# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# 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_ga_200603a_a
_database_code_depnum_ccdc_archive 'CCDC 2040861'
loop_
_audit_author_name
_audit_author_address
'Hongkun Liu'
;Fudan University
China
;
_audit_update_record             
;
2020-10-27 deposited with the CCDC.	2021-02-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H28 Cl4 F12 Fe N6 O6 P2'
_chemical_formula_weight         1152.25

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -0.2673 2.5550 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2543 0.3332 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.3850(4)
_cell_length_b                   11.1486(4)
_cell_length_c                   19.4540(8)
_cell_angle_alpha                86.890(2)
_cell_angle_beta                 89.269(2)
_cell_angle_gamma                82.044(2)
_cell_volume                     2227.35(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9870
_cell_measurement_theta_min      3.49
_cell_measurement_theta_max      58.18

_exptl_crystal_description       sheet
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_F_000             1156
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    4.403
_shelx_estimated_absorpt_T_min   0.521
_shelx_estimated_absorpt_T_max   0.879
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.533
_exptl_absorpt_correction_T_max  0.751
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.34138
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38488
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.487
_diffrn_reflns_theta_max         57.998
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9404
_reflns_number_gt                8534
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.1286P)²+5.2921P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9404
_refine_ls_number_parameters     650
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0720
_refine_ls_wR_factor_ref         0.2161
_refine_ls_wR_factor_gt          0.2109
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.190
_refine_ls_shift/su_max          0.002
_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 0.27578(4) 0.78189(4) 0.22420(2) 0.01895(16) Uani 1 1 d . . . . .
P1 P 0.24310(10) 0.05337(9) 0.94440(5) 0.0302(2) Uani 1 1 d . . . . .
P2 P 0.75406(12) 0.61191(11) 0.43084(6) 0.0409(3) Uani 1 1 d . . . . .
F1 F 0.2348(3) -0.0704(3) 0.90669(17) 0.0526(7) Uani 1 1 d . . . . .
F2 F 0.2518(3) 0.1780(3) 0.98076(16) 0.0492(7) Uani 1 1 d . . . . .
F3 F 0.3968(3) 0.0255(3) 0.9395(2) 0.0603(9) Uani 1 1 d . . . . .
F4 F 0.0899(3) 0.0809(3) 0.9490(2) 0.0670(10) Uani 1 1 d . . . . .
F5 F 0.2466(4) -0.0178(3) 1.01682(15) 0.0590(8) Uani 1 1 d . . . . .
F6 F 0.2400(5) 0.1250(4) 0.87174(17) 0.0928(16) Uani 1 1 d . U . . .
F7 F 0.7281(4) 0.5979(3) 0.35114(15) 0.0631(9) Uani 1 1 d . . . . .
F8 F 0.7752(5) 0.6236(4) 0.51098(18) 0.0878(14) Uani 1 1 d . . . . .
F9 F 0.6928(5) 0.4902(4) 0.4478(2) 0.0905(15) Uani 1 1 d . . . . .
F10 F 0.8118(5) 0.7338(4) 0.4147(2) 0.0881(14) Uani 1 1 d . . . . .
F11 F 0.6139(4) 0.6881(4) 0.4344(2) 0.0880(13) Uani 1 1 d . . . . .
F12 F 0.8907(4) 0.5349(5) 0.4276(3) 0.1102(18) Uani 1 1 d . . . . .
N1 N 0.2082(3) 0.9484(3) 0.18991(15) 0.0211(6) Uani 1 1 d . . . . .
N2 N 0.4295(3) 0.8612(3) 0.24314(15) 0.0223(6) Uani 1 1 d . . . . .
N3 N 0.2115(3) 0.7977(3) 0.31861(15) 0.0218(6) Uani 1 1 d . . . . .
N4 N 0.3585(3) 0.6239(3) 0.26276(15) 0.0231(6) Uani 1 1 d . . . . .
N5 N 0.1197(3) 0.7133(3) 0.19638(15) 0.0221(6) Uani 1 1 d . . . . .
N6 N 0.3284(3) 0.7475(3) 0.12878(15) 0.0213(6) Uani 1 1 d . . . . .
O1 O 0.0154(3) 1.3476(3) 0.07249(17) 0.0419(7) Uani 1 1 d . . . . .
O2 O 0.8581(3) 1.0096(3) 0.28050(19) 0.0472(8) Uani 1 1 d . . . . .
O3 O -0.0175(4) 0.8439(3) 0.54830(18) 0.0495(9) Uani 1 1 d . . . . .
O4 O 0.6350(4) 0.2388(4) 0.3480(2) 0.0660(12) Uani 1 1 d . . . . .
O5 O -0.2997(3) 0.5568(4) 0.1405(2) 0.0567(10) Uani 1 1 d . . . . .
O6 O 0.4900(4) 0.6904(4) -0.11428(17) 0.0530(10) Uani 1 1 d . . . . .
C1 C 0.0887(3) 0.9878(3) 0.16374(19) 0.0251(7) Uani 1 1 d . . . . .
H1 H 0.025210 0.933952 0.166190 0.030 Uiso 1 1 calc R U . . .
C2 C 0.0553(4) 1.1022(4) 0.1338(2) 0.0280(7) Uani 1 1 d . . . . .
H2 H -0.029834 1.126870 0.116297 0.034 Uiso 1 1 calc R U . . .
C3 C 0.1480(4) 1.1813(3) 0.12941(18) 0.0249(7) Uani 1 1 d . . . . .
C4 C 0.2709(3) 1.1424(3) 0.15655(19) 0.0253(7) Uani 1 1 d . . . . .
H4 H 0.335509 1.195157 0.154702 0.030 Uiso 1 1 calc R U . . .
C5 C 0.2981(3) 1.0267(3) 0.18614(17) 0.0215(7) Uani 1 1 d . . . . .
C6 C 0.4231(3) 0.9777(3) 0.21803(17) 0.0220(7) Uani 1 1 d . . . . .
C7 C 0.5264(3) 1.0432(3) 0.22276(19) 0.0249(7) Uani 1 1 d . . . . .
H7 H 0.519627 1.124219 0.203938 0.030 Uiso 1 1 calc R U . . .
C8 C 0.6397(3) 0.9895(4) 0.25522(19) 0.0258(7) Uani 1 1 d . . . . .
C9 C 0.6438(4) 0.8723(4) 0.2843(2) 0.0293(8) Uani 1 1 d . . . . .
H9 H 0.718130 0.834725 0.309102 0.035 Uiso 1 1 calc R U . . .
C10 C 0.5381(4) 0.8113(4) 0.2766(2) 0.0279(7) Uani 1 1 d . . . . .
H10 H 0.542375 0.730602 0.295753 0.034 Uiso 1 1 calc R U . . .
C11 C 0.1191(4) 1.3045(4) 0.0958(2) 0.0329(8) Uani 1 1 d . . . . .
H11 H 0.187642 1.352843 0.092525 0.040 Uiso 1 1 calc R U . . .
C12 C 0.7547(4) 1.0547(4) 0.2564(2) 0.0322(8) Uani 1 1 d . . . . .
H12 H 0.746858 1.135737 0.237464 0.039 Uiso 1 1 calc R U . . .
C13 C 0.1261(3) 0.8892(3) 0.34232(19) 0.0254(7) Uani 1 1 d . . . . .
H13 H 0.102778 0.959892 0.313240 0.030 Uiso 1 1 calc R U . . .
C14 C 0.0713(4) 0.8833(4) 0.4076(2) 0.0308(8) Uani 1 1 d . . . . .
H14 H 0.011937 0.949117 0.423033 0.037 Uiso 1 1 calc R U . . .
C15 C 0.1044(4) 0.7809(4) 0.4496(2) 0.0364(9) Uani 1 1 d . . . . .
C16 C 0.1938(5) 0.6866(4) 0.4261(2) 0.0376(9) Uani 1 1 d . . . . .
H16 H 0.218644 0.615481 0.454648 0.045 Uiso 1 1 calc R U . . .
C17 C 0.2455(4) 0.6984(3) 0.36111(19) 0.0265(7) Uani 1 1 d . . . . .
C18 C 0.3376(4) 0.6036(3) 0.33088(18) 0.0247(7) Uani 1 1 d . . . . .
C19 C 0.4001(4) 0.5033(3) 0.3682(2) 0.0297(8) Uani 1 1 d . . . . .
H19 H 0.384152 0.492016 0.416182 0.036 Uiso 1 1 calc R U . . .
C20 C 0.4864(4) 0.4197(4) 0.3344(2) 0.0309(8) Uani 1 1 d . . . . .
C21 C 0.5053(4) 0.4384(4) 0.2645(2) 0.0322(8) Uani 1 1 d . . . . .
H21 H 0.562532 0.381479 0.240043 0.039 Uiso 1 1 calc R U . . .
C22 C 0.4410(4) 0.5399(3) 0.23044(19) 0.0278(7) Uani 1 1 d . . . . .
H22 H 0.454912 0.551648 0.182331 0.033 Uiso 1 1 calc R U . . .
C23 C 0.0476(6) 0.7669(5) 0.5202(3) 0.0574(15) Uani 1 1 d . . . . .
H23 H 0.065535 0.689773 0.544002 0.069 Uiso 1 1 calc R U . . .
C24 C 0.5590(5) 0.3133(4) 0.3741(3) 0.0430(10) Uani 1 1 d . . . . .
H24 H 0.544002 0.304776 0.422303 0.052 Uiso 1 1 calc R U . . .
C25 C 0.0155(3) 0.6937(3) 0.23604(19) 0.0257(7) Uani 1 1 d . . . . .
H25 H 0.015715 0.711457 0.283247 0.031 Uiso 1 1 calc R U . . .
C26 C -0.0905(4) 0.6490(3) 0.2107(2) 0.0297(8) Uani 1 1 d . . . . .
H26 H -0.162075 0.636702 0.239860 0.036 Uiso 1 1 calc R U . . .
C27 C -0.0915(3) 0.6221(3) 0.1419(2) 0.0277(8) Uani 1 1 d . . . . .
C28 C 0.0150(3) 0.6404(3) 0.1009(2) 0.0260(7) Uani 1 1 d . . . . .
H28 H 0.016989 0.622205 0.053747 0.031 Uiso 1 1 calc R U . . .
C29 C 0.1186(3) 0.6855(3) 0.12985(18) 0.0220(7) Uani 1 1 d . . . . .
C30 C 0.2360(3) 0.7067(3) 0.09081(18) 0.0219(7) Uani 1 1 d . . . . .
C31 C 0.2526(4) 0.6873(3) 0.02146(19) 0.0273(7) Uani 1 1 d . . . . .
H31 H 0.185197 0.661673 -0.004299 0.033 Uiso 1 1 calc R U . . .
C32 C 0.3697(4) 0.7058(4) -0.00988(19) 0.0291(8) Uani 1 1 d . . . . .
C33 C 0.4659(4) 0.7447(4) 0.0289(2) 0.0304(8) Uani 1 1 d . . . . .
H33 H 0.547101 0.756810 0.008694 0.036 Uiso 1 1 calc R U . . .
C34 C 0.4410(3) 0.7653(4) 0.09752(19) 0.0266(7) Uani 1 1 d . . . . .
H34 H 0.506345 0.793297 0.123763 0.032 Uiso 1 1 calc R U . . .
C35 C -0.2040(4) 0.5774(4) 0.1100(3) 0.0369(9) Uani 1 1 d . . . . .
H35 H -0.199375 0.564247 0.062181 0.044 Uiso 1 1 calc R U . . .
C36 C 0.3877(5) 0.6889(4) -0.0848(2) 0.0383(10) Uani 1 1 d . . . . .
H36 H 0.314419 0.676119 -0.110854 0.046 Uiso 1 1 calc R U . . .
C37 C 0.6693(16) 0.9284(13) 0.5549(7) 0.070(4) Uani 0.652(5) 1 d D U P A 1
H37A H 0.616144 0.884160 0.525861 0.084 Uiso 0.652(5) 1 calc R U P A 1
H37B H 0.756516 0.925836 0.533439 0.084 Uiso 0.652(5) 1 calc R U P A 1
Cl1 Cl 0.6843(3) 0.8563(3) 0.63663(15) 0.0826(10) Uani 0.652(5) 1 d D U P A 1
Cl2 Cl 0.5966(4) 1.0800(3) 0.5576(3) 0.1005(16) Uani 0.652(5) 1 d D U P A 1
C37' C 0.686(3) 0.936(2) 0.5273(11) 0.059(5) Uani 0.348(5) 1 d D U P A 2
H37C H 0.647476 0.866008 0.512444 0.070 Uiso 0.348(5) 1 calc R U P A 2
H37D H 0.774634 0.906356 0.545045 0.070 Uiso 0.348(5) 1 calc R U P A 2
Cl1' Cl 0.6983(4) 1.0381(4) 0.4568(2) 0.0660(14) Uani 0.348(5) 1 d D U P A 2
Cl2' Cl 0.5928(8) 1.0037(11) 0.5922(4) 0.117(4) Uani 0.348(5) 1 d D U P A 2
C38 C 0.0308(13) 0.3445(13) 0.3083(6) 0.157(5) Uani 1 1 d D U . . .
H38A H 0.003095 0.401530 0.344674 0.188 Uiso 1 1 calc R U . . .
H38B H 0.058722 0.263315 0.330633 0.188 Uiso 1 1 calc R U . . .
Cl3 Cl 0.1626(2) 0.39466(19) 0.25961(12) 0.0901(6) Uani 1 1 d D . . . .
Cl4 Cl -0.1046(3) 0.3379(3) 0.2496(2) 0.1472(11) Uani 1 1 d D U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N3 1.955(3) . ?
Fe1 N4 1.964(3) . ?
Fe1 N6 1.971(3) . ?
Fe1 N1 1.975(3) . ?
Fe1 N2 1.977(3) . ?
Fe1 N5 1.978(3) . ?
P1 F5 1.577(3) . ?
P1 F4 1.580(3) . ?
P1 F6 1.584(3) . ?
P1 F3 1.586(3) . ?
P1 F2 1.607(3) . ?
P1 F1 1.611(3) . ?
P2 F12 1.556(4) . ?
P2 F10 1.574(4) . ?
P2 F11 1.583(4) . ?
P2 F8 1.592(4) . ?
P2 F9 1.594(4) . ?
P2 F7 1.597(3) . ?
N1 C1 1.354(4) . ?
N1 C5 1.362(4) . ?
N2 C10 1.347(5) . ?
N2 C6 1.355(5) . ?
N3 C13 1.352(5) . ?
N3 C17 1.354(5) . ?
N4 C18 1.352(5) . ?
N4 C22 1.355(5) . ?
N5 C29 1.348(5) . ?
N5 C25 1.357(4) . ?
N6 C34 1.346(4) . ?
N6 C30 1.360(4) . ?
O1 C11 1.201(5) . ?
O2 C12 1.210(5) . ?
O3 C23 1.172(6) . ?
O4 C24 1.194(6) . ?
O5 C35 1.194(5) . ?
O6 C36 1.203(6) . ?
C1 C2 1.375(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.392(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.392(5) . ?
C3 C11 1.482(5) . ?
C4 C5 1.378(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.469(5) . ?
C6 C7 1.385(5) . ?
C7 C8 1.387(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.391(6) . ?
C8 C12 1.483(5) . ?
C9 C10 1.383(5) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.387(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.374(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.395(6) . ?
C15 C23 1.497(6) . ?
C16 C17 1.375(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.467(5) . ?
C18 C19 1.387(5) . ?
C19 C20 1.388(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.381(6) . ?
C20 C24 1.496(6) . ?
C21 C22 1.373(6) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.378(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.386(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.387(5) . ?
C27 C35 1.487(5) . ?
C28 C29 1.387(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.468(5) . ?
C30 C31 1.383(5) . ?
C31 C32 1.389(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.389(5) . ?
C32 C36 1.487(5) . ?
C33 C34 1.381(5) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 Cl1 1.741(14) . ?
C37 Cl2 1.756(14) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37' Cl2' 1.723(19) . ?
C37' Cl1' 1.75(2) . ?
C37' H37C 0.9900 . ?
C37' H37D 0.9900 . ?
C38 Cl3 1.790(13) . ?
C38 Cl4 1.834(14) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?

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
N3 Fe1 N4 82.18(12) . . ?
N3 Fe1 N6 172.55(12) . . ?
N4 Fe1 N6 94.16(12) . . ?
N3 Fe1 N1 96.69(12) . . ?
N4 Fe1 N1 173.78(12) . . ?
N6 Fe1 N1 87.64(12) . . ?
N3 Fe1 N2 92.21(12) . . ?
N4 Fe1 N2 92.60(12) . . ?
N6 Fe1 N2 94.44(12) . . ?
N1 Fe1 N2 81.32(12) . . ?
N3 Fe1 N5 91.93(12) . . ?
N4 Fe1 N5 92.17(12) . . ?
N6 Fe1 N5 81.69(12) . . ?
N1 Fe1 N5 93.99(12) . . ?
N2 Fe1 N5 174.07(12) . . ?
F5 P1 F4 90.2(2) . . ?
F5 P1 F6 179.8(3) . . ?
F4 P1 F6 90.0(3) . . ?
F5 P1 F3 89.9(2) . . ?
F4 P1 F3 179.8(2) . . ?
F6 P1 F3 89.9(2) . . ?
F5 P1 F2 90.64(17) . . ?
F4 P1 F2 88.90(16) . . ?
F6 P1 F2 89.2(2) . . ?
F3 P1 F2 91.25(16) . . ?
F5 P1 F1 90.34(18) . . ?
F4 P1 F1 91.26(17) . . ?
F6 P1 F1 89.8(2) . . ?
F3 P1 F1 88.58(16) . . ?
F2 P1 F1 179.00(18) . . ?
F12 P2 F10 92.3(3) . . ?
F12 P2 F11 178.9(3) . . ?
F10 P2 F11 88.8(3) . . ?
F12 P2 F8 88.7(3) . . ?
F10 P2 F8 90.1(2) . . ?
F11 P2 F8 91.3(3) . . ?
F12 P2 F9 88.9(3) . . ?
F10 P2 F9 178.8(3) . . ?
F11 P2 F9 90.0(3) . . ?
F8 P2 F9 89.5(2) . . ?
F12 P2 F7 92.4(3) . . ?
F10 P2 F7 91.7(2) . . ?
F11 P2 F7 87.6(2) . . ?
F8 P2 F7 177.9(2) . . ?
F9 P2 F7 88.6(2) . . ?
C1 N1 C5 117.9(3) . . ?
C1 N1 Fe1 127.1(2) . . ?
C5 N1 Fe1 114.7(2) . . ?
C10 N2 C6 117.9(3) . . ?
C10 N2 Fe1 127.0(3) . . ?
C6 N2 Fe1 115.1(2) . . ?
C13 N3 C17 118.2(3) . . ?
C13 N3 Fe1 126.8(2) . . ?
C17 N3 Fe1 114.5(2) . . ?
C18 N4 C22 117.6(3) . . ?
C18 N4 Fe1 114.7(2) . . ?
C22 N4 Fe1 127.4(3) . . ?
C29 N5 C25 117.7(3) . . ?
C29 N5 Fe1 114.8(2) . . ?
C25 N5 Fe1 127.5(3) . . ?
C34 N6 C30 118.0(3) . . ?
C34 N6 Fe1 127.2(2) . . ?
C30 N6 Fe1 114.6(2) . . ?
N1 C1 C2 122.9(3) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C1 C2 C3 119.0(3) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 H2 120.5 . . ?
C4 C3 C2 118.8(3) . . ?
C4 C3 C11 119.6(3) . . ?
C2 C3 C11 121.6(3) . . ?
C5 C4 C3 119.3(3) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
N1 C5 C4 122.2(3) . . ?
N1 C5 C6 114.0(3) . . ?
C4 C5 C6 123.8(3) . . ?
N2 C6 C7 122.2(3) . . ?
N2 C6 C5 114.0(3) . . ?
C7 C6 C5 123.8(3) . . ?
C6 C7 C8 119.5(3) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 H7 120.3 . . ?
C7 C8 C9 118.4(3) . . ?
C7 C8 C12 120.4(4) . . ?
C9 C8 C12 121.2(3) . . ?
C10 C9 C8 119.1(3) . . ?
C10 C9 H9 120.5 . . ?
C8 C9 H9 120.5 . . ?
N2 C10 C9 122.8(4) . . ?
N2 C10 H10 118.6 . . ?
C9 C10 H10 118.6 . . ?
O1 C11 C3 124.7(4) . . ?
O1 C11 H11 117.6 . . ?
C3 C11 H11 117.6 . . ?
O2 C12 C8 123.0(4) . . ?
O2 C12 H12 118.5 . . ?
C8 C12 H12 118.5 . . ?
N3 C13 C14 122.3(3) . . ?
N3 C13 H13 118.8 . . ?
C14 C13 H13 118.8 . . ?
C15 C14 C13 118.9(4) . . ?
C15 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
C14 C15 C16 119.3(4) . . ?
C14 C15 C23 122.1(4) . . ?
C16 C15 C23 118.6(4) . . ?
C17 C16 C15 118.9(4) . . ?
C17 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
N3 C17 C16 122.3(3) . . ?
N3 C17 C18 114.4(3) . . ?
C16 C17 C18 123.3(3) . . ?
N4 C18 C19 122.5(3) . . ?
N4 C18 C17 113.7(3) . . ?
C19 C18 C17 123.8(3) . . ?
C18 C19 C20 118.9(4) . . ?
C18 C19 H19 120.6 . . ?
C20 C19 H19 120.6 . . ?
C21 C20 C19 118.7(4) . . ?
C21 C20 C24 121.4(4) . . ?
C19 C20 C24 119.9(4) . . ?
C22 C21 C20 119.6(4) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
N4 C22 C21 122.6(3) . . ?
N4 C22 H22 118.7 . . ?
C21 C22 H22 118.7 . . ?
O3 C23 C15 124.9(5) . . ?
O3 C23 H23 117.6 . . ?
C15 C23 H23 117.6 . . ?
O4 C24 C20 123.0(5) . . ?
O4 C24 H24 118.5 . . ?
C20 C24 H24 118.5 . . ?
N5 C25 C26 122.7(3) . . ?
N5 C25 H25 118.7 . . ?
C26 C25 H25 118.7 . . ?
C25 C26 C27 119.1(3) . . ?
C25 C26 H26 120.4 . . ?
C27 C26 H26 120.4 . . ?
C26 C27 C28 118.9(3) . . ?
C26 C27 C35 122.4(3) . . ?
C28 C27 C35 118.7(4) . . ?
C27 C28 C29 119.0(4) . . ?
C27 C28 H28 120.5 . . ?
C29 C28 H28 120.5 . . ?
N5 C29 C28 122.6(3) . . ?
N5 C29 C30 114.5(3) . . ?
C28 C29 C30 123.0(3) . . ?
N6 C30 C31 122.3(3) . . ?
N6 C30 C29 114.2(3) . . ?
C31 C30 C29 123.6(3) . . ?
C30 C31 C32 118.8(3) . . ?
C30 C31 H31 120.6 . . ?
C32 C31 H31 120.6 . . ?
C33 C32 C31 119.3(3) . . ?
C33 C32 C36 121.2(3) . . ?
C31 C32 C36 119.5(4) . . ?
C34 C33 C32 118.7(3) . . ?
C34 C33 H33 120.6 . . ?
C32 C33 H33 120.6 . . ?
N6 C34 C33 122.8(3) . . ?
N6 C34 H34 118.6 . . ?
C33 C34 H34 118.6 . . ?
O5 C35 C27 124.5(5) . . ?
O5 C35 H35 117.8 . . ?
C27 C35 H35 117.8 . . ?
O6 C36 C32 123.5(4) . . ?
O6 C36 H36 118.3 . . ?
C32 C36 H36 118.3 . . ?
Cl1 C37 Cl2 111.9(8) . . ?
Cl1 C37 H37A 109.2 . . ?
Cl2 C37 H37A 109.2 . . ?
Cl1 C37 H37B 109.2 . . ?
Cl2 C37 H37B 109.2 . . ?
H37A C37 H37B 107.9 . . ?
Cl2' C37' Cl1' 111.5(14) . . ?
Cl2' C37' H37C 109.3 . . ?
Cl1' C37' H37C 109.3 . . ?
Cl2' C37' H37D 109.3 . . ?
Cl1' C37' H37D 109.3 . . ?
H37C C37' H37D 108.0 . . ?
Cl3 C38 Cl4 108.5(6) . . ?
Cl3 C38 H38A 110.0 . . ?
Cl4 C38 H38A 110.0 . . ?
Cl3 C38 H38B 110.0 . . ?
Cl4 C38 H38B 110.0 . . ?
H38A C38 H38B 108.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 0.1(5) . . . . ?
Fe1 N1 C1 C2 -172.2(3) . . . . ?
N1 C1 C2 C3 0.5(6) . . . . ?
C1 C2 C3 C4 -1.0(6) . . . . ?
C1 C2 C3 C11 178.1(4) . . . . ?
C2 C3 C4 C5 0.8(6) . . . . ?
C11 C3 C4 C5 -178.4(3) . . . . ?
C1 N1 C5 C4 -0.4(5) . . . . ?
Fe1 N1 C5 C4 172.9(3) . . . . ?
C1 N1 C5 C6 177.9(3) . . . . ?
Fe1 N1 C5 C6 -8.8(4) . . . . ?
C3 C4 C5 N1 -0.1(5) . . . . ?
C3 C4 C5 C6 -178.2(3) . . . . ?
C10 N2 C6 C7 3.3(5) . . . . ?
Fe1 N2 C6 C7 -175.5(3) . . . . ?
C10 N2 C6 C5 -176.4(3) . . . . ?
Fe1 N2 C6 C5 4.8(4) . . . . ?
N1 C5 C6 N2 2.6(4) . . . . ?
C4 C5 C6 N2 -179.1(3) . . . . ?
N1 C5 C6 C7 -177.1(3) . . . . ?
C4 C5 C6 C7 1.1(6) . . . . ?
N2 C6 C7 C8 -1.1(5) . . . . ?
C5 C6 C7 C8 178.6(3) . . . . ?
C6 C7 C8 C9 -2.3(5) . . . . ?
C6 C7 C8 C12 175.6(3) . . . . ?
C7 C8 C9 C10 3.5(6) . . . . ?
C12 C8 C9 C10 -174.4(4) . . . . ?
C6 N2 C10 C9 -2.1(6) . . . . ?
Fe1 N2 C10 C9 176.5(3) . . . . ?
C8 C9 C10 N2 -1.3(6) . . . . ?
C4 C3 C11 O1 -178.0(4) . . . . ?
C2 C3 C11 O1 2.9(7) . . . . ?
C7 C8 C12 O2 -175.6(4) . . . . ?
C9 C8 C12 O2 2.2(6) . . . . ?
C17 N3 C13 C14 -1.1(5) . . . . ?
Fe1 N3 C13 C14 169.9(3) . . . . ?
N3 C13 C14 C15 -0.4(6) . . . . ?
C13 C14 C15 C16 1.3(7) . . . . ?
C13 C14 C15 C23 -178.9(5) . . . . ?
C14 C15 C16 C17 -0.8(7) . . . . ?
C23 C15 C16 C17 179.4(5) . . . . ?
C13 N3 C17 C16 1.7(6) . . . . ?
Fe1 N3 C17 C16 -170.4(3) . . . . ?
C13 N3 C17 C18 179.5(3) . . . . ?
Fe1 N3 C17 C18 7.4(4) . . . . ?
C15 C16 C17 N3 -0.8(7) . . . . ?
C15 C16 C17 C18 -178.4(4) . . . . ?
C22 N4 C18 C19 2.0(5) . . . . ?
Fe1 N4 C18 C19 -172.6(3) . . . . ?
C22 N4 C18 C17 -179.1(3) . . . . ?
Fe1 N4 C18 C17 6.3(4) . . . . ?
N3 C17 C18 N4 -9.0(5) . . . . ?
C16 C17 C18 N4 168.8(4) . . . . ?
N3 C17 C18 C19 169.9(4) . . . . ?
C16 C17 C18 C19 -12.3(6) . . . . ?
N4 C18 C19 C20 -0.7(6) . . . . ?
C17 C18 C19 C20 -179.4(4) . . . . ?
C18 C19 C20 C21 -1.0(6) . . . . ?
C18 C19 C20 C24 177.5(4) . . . . ?
C19 C20 C21 C22 1.3(6) . . . . ?
C24 C20 C21 C22 -177.2(4) . . . . ?
C18 N4 C22 C21 -1.7(6) . . . . ?
Fe1 N4 C22 C21 172.1(3) . . . . ?
C20 C21 C22 N4 0.0(6) . . . . ?
C14 C15 C23 O3 -8.3(10) . . . . ?
C16 C15 C23 O3 171.6(6) . . . . ?
C21 C20 C24 O4 -1.1(8) . . . . ?
C19 C20 C24 O4 -179.6(5) . . . . ?
C29 N5 C25 C26 -1.1(5) . . . . ?
Fe1 N5 C25 C26 177.7(3) . . . . ?
N5 C25 C26 C27 0.3(6) . . . . ?
C25 C26 C27 C28 0.5(6) . . . . ?
C25 C26 C27 C35 -178.0(4) . . . . ?
C26 C27 C28 C29 -0.4(5) . . . . ?
C35 C27 C28 C29 178.1(3) . . . . ?
C25 N5 C29 C28 1.2(5) . . . . ?
Fe1 N5 C29 C28 -177.8(3) . . . . ?
C25 N5 C29 C30 -178.7(3) . . . . ?
Fe1 N5 C29 C30 2.3(4) . . . . ?
C27 C28 C29 N5 -0.4(5) . . . . ?
C27 C28 C29 C30 179.4(3) . . . . ?
C34 N6 C30 C31 -2.2(5) . . . . ?
Fe1 N6 C30 C31 174.8(3) . . . . ?
C34 N6 C30 C29 177.7(3) . . . . ?
Fe1 N6 C30 C29 -5.2(4) . . . . ?
N5 C29 C30 N6 1.9(4) . . . . ?
C28 C29 C30 N6 -178.0(3) . . . . ?
N5 C29 C30 C31 -178.1(3) . . . . ?
C28 C29 C30 C31 2.0(6) . . . . ?
N6 C30 C31 C32 2.4(6) . . . . ?
C29 C30 C31 C32 -177.5(4) . . . . ?
C30 C31 C32 C33 -0.8(6) . . . . ?
C30 C31 C32 C36 -178.2(4) . . . . ?
C31 C32 C33 C34 -0.9(6) . . . . ?
C36 C32 C33 C34 176.4(4) . . . . ?
C30 N6 C34 C33 0.4(6) . . . . ?
Fe1 N6 C34 C33 -176.2(3) . . . . ?
C32 C33 C34 N6 1.1(6) . . . . ?
C26 C27 C35 O5 -2.7(7) . . . . ?
C28 C27 C35 O5 178.8(4) . . . . ?
C33 C32 C36 O6 10.9(7) . . . . ?
C31 C32 C36 O6 -171.8(5) . . . . ?

_refine_diff_density_max         2.170
_refine_diff_density_min         -2.347
_refine_diff_density_rms         0.120

