Fe2 132.1(3) . . ?
O11 Cl1 O9 111.7(3) . . ?
O11 Cl1 O10 109.1(2) . . ?
O9 Cl1 O10 111.3(3) . . ?
O11 Cl1 O12 106.0(3) . . ?
O9 Cl1 O12 109.7(3) . . ?
O10 Cl1 O12 108.7(3) . . ?
O5 Cl2 O6 109.9(4) . . ?
O5 Cl2 O7 109.4(3) . . ?
O6 Cl2 O7 107.3(3) . . ?
O5 Cl2 O8 108.7(2) . . ?
O6 Cl2 O8 110.1(2) . . ?
O7 Cl2 O8 111.4(2) . . ?

_refine_diff_density_max         1.360
_refine_diff_density_min         -1.114
_refine_diff_density_rms         0.088


_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_22222
_database_code_depnum_ccdc_archive 'CCDC 2090172'
loop_
_audit_author_name
_audit_author_address
'zongmei yu'
;NJUPT
China
;
_audit_update_record             
;
2021-07-19 deposited with the CCDC.	2021-10-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H22 Cl F2 Fe N4 O6'
_chemical_formula_weight         543.71

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'
F F 0.0171 0.0103 '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'

_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                   19.281(10)
_cell_length_b                   13.028(6)
_cell_length_c                   19.511(10)
_cell_angle_alpha                90
_cell_angle_beta                 112.019(13)
_cell_angle_gamma                90
_cell_volume                     4543(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    299(2)
_cell_measurement_reflns_used    10829
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      27.87

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_F_000             2232
_exptl_transmission_factor_min   0.896
_exptl_transmission_factor_max   0.919
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.843
_shelx_estimated_absorpt_T_min   0.898
_shelx_estimated_absorpt_T_max   0.920
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      299(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37668
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.252
_diffrn_reflns_theta_max         27.876
_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             10829
_reflns_number_gt                7293
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0900P)²+6.3039P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10829
_refine_ls_number_parameters     629
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0977
_refine_ls_R_factor_gt           0.0613
_refine_ls_wR_factor_ref         0.1841
_refine_ls_wR_factor_gt          0.1597
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.049
_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 0.18757(3) 0.17964(4) 0.72798(3) 0.03446(14) Uani 1 1 d . . . . .
O1 O 0.19677(14) 0.1392(2) 0.82521(15) 0.0487(7) Uani 1 1 d . . . . .
C1 C 0.2571(2) 0.1209(3) 0.8847(2) 0.0392(8) Uani 1 1 d . . . . .
C2 C 0.2494(3) 0.0681(3) 0.9448(2) 0.0510(10) Uani 1 1 d . . . . .
H1 H 0.2019 0.0507 0.9430 0.061 Uiso 1 1 calc R U . . .
C3 C 0.3121(3) 0.0419(4) 1.0069(2) 0.0615(12) Uani 1 1 d . . . . .
H2 H 0.3067 0.0067 1.0461 0.074 Uiso 1 1 calc R U . . .
C4 C 0.3823(3) 0.0688(4) 1.0094(2) 0.0597(12) Uani 1 1 d . . . . .
F1 F 0.44374(18) 0.0407(3) 1.07040(16) 0.0934(11) Uani 1 1 d . . . . .
C5 C 0.3930(2) 0.1240(3) 0.9546(2) 0.0521(10) Uani 1 1 d . . . . .
H3 H 0.4410 0.1429 0.9589 0.063 Uiso 1 1 calc R U . . .
C6 C 0.3300(2) 0.1522(3) 0.8911(2) 0.0398(8) Uani 1 1 d . . . . .
C7 C 0.3430(2) 0.2177(3) 0.8370(2) 0.0422(9) Uani 1 1 d . . . . .
H4 H 0.3919 0.2391 0.8472 0.051 Uiso 1 1 calc R U . . .
N1 N 0.29261(17) 0.2487(2) 0.77620(17) 0.0387(7) Uani 1 1 d . . . . .
C8 C 0.3136(2) 0.3198(3) 0.7275(2) 0.0492(10) Uani 1 1 d . . . . .
H5 H 0.3667 0.3146 0.7379 0.059 Uiso 1 1 calc R U . . .
H6 H 0.3024 0.3900 0.7363 0.059 Uiso 1 1 calc R U . . .
C9 C 0.2692(2) 0.2902(4) 0.6478(2) 0.0498(10) Uani 1 1 d . . . . .
H7 H 0.2736 0.3436 0.6151 0.060 Uiso 1 1 calc R U . . .
H8 H 0.2888 0.2270 0.6360 0.060 Uiso 1 1 calc R U . . .
N2 N 0.18965(19) 0.2763(3) 0.63724(18) 0.0417(7) Uani 1 1 d . . . . .
H9 H 0.168(3) 0.230(4) 0.594(3) 0.072(15) Uiso 1 1 d . . . . .
C10 C 0.1456(2) 0.3732(3) 0.6298(2) 0.0482(9) Uani 1 1 d . . . . .
H10 H 0.0981 0.3669 0.5885 0.058 Uiso 1 1 calc R U . . .
H11 H 0.1728 0.4301 0.6198 0.058 Uiso 1 1 calc R U . . .
C11 C 0.1314(2) 0.3951(3) 0.7004(2) 0.0497(10) Uani 1 1 d . . . . .
H12 H 0.1764 0.4225 0.7379 0.060 Uiso 1 1 calc R U . . .
H13 H 0.0920 0.4458 0.6904 0.060 Uiso 1 1 calc R U . . .
N3 N 0.1094(2) 0.2997(3) 0.7273(2) 0.0439(8) Uani 1 1 d . . . . .
H14 H 0.117(3) 0.303(4) 0.768(3) 0.049(14) Uiso 1 1 d . . . . .
C12 C 0.0310(2) 0.2673(3) 0.6834(3) 0.0528(10) Uani 1 1 d . . . . .
H15 H 0.0182 0.2839 0.6316 0.063 Uiso 1 1 calc R U . . .
H16 H -0.0034 0.3032 0.7007 0.063 Uiso 1 1 calc R U . . .
C13 C 0.0252(2) 0.1526(3) 0.6927(2) 0.0474(9) Uani 1 1 d . . . . .
H17 H 0.0310 0.1364 0.7431 0.057 Uiso 1 1 calc R U . . .
H18 H -0.0230 0.1274 0.6595 0.057 Uiso 1 1 calc R U . . .
N4 N 0.08570(16) 0.1058(3) 0.67496(17) 0.0402(7) Uani 1 1 d . . . . .
C14 C 0.0719(2) 0.0323(3) 0.6271(2) 0.0427(9) Uani 1 1 d . . . . .
H19 H 0.0231 0.0075 0.6071 0.051 Uiso 1 1 calc R U . . .
C15 C 0.1262(2) -0.0141(3) 0.6025(2) 0.0393(8) Uani 1 1 d . . . . .
C16 C 0.1006(2) -0.0821(3) 0.5416(2) 0.0482(10) Uani 1 1 d . . . . .
H20 H 0.0501 -0.0989 0.5202 0.058 Uiso 1 1 calc R U . . .
C17 C 0.1502(3) -0.1228(3) 0.5145(2) 0.0523(10) Uani 1 1 d . . . . .
F2 F 0.12462(19) -0.1867(2) 0.45409(16) 0.0760(8) Uani 1 1 d . . . . .
C18 C 0.2264(3) -0.1031(3) 0.5461(2) 0.0524(10) Uani 1 1 d . . . . .
H21 H 0.2591 -0.1333 0.5272 0.063 Uiso 1 1 calc R U . . .
C19 C 0.2527(2) -0.0383(3) 0.6059(2) 0.0456(9) Uani 1 1 d . . . . .
H22 H 0.3038 -0.0249 0.6272 0.055 Uiso 1 1 calc R U . . .
C20 C 0.2040(2) 0.0086(3) 0.6357(2) 0.0389(8) Uani 1 1 d . . . . .
O2 O 0.23279(13) 0.0692(2) 0.69452(15) 0.0444(6) Uani 1 1 d . . . . .
Fe2 Fe 0.27244(3) 0.14235(4) 0.29275(3) 0.03902(15) Uani 1 1 d . . . . .
O3 O 0.17323(15) 0.0957(2) 0.27547(15) 0.0533(7) Uani 1 1 d . . . . .
C21 C 0.10863(19) 0.0961(3) 0.2180(2) 0.0393(8) Uani 1 1 d . . . . .
C22 C 0.0449(2) 0.0536(3) 0.2266(2) 0.0476(9) Uani 1 1 d . . . . .
H23 H 0.0482 0.0315 0.2731 0.057 Uiso 1 1 calc R U . . .
C23 C -0.0220(2) 0.0446(4) 0.1673(3) 0.0627(13) Uani 1 1 d . . . . .
H24 H -0.0636 0.0158 0.1732 0.075 Uiso 1 1 calc R U . . .
C24 C -0.0263(3) 0.0791(4) 0.0987(3) 0.0726(16) Uani 1 1 d . . . . .
F3 F -0.09338(18) 0.0693(4) 0.0400(2) 0.1237(17) Uani 1 1 d . . . . .
C25 C 0.0323(3) 0.1247(4) 0.0883(3) 0.0691(14) Uani 1 1 d . . . . .
H25 H 0.0270 0.1490 0.0417 0.083 Uiso 1 1 calc R U . . .
C26 C 0.1009(2) 0.1350(3) 0.1481(2) 0.0479(10) Uani 1 1 d . . . . .
C27 C 0.1598(3) 0.1910(4) 0.1356(3) 0.0647(14) Uani 1 1 d . . . . .
H26 H 0.1501 0.2158 0.0882 0.078 Uiso 1 1 calc R U . . .
N5 N 0.2245(2) 0.2088(3) 0.1854(2) 0.0660(12) Uani 1 1 d . . . . .
C28 C 0.2780(4) 0.2661(6) 0.1620(4) 0.103(2) Uani 1 1 d D U . . .
H27 H 0.3020 0.2195 0.1388 0.124 Uiso 1 1 calc R U . . .
H28 H 0.2517 0.3181 0.1261 0.124 Uiso 1 1 calc R U . . .
C29 C 0.3322(5) 0.3124(7) 0.2236(4) 0.122(3) Uani 1 1 d D U . . .
H29 H 0.3152 0.3816 0.2271 0.147 Uiso 1 1 calc R U . . .
H30 H 0.3775 0.3187 0.2133 0.147 Uiso 1 1 calc R U . . .
N6 N 0.3529(2) 0.2654(4) 0.2965(2) 0.0598(10) Uani 1 1 d . . . . .
H31 H 0.395(3) 0.228(5) 0.314(3) 0.081(18) Uiso 1 1 d . . . . .
C30 C 0.3592(3) 0.3452(4) 0.3531(3) 0.0601(12) Uani 1 1 d . . . . .
H32 H 0.3705 0.4111 0.3366 0.072 Uiso 1 1 calc R U . . .
H33 H 0.3995 0.3278 0.3992 0.072 Uiso 1 1 calc R U . . .
C31 C 0.2864(3) 0.3521(4) 0.3653(3) 0.0615(12) Uani 1 1 d . . . . .
H34 H 0.2929 0.3952 0.4078 0.074 Uiso 1 1 calc R U . . .
H35 H 0.2482 0.3829 0.3224 0.074 Uiso 1 1 calc R U . . .
N7 N 0.26249(19) 0.2483(3) 0.3777(2) 0.0476(8) Uani 1 1 d . . . . .
H36 H 0.218(3) 0.249(4) 0.366(2) 0.052(13) Uiso 1 1 d . . . . .
C32 C 0.3042(2) 0.2090(4) 0.4535(2) 0.0558(11) Uani 1 1 d . . . . .
H37 H 0.2823 0.2357 0.4873 0.067 Uiso 1 1 calc R U . . .
H38 H 0.3560 0.2313 0.4705 0.067 Uiso 1 1 calc R U . . .
C33 C 0.3005(2) 0.0938(4) 0.4520(2) 0.0545(11) Uani 1 1 d . . . . .
H39 H 0.3326 0.0657 0.4992 0.065 Uiso 1 1 calc R U . . .
H40 H 0.2496 0.0709 0.4415 0.065 Uiso 1 1 calc R U . . .
N8 N 0.32592(17) 0.0604(2) 0.39286(17) 0.0411(7) Uani 1 1 d . . . . .
C34 C 0.3812(2) -0.0017(3) 0.4081(2) 0.0443(9) Uani 1 1 d . . . . .
H41 H 0.4023 -0.0260 0.4564 0.053 Uiso 1 1 calc R U . . .
C35 C 0.4135(2) -0.0369(3) 0.3564(2) 0.0430(8) Uani 1 1 d . . . . .
C36 C 0.4783(2) -0.0990(4) 0.3840(3) 0.0575(11) Uani 1 1 d . . . . .
H42 H 0.4981 -0.1177 0.4336 0.069 Uiso 1 1 calc R U . . .
C37 C 0.5115(3) -0.1311(4) 0.3369(3) 0.0654(13) Uani 1 1 d . . . . .
F4 F 0.57585(18) -0.1886(3) 0.3643(2) 0.0963(11) Uani 1 1 d . . . . .
C38 C 0.4826(3) -0.1091(5) 0.2628(3) 0.0716(14) Uani 1 1 d . . . . .
H43 H 0.5055 -0.1339 0.2318 0.086 Uiso 1 1 calc R U . . .
C39 C 0.4189(3) -0.0496(4) 0.2347(3) 0.0703(14) Uani 1 1 d . . . . .
H44 H 0.3993 -0.0338 0.1846 0.084 Uiso 1 1 calc R U . . .
C40 C 0.3827(2) -0.0121(3) 0.2807(2) 0.0486(10) Uani 1 1 d . . . . .
O4 O 0.32154(19) 0.0458(3) 0.25147(15) 0.0618(9) Uani 1 1 d . . . . .
Cl1 Cl 0.55649(6) 0.20279(9) 0.41090(6) 0.0519(3) Uani 1 1 d . . . . .
O5 O 0.5834(5) 0.1181(6) 0.3872(7) 0.238(5) Uani 1 1 d . . . . .
O6 O 0.5007(2) 0.1778(3) 0.4398(2) 0.0811(11) Uani 1 1 d . . . . .
O7 O 0.6138(5) 0.2491(11) 0.4585(5) 0.277(7) Uani 1 1 d . . . . .
Cl2 Cl 0.08271(6) 0.21003(10) 0.43298(6) 0.0553(3) Uani 1 1 d . . . . .
O8 O 0.1129(4) 0.1117(6) 0.4289(5) 0.178(3) Uani 1 1 d . . . . .
O9 O 0.0614(3) 0.2100(5) 0.4955(2) 0.1090(17) Uani 1 1 d . . . . .
O10 O 0.1343(3) 0.2832(5) 0.4346(5) 0.161(3) Uani 1 1 d . . . . .
O11 O 0.0185(3) 0.2082(7) 0.3697(3) 0.157(3) Uani 1 1 d . . . . .
O12 O 0.5238(4) 0.2462(11) 0.3465(5) 0.276(7) Uani 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 1.912(3) . ?
Fe1 O2 1.919(3) . ?
Fe1 N4 2.081(3) . ?
Fe1 N1 2.090(3) . ?
Fe1 N3 2.168(3) . ?
Fe1 N2 2.185(3) . ?
O1 C1 1.321(4) . ?
C1 C2 1.415(6) . ?
C1 C6 1.422(5) . ?
C2 C3 1.395(6) . ?
C2 H1 0.9300 . ?
C3 C4 1.381(7) . ?
C3 H2 0.9300 . ?
C4 C5 1.367(7) . ?
C4 F1 1.378(5) . ?
C5 C6 1.421(5) . ?
C5 H3 0.9300 . ?
C6 C7 1.451(6) . ?
C7 N1 1.284(5) . ?
C7 H4 0.9300 . ?
N1 C8 1.487(5) . ?
C8 C9 1.516(6) . ?
C8 H5 0.9700 . ?
C8 H6 0.9700 . ?
C9 N2 1.480(5) . ?
C9 H7 0.9700 . ?
C9 H8 0.9700 . ?
N2 C10 1.499(5) . ?
N2 H9 0.99(5) . ?
C10 C11 1.527(6) . ?
C10 H10 0.9700 . ?
C10 H11 0.9700 . ?
C11 N3 1.472(5) . ?
C11 H12 0.9700 . ?
C11 H13 0.9700 . ?
N3 C12 1.491(6) . ?
N3 H14 0.75(5) . ?
C12 C13 1.515(6) . ?
C12 H15 0.9700 . ?
C12 H16 0.9700 . ?
C13 N4 1.467(5) . ?
C13 H17 0.9700 . ?
C13 H18 0.9700 . ?
N4 C14 1.294(5) . ?
C14 C15 1.438(6) . ?
C14 H19 0.9300 . ?
C15 C16 1.415(6) . ?
C15 C20 1.425(5) . ?
C16 C17 1.362(6) . ?
C16 H20 0.9300 . ?
C17 F2 1.375(5) . ?
C17 C18 1.388(6) . ?
C18 C19 1.373(6) . ?
C18 H21 0.9300 . ?
C19 C20 1.416(6) . ?
C19 H22 0.9300 . ?
C20 O2 1.330(5) . ?
Fe2 O3 1.913(3) . ?
Fe2 O4 1.923(3) . ?
Fe2 N8 2.123(3) . ?
Fe2 N5 2.131(4) . ?
Fe2 N6 2.212(4) . ?
Fe2 N7 2.220(4) . ?
O3 C21 1.327(4) . ?
C21 C26 1.410(6) . ?
C21 C22 1.414(5) . ?
C22 C23 1.378(6) . ?
C22 H23 0.9300 . ?
C23 C24 1.383(7) . ?
C23 H24 0.9300 . ?
C24 C25 1.358(7) . ?
C24 F3 1.375(5) . ?
C25 C26 1.404(6) . ?
C25 H25 0.9300 . ?
C26 C27 1.445(6) . ?
C27 N5 1.282(6) . ?
C27 H26 0.9300 . ?
N5 C28 1.478(6) . ?
C28 C29 1.400(7) . ?
C28 H27 0.9700 . ?
C28 H28 0.9700 . ?
C29 N6 1.460(8) . ?
C29 H29 0.9700 . ?
C29 H30 0.9700 . ?
N6 C30 1.489(6) . ?
N6 H31 0.89(6) . ?
C30 C31 1.511(7) . ?
C30 H32 0.9700 . ?
C30 H33 0.9700 . ?
C31 N7 1.477(6) . ?
C31 H34 0.9700 . ?
C31 H35 0.9700 . ?
N7 C32 1.485(6) . ?
N7 H36 0.81(5) . ?
C32 C33 1.502(7) . ?
C32 H37 0.9700 . ?
C32 H38 0.9700 . ?
C33 N8 1.478(5) . ?
C33 H39 0.9700 . ?
C33 H40 0.9700 . ?
N8 C34 1.282(5) . ?
C34 C35 1.444(6) . ?
C34 H41 0.9300 . ?
C35 C40 1.408(6) . ?
C35 C36 1.414(6) . ?
C36 C37 1.369(7) . ?
C36 H42 0.9300 . ?
C37 C38 1.371(7) . ?
C37 F4 1.374(5) . ?
C38 C39 1.381(7) . ?
C38 H43 0.9300 . ?
C39 C40 1.414(7) . ?
C39 H44 0.9300 . ?
C40 O4 1.334(5) . ?
Cl1 O7 1.296(6) . ?
Cl1 O12 1.305(7) . ?
Cl1 O5 1.371(7) . ?
Cl1 O6 1.426(4) . ?
Cl2 O10 1.369(5) . ?
Cl2 O11 1.383(5) . ?
Cl2 O8 1.421(7) . ?
Cl2 O9 1.426(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Fe1 O2 104.23(13) . . ?
O1 Fe1 N4 94.87(12) . . ?
O2 Fe1 N4 87.08(12) . . ?
O1 Fe1 N1 87.60(12) . . ?
O2 Fe1 N1 89.34(12) . . ?
N4 Fe1 N1 176.06(13) . . ?
O1 Fe1 N3 90.64(13) . . ?
O2 Fe1 N3 160.36(13) . . ?
N4 Fe1 N3 78.80(14) . . ?
N1 Fe1 N3 104.27(14) . . ?
O1 Fe1 N2 160.01(14) . . ?
O2 Fe1 N2 90.43(13) . . ?
N4 Fe1 N2 99.44(13) . . ?
N1 Fe1 N2 78.92(13) . . ?
N3 Fe1 N2 78.64(13) . . ?
C1 O1 Fe1 130.2(2) . . ?
O1 C1 C2 119.0(3) . . ?
O1 C1 C6 122.7(3) . . ?
C2 C1 C6 118.3(4) . . ?
C3 C2 C1 120.8(4) . . ?
C3 C2 H1 119.6 . . ?
C1 C2 H1 119.6 . . ?
C4 C3 C2 119.1(4) . . ?
C4 C3 H2 120.4 . . ?
C2 C3 H2 120.4 . . ?
C5 C4 F1 118.8(4) . . ?
C5 C4 C3 122.7(4) . . ?
F1 C4 C3 118.5(4) . . ?
C4 C5 C6 119.1(4) . . ?
C4 C5 H3 120.4 . . ?
C6 C5 H3 120.4 . . ?
C5 C6 C1 119.7(4) . . ?
C5 C6 C7 117.5(4) . . ?
C1 C6 C7 122.7(3) . . ?
N1 C7 C6 125.4(3) . . ?
N1 C7 H4 117.3 . . ?
C6 C7 H4 117.3 . . ?
C7 N1 C8 119.5(3) . . ?
C7 N1 Fe1 123.4(3) . . ?
C8 N1 Fe1 115.5(2) . . ?
N1 C8 C9 108.3(3) . . ?
N1 C8 H5 110.0 . . ?
C9 C8 H5 110.0 . . ?
N1 C8 H6 110.0 . . ?
C9 C8 H6 110.0 . . ?
H5 C8 H6 108.4 . . ?
N2 C9 C8 109.3(3) . . ?
N2 C9 H7 109.8 . . ?
C8 C9 H7 109.8 . . ?
N2 C9 H8 109.8 . . ?
C8 C9 H8 109.8 . . ?
H7 C9 H8 108.3 . . ?
C9 N2 C10 115.5(3) . . ?
C9 N2 Fe1 106.9(2) . . ?
C10 N2 Fe1 112.4(2) . . ?
C9 N2 H9 106(3) . . ?
C10 N2 H9 113(3) . . ?
Fe1 N2 H9 102(3) . . ?
N2 C10 C11 110.9(3) . . ?
N2 C10 H10 109.5 . . ?
C11 C10 H10 109.5 . . ?
N2 C10 H11 109.5 . . ?
C11 C10 H11 109.5 . . ?
H10 C10 H11 108.0 . . ?
N3 C11 C10 109.7(3) . . ?
N3 C11 H12 109.7 . . ?
C10 C11 H12 109.7 . . ?
N3 C11 H13 109.7 . . ?
C10 C11 H13 109.7 . . ?
H12 C11 H13 108.2 . . ?
C11 N3 C12 113.6(3) . . ?
C11 N3 Fe1 108.6(3) . . ?
C12 N3 Fe1 110.6(3) . . ?
C11 N3 H14 111(4) . . ?
C12 N3 H14 112(4) . . ?
Fe1 N3 H14 100(4) . . ?
N3 C12 C13 108.4(3) . . ?
N3 C12 H15 110.0 . . ?
C13 C12 H15 110.0 . . ?
N3 C12 H16 110.0 . . ?
C13 C12 H16 110.0 . . ?
H15 C12 H16 108.4 . . ?
N4 C13 C12 106.3(3) . . ?
N4 C13 H17 110.5 . . ?
C12 C13 H17 110.5 . . ?
N4 C13 H18 110.5 . . ?
C12 C13 H18 110.5 . . ?
H17 C13 H18 108.7 . . ?
C14 N4 C13 120.7(3) . . ?
C14 N4 Fe1 127.0(3) . . ?
C13 N4 Fe1 112.1(3) . . ?
N4 C14 C15 125.0(3) . . ?
N4 C14 H19 117.5 . . ?
C15 C14 H19 117.5 . . ?
C16 C15 C20 119.2(4) . . ?
C16 C15 C14 118.4(3) . . ?
C20 C15 C14 122.4(3) . . ?
C17 C16 C15 119.7(4) . . ?
C17 C16 H20 120.1 . . ?
C15 C16 H20 120.1 . . ?
C16 C17 F2 119.4(4) . . ?
C16 C17 C18 122.4(4) . . ?
F2 C17 C18 118.2(4) . . ?
C19 C18 C17 118.9(4) . . ?
C19 C18 H21 120.5 . . ?
C17 C18 H21 120.5 . . ?
C18 C19 C20 121.6(4) . . ?
C18 C19 H22 119.2 . . ?
C20 C19 H22 119.2 . . ?
O2 C20 C19 119.0(3) . . ?
O2 C20 C15 122.9(3) . . ?
C19 C20 C15 118.1(3) . . ?
C20 O2 Fe1 130.0(2) . . ?
O3 Fe2 O4 109.60(15) . . ?
O3 Fe2 N8 96.39(12) . . ?
O4 Fe2 N8 84.90(13) . . ?
O3 Fe2 N5 85.36(13) . . ?
O4 Fe2 N5 87.38(16) . . ?
N8 Fe2 N5 172.23(17) . . ?
O3 Fe2 N6 151.42(16) . . ?
O4 Fe2 N6 92.21(16) . . ?
N8 Fe2 N6 103.97(15) . . ?
N5 Fe2 N6 77.19(16) . . ?
O3 Fe2 N7 88.19(14) . . ?
O4 Fe2 N7 155.96(13) . . ?
N8 Fe2 N7 76.92(14) . . ?
N5 Fe2 N7 110.75(17) . . ?
N6 Fe2 N7 77.32(15) . . ?
C21 O3 Fe2 135.0(2) . . ?
O3 C21 C26 123.0(3) . . ?
O3 C21 C22 118.7(3) . . ?
C26 C21 C22 118.3(3) . . ?
C23 C22 C21 121.0(4) . . ?
C23 C22 H23 119.5 . . ?
C21 C22 H23 119.5 . . ?
C22 C23 C24 118.9(4) . . ?
C22 C23 H24 120.6 . . ?
C24 C23 H24 120.6 . . ?
C25 C24 F3 119.4(5) . . ?
C25 C24 C23 122.4(4) . . ?
F3 C24 C23 118.2(4) . . ?
C24 C25 C26 119.6(4) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C25 C26 C21 119.7(4) . . ?
C25 C26 C27 117.6(4) . . ?
C21 C26 C27 122.6(4) . . ?
N5 C27 C26 124.5(4) . . ?
N5 C27 H26 117.7 . . ?
C26 C27 H26 117.7 . . ?
C27 N5 C28 116.8(4) . . ?
C27 N5 Fe2 127.7(3) . . ?
C28 N5 Fe2 114.4(3) . . ?
C29 C28 N5 109.5(5) . . ?
C29 C28 H27 109.8 . . ?
N5 C28 H27 109.8 . . ?
C29 C28 H28 109.8 . . ?
N5 C28 H28 109.8 . . ?
H27 C28 H28 108.2 . . ?
C28 C29 N6 119.9(5) . . ?
C28 C29 H29 107.3 . . ?
N6 C29 H29 107.3 . . ?
C28 C29 H30 107.3 . . ?
N6 C29 H30 107.3 . . ?
H29 C29 H30 106.9 . . ?
C29 N6 C30 110.3(5) . . ?
C29 N6 Fe2 109.9(3) . . ?
C30 N6 Fe2 113.1(3) . . ?
C29 N6 H31 119(4) . . ?
C30 N6 H31 107(4) . . ?
Fe2 N6 H31 98(4) . . ?
N6 C30 C31 109.6(4) . . ?
N6 C30 H32 109.8 . . ?
C31 C30 H32 109.8 . . ?
N6 C30 H33 109.8 . . ?
C31 C30 H33 109.8 . . ?
H32 C30 H33 108.2 . . ?
N7 C31 C30 109.7(4) . . ?
N7 C31 H34 109.7 . . ?
C30 C31 H34 109.7 . . ?
N7 C31 H35 109.7 . . ?
C30 C31 H35 109.7 . . ?
H34 C31 H35 108.2 . . ?
C31 N7 C32 113.2(4) . . ?
C31 N7 Fe2 109.1(3) . . ?
C32 N7 Fe2 111.3(3) . . ?
C31 N7 H36 108(3) . . ?
C32 N7 H36 114(3) . . ?
Fe2 N7 H36 100(3) . . ?
N7 C32 C33 108.7(4) . . ?
N7 C32 H37 110.0 . . ?
C33 C32 H37 110.0 . . ?
N7 C32 H38 110.0 . . ?
C33 C32 H38 110.0 . . ?
H37 C32 H38 108.3 . . ?
N8 C33 C32 106.4(3) . . ?
N8 C33 H39 110.5 . . ?
C32 C33 H39 110.4 . . ?
N8 C33 H40 110.5 . . ?
C32 C33 H40 110.5 . . ?
H39 C33 H40 108.6 . . ?
C34 N8 C33 119.7(3) . . ?
C34 N8 Fe2 127.3(3) . . ?
C33 N8 Fe2 112.4(2) . . ?
N8 C34 C35 125.2(4) . . ?
N8 C34 H41 117.4 . . ?
C35 C34 H41 117.4 . . ?
C40 C35 C36 119.7(4) . . ?
C40 C35 C34 122.5(4) . . ?
C36 C35 C34 117.8(4) . . ?
C37 C36 C35 119.3(4) . . ?
C37 C36 H42 120.4 . . ?
C35 C36 H42 120.4 . . ?
C36 C37 C38 122.5(4) . . ?
C36 C37 F4 119.1(5) . . ?
C38 C37 F4 118.4(5) . . ?
C37 C38 C39 119.0(5) . . ?
C37 C38 H43 120.5 . . ?
C39 C38 H43 120.5 . . ?
C38 C39 C40 121.4(5) . . ?
C38 C39 H44 119.3 . . ?
C40 C39 H44 119.3 . . ?
O4 C40 C35 122.4(4) . . ?
O4 C40 C39 119.4(4) . . ?
C35 C40 C39 118.1(4) . . ?
C40 O4 Fe2 133.3(3) . . ?
O7 Cl1 O12 117.6(8) . . ?
O7 Cl1 O5 106.7(7) . . ?
O12 Cl1 O5 97.5(8) . . ?
O7 Cl1 O6 112.9(4) . . ?
O12 Cl1 O6 108.4(3) . . ?
O5 Cl1 O6 112.7(4) . . ?
O10 Cl2 O11 115.6(5) . . ?
O10 Cl2 O8 108.6(5) . . ?
O11 Cl2 O8 100.6(5) . . ?
O10 Cl2 O9 114.9(4) . . ?
O11 Cl2 O9 108.4(3) . . ?
O8 Cl2 O9 107.6(4) . . ?

_refine_diff_density_max         1.382
_refine_diff_density_min         -0.808
_refine_diff_density_rms         0.082


_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_p21n_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2090174'
loop_
_audit_author_name
_audit_author_address
'Zongmei Yu'
;Nanjing University of Post and Telecommunication
China
;
_audit_update_record             
;
2021-06-16 deposited with the CCDC.	2021-10-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H44 F4 Fe2 I2 N8 O4'
_chemical_formula_weight         1142.33

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'
F F 0.0171 0.0103 '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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/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                   18.657(5)
_cell_length_b                   13.265(4)
_cell_length_c                   18.654(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.78
_cell_angle_gamma                90.00
_cell_volume                     4286.6(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    299(2)
_cell_measurement_reflns_used    8984
_cell_measurement_theta_min      2.12
_cell_measurement_theta_max      28.29

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.770
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2264
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_absorpt_coefficient_mu    2.185
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.749
_exptl_absorpt_correction_T_max  0.840
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      299(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17516
_diffrn_reflns_av_R_equivalents  0.0750
_diffrn_reflns_av_sigmaI/netI    0.0971
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.02
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5273
_reflns_number_gt                3107
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0560P)²+7.1456P] 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     SHELXL
_refine_ls_extinction_coef       0.00046(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5273
_refine_ls_number_parameters     542
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1254
_refine_ls_R_factor_gt           0.0655
_refine_ls_wR_factor_ref         0.1613
_refine_ls_wR_factor_gt          0.1372
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.80960(8) 0.18174(10) 0.77396(7) 0.0364(3) Uani 1 1 d . . .
O1 O 0.7609(4) 0.0749(5) 0.8071(3) 0.0469(17) Uani 1 1 d . . .
C1 C 0.7909(6) 0.0114(7) 0.8656(5) 0.040(2) Uani 1 1 d . . .
C2 C 0.7397(6) -0.0399(8) 0.8927(5) 0.045(2) Uani 1 1 d . . .
H1 H 0.6869 -0.0278 0.8703 0.054 Uiso 1 1 calc R . .
C3 C 0.7683(7) -0.1080(8) 0.9526(5) 0.049(3) Uani 1 1 d . . .
H2 H 0.7348 -0.1410 0.9712 0.058 Uiso 1 1 calc R . .
C4 C 0.8455(7) -0.1267(7) 0.9843(5) 0.048(3) Uani 1 1 d . . .
F1 F 0.8723(5) -0.1957(5) 1.0442(3) 0.070(2) Uani 1 1 d . . .
C5 C 0.8968(7) -0.0854(7) 0.9564(5) 0.045(2) Uani 1 1 d . . .
H3 H 0.9483 -0.1055 0.9755 0.054 Uiso 1 1 calc R . .
C6 C 0.8708(6) -0.0122(7) 0.8986(4) 0.037(2) Uani 1 1 d . . .
C7 C 0.9266(6) 0.0330(7) 0.8726(5) 0.043(2) Uani 1 1 d . . .
H4 H 0.9764 0.0067 0.8910 0.052 Uiso 1 1 calc R . .
N1 N 0.9123(5) 0.1077(6) 0.8253(4) 0.0416(19) Uani 1 1 d . . .
C8 C 0.9746(6) 0.1520(8) 0.8044(6) 0.049(3) Uani 1 1 d . . .
H5 H 0.9672 0.1359 0.7514 0.059 Uiso 1 1 calc R . .
H6 H 1.0245 0.1268 0.8380 0.059 Uiso 1 1 calc R . .
C9 C 0.9691(6) 0.2657(9) 0.8145(6) 0.053(3) Uani 1 1 d . . .
H7 H 0.9830 0.2821 0.8687 0.064 Uiso 1 1 calc R . .
H8 H 1.0041 0.3009 0.7955 0.064 Uiso 1 1 calc R . .
N2 N 0.8881(5) 0.2961(6) 0.7698(4) 0.045(2) Uani 1 1 d . . .
H9 H 0.8826 0.3052 0.7197 0.055 Uiso 1 1 calc R . .
C10 C 0.8657(7) 0.3916(7) 0.7985(5) 0.047(2) Uani 1 1 d . . .
H10 H 0.8182 0.4178 0.7605 0.057 Uiso 1 1 calc R . .
H11 H 0.9058 0.4418 0.8073 0.057 Uiso 1 1 calc R . .
C11 C 0.8544(7) 0.3692(7) 0.8735(6) 0.048(3) Uani 1 1 d . . .
H12 H 0.9043 0.3625 0.9150 0.058 Uiso 1 1 calc R . .
H13 H 0.8273 0.4249 0.8859 0.058 Uiso 1 1 calc R . .
N3 N 0.8097(5) 0.2753(6) 0.8672(4) 0.0386(18) Uani 1 1 d . . .
H14 H 0.8328 0.2400 0.9117 0.046 Uiso 1 1 calc R . .
C12 C 0.7284(7) 0.2920(7) 0.8581(5) 0.044(2) Uani 1 1 d . . .
H15 H 0.7255 0.3457 0.8922 0.053 Uiso 1 1 calc R . .
H16 H 0.7076 0.2312 0.8717 0.053 Uiso 1 1 calc R . .
C13 C 0.6812(7) 0.3205(8) 0.7741(5) 0.050(3) Uani 1 1 d . . .
H17 H 0.6264 0.3159 0.7640 0.060 Uiso 1 1 calc R . .
H18 H 0.6928 0.3891 0.7638 0.060 Uiso 1 1 calc R . .
N4 N 0.7024(5) 0.2497(6) 0.7254(4) 0.0386(18) Uani 1 1 d . . .
C14 C 0.6483(6) 0.2157(7) 0.6630(5) 0.039(2) Uani 1 1 d . . .
H19 H 0.5975 0.2350 0.6529 0.047 Uiso 1 1 calc R . .
C15 C 0.6639(7) 0.1495(7) 0.6092(5) 0.045(2) Uani 1 1 d . . .
C16 C 0.5962(6) 0.1196(8) 0.5437(5) 0.046(2) Uani 1 1 d . . .
H20 H 0.5471 0.1375 0.5412 0.055 Uiso 1 1 calc R . .
C17 C 0.6053(7) 0.0662(8) 0.4873(5) 0.053(3) Uani 1 1 d . . .
F2 F 0.5428(5) 0.0364(5) 0.4252(3) 0.075(2) Uani 1 1 d . . .
C18 C 0.6778(7) 0.0419(8) 0.4880(5) 0.054(3) Uani 1 1 d . . .
H21 H 0.6823 0.0072 0.4465 0.064 Uiso 1 1 calc R . .
C19 C 0.7439(7) 0.0689(8) 0.5504(5) 0.054(3) Uani 1 1 d . . .
H22 H 0.7926 0.0537 0.5505 0.065 Uiso 1 1 calc R . .
C20 C 0.7360(6) 0.1192(7) 0.6128(5) 0.043(2) Uani 1 1 d . . .
O2 O 0.8000(4) 0.1378(5) 0.6745(3) 0.0472(17) Uani 1 1 d . . .
Fe2 Fe 0.72914(8) 0.13907(10) 0.21151(7) 0.0381(3) Uani 1 1 d . . .
O3 O 0.6721(5) 0.0458(6) 0.2490(3) 0.059(2) Uani 1 1 d . . .
C21 C 0.6118(7) -0.0133(8) 0.2149(5) 0.050(3) Uani 1 1 d . . .
C22 C 0.5734(8) -0.0535(10) 0.2605(6) 0.065(3) Uani 1 1 d . . .
H23 H 0.5901 -0.0367 0.3125 0.078 Uiso 1 1 calc R . .
C23 C 0.5113(9) -0.1177(10) 0.2293(7) 0.075(4) Uani 1 1 d . . .
H24 H 0.4868 -0.1453 0.2600 0.090 Uiso 1 1 calc R . .
C24 C 0.4865(7) -0.1396(10) 0.1521(6) 0.062(3) Uani 1 1 d . . .
F3 F 0.4235(5) -0.2022(6) 0.1222(5) 0.091(3) Uani 1 1 d . . .
C25 C 0.5232(7) -0.1053(8) 0.1076(5) 0.050(3) Uani 1 1 d . . .
H25 H 0.5063 -0.1240 0.0559 0.060 Uiso 1 1 calc R . .
C26 C 0.5868(6) -0.0413(7) 0.1385(5) 0.042(2) Uani 1 1 d . . .
C27 C 0.6226(6) -0.0040(8) 0.0879(5) 0.045(2) Uani 1 1 d . . .
H26 H 0.6041 -0.0282 0.0375 0.053 Uiso 1 1 calc R . .
N5 N 0.6781(5) 0.0599(6) 0.1063(4) 0.0414(19) Uani 1 1 d . . .
C28 C 0.7088(7) 0.0960(9) 0.0487(5) 0.056(3) Uani 1 1 d . . .
H27 H 0.6773 0.0707 -0.0021 0.067 Uiso 1 1 calc R . .
H28 H 0.7612 0.0720 0.0615 0.067 Uiso 1 1 calc R . .
C29 C 0.7075(7) 0.2092(8) 0.0487(5) 0.054(3) Uani 1 1 d . . .
H29 H 0.7329 0.2351 0.0156 0.064 Uiso 1 1 calc R . .
H30 H 0.6546 0.2333 0.0294 0.064 Uiso 1 1 calc R . .
N6 N 0.7483(5) 0.2439(7) 0.1289(4) 0.0452(19) Uani 1 1 d . . .
H31 H 0.7998 0.2448 0.1383 0.054 Uiso 1 1 calc R . .
C30 C 0.7255(8) 0.3460(9) 0.1419(7) 0.061(3) Uani 1 1 d . . .
H32 H 0.7216 0.3889 0.0985 0.073 Uiso 1 1 calc R . .
H33 H 0.7641 0.3744 0.1881 0.073 Uiso 1 1 calc R . .
C31 C 0.6490(8) 0.3410(9) 0.1510(7) 0.066(3) Uani 1 1 d . . .
H34 H 0.6370 0.4063 0.1672 0.079 Uiso 1 1 calc R . .
H35 H 0.6089 0.3244 0.1018 0.079 Uiso 1 1 calc R . .
N7 N 0.6508(5) 0.2652(8) 0.2080(5) 0.055(2) Uani 1 1 d . . .
H36 H 0.6022 0.2401 0.1954 0.067 Uiso 1 1 calc R . .
C32 C 0.6759(13) 0.3086(15) 0.2872(8) 0.154(12) Uani 1 1 d . . .
H37 H 0.6990 0.3737 0.2856 0.185 Uiso 1 1 calc R . .
H38 H 0.6296 0.3215 0.2978 0.185 Uiso 1 1 calc R . .
C33 C 0.7227(9) 0.2612(18) 0.3453(8) 0.117(7) Uani 1 1 d . . .
H39 H 0.6934 0.2179 0.3664 0.141 Uiso 1 1 calc R . .
H40 H 0.7506 0.3094 0.3850 0.141 Uiso 1 1 calc R . .
N8 N 0.7792(6) 0.1986(7) 0.3257(5) 0.062(3) Uani 1 1 d . . .
C34 C 0.8444(7) 0.1827(9) 0.3755(6) 0.060(3) Uani 1 1 d . . .
H41 H 0.8547 0.2090 0.4245 0.072 Uiso 1 1 calc R . .
C35 C 0.9059(7) 0.1261(8) 0.3633(5) 0.048(3) Uani 1 1 d . . .
C36 C 0.9766(7) 0.1152(9) 0.4252(6) 0.061(3) Uani 1 1 d . . .
H42 H 0.9824 0.1385 0.4740 0.073 Uiso 1 1 calc R . .
C37 C 1.0363(8) 0.0704(10) 0.4133(6) 0.068(3) Uani 1 1 d . . .
F4 F 1.1056(5) 0.0596(8) 0.4745(5) 0.115(4) Uani 1 1 d . . .
C38 C 1.0313(7) 0.0371(9) 0.3409(7) 0.063(3) Uani 1 1 d . . .
H43 H 1.0737 0.0085 0.3337 0.076 Uiso 1 1 calc R . .
C39 C 0.9631(7) 0.0475(9) 0.2813(6) 0.054(3) Uani 1 1 d . . .
H44 H 0.9591 0.0271 0.2323 0.064 Uiso 1 1 calc R . .
C40 C 0.8986(6) 0.0880(7) 0.2912(5) 0.041(2) Uani 1 1 d . . .
O4 O 0.8304(5) 0.0869(6) 0.2315(4) 0.0546(19) Uani 1 1 d . . .
I1 I 0.91819(5) 0.21050(6) 0.06780(4) 0.0575(3) Uani 1 1 d . . .
I2 I 0.44873(5) 0.20042(6) 0.09787(4) 0.0588(3) Uani 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 O2 1.890(6) . ?
Fe1 O1 1.906(6) . ?
Fe1 N1 2.047(9) . ?
Fe1 N4 2.070(8) . ?
Fe1 N2 2.129(8) . ?
Fe1 N3 2.137(7) . ?
O1 C1 1.327(11) . ?
C1 C2 1.410(14) . ?
C1 C6 1.419(14) . ?
C2 C3 1.380(14) . ?
C2 H1 0.9300 . ?
C3 C4 1.362(16) . ?
C3 H2 0.9300 . ?
C4 C5 1.364(15) . ?
C4 F1 1.385(11) . ?
C5 C6 1.398(13) . ?
C5 H3 0.9300 . ?
C6 C7 1.433(14) . ?
C7 N1 1.286(12) . ?
C7 H4 0.9300 . ?
N1 C8 1.478(13) . ?
C8 C9 1.527(17) . ?
C8 H5 0.9700 . ?
C8 H6 0.9700 . ?
C9 N2 1.486(15) . ?
C9 H7 0.9700 . ?
C9 H8 0.9700 . ?
N2 C10 1.495(12) . ?
N2 H9 0.9100 . ?
C10 C11 1.519(13) . ?
C10 H10 0.9700 . ?
C10 H11 0.9700 . ?
C11 N3 1.478(12) . ?
C11 H12 0.9700 . ?
C11 H13 0.9700 . ?
N3 C12 1.479(14) . ?
N3 H14 0.9100 . ?
C12 C13 1.532(14) . ?
C12 H15 0.9700 . ?
C12 H16 0.9700 . ?
C13 N4 1.461(12) . ?
C13 H17 0.9700 . ?
C13 H18 0.9700 . ?
N4 C14 1.306(12) . ?
C14 C15 1.443(13) . ?
C14 H19 0.9300 . ?
C15 C20 1.380(15) . ?
C15 C16 1.448(15) . ?
C16 C17 1.332(13) . ?
C16 H20 0.9300 . ?
C17 F2 1.362(12) . ?
C17 C18 1.385(16) . ?
C18 C19 1.392(16) . ?
C18 H21 0.9300 . ?
C19 C20 1.396(13) . ?
C19 H22 0.9300 . ?
C20 O2 1.339(12) . ?
Fe2 O4 1.914(8) . ?
Fe2 O3 1.924(7) . ?
Fe2 N5 2.115(7) . ?
Fe2 N8 2.135(8) . ?
Fe2 N6 2.201(8) . ?
Fe2 N7 2.207(9) . ?
O3 C21 1.325(13) . ?
C21 C26 1.377(13) . ?
C21 C22 1.404(15) . ?
C22 C23 1.380(18) . ?
C22 H23 0.9300 . ?
C23 C24 1.370(16) . ?
C23 H24 0.9300 . ?
C24 C25 1.337(15) . ?
C24 F3 1.377(14) . ?
C25 C26 1.398(14) . ?
C25 H25 0.9300 . ?
C26 C27 1.431(13) . ?
C27 N5 1.283(13) . ?
C27 H26 0.9300 . ?
N5 C28 1.472(12) . ?
C28 C29 1.502(15) . ?
C28 H27 0.9700 . ?
C28 H28 0.9700 . ?
C29 N6 1.479(12) . ?
C29 H29 0.9700 . ?
C29 H30 0.9700 . ?
N6 C30 1.466(15) . ?
N6 H31 0.9100 . ?
C30 C31 1.499(17) . ?
C30 H32 0.9700 . ?
C30 H33 0.9700 . ?
C31 N7 1.454(15) . ?
C31 H34 0.9700 . ?
C31 H35 0.9700 . ?
N7 C32 1.491(17) . ?
N7 H36 0.9100 . ?
C32 C33 1.28(2) . ?
C32 H37 0.9700 . ?
C32 H38 0.9700 . ?
C33 N8 1.490(17) . ?
C33 H39 0.9700 . ?
C33 H40 0.9700 . ?
N8 C34 1.245(16) . ?
C34 C35 1.457(16) . ?
C34 H41 0.9300 . ?
C35 C40 1.396(12) . ?
C35 C36 1.401(15) . ?
C36 C37 1.350(18) . ?
C36 H42 0.9300 . ?
C37 F4 1.378(14) . ?
C37 C38 1.392(15) . ?
C38 C39 1.351(16) . ?
C38 H43 0.9300 . ?
C39 C40 1.390(15) . ?
C39 H44 0.9300 . ?
C40 O4 1.345(13) . ?

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 101.9(3) . . ?
O2 Fe1 N1 92.4(3) . . ?
O1 Fe1 N1 88.1(3) . . ?
O2 Fe1 N4 88.9(3) . . ?
O1 Fe1 N4 88.1(3) . . ?
N1 Fe1 N4 176.2(3) . . ?
O2 Fe1 N2 90.0(3) . . ?
O1 Fe1 N2 163.4(3) . . ?
N1 Fe1 N2 79.8(3) . . ?
N4 Fe1 N2 103.9(3) . . ?
O2 Fe1 N3 161.9(3) . . ?
O1 Fe1 N3 91.4(3) . . ?
N1 Fe1 N3 100.3(3) . . ?
N4 Fe1 N3 79.2(3) . . ?
N2 Fe1 N3 79.8(3) . . ?
C1 O1 Fe1 129.2(6) . . ?
O1 C1 C2 117.7(9) . . ?
O1 C1 C6 123.5(8) . . ?
C2 C1 C6 118.7(9) . . ?
C3 C2 C1 119.8(10) . . ?
C3 C2 H1 120.1 . . ?
C1 C2 H1 120.1 . . ?
C4 C3 C2 120.0(10) . . ?
C4 C3 H2 120.0 . . ?
C2 C3 H2 120.0 . . ?
C3 C4 C5 122.7(9) . . ?
C3 C4 F1 118.6(10) . . ?
C5 C4 F1 118.6(11) . . ?
C4 C5 C6 118.8(10) . . ?
C4 C5 H3 120.6 . . ?
C6 C5 H3 120.6 . . ?
C5 C6 C1 119.7(9) . . ?
C5 C6 C7 117.6(9) . . ?
C1 C6 C7 122.6(8) . . ?
N1 C7 C6 124.2(9) . . ?
N1 C7 H4 117.9 . . ?
C6 C7 H4 117.9 . . ?
C7 N1 C8 120.2(9) . . ?
C7 N1 Fe1 127.6(7) . . ?
C8 N1 Fe1 112.1(6) . . ?
N1 C8 C9 105.4(8) . . ?
N1 C8 H5 110.7 . . ?
C9 C8 H5 110.7 . . ?
N1 C8 H6 110.7 . . ?
C9 C8 H6 110.7 . . ?
H5 C8 H6 108.8 . . ?
N2 C9 C8 107.4(8) . . ?
N2 C9 H7 110.2 . . ?
C8 C9 H7 110.2 . . ?
N2 C9 H8 110.2 . . ?
C8 C9 H8 110.2 . . ?
H7 C9 H8 108.5 . . ?
C9 N2 C10 113.0(8) . . ?
C9 N2 Fe1 110.9(6) . . ?
C10 N2 Fe1 107.6(6) . . ?
C9 N2 H9 108.4 . . ?
C10 N2 H9 108.4 . . ?
Fe1 N2 H9 108.4 . . ?
N2 C10 C11 108.5(7) . . ?
N2 C10 H10 110.0 . . ?
C11 C10 H10 110.0 . . ?
N2 C10 H11 110.0 . . ?
C11 C10 H11 110.0 . . ?
H10 C10 H11 108.4 . . ?
N3 C11 C10 111.0(8) . . ?
N3 C11 H12 109.4 . . ?
C10 C11 H12 109.4 . . ?
N3 C11 H13 109.4 . . ?
C10 C11 H13 109.4 . . ?
H12 C11 H13 108.0 . . ?
C11 N3 C12 114.0(8) . . ?
C11 N3 Fe1 112.6(6) . . ?
C12 N3 Fe1 107.5(5) . . ?
C11 N3 H14 107.5 . . ?
C12 N3 H14 107.5 . . ?
Fe1 N3 H14 107.5 . . ?
N3 C12 C13 109.4(7) . . ?
N3 C12 H15 109.8 . . ?
C13 C12 H15 109.8 . . ?
N3 C12 H16 109.8 . . ?
C13 C12 H16 109.8 . . ?
H15 C12 H16 108.2 . . ?
N4 C13 C12 106.9(8) . . ?
N4 C13 H17 110.3 . . ?
C12 C13 H17 110.3 . . ?
N4 C13 H18 110.3 . . ?
C12 C13 H18 110.3 . . ?
H17 C13 H18 108.6 . . ?
C14 N4 C13 118.5(9) . . ?
C14 N4 Fe1 122.8(6) . . ?
C13 N4 Fe1 116.7(6) . . ?
N4 C14 C15 122.8(9) . . ?
N4 C14 H19 118.6 . . ?
C15 C14 H19 118.6 . . ?
C20 C15 C14 126.0(9) . . ?
C20 C15 C16 119.4(9) . . ?
C14 C15 C16 114.5(10) . . ?
C17 C16 C15 118.9(10) . . ?
C17 C16 H20 120.5 . . ?
C15 C16 H20 120.5 . . ?
C16 C17 F2 120.4(11) . . ?
C16 C17 C18 121.8(10) . . ?
F2 C17 C18 117.7(9) . . ?
C17 C18 C19 120.4(9) . . ?
C17 C18 H21 119.8 . . ?
C19 C18 H21 119.8 . . ?
C18 C19 C20 119.0(11) . . ?
C18 C19 H22 120.5 . . ?
C20 C19 H22 120.5 . . ?
O2 C20 C15 122.0(8) . . ?
O2 C20 C19 117.9(10) . . ?
C15 C20 C19 120.1(9) . . ?
C20 O2 Fe1 129.1(7) . . ?
O4 Fe2 O3 109.6(4) . . ?
O4 Fe2 N5 94.2(3) . . ?
O3 Fe2 N5 84.2(3) . . ?
O4 Fe2 N8 84.6(3) . . ?
O3 Fe2 N8 88.4(3) . . ?
N5 Fe2 N8 171.6(4) . . ?
O4 Fe2 N6 87.7(3) . . ?
O3 Fe2 N6 156.3(3) . . ?
N5 Fe2 N6 78.4(3) . . ?
N8 Fe2 N6 109.9(4) . . ?
O4 Fe2 N7 151.0(4) . . ?
O3 Fe2 N7 92.8(4) . . ?
N5 Fe2 N7 106.5(3) . . ?
N8 Fe2 N7 77.8(4) . . ?
N6 Fe2 N7 77.2(3) . . ?
C21 O3 Fe2 133.8(6) . . ?
O3 C21 C26 123.9(9) . . ?
O3 C21 C22 117.9(9) . . ?
C26 C21 C22 118.1(10) . . ?
C23 C22 C21 121.1(10) . . ?
C23 C22 H23 119.5 . . ?
C21 C22 H23 119.5 . . ?
C24 C23 C22 118.5(11) . . ?
C24 C23 H24 120.7 . . ?
C22 C23 H24 120.7 . . ?
C25 C24 C23 122.0(11) . . ?
C25 C24 F3 120.7(10) . . ?
C23 C24 F3 117.3(11) . . ?
C24 C25 C26 120.2(9) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C21 C26 C25 120.1(9) . . ?
C21 C26 C27 121.8(9) . . ?
C25 C26 C27 118.1(8) . . ?
N5 C27 C26 125.5(8) . . ?
N5 C27 H26 117.3 . . ?
C26 C27 H26 117.3 . . ?
C27 N5 C28 120.9(8) . . ?
C27 N5 Fe2 128.1(6) . . ?
C28 N5 Fe2 110.7(6) . . ?
N5 C28 C29 108.3(8) . . ?
N5 C28 H27 110.0 . . ?
C29 C28 H27 110.0 . . ?
N5 C28 H28 110.0 . . ?
C29 C28 H28 110.0 . . ?
H27 C28 H28 108.4 . . ?
N6 C29 C28 108.0(8) . . ?
N6 C29 H29 110.1 . . ?
C28 C29 H29 110.1 . . ?
N6 C29 H30 110.1 . . ?
C28 C29 H30 110.1 . . ?
H29 C29 H30 108.4 . . ?
C30 N6 C29 112.5(9) . . ?
C30 N6 Fe2 109.6(6) . . ?
C29 N6 Fe2 110.8(6) . . ?
C30 N6 H31 107.9 . . ?
C29 N6 H31 107.9 . . ?
Fe2 N6 H31 107.9 . . ?
N6 C30 C31 109.0(10) . . ?
N6 C30 H32 109.9 . . ?
C31 C30 H32 109.9 . . ?
N6 C30 H33 109.9 . . ?
C31 C30 H33 109.9 . . ?
H32 C30 H33 108.3 . . ?
N7 C31 C30 110.4(10) . . ?
N7 C31 H34 109.6 . . ?
C30 C31 H34 109.6 . . ?
N7 C31 H35 109.6 . . ?
C30 C31 H35 109.6 . . ?
H34 C31 H35 108.1 . . ?
C31 N7 C32 111.8(12) . . ?
C31 N7 Fe2 112.4(6) . . ?
C32 N7 Fe2 107.6(8) . . ?
C31 N7 H36 108.3 . . ?
C32 N7 H36 108.3 . . ?
Fe2 N7 H36 108.3 . . ?
C33 C32 N7 121.0(14) . . ?
C33 C32 H37 107.1 . . ?
N7 C32 H37 107.1 . . ?
C33 C32 H38 107.1 . . ?
N7 C32 H38 107.1 . . ?
H37 C32 H38 106.8 . . ?
C32 C33 N8 112.9(13) . . ?
C32 C33 H39 109.0 . . ?
N8 C33 H39 109.0 . . ?
C32 C33 H40 109.0 . . ?
N8 C33 H40 109.0 . . ?
H39 C33 H40 107.8 . . ?
C34 N8 C33 119.8(9) . . ?
C34 N8 Fe2 128.7(8) . . ?
C33 N8 Fe2 111.4(7) . . ?
N8 C34 C35 125.4(9) . . ?
N8 C34 H41 117.3 . . ?
C35 C34 H41 117.3 . . ?
C40 C35 C36 118.8(11) . . ?
C40 C35 C34 122.4(10) . . ?
C36 C35 C34 118.7(9) . . ?
C37 C36 C35 119.5(10) . . ?
C37 C36 H42 120.3 . . ?
C35 C36 H42 120.3 . . ?
C36 C37 F4 119.2(10) . . ?
C36 C37 C38 122.4(11) . . ?
F4 C37 C38 118.3(11) . . ?
C39 C38 C37 118.0(11) . . ?
C39 C38 H43 121.0 . . ?
C37 C38 H43 121.0 . . ?
C38 C39 C40 121.9(9) . . ?
C38 C39 H44 119.1 . . ?
C40 C39 H44 119.1 . . ?
O4 C40 C39 119.1(8) . . ?
O4 C40 C35 121.7(9) . . ?
C39 C40 C35 119.2(10) . . ?
C40 O4 Fe2 136.0(6) . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.427
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.087
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_1111
_database_code_depnum_ccdc_archive 'CCDC 2090175'
loop_
_audit_author_name
_audit_author_address
'zongmei yu'
;NJUPT
China
;
_audit_update_record             
;
2021-07-19 deposited with the CCDC.	2021-10-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H44 F4 Fe2 N10 O10'
_chemical_formula_weight         1012.55

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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                   18.222(9)
_cell_length_b                   13.004(6)
_cell_length_c                   18.856(9)
_cell_angle_alpha                90
_cell_angle_beta                 110.497(12)
_cell_angle_gamma                90
_cell_volume                     4185(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    8188
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      25.99

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_F_000             2088
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.783
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27628
_diffrn_reflns_av_unetI/netI     0.0564
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.484
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             8188
_reflns_number_gt                6408
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0679P)²+10.5467P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8188
_refine_ls_number_parameters     611
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0815
_refine_ls_R_factor_gt           0.0629
_refine_ls_wR_factor_ref         0.1712
_refine_ls_wR_factor_gt          0.1564
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_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 0.31321(3) 0.18519(4) -0.22888(3) 0.02855(16) Uani 1 1 d . . . . .
O1 O 0.30210(16) 0.1488(2) -0.33045(15) 0.0378(7) Uani 1 1 d . . . . .
C1 C 0.2381(2) 0.1271(3) -0.3879(2) 0.0317(8) Uani 1 1 d . . . . .
C2 C 0.2446(3) 0.0745(4) -0.4501(2) 0.0406(10) Uani 1 1 d . . . . .
H1 H 0.2951 0.0591 -0.4512 0.049 Uiso 1 1 calc R U . . .
C3 C 0.1787(3) 0.0443(4) -0.5103(2) 0.0433(10) Uani 1 1 d . . . . .
H2 H 0.1838 0.0082 -0.5522 0.052 Uiso 1 1 calc R U . . .
C4 C 0.1056(2) 0.0681(3) -0.5080(2) 0.0369(9) Uani 1 1 d . . . . .
F1 F 0.04161(16) 0.0355(2) -0.56672(14) 0.0529(7) Uani 1 1 d . . . . .
C5 C 0.0961(2) 0.1234(3) -0.4511(2) 0.0351(9) Uani 1 1 d . . . . .
H3 H 0.0450 0.1407 -0.4523 0.042 Uiso 1 1 calc R U . . .
C6 C 0.1624(2) 0.1553(3) -0.3899(2) 0.0307(8) Uani 1 1 d . . . . .
C7 C 0.1499(2) 0.2216(3) -0.3344(2) 0.0324(8) Uani 1 1 d . . . . .
H4 H 0.0976 0.2428 -0.3427 0.039 Uiso 1 1 calc R U . . .
N1 N 0.20372(19) 0.2548(2) -0.27424(18) 0.0311(7) Uani 1 1 d . . . . .
C8 C 0.1825(3) 0.3254(3) -0.2238(2) 0.0358(9) Uani 1 1 d . . . . .
H5 H 0.1255 0.3214 -0.2334 0.043 Uiso 1 1 calc R U . . .
H6 H 0.1955 0.3970 -0.2327 0.043 Uiso 1 1 calc R U . . .
C9 C 0.2287(3) 0.2933(3) -0.1428(2) 0.0377(9) Uani 1 1 d . . . . .
H7 H 0.2242 0.3468 -0.1073 0.045 Uiso 1 1 calc R U . . .
H8 H 0.2073 0.2282 -0.1309 0.045 Uiso 1 1 calc R U . . .
N2 N 0.3116(2) 0.2791(3) -0.13413(19) 0.0329(7) Uani 1 1 d . . . . .
H9 H 0.337(3) 0.244(4) -0.088(3) 0.043(13) Uiso 1 1 d . . . . .
C10 C 0.3564(3) 0.3758(3) -0.1281(2) 0.0361(9) Uani 1 1 d . . . . .
H10 H 0.4069 0.3704 -0.0854 0.043 Uiso 1 1 calc R U . . .
H11 H 0.3264 0.4336 -0.1173 0.043 Uiso 1 1 calc R U . . .
C11 C 0.3719(3) 0.3978(3) -0.2004(2) 0.0382(9) Uani 1 1 d . . . . .
H12 H 0.3237 0.4248 -0.2392 0.046 Uiso 1 1 calc R U . . .
H13 H 0.4133 0.4506 -0.1908 0.046 Uiso 1 1 calc R U . . .
N3 N 0.3967(2) 0.3030(3) -0.2282(2) 0.0365(8) Uani 1 1 d . . . . .
H14 H 0.390(4) 0.311(5) -0.277(4) 0.08(2) Uiso 1 1 d . . . . .
C12 C 0.4768(2) 0.2709(3) -0.1819(3) 0.0386(9) Uani 1 1 d . . . . .
H15 H 0.4866 0.2842 -0.1277 0.046 Uiso 1 1 calc R U . . .
H16 H 0.5157 0.3097 -0.1970 0.046 Uiso 1 1 calc R U . . .
C13 C 0.4832(3) 0.1579(3) -0.1951(2) 0.0384(9) Uani 1 1 d . . . . .
H17 H 0.4778 0.1447 -0.2484 0.046 Uiso 1 1 calc R U . . .
H18 H 0.5344 0.1309 -0.1617 0.046 Uiso 1 1 calc R U . . .
N4 N 0.41910(19) 0.1092(3) -0.17751(18) 0.0327(7) Uani 1 1 d . . . . .
C14 C 0.4328(3) 0.0350(3) -0.1302(2) 0.0360(9) Uani 1 1 d . . . . .
H19 H 0.4849 0.0094 -0.1100 0.043 Uiso 1 1 calc R U . . .
C15 C 0.3745(2) -0.0122(3) -0.1058(2) 0.0319(8) Uani 1 1 d . . . . .
C16 C 0.4008(3) -0.0830(3) -0.0456(2) 0.0380(9) Uani 1 1 d . . . . .
H20 H 0.4547 -0.1007 -0.0242 0.046 Uiso 1 1 calc R U . . .
C17 C 0.3480(3) -0.1251(3) -0.0189(2) 0.0422(10) Uani 1 1 d . . . . .
F2 F 0.37323(19) -0.1923(2) 0.04100(15) 0.0567(7) Uani 1 1 d . . . . .
C18 C 0.2687(3) -0.1054(4) -0.0500(2) 0.0430(10) Uani 1 1 d . . . . .
H21 H 0.2329 -0.1386 -0.0310 0.052 Uiso 1 1 calc R U . . .
C19 C 0.2427(3) -0.0371(3) -0.1086(2) 0.0381(9) Uani 1 1 d . . . . .
H22 H 0.1883 -0.0221 -0.1298 0.046 Uiso 1 1 calc R U . . .
C20 C 0.2940(2) 0.0110(3) -0.1380(2) 0.0318(8) Uani 1 1 d . . . . .
O2 O 0.26567(16) 0.0743(2) -0.19571(16) 0.0366(6) Uani 1 1 d . . . . .
Fe2 Fe 0.23339(3) 0.15847(4) 0.20939(3) 0.03108(16) Uani 1 1 d . . . . .
O3 O 0.17646(19) 0.0660(2) 0.24931(16) 0.0440(7) Uani 1 1 d . . . . .
C21 C 0.1154(2) 0.0051(3) 0.2182(2) 0.0365(9) Uani 1 1 d . . . . .
C22 C 0.0769(3) -0.0360(4) 0.2636(3) 0.0504(12) Uani 1 1 d . . . . .
H23 H 0.0948 -0.0192 0.3160 0.060 Uiso 1 1 calc R U . . .
C23 C 0.0138(3) -0.1003(4) 0.2346(3) 0.0568(13) Uani 1 1 d . . . . .
H24 H -0.0126 -0.1271 0.2659 0.068 Uiso 1 1 calc R U . . .
C24 C -0.0104(3) -0.1252(4) 0.1586(3) 0.0563(13) Uani 1 1 d . . . . .
F3 F -0.0734(2) -0.1880(3) 0.1299(2) 0.0876(12) Uani 1 1 d . . . . .
C25 C 0.0259(3) -0.0895(4) 0.1123(3) 0.0507(12) Uani 1 1 d . . . . .
H25 H 0.0079 -0.1088 0.0605 0.061 Uiso 1 1 calc R U . . .
C26 C 0.0903(3) -0.0238(3) 0.1415(2) 0.0365(9) Uani 1 1 d . . . . .
C27 C 0.1275(3) 0.0115(3) 0.0907(2) 0.0414(10) Uani 1 1 d . . . . .
H26 H 0.1086 -0.0147 0.0405 0.050 Uiso 1 1 calc R U . . .
N5 N 0.1843(2) 0.0757(3) 0.1078(2) 0.0409(8) Uani 1 1 d . . . . .
C28 C 0.2167(4) 0.1076(4) 0.0502(3) 0.0589(14) Uani 1 1 d . . . . .
H27 H 0.1860 0.0774 0.0004 0.071 Uiso 1 1 calc R U . . .
H28 H 0.2718 0.0849 0.0644 0.071 Uiso 1 1 calc R U . . .
C29 C 0.2117(4) 0.2224(4) 0.0469(3) 0.0610(15) Uani 1 1 d . . . . .
H29 H 0.2377 0.2494 0.0126 0.073 Uiso 1 1 calc R U . . .
H30 H 0.1562 0.2445 0.0275 0.073 Uiso 1 1 calc R U . . .
N6 N 0.2511(2) 0.2614(3) 0.1244(2) 0.0415(8) Uani 1 1 d . . . . .
H31 H 0.304(3) 0.265(3) 0.134(2) 0.025(10) Uiso 1 1 d . . . . .
C30 C 0.2249(3) 0.3658(3) 0.1344(3) 0.0468(11) Uani 1 1 d . . . . .
H32 H 0.2196 0.4082 0.0893 0.056 Uiso 1 1 calc R U . . .
H33 H 0.2639 0.3989 0.1791 0.056 Uiso 1 1 calc R U . . .
C31 C 0.1476(3) 0.3581(4) 0.1453(3) 0.0483(11) Uani 1 1 d . . . . .
H34 H 0.1320 0.4265 0.1583 0.058 Uiso 1 1 calc R U . . .
H35 H 0.1069 0.3346 0.0978 0.058 Uiso 1 1 calc R U . . .
N7 N 0.1535(2) 0.2855(3) 0.2060(2) 0.0431(9) Uani 1 1 d . . . . .
H36 H 0.115(3) 0.255(4) 0.199(3) 0.047(16) Uiso 1 1 d . . . . .
C32 C 0.1810(5) 0.3374(7) 0.2819(3) 0.098(3) Uani 1 1 d . . . . .
H37 H 0.2119 0.3987 0.2786 0.118 Uiso 1 1 calc R U . . .
H38 H 0.1343 0.3622 0.2922 0.118 Uiso 1 1 calc R U . . .
C33 C 0.2253(4) 0.2797(6) 0.3424(3) 0.087(3) Uani 1 1 d . . . . .
H39 H 0.1910 0.2331 0.3584 0.104 Uiso 1 1 calc R U . . .
H40 H 0.2530 0.3254 0.3855 0.104 Uiso 1 1 calc R U . . .
N8 N 0.2822(2) 0.2194(3) 0.3216(2) 0.0511(11) Uani 1 1 d . . . . .
C34 C 0.3484(3) 0.1999(4) 0.3726(3) 0.0499(12) Uani 1 1 d . . . . .
H41 H 0.3582 0.2255 0.4223 0.060 Uiso 1 1 calc R U . . .
C35 C 0.4089(2) 0.1412(3) 0.3586(3) 0.0399(10) Uani 1 1 d . . . . .
C36 C 0.4777(3) 0.1244(4) 0.4211(3) 0.0590(15) Uani 1 1 d . . . . .
H42 H 0.4824 0.1490 0.4699 0.071 Uiso 1 1 calc R U . . .
C37 C 0.5370(3) 0.0726(5) 0.4101(3) 0.0604(15) Uani 1 1 d . . . . .
F4 F 0.6038(2) 0.0543(4) 0.4713(2) 0.1007(16) Uani 1 1 d . . . . .
C38 C 0.5343(3) 0.0392(4) 0.3398(3) 0.0484(11) Uani 1 1 d . . . . .
H43 H 0.5783 0.0058 0.3340 0.058 Uiso 1 1 calc R U . . .
C39 C 0.4671(2) 0.0550(3) 0.2784(3) 0.0396(10) Uani 1 1 d . . . . .
H44 H 0.4649 0.0332 0.2296 0.048 Uiso 1 1 calc R U . . .
C40 C 0.4019(2) 0.1027(3) 0.2866(2) 0.0359(9) Uani 1 1 d . . . . .
O4 O 0.33666(18) 0.1089(3) 0.22716(17) 0.0436(7) Uani 1 1 d . . . . .
N9 N 0.4209(2) 0.2234(3) 0.0620(2) 0.0422(9) Uani 1 1 d . . . . .
O5 O 0.4631(3) 0.1887(4) 0.1237(2) 0.0884(15) Uani 1 1 d . . . . .
O6 O 0.3822(4) 0.2985(4) 0.0585(3) 0.1067(19) Uani 1 1 d . . . . .
O7 O 0.4205(3) 0.1849(4) 0.0039(2) 0.101(2) Uani 1 1 d . . . . .
N10 N -0.0366(3) 0.1829(3) 0.0946(2) 0.0499(10) Uani 1 1 d . . . . .
O8 O -0.0127(3) 0.2076(4) 0.1619(2) 0.0775(13) Uani 1 1 d . . . . .
O9 O 0.0072(3) 0.1977(4) 0.0577(2) 0.0815(13) Uani 1 1 d . . . . .
O10 O -0.0978(3) 0.1420(6) 0.0646(4) 0.137(3) Uani 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 O2 1.897(3) . ?
Fe1 O1 1.914(3) . ?
Fe1 N4 2.081(3) . ?
Fe1 N1 2.082(3) . ?
Fe1 N3 2.156(4) . ?
Fe1 N2 2.172(3) . ?
O1 C1 1.315(5) . ?
C1 C2 1.397(6) . ?
C1 C6 1.415(6) . ?
C2 C3 1.389(6) . ?
C2 H1 0.9500 . ?
C3 C4 1.384(6) . ?
C3 H2 0.9500 . ?
C4 C5 1.352(6) . ?
C4 F1 1.364(5) . ?
C5 C6 1.409(6) . ?
C5 H3 0.9500 . ?
C6 C7 1.436(6) . ?
C7 N1 1.287(5) . ?
C7 H4 0.9500 . ?
N1 C8 1.468(5) . ?
C8 C9 1.522(6) . ?
C8 H5 0.9900 . ?
C8 H6 0.9900 . ?
C9 N2 1.473(5) . ?
C9 H7 0.9900 . ?
C9 H8 0.9900 . ?
N2 C10 1.482(5) . ?
N2 H9 0.94(5) . ?
C10 C11 1.513(6) . ?
C10 H10 0.9900 . ?
C10 H11 0.9900 . ?
C11 N3 1.471(5) . ?
C11 H12 0.9900 . ?
C11 H13 0.9900 . ?
N3 C12 1.475(6) . ?
N3 H14 0.89(7) . ?
C12 C13 1.501(6) . ?
C12 H15 0.9900 . ?
C12 H16 0.9900 . ?
C13 N4 1.465(5) . ?
C13 H17 0.9900 . ?
C13 H18 0.9900 . ?
N4 C14 1.277(5) . ?
C14 C15 1.435(6) . ?
C14 H19 0.9500 . ?
C15 C16 1.410(6) . ?
C15 C20 1.410(6) . ?
C16 C17 1.348(7) . ?
C16 H20 0.9500 . ?
C17 F2 1.373(5) . ?
C17 C18 1.380(7) . ?
C18 C19 1.367(6) . ?
C18 H21 0.9500 . ?
C19 C20 1.391(6) . ?
C19 H22 0.9500 . ?
C20 O2 1.317(5) . ?
Fe2 O4 1.904(3) . ?
Fe2 O3 1.906(3) . ?
Fe2 N5 2.105(4) . ?
Fe2 N8 2.140(4) . ?
Fe2 N7 2.188(4) . ?
Fe2 N6 2.198(4) . ?
O3 C21 1.324(5) . ?
C21 C22 1.390(6) . ?
C21 C26 1.407(6) . ?
C22 C23 1.371(7) . ?
C22 H23 0.9500 . ?
C23 C24 1.381(8) . ?
C23 H24 0.9500 . ?
C24 C25 1.349(7) . ?
C24 F3 1.358(6) . ?
C25 C26 1.400(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.427(6) . ?
C27 N5 1.281(6) . ?
C27 H26 0.9500 . ?
N5 C28 1.466(6) . ?
C28 C29 1.495(8) . ?
C28 H27 0.9900 . ?
C28 H28 0.9900 . ?
C29 N6 1.475(6) . ?
C29 H29 0.9900 . ?
C29 H30 0.9900 . ?
N6 C30 1.473(6) . ?
N6 H31 0.91(4) . ?
C30 C31 1.498(7) . ?
C30 H32 0.9900 . ?
C30 H33 0.9900 . ?
C31 N7 1.457(6) . ?
C31 H34 0.9900 . ?
C31 H35 0.9900 . ?
N7 C32 1.501(7) . ?
N7 H36 0.78(5) . ?
C32 C33 1.370(9) . ?
C32 H37 0.9900 . ?
C32 H38 0.9900 . ?
C33 N8 1.459(6) . ?
C33 H39 0.9900 . ?
C33 H40 0.9900 . ?
N8 C34 1.277(6) . ?
C34 C35 1.440(6) . ?
C34 H41 0.9500 . ?
C35 C36 1.405(7) . ?
C35 C40 1.409(6) . ?
C36 C37 1.349(7) . ?
C36 H42 0.9500 . ?
C37 F4 1.373(6) . ?
C37 C38 1.379(7) . ?
C38 C39 1.376(6) . ?
C38 H43 0.9500 . ?
C39 C40 1.395(6) . ?
C39 H44 0.9500 . ?
C40 O4 1.321(5) . ?
N9 O6 1.193(6) . ?
N9 O7 1.203(5) . ?
N9 O5 1.234(5) . ?
N10 O10 1.185(6) . ?
N10 O8 1.232(6) . ?
N10 O9 1.243(6) . ?

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 103.99(13) . . ?
O2 Fe1 N4 86.65(13) . . ?
O1 Fe1 N4 95.99(13) . . ?
O2 Fe1 N1 89.03(13) . . ?
O1 Fe1 N1 86.90(12) . . ?
N4 Fe1 N1 175.28(13) . . ?
O2 Fe1 N3 160.19(13) . . ?
O1 Fe1 N3 90.49(13) . . ?
N4 Fe1 N3 78.33(14) . . ?
N1 Fe1 N3 105.43(14) . . ?
O2 Fe1 N2 90.97(13) . . ?
O1 Fe1 N2 159.21(14) . . ?
N4 Fe1 N2 99.28(13) . . ?
N1 Fe1 N2 78.87(13) . . ?
N3 Fe1 N2 78.94(14) . . ?
C1 O1 Fe1 129.1(3) . . ?
O1 C1 C2 119.0(4) . . ?
O1 C1 C6 122.8(4) . . ?
C2 C1 C6 118.2(4) . . ?
C3 C2 C1 121.4(4) . . ?
C3 C2 H1 119.3 . . ?
C1 C2 H1 119.3 . . ?
C4 C3 C2 118.5(4) . . ?
C4 C3 H2 120.8 . . ?
C2 C3 H2 120.8 . . ?
C5 C4 F1 119.9(4) . . ?
C5 C4 C3 122.4(4) . . ?
F1 C4 C3 117.6(4) . . ?
C4 C5 C6 119.6(4) . . ?
C4 C5 H3 120.2 . . ?
C6 C5 H3 120.2 . . ?
C5 C6 C1 119.6(4) . . ?
C5 C6 C7 117.6(4) . . ?
C1 C6 C7 122.6(4) . . ?
N1 C7 C6 125.2(4) . . ?
N1 C7 H4 117.4 . . ?
C6 C7 H4 117.4 . . ?
C7 N1 C8 119.2(3) . . ?
C7 N1 Fe1 122.8(3) . . ?
C8 N1 Fe1 116.0(2) . . ?
N1 C8 C9 107.4(3) . . ?
N1 C8 H5 110.2 . . ?
C9 C8 H5 110.2 . . ?
N1 C8 H6 110.2 . . ?
C9 C8 H6 110.2 . . ?
H5 C8 H6 108.5 . . ?
N2 C9 C8 109.4(3) . . ?
N2 C9 H7 109.8 . . ?
C8 C9 H7 109.8 . . ?
N2 C9 H8 109.8 . . ?
C8 C9 H8 109.8 . . ?
H7 C9 H8 108.2 . . ?
C9 N2 C10 114.7(3) . . ?
C9 N2 Fe1 106.7(2) . . ?
C10 N2 Fe1 112.0(2) . . ?
C9 N2 H9 109(3) . . ?
C10 N2 H9 105(3) . . ?
Fe1 N2 H9 110(3) . . ?
N2 C10 C11 111.2(3) . . ?
N2 C10 H10 109.4 . . ?
C11 C10 H10 109.4 . . ?
N2 C10 H11 109.4 . . ?
C11 C10 H11 109.4 . . ?
H10 C10 H11 108.0 . . ?
N3 C11 C10 109.9(3) . . ?
N3 C11 H12 109.7 . . ?
C10 C11 H12 109.7 . . ?
N3 C11 H13 109.7 . . ?
C10 C11 H13 109.7 . . ?
H12 C11 H13 108.2 . . ?
C11 N3 C12 113.0(3) . . ?
C11 N3 Fe1 107.1(3) . . ?
C12 N3 Fe1 110.6(3) . . ?
C11 N3 H14 109(4) . . ?
C12 N3 H14 113(4) . . ?
Fe1 N3 H14 103(4) . . ?
N3 C12 C13 107.3(3) . . ?
N3 C12 H15 110.3 . . ?
C13 C12 H15 110.3 . . ?
N3 C12 H16 110.3 . . ?
C13 C12 H16 110.3 . . ?
H15 C12 H16 108.5 . . ?
N4 C13 C12 105.8(3) . . ?
N4 C13 H17 110.6 . . ?
C12 C13 H17 110.6 . . ?
N4 C13 H18 110.6 . . ?
C12 C13 H18 110.6 . . ?
H17 C13 H18 108.7 . . ?
C14 N4 C13 120.6(4) . . ?
C14 N4 Fe1 127.3(3) . . ?
C13 N4 Fe1 111.8(3) . . ?
N4 C14 C15 124.1(4) . . ?
N4 C14 H19 117.9 . . ?
C15 C14 H19 117.9 . . ?
C16 C15 C20 119.7(4) . . ?
C16 C15 C14 117.2(4) . . ?
C20 C15 C14 123.1(4) . . ?
C17 C16 C15 118.8(4) . . ?
C17 C16 H20 120.6 . . ?
C15 C16 H20 120.6 . . ?
C16 C17 F2 119.3(4) . . ?
C16 C17 C18 122.9(4) . . ?
F2 C17 C18 117.8(4) . . ?
C19 C18 C17 118.6(4) . . ?
C19 C18 H21 120.7 . . ?
C17 C18 H21 120.7 . . ?
C18 C19 C20 121.6(4) . . ?
C18 C19 H22 119.2 . . ?
C20 C19 H22 119.2 . . ?
O2 C20 C19 119.1(4) . . ?
O2 C20 C15 122.5(4) . . ?
C19 C20 C15 118.4(4) . . ?
C20 O2 Fe1 130.9(3) . . ?
O4 Fe2 O3 110.98(15) . . ?
O4 Fe2 N5 93.79(14) . . ?
O3 Fe2 N5 85.43(14) . . ?
O4 Fe2 N8 84.75(13) . . ?
O3 Fe2 N8 86.45(16) . . ?
N5 Fe2 N8 170.62(17) . . ?
O4 Fe2 N7 150.10(16) . . ?
O3 Fe2 N7 92.25(16) . . ?
N5 Fe2 N7 107.03(16) . . ?
N8 Fe2 N7 77.96(15) . . ?
O4 Fe2 N6 86.90(15) . . ?
O3 Fe2 N6 155.69(14) . . ?
N5 Fe2 N6 76.79(15) . . ?
N8 Fe2 N6 112.32(17) . . ?
N7 Fe2 N6 77.57(15) . . ?
C21 O3 Fe2 133.7(3) . . ?
O3 C21 C22 118.9(4) . . ?
O3 C21 C26 122.4(4) . . ?
C22 C21 C26 118.6(4) . . ?
C23 C22 C21 121.5(5) . . ?
C23 C22 H23 119.3 . . ?
C21 C22 H23 119.3 . . ?
C22 C23 C24 118.4(5) . . ?
C22 C23 H24 120.8 . . ?
C24 C23 H24 120.8 . . ?
C25 C24 F3 119.2(5) . . ?
C25 C24 C23 122.6(5) . . ?
F3 C24 C23 118.2(5) . . ?
C24 C25 C26 119.4(4) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
C25 C26 C21 119.5(4) . . ?
C25 C26 C27 117.5(4) . . ?
C21 C26 C27 123.0(4) . . ?
N5 C27 C26 124.9(4) . . ?
N5 C27 H26 117.6 . . ?
C26 C27 H26 117.6 . . ?
C27 N5 C28 119.9(4) . . ?
C27 N5 Fe2 127.7(3) . . ?
C28 N5 Fe2 112.1(3) . . ?
N5 C28 C29 106.2(4) . . ?
N5 C28 H27 110.5 . . ?
C29 C28 H27 110.5 . . ?
N5 C28 H28 110.5 . . ?
C29 C28 H28 110.5 . . ?
H27 C28 H28 108.7 . . ?
N6 C29 C28 107.5(4) . . ?
N6 C29 H29 110.2 . . ?
C28 C29 H29 110.2 . . ?
N6 C29 H30 110.2 . . ?
C28 C29 H30 110.2 . . ?
H29 C29 H30 108.5 . . ?
C30 N6 C29 112.2(4) . . ?
C30 N6 Fe2 109.3(3) . . ?
C29 N6 Fe2 111.6(3) . . ?
C30 N6 H31 107(3) . . ?
C29 N6 H31 109(3) . . ?
Fe2 N6 H31 107(3) . . ?
N6 C30 C31 108.5(4) . . ?
N6 C30 H32 110.0 . . ?
C31 C30 H32 110.0 . . ?
N6 C30 H33 110.0 . . ?
C31 C30 H33 110.0 . . ?
H32 C30 H33 108.4 . . ?
N7 C31 C30 109.7(4) . . ?
N7 C31 H34 109.7 . . ?
C30 C31 H34 109.7 . . ?
N7 C31 H35 109.7 . . ?
C30 C31 H35 109.7 . . ?
H34 C31 H35 108.2 . . ?
C31 N7 C32 111.4(5) . . ?
C31 N7 Fe2 112.2(3) . . ?
C32 N7 Fe2 108.4(3) . . ?
C31 N7 H36 113(4) . . ?
C32 N7 H36 111(4) . . ?
Fe2 N7 H36 100(4) . . ?
C33 C32 N7 116.8(6) . . ?
C33 C32 H37 108.1 . . ?
N7 C32 H37 108.1 . . ?
C33 C32 H38 108.1 . . ?
N7 C32 H38 108.1 . . ?
H37 C32 H38 107.3 . . ?
C32 C33 N8 109.7(5) . . ?
C32 C33 H39 109.7 . . ?
N8 C33 H39 109.7 . . ?
C32 C33 H40 109.7 . . ?
N8 C33 H40 109.7 . . ?
H39 C33 H40 108.2 . . ?
C34 N8 C33 118.5(4) . . ?
C34 N8 Fe2 128.8(3) . . ?
C33 N8 Fe2 112.1(3) . . ?
N8 C34 C35 123.3(4) . . ?
N8 C34 H41 118.3 . . ?
C35 C34 H41 118.3 . . ?
C36 C35 C40 120.4(4) . . ?
C36 C35 C34 116.4(4) . . ?
C40 C35 C34 123.3(4) . . ?
C37 C36 C35 118.4(5) . . ?
C37 C36 H42 120.8 . . ?
C35 C36 H42 120.8 . . ?
C36 C37 F4 118.7(5) . . ?
C36 C37 C38 123.0(5) . . ?
F4 C37 C38 118.4(4) . . ?
C39 C38 C37 118.9(4) . . ?
C39 C38 H43 120.5 . . ?
C37 C38 H43 120.5 . . ?
C38 C39 C40 120.9(4) . . ?
C38 C39 H44 119.5 . . ?
C40 C39 H44 119.5 . . ?
O4 C40 C39 118.7(4) . . ?
O4 C40 C35 123.1(4) . . ?
C39 C40 C35 118.2(4) . . ?
C40 O4 Fe2 135.3(3) . . ?
O6 N9 O7 118.4(5) . . ?
O6 N9 O5 120.9(5) . . ?
O7 N9 O5 120.7(5) . . ?
O10 N10 O8 122.8(6) . . ?
O10 N10 O9 118.9(5) . . ?
O8 N10 O9 118.2(5) . . ?

_refine_diff_density_max         0.806
_refine_diff_density_min         -1.158
_refine_diff_density_rms         0.088


_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_1111_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2090176'
loop_
_audit_author_name
_audit_author_address
'zongmei yu'
;NJUPT
China
;
_audit_update_record             
;
2021-07-19 deposited with the CCDC.	2021-10-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H42 F4 Fe2 N10 O10'
_chemical_formula_weight         1010.53

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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                   18.433(4)
_cell_length_b                   13.214(3)
_cell_length_c                   18.843(4)
_cell_angle_alpha                90
_cell_angle_beta                 110.931(5)
_cell_angle_gamma                90
_cell_volume                     4286.7(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    10083
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      27.87

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_F_000             2080
_exptl_transmission_factor_min   0.898
_exptl_transmission_factor_max   0.912
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.765
_shelx_estimated_absorpt_T_min   0.901
_shelx_estimated_absorpt_T_max   0.914
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32658
_diffrn_reflns_av_unetI/netI     0.0442
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.468
_diffrn_reflns_theta_max         27.877
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             10083
_reflns_number_gt                7162
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0624P)²+8.0984P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10083
_refine_ls_number_parameters     611
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0932
_refine_ls_R_factor_gt           0.0620
_refine_ls_wR_factor_ref         0.1665
_refine_ls_wR_factor_gt          0.1455
_refine_ls_goodness_of_fit_ref   1.029
_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 0.18794(3) 0.81567(4) 0.22845(3) 0.03551(14) Uani 1 1 d . . . . .
O1 O 0.19878(15) 0.8523(2) 0.32972(14) 0.0483(6) Uani 1 1 d . . . . .
C1 C 0.2626(2) 0.8732(3) 0.38803(18) 0.0393(7) Uani 1 1 d . . . . .
C2 C 0.2557(2) 0.9259(3) 0.4501(2) 0.0514(9) Uani 1 1 d . . . . .
H1 H 0.2067 0.9409 0.4507 0.062 Uiso 1 1 calc R U . . .
C3 C 0.3210(3) 0.9557(3) 0.5102(2) 0.0557(10) Uani 1 1 d . . . . .
H2 H 0.3162 0.9916 0.5508 0.067 Uiso 1 1 calc R U . . .
C4 C 0.3931(2) 0.9316(3) 0.5091(2) 0.0512(10) Uani 1 1 d . . . . .
F1 F 0.45707(15) 0.9642(2) 0.56796(14) 0.0745(8) Uani 1 1 d . . . . .
C5 C 0.4030(2) 0.8763(3) 0.4526(2) 0.0465(9) Uani 1 1 d . . . . .
H3 H 0.4526 0.8591 0.4547 0.056 Uiso 1 1 calc R U . . .
C6 C 0.3374(2) 0.8451(3) 0.39079(19) 0.0389(7) Uani 1 1 d . . . . .
C7 C 0.3499(2) 0.7790(3) 0.33560(19) 0.0403(8) Uani 1 1 d . . . . .
H4 H 0.4007 0.7585 0.3444 0.048 Uiso 1 1 calc R U . . .
N1 N 0.29684(17) 0.7461(2) 0.27524(15) 0.0384(6) Uani 1 1 d . . . . .
C8 C 0.3178(2) 0.6759(3) 0.2248(2) 0.0456(8) Uani 1 1 d . . . . .
H5 H 0.3056 0.6068 0.2340 0.055 Uiso 1 1 calc R U . . .
H6 H 0.3730 0.6801 0.2341 0.055 Uiso 1 1 calc R U . . .
C9 C 0.2717(2) 0.7060(3) 0.1440(2) 0.0472(9) Uani 1 1 d . . . . .
H7 H 0.2924 0.7683 0.1317 0.057 Uiso 1 1 calc R U . . .
H8 H 0.2758 0.6538 0.1095 0.057 Uiso 1 1 calc R U . . .
N2 N 0.18956(19) 0.7204(2) 0.13474(17) 0.0420(7) Uani 1 1 d . . . . .
H9 H 0.166(2) 0.753(3) 0.098(2) 0.051(12) Uiso 1 1 d . . . . .
C10 C 0.1444(2) 0.6245(3) 0.1284(2) 0.0480(9) Uani 1 1 d . . . . .
C11 C 0.1292(2) 0.6045(3) 0.2011(2) 0.0488(9) Uani 1 1 d . . . . .
H10 H 0.0889 0.5538 0.1919 0.059 Uiso 1 1 calc R U . . .
H11 H 0.1761 0.5788 0.2397 0.059 Uiso 1 1 calc R U . . .
N3 N 0.10498(19) 0.6988(2) 0.22770(17) 0.0437(7) Uani 1 1 d . . . . .
H12 H 0.109(3) 0.693(4) 0.271(3) 0.065(15) Uiso 1 1 d . . . . .
C12 C 0.0253(2) 0.7314(3) 0.1811(2) 0.0492(9) Uani 1 1 d . . . . .
H13 H -0.0124 0.6949 0.1963 0.059 Uiso 1 1 calc R U . . .
H14 H 0.0150 0.7174 0.1278 0.059 Uiso 1 1 calc R U . . .
C13 C 0.0191(2) 0.8431(3) 0.1930(2) 0.0480(9) Uani 1 1 d . . . . .
H15 H -0.0305 0.8688 0.1592 0.058 Uiso 1 1 calc R U . . .
H16 H 0.0237 0.8567 0.2450 0.058 Uiso 1 1 calc R U . . .
N4 N 0.08289(17) 0.8911(2) 0.17642(16) 0.0403(6) Uani 1 1 d . . . . .
C14 C 0.0689(2) 0.9649(3) 0.1290(2) 0.0431(8) Uani 1 1 d . . . . .
H17 H 0.0183 0.9892 0.1088 0.052 Uiso 1 1 calc R U . . .
C15 C 0.1267(2) 1.0122(3) 0.10509(19) 0.0408(8) Uani 1 1 d . . . . .
C16 C 0.1005(2) 1.0826(3) 0.0445(2) 0.0495(9) Uani 1 1 d . . . . .
H18 H 0.0482 1.0995 0.0231 0.059 Uiso 1 1 calc R U . . .
C17 C 0.1532(3) 1.1249(3) 0.0182(2) 0.0528(10) Uani 1 1 d . . . . .
F2 F 0.12821(18) 1.1915(2) -0.04088(14) 0.0754(8) Uani 1 1 d . . . . .
C18 C 0.2314(3) 1.1045(3) 0.0487(2) 0.0544(10) Uani 1 1 d . . . . .
H19 H 0.2658 1.1359 0.0297 0.065 Uiso 1 1 calc R U . . .
C19 C 0.2578(2) 1.0367(3) 0.1081(2) 0.0455(8) Uani 1 1 d . . . . .
H20 H 0.3106 1.0228 0.1293 0.055 Uiso 1 1 calc R U . . .
C20 C 0.2068(2) 0.9886(3) 0.13697(18) 0.0391(8) Uani 1 1 d . . . . .
O2 O 0.23509(14) 0.92555(19) 0.19489(14) 0.0450(6) Uani 1 1 d . . . . .
O3 O 0.32328(18) 0.9381(2) 0.75031(14) 0.0589(8) Uani 1 1 d . . . . .
C21 C 0.3844(2) 0.9979(3) 0.7813(2) 0.0488(9) Uani 1 1 d . . . . .
C22 C 0.4227(3) 1.0377(4) 0.7357(3) 0.0659(12) Uani 1 1 d . . . . .
H21 H 0.4053 1.0208 0.6844 0.079 Uiso 1 1 calc R U . . .
C23 C 0.4856(3) 1.1013(4) 0.7647(3) 0.0747(14) Uani 1 1 d . . . . .
H22 H 0.5105 1.1273 0.7336 0.090 Uiso 1 1 calc R U . . .
C24 C 0.5108(3) 1.1256(4) 0.8405(3) 0.0750(14) Uani 1 1 d . . . . .
F3 F 0.5735(2) 1.1876(3) 0.8690(2) 0.1141(13) Uani 1 1 d . . . . .
C25 C 0.4745(3) 1.0912(4) 0.8871(3) 0.0653(12) Uani 1 1 d . . . . .
H23 H 0.4921 1.1105 0.9379 0.078 Uiso 1 1 calc R U . . .
C26 C 0.4099(2) 1.0260(3) 0.8580(2) 0.0465(9) Uani 1 1 d . . . . .
C27 C 0.3741(2) 0.9899(3) 0.9090(2) 0.0522(10) Uani 1 1 d . . . . .
H24 H 0.3935 1.0140 0.9587 0.063 Uiso 1 1 calc R U . . .
N5 N 0.3178(2) 0.9275(3) 0.89224(17) 0.0488(8) Uani 1 1 d . . . . .
C28 C 0.2875(3) 0.8945(4) 0.9508(3) 0.0713(14) Uani 1 1 d . . . . .
H25 H 0.2344 0.9171 0.9384 0.086 Uiso 1 1 calc R U . . .
H26 H 0.3188 0.9220 0.9999 0.086 Uiso 1 1 calc R U . . .
C29 C 0.2913(4) 0.7817(4) 0.9523(2) 0.0752(15) Uani 1 1 d . . . . .
H27 H 0.3450 0.7597 0.9701 0.090 Uiso 1 1 calc R U . . .
H28 H 0.2674 0.7556 0.9868 0.090 Uiso 1 1 calc R U . . .
N6 N 0.2499(2) 0.7429(3) 0.8749(2) 0.0529(8) Uani 1 1 d . . . . .
H29 H 0.203(3) 0.742(4) 0.860(3) 0.080(18) Uiso 1 1 d . . . . .
C30 C 0.2744(3) 0.6399(3) 0.8633(3) 0.0650(12) Uani 1 1 d . . . . .
H30 H 0.2358 0.6095 0.8189 0.078 Uiso 1 1 calc R U . . .
H31 H 0.2793 0.5980 0.9071 0.078 Uiso 1 1 calc R U . . .
C31 C 0.3512(3) 0.6461(3) 0.8524(3) 0.0650(12) Uani 1 1 d . . . . .
H32 H 0.3915 0.6652 0.8998 0.078 Uiso 1 1 calc R U . . .
H33 H 0.3644 0.5804 0.8375 0.078 Uiso 1 1 calc R U . . .
N7 N 0.3470(2) 0.7207(3) 0.7938(2) 0.0561(9) Uani 1 1 d . . . . .
H34 H 0.385(3) 0.753(4) 0.799(3) 0.08(2) Uiso 1 1 d . . . . .
C32 C 0.3225(4) 0.6706(6) 0.7189(3) 0.110(2) Uani 1 1 d D U . . .
H35 H 0.3688 0.6537 0.7083 0.132 Uiso 1 1 calc R U . . .
H36 H 0.2973 0.6074 0.7226 0.132 Uiso 1 1 calc R U . . .
C33 C 0.2726(3) 0.7240(5) 0.6569(3) 0.0932(18) Uani 1 1 d D U . . .
H37 H 0.2447 0.6770 0.6169 0.112 Uiso 1 1 calc R U . . .
H38 H 0.3026 0.7688 0.6372 0.112 Uiso 1 1 calc R U . . .
N8 N 0.2175(2) 0.7829(3) 0.6792(2) 0.0637(11) Uani 1 1 d . . . . .
C34 C 0.1515(2) 0.8025(4) 0.6287(2) 0.0616(12) Uani 1 1 d . . . . .
H39 H 0.1411 0.7769 0.5802 0.074 Uiso 1 1 calc R U . . .
C35 C 0.0918(2) 0.8615(3) 0.6417(2) 0.0503(9) Uani 1 1 d . . . . .
C36 C 0.0224(3) 0.8759(4) 0.5799(3) 0.0734(15) Uani 1 1 d . . . . .
H40 H 0.0168 0.8511 0.5321 0.088 Uiso 1 1 calc R U . . .
C37 C -0.0363(3) 0.9267(4) 0.5910(3) 0.0760(15) Uani 1 1 d . . . . .
F4 F -0.10410(19) 0.9424(4) 0.5305(2) 0.1306(17) Uani 1 1 d . . . . .
C38 C -0.0327(2) 0.9618(3) 0.6606(3) 0.0625(12) Uani 1 1 d . . . . .
H41 H -0.0750 0.9944 0.6664 0.075 Uiso 1 1 calc R U . . .
C39 C 0.0350(2) 0.9478(3) 0.7217(2) 0.0521(9) Uani 1 1 d . . . . .
H42 H 0.0380 0.9698 0.7696 0.063 Uiso 1 1 calc R U . . .
C40 C 0.0995(2) 0.9009(3) 0.7130(2) 0.0416(8) Uani 1 1 d . . . . .
O4 O 0.16514(16) 0.8969(2) 0.77198(15) 0.0559(7) Uani 1 1 d . . . . .
Fe2 Fe 0.26707(3) 0.84621(4) 0.78999(3) 0.03957(14) Uani 1 1 d . . . . .
N9 N 0.0794(2) 0.7786(3) 0.9385(2) 0.0587(9) Uani 1 1 d . . . . .
O5 O 0.0744(3) 0.8101(4) 0.9960(2) 0.138(2) Uani 1 1 d . . . . .
O6 O 0.0378(3) 0.8109(5) 0.8771(2) 0.1309(19) Uani 1 1 d . . . . .
O7 O 0.1220(4) 0.7091(5) 0.9433(3) 0.154(3) Uani 1 1 d . . . . .
N10 N 0.5388(2) 0.8146(3) 0.9053(2) 0.0663(10) Uani 1 1 d . . . . .
O8 O 0.4954(3) 0.8030(4) 0.9407(2) 0.1086(15) Uani 1 1 d . . . . .
O9 O 0.5144(3) 0.7931(4) 0.8386(2) 0.1117(16) Uani 1 1 d . . . . .
O10 O 0.5993(3) 0.8528(6) 0.9374(5) 0.196(4) Uani 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 1.909(2) . ?
Fe1 O2 1.912(3) . ?
Fe1 N4 2.085(3) . ?
Fe1 N1 2.094(3) . ?
Fe1 N3 2.170(3) . ?
Fe1 N2 2.177(3) . ?
O1 C1 1.321(4) . ?
C1 C2 1.405(5) . ?
C1 C6 1.411(5) . ?
C2 C3 1.383(6) . ?
C2 H1 0.9300 . ?
C3 C4 1.373(6) . ?
C3 H2 0.9300 . ?
C4 C5 1.356(5) . ?
C4 F1 1.369(4) . ?
C5 C6 1.408(5) . ?
C5 H3 0.9300 . ?
C6 C7 1.439(5) . ?
C7 N1 1.283(4) . ?
C7 H4 0.9300 . ?
N1 C8 1.476(4) . ?
C8 C9 1.509(5) . ?
C8 H5 0.9700 . ?
C8 H6 0.9700 . ?
C9 N2 1.473(5) . ?
C9 H7 0.9700 . ?
C9 H8 0.9700 . ?
N2 C10 1.498(5) . ?
N2 H9 0.81(4) . ?
C10 C11 1.514(5) . ?
C11 N3 1.471(5) . ?
C11 H10 0.9700 . ?
C11 H11 0.9700 . ?
N3 C12 1.481(5) . ?
N3 H12 0.79(5) . ?
C12 C13 1.504(6) . ?
C12 H13 0.9700 . ?
C12 H14 0.9700 . ?
C13 N4 1.464(5) . ?
C13 H15 0.9700 . ?
C13 H16 0.9700 . ?
N4 C14 1.286(5) . ?
C14 C15 1.439(5) . ?
C14 H17 0.9300 . ?
C15 C20 1.416(5) . ?
C15 C16 1.416(5) . ?
C16 C17 1.358(6) . ?
C16 H18 0.9300 . ?
C17 F2 1.364(4) . ?
C17 C18 1.375(6) . ?
C18 C19 1.379(5) . ?
C18 H19 0.9300 . ?
C19 C20 1.396(5) . ?
C19 H20 0.9300 . ?
C20 O2 1.323(4) . ?
O3 C21 1.329(5) . ?
O3 Fe2 1.913(3) . ?
C21 C22 1.396(6) . ?
C21 C26 1.401(5) . ?
C22 C23 1.377(7) . ?
C22 H21 0.9300 . ?
C23 C24 1.373(7) . ?
C23 H22 0.9300 . ?
C24 C25 1.358(7) . ?
C24 F3 1.361(5) . ?
C25 C26 1.413(6) . ?
C25 H23 0.9300 . ?
C26 C27 1.429(6) . ?
C27 N5 1.273(5) . ?
C27 H24 0.9300 . ?
N5 C28 1.469(5) . ?
N5 Fe2 2.110(3) . ?
C28 C29 1.491(7) . ?
C28 H25 0.9700 . ?
C28 H26 0.9700 . ?
C29 N6 1.476(6) . ?
C29 H27 0.9700 . ?
C29 H28 0.9700 . ?
N6 C30 1.475(6) . ?
N6 Fe2 2.211(4) . ?
N6 H29 0.81(5) . ?
C30 C31 1.504(7) . ?
C30 H30 0.9700 . ?
C30 H31 0.9700 . ?
C31 N7 1.461(6) . ?
C31 H32 0.9700 . ?
C31 H33 0.9700 . ?
N7 C32 1.476(7) . ?
N7 Fe2 2.203(4) . ?
N7 H34 0.79(6) . ?
C32 C33 1.393(6) . ?
C32 H35 0.9700 . ?
C32 H36 0.9700 . ?
C33 N8 1.456(6) . ?
C33 H37 0.9700 . ?
C33 H38 0.9700 . ?
N8 C34 1.276(5) . ?
N8 Fe2 2.128(3) . ?
C34 C35 1.437(6) . ?
C34 H39 0.9300 . ?
C35 C40 1.400(5) . ?
C35 C36 1.402(6) . ?
C36 C37 1.352(7) . ?
C36 H40 0.9300 . ?
C37 C38 1.370(7) . ?
C37 F4 1.374(5) . ?
C38 C39 1.374(6) . ?
C38 H41 0.9300 . ?
C39 C40 1.403(5) . ?
C39 H42 0.9300 . ?
C40 O4 1.319(4) . ?
O4 Fe2 1.907(3) . ?
N9 O7 1.191(6) . ?
N9 O5 1.195(5) . ?
N9 O6 1.213(5) . ?
N10 O10 1.176(6) . ?
N10 O9 1.208(5) . ?
N10 O8 1.220(5) . ?

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 O2 103.93(12) . . ?
O1 Fe1 N4 95.57(11) . . ?
O2 Fe1 N4 86.40(11) . . ?
O1 Fe1 N1 87.02(11) . . ?
O2 Fe1 N1 89.54(11) . . ?
N4 Fe1 N1 175.61(12) . . ?
O1 Fe1 N3 90.49(12) . . ?
O2 Fe1 N3 160.20(11) . . ?
N4 Fe1 N3 78.64(12) . . ?
N1 Fe1 N3 104.92(12) . . ?
O1 Fe1 N2 158.50(12) . . ?
O2 Fe1 N2 91.78(12) . . ?
N4 Fe1 N2 100.04(12) . . ?
N1 Fe1 N2 78.41(12) . . ?
N3 Fe1 N2 78.29(12) . . ?
C1 O1 Fe1 129.0(2) . . ?
O1 C1 C2 118.6(3) . . ?
O1 C1 C6 122.9(3) . . ?
C2 C1 C6 118.5(3) . . ?
C3 C2 C1 120.8(4) . . ?
C3 C2 H1 119.6 . . ?
C1 C2 H1 119.6 . . ?
C4 C3 C2 119.0(4) . . ?
C4 C3 H2 120.5 . . ?
C2 C3 H2 120.5 . . ?
C5 C4 F1 119.2(4) . . ?
C5 C4 C3 122.6(4) . . ?
F1 C4 C3 118.2(3) . . ?
C4 C5 C6 119.4(4) . . ?
C4 C5 H3 120.3 . . ?
C6 C5 H3 120.3 . . ?
C5 C6 C1 119.5(3) . . ?
C5 C6 C7 117.6(3) . . ?
C1 C6 C7 122.8(3) . . ?
N1 C7 C6 125.3(3) . . ?
N1 C7 H4 117.4 . . ?
C6 C7 H4 117.4 . . ?
C7 N1 C8 119.4(3) . . ?
C7 N1 Fe1 122.5(2) . . ?
C8 N1 Fe1 115.9(2) . . ?
N1 C8 C9 107.5(3) . . ?
N1 C8 H5 110.2 . . ?
C9 C8 H5 110.2 . . ?
N1 C8 H6 110.2 . . ?
C9 C8 H6 110.2 . . ?
H5 C8 H6 108.5 . . ?
N2 C9 C8 109.8(3) . . ?
N2 C9 H7 109.7 . . ?
C8 C9 H7 109.7 . . ?
N2 C9 H8 109.7 . . ?
C8 C9 H8 109.7 . . ?
H7 C9 H8 108.2 . . ?
C9 N2 C10 114.7(3) . . ?
C9 N2 Fe1 106.9(2) . . ?
C10 N2 Fe1 112.7(2) . . ?
C9 N2 H9 113(3) . . ?
C10 N2 H9 106(3) . . ?
Fe1 N2 H9 103(3) . . ?
N2 C10 C11 110.6(3) . . ?
N3 C11 C10 109.7(3) . . ?
N3 C11 H10 109.7 . . ?
C10 C11 H10 109.7 . . ?
N3 C11 H11 109.7 . . ?
C10 C11 H11 109.7 . . ?
H10 C11 H11 108.2 . . ?
C11 N3 C12 113.7(3) . . ?
C11 N3 Fe1 107.8(2) . . ?
C12 N3 Fe1 110.1(2) . . ?
C11 N3 H12 110(4) . . ?
C12 N3 H12 110(4) . . ?
Fe1 N3 H12 105(4) . . ?
N3 C12 C13 108.0(3) . . ?
N3 C12 H13 110.1 . . ?
C13 C12 H13 110.1 . . ?
N3 C12 H14 110.1 . . ?
C13 C12 H14 110.1 . . ?
H13 C12 H14 108.4 . . ?
N4 C13 C12 106.5(3) . . ?
N4 C13 H15 110.4 . . ?
C12 C13 H15 110.4 . . ?
N4 C13 H16 110.4 . . ?
C12 C13 H16 110.4 . . ?
H15 C13 H16 108.6 . . ?
C14 N4 C13 120.0(3) . . ?
C14 N4 Fe1 127.7(3) . . ?
C13 N4 Fe1 112.0(2) . . ?
N4 C14 C15 124.1(3) . . ?
N4 C14 H17 117.9 . . ?
C15 C14 H17 117.9 . . ?
C20 C15 C16 119.4(4) . . ?
C20 C15 C14 123.2(3) . . ?
C16 C15 C14 117.4(3) . . ?
C17 C16 C15 118.8(4) . . ?
C17 C16 H18 120.6 . . ?
C15 C16 H18 120.6 . . ?
C16 C17 F2 119.2(4) . . ?
C16 C17 C18 123.1(4) . . ?
F2 C17 C18 117.7(4) . . ?
C17 C18 C19 118.7(4) . . ?
C17 C18 H19 120.7 . . ?
C19 C18 H19 120.7 . . ?
C18 C19 C20 121.4(4) . . ?
C18 C19 H20 119.3 . . ?
C20 C19 H20 119.3 . . ?
O2 C20 C19 119.1(3) . . ?
O2 C20 C15 122.2(3) . . ?
C19 C20 C15 118.6(3) . . ?
C20 O2 Fe1 131.2(2) . . ?
C21 O3 Fe2 134.3(2) . . ?
O3 C21 C22 119.3(4) . . ?
O3 C21 C26 122.0(4) . . ?
C22 C21 C26 118.6(4) . . ?
C23 C22 C21 121.7(4) . . ?
C23 C22 H21 119.2 . . ?
C21 C22 H21 119.2 . . ?
C24 C23 C22 118.7(5) . . ?
C24 C23 H22 120.7 . . ?
C22 C23 H22 120.7 . . ?
C25 C24 F3 119.4(5) . . ?
C25 C24 C23 122.2(4) . . ?
F3 C24 C23 118.4(5) . . ?
C24 C25 C26 119.7(4) . . ?
C24 C25 H23 120.2 . . ?
C26 C25 H23 120.2 . . ?
C21 C26 C25 119.2(4) . . ?
C21 C26 C27 122.7(4) . . ?
C25 C26 C27 118.1(4) . . ?
N5 C27 C26 125.4(3) . . ?
N5 C27 H24 117.3 . . ?
C26 C27 H24 117.3 . . ?
C27 N5 C28 120.0(3) . . ?
C27 N5 Fe2 127.8(3) . . ?
C28 N5 Fe2 111.8(3) . . ?
N5 C28 C29 106.5(4) . . ?
N5 C28 H25 110.4 . . ?
C29 C28 H25 110.4 . . ?
N5 C28 H26 110.4 . . ?
C29 C28 H26 110.4 . . ?
H25 C28 H26 108.6 . . ?
N6 C29 C28 108.9(4) . . ?
N6 C29 H27 109.9 . . ?
C28 C29 H27 109.9 . . ?
N6 C29 H28 109.9 . . ?
C28 C29 H28 109.9 . . ?
H27 C29 H28 108.3 . . ?
C30 N6 C29 113.0(4) . . ?
C30 N6 Fe2 109.4(3) . . ?
C29 N6 Fe2 110.1(3) . . ?
C30 N6 H29 107(4) . . ?
C29 N6 H29 117(4) . . ?
Fe2 N6 H29 100(4) . . ?
N6 C30 C31 108.8(4) . . ?
N6 C30 H30 109.9 . . ?
C31 C30 H30 109.9 . . ?
N6 C30 H31 109.9 . . ?
C31 C30 H31 109.9 . . ?
H30 C30 H31 108.3 . . ?
N7 C31 C30 110.0(4) . . ?
N7 C31 H32 109.7 . . ?
C30 C31 H32 109.7 . . ?
N7 C31 H33 109.7 . . ?
C30 C31 H33 109.7 . . ?
H32 C31 H33 108.2 . . ?
C31 N7 C32 109.6(5) . . ?
C31 N7 Fe2 112.8(3) . . ?
C32 N7 Fe2 109.5(3) . . ?
C31 N7 H34 117(4) . . ?
C32 N7 H34 109(4) . . ?
Fe2 N7 H34 98(4) . . ?
C33 C32 N7 117.4(5) . . ?
C33 C32 H35 107.9 . . ?
N7 C32 H35 107.9 . . ?
C33 C32 H36 107.9 . . ?
N7 C32 H36 108.0 . . ?
H35 C32 H36 107.2 . . ?
C32 C33 N8 110.3(5) . . ?
C32 C33 H37 109.6 . . ?
N8 C33 H37 109.6 . . ?
C32 C33 H38 109.6 . . ?
N8 C33 H38 109.6 . . ?
H37 C33 H38 108.1 . . ?
C34 N8 C33 118.2(4) . . ?
C34 N8 Fe2 127.7(3) . . ?
C33 N8 Fe2 113.3(3) . . ?
N8 C34 C35 124.6(4) . . ?
N8 C34 H39 117.7 . . ?
C35 C34 H39 117.7 . . ?
C40 C35 C36 119.7(4) . . ?
C40 C35 C34 122.9(4) . . ?
C36 C35 C34 117.4(4) . . ?
C37 C36 C35 118.9(4) . . ?
C37 C36 H40 120.6 . . ?
C35 C36 H40 120.6 . . ?
C36 C37 C38 123.3(4) . . ?
C36 C37 F4 119.2(4) . . ?
C38 C37 F4 117.5(4) . . ?
C37 C38 C39 118.4(4) . . ?
C37 C38 H41 120.8 . . ?
C39 C38 H41 120.8 . . ?
C38 C39 C40 121.0(4) . . ?
C38 C39 H42 119.5 . . ?
C40 C39 H42 119.5 . . ?
O4 C40 C35 122.8(3) . . ?
O4 C40 C39 118.6(3) . . ?
C35 C40 C39 118.5(3) . . ?
C40 O4 Fe2 135.4(2) . . ?
O4 Fe2 O3 110.14(14) . . ?
O4 Fe2 N5 94.07(12) . . ?
O3 Fe2 N5 84.74(12) . . ?
O4 Fe2 N8 85.03(12) . . ?
O3 Fe2 N8 88.21(14) . . ?
N5 Fe2 N8 172.11(16) . . ?
O4 Fe2 N7 151.06(15) . . ?
O3 Fe2 N7 92.36(15) . . ?
N5 Fe2 N7 106.28(14) . . ?
N8 Fe2 N7 77.49(14) . . ?
O4 Fe2 N6 87.64(15) . . ?
O3 Fe2 N6 155.85(14) . . ?
N5 Fe2 N6 77.59(13) . . ?
N8 Fe2 N6 110.16(16) . . ?
N7 Fe2 N6 77.20(15) . . ?
O7 N9 O5 117.5(5) . . ?
O7 N9 O6 121.3(5) . . ?
O5 N9 O6 121.0(5) . . ?
O10 N10 O9 124.6(6) . . ?
O10 N10 O8 117.3(6) . . ?
O9 N10 O8 117.8(5) . . ?

_refine_diff_density_max         1.014
_refine_diff_density_min         -0.635
_refine_diff_density_rms         0.075


_exptl_crystal_preparation       'Magnetic properties'
