# 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_ClO4-173
_database_code_depnum_ccdc_archive 'CCDC 2084783'
loop_
_audit_author_name
_audit_author_address
'Qianqian Yang'
;CIAC
China
;
_audit_update_record             
;
2021-10-20 deposited with the CCDC.	2021-12-14 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_THETM01_1                   
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: A full set of the crystallography data of this compound was collected.
However, the high angle data was dominated by noise [I/sigma < 2.0] and was omitted by
collecting relatively low resolution for high-quality crystal data.
;
# end Validation Reply Form

_audit_creation_date             2021-02-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6257)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        ClO4-173
_chemical_formula_moiety         'C24 H18 Fe N10 O2, 2(Cl O4)'
_chemical_formula_sum            'C24 H18 Cl2 Fe N10 O10'
_chemical_formula_weight         733.23
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.4496(8)
_cell_length_b                   8.9454(4)
_cell_length_c                   17.2270(8)
_cell_angle_alpha                90
_cell_angle_beta                 94.149(3)
_cell_angle_gamma                90
_cell_volume                     2835.7(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7477
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      62.313
_cell_measurement_theta_min      2.401
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.689
_exptl_absorpt_correction_T_max  0.307
_exptl_absorpt_correction_T_min  0.300
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_Laue_measured_fraction_full 0.877
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21049
_diffrn_reflns_point_group_measured_fraction_full 0.877
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         62.424
_diffrn_reflns_theta_min         2.401
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.877
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3715
_reflns_number_total             4508
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.460
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         4508
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0381
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0331P)²+3.6522P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0840
_refine_ls_wR_factor_ref         0.0923
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C19(H19), C7(H7), C13(H13), C17(H17), C5(H5), C15(H15), C23(H23),
 C11(H11), C14(H14), C2(H2), C3(H3), C21(H21), C12(H12), C9(H9), C24(H24),
 C10(H10), C22(H22)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.75227(2) 0.43550(5) 0.62035(3) 0.02164(14) Uani 1 1 d . . . . .
Cl1 Cl 0.55494(5) 0.39460(10) 0.85575(6) 0.0436(2) Uani 1 1 d . . . . .
Cl2 Cl 0.94907(5) 0.90522(10) 0.62653(5) 0.0422(2) Uani 1 1 d . . . . .
O10 O 1.11679(12) 0.4051(3) 0.57024(15) 0.0430(6) Uani 1 1 d . . . . .
N6 N 0.76458(13) 0.3401(3) 0.51997(14) 0.0249(6) Uani 1 1 d . . . . .
N5 N 0.74473(13) 0.2381(3) 0.66835(14) 0.0244(6) Uani 1 1 d . . . . .
N9 N 0.84890(13) 0.5492(3) 0.73765(14) 0.0255(6) Uani 1 1 d . . . . .
N7 N 0.83646(13) 0.3114(3) 0.50868(14) 0.0253(6) Uani 1 1 d . . . . .
N8 N 0.85448(13) 0.4378(3) 0.62117(14) 0.0230(6) Uani 1 1 d . . . . .
N10 N 0.77535(13) 0.5335(3) 0.72086(14) 0.0247(6) Uani 1 1 d . . . . .
N3 N 0.65032(13) 0.4230(3) 0.62221(14) 0.0230(5) Uani 1 1 d . . . . .
N4 N 0.67379(13) 0.1963(3) 0.67565(14) 0.0252(6) Uani 1 1 d . . . . .
N1 N 0.72403(13) 0.6302(3) 0.57268(14) 0.0254(6) Uani 1 1 d . . . . .
N2 N 0.65024(13) 0.6548(3) 0.57078(14) 0.0259(6) Uani 1 1 d . . . . .
O5 O 0.95484(13) 1.0628(3) 0.63560(16) 0.0478(7) Uani 1 1 d . . . . .
O9 O 0.38060(13) 0.4687(3) 0.59165(16) 0.0465(6) Uani 1 1 d . . . . .
O8 O 0.89786(14) 0.8490(3) 0.67794(17) 0.0531(7) Uani 1 1 d . . . . .
O2 O 0.59978(15) 0.2820(3) 0.82667(15) 0.0588(8) Uani 1 1 d . . . . .
O3 O 0.48207(14) 0.3808(4) 0.82247(17) 0.0614(8) Uani 1 1 d . . . . .
C20 C 0.88799(16) 0.3722(3) 0.56323(17) 0.0234(7) Uani 1 1 d . . . . .
O6 O 1.01991(15) 0.8417(3) 0.6486(2) 0.0761(10) Uani 1 1 d . . . . .
C4 C 0.60784(16) 0.5368(3) 0.59582(17) 0.0244(7) Uani 1 1 d . . . . .
C16 C 0.89409(16) 0.4978(3) 0.68138(17) 0.0246(7) Uani 1 1 d . . . . .
C8 C 0.62031(16) 0.3001(3) 0.65010(17) 0.0248(7) Uani 1 1 d . . . . .
O4 O 0.55374(16) 0.3753(4) 0.93834(17) 0.0762(10) Uani 1 1 d . . . . .
C1 C 0.75156(18) 0.7534(4) 0.54384(18) 0.0295(7) Uani 1 1 d . . . . .
H1 H 0.8018 0.7703 0.5386 0.035 Uiso 1 1 calc R U . . .
C19 C 0.96223(16) 0.3697(3) 0.56134(18) 0.0269(7) Uani 1 1 d . . . . .
H19 H 0.9852 0.3224 0.5203 0.032 Uiso 1 1 calc R U . . .
C6 C 0.50325(16) 0.4015(4) 0.62469(18) 0.0278(7) Uani 1 1 d . . . . .
C7 C 0.54660(16) 0.2840(4) 0.65285(18) 0.0289(7) Uani 1 1 d . . . . .
H7 H 0.5261 0.1962 0.6732 0.035 Uiso 1 1 calc R U . . .
C18 C 1.00203(16) 0.4396(3) 0.62248(18) 0.0274(7) Uani 1 1 d . . . . .
C13 C 0.74476(18) 0.5945(3) 0.78058(18) 0.0290(7) Uani 1 1 d . . . . .
H13 H 0.6939 0.6006 0.7854 0.035 Uiso 1 1 calc R U . . .
C17 C 0.96863(16) 0.5040(4) 0.68437(18) 0.0284(7) Uani 1 1 d . . . . .
H17 H 0.9961 0.5499 0.7266 0.034 Uiso 1 1 calc R U . . .
C5 C 0.53338(16) 0.5309(4) 0.59519(17) 0.0273(7) Uani 1 1 d . . . . .
H5 H 0.5038 0.6112 0.5756 0.033 Uiso 1 1 calc R U . . .
C15 C 0.86317(18) 0.6185(4) 0.80710(18) 0.0303(7) Uani 1 1 d . . . . .
H15 H 0.9098 0.6415 0.8312 0.036 Uiso 1 1 calc R U . . .
C23 C 0.72759(18) 0.2838(4) 0.45828(18) 0.0313(8) Uani 1 1 d . . . . .
H23 H 0.6762 0.2864 0.4498 0.038 Uiso 1 1 calc R U . . .
C11 C 0.78428(17) 0.1234(3) 0.69486(18) 0.0295(7) Uani 1 1 d . . . . .
H11 H 0.8358 0.1190 0.6965 0.035 Uiso 1 1 calc R U . . .
C14 C 0.79802(18) 0.6488(4) 0.83553(18) 0.0326(8) Uani 1 1 d . . . . .
H14 H 0.7901 0.6972 0.8833 0.039 Uiso 1 1 calc R U . . .
C2 C 0.69592(18) 0.8554(4) 0.52218(19) 0.0334(8) Uani 1 1 d . . . . .
H2 H 0.7014 0.9510 0.4993 0.040 Uiso 1 1 calc R U . . .
C3 C 0.63285(18) 0.7907(4) 0.54022(18) 0.0312(8) Uani 1 1 d . . . . .
H3 H 0.5855 0.8326 0.5328 0.037 Uiso 1 1 calc R U . . .
C21 C 0.84260(19) 0.2375(4) 0.44041(19) 0.0330(8) Uani 1 1 d . . . . .
H21 H 0.8863 0.2045 0.4199 0.040 Uiso 1 1 calc R U . . .
C12 C 0.42298(18) 0.3882(4) 0.6270(2) 0.0355(8) Uani 1 1 d . . . . .
H12 H 0.4044 0.3116 0.6582 0.043 Uiso 1 1 calc R U . . .
C9 C 0.67069(18) 0.0583(4) 0.70729(19) 0.0325(8) Uani 1 1 d . . . . .
H9 H 0.6280 0.0056 0.7184 0.039 Uiso 1 1 calc R U . . .
C24 C 1.08256(18) 0.4486(4) 0.6228(2) 0.0351(8) Uani 1 1 d . . . . .
H24 H 1.1085 0.4910 0.6671 0.042 Uiso 1 1 calc R U . . .
C10 C 0.73989(18) 0.0094(4) 0.7201(2) 0.0364(8) Uani 1 1 d . . . . .
H10 H 0.7553 -0.0839 0.7419 0.044 Uiso 1 1 calc R U . . .
C22 C 0.77418(19) 0.2203(4) 0.4073(2) 0.0367(8) Uani 1 1 d . . . . .
H22 H 0.7606 0.1739 0.3588 0.044 Uiso 1 1 calc R U . . .
O7 O 0.9273(2) 0.8654(5) 0.5498(2) 0.1152(17) Uani 1 1 d . . . . .
O1 O 0.58232(19) 0.5351(4) 0.8369(4) 0.139(2) 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 N6 1.956(2) . ?
Fe1 N5 1.959(2) . ?
Fe1 N8 1.885(2) . ?
Fe1 N10 1.960(3) . ?
Fe1 N3 1.887(2) . ?
Fe1 N1 1.979(3) . ?
Cl1 O2 1.417(3) . ?
Cl1 O3 1.428(3) . ?
Cl1 O4 1.435(3) . ?
Cl1 O1 1.401(3) . ?
Cl2 O5 1.422(3) . ?
Cl2 O8 1.432(2) . ?
Cl2 O6 1.450(3) . ?
Cl2 O7 1.399(3) . ?
O10 C24 1.206(4) . ?
N6 N7 1.378(3) . ?
N6 C23 1.320(4) . ?
N5 N4 1.376(3) . ?
N5 C11 1.322(4) . ?
N9 N10 1.374(3) . ?
N9 C16 1.401(4) . ?
N9 C15 1.356(4) . ?
N7 C20 1.398(4) . ?
N7 C21 1.361(4) . ?
N8 C20 1.346(4) . ?
N8 C16 1.337(4) . ?
N10 C13 1.326(4) . ?
N3 C4 1.343(4) . ?
N3 C8 1.337(4) . ?
N4 C8 1.402(4) . ?
N4 C9 1.353(4) . ?
N1 N2 1.377(3) . ?
N1 C1 1.325(4) . ?
N2 C4 1.400(4) . ?
N2 C3 1.354(4) . ?
O9 C12 1.197(4) . ?
C20 C19 1.372(4) . ?
C4 C5 1.374(4) . ?
C16 C17 1.374(4) . ?
C8 C7 1.372(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.403(5) . ?
C19 H19 0.9500 . ?
C19 C18 1.389(4) . ?
C6 C7 1.386(4) . ?
C6 C5 1.396(4) . ?
C6 C12 1.489(4) . ?
C7 H7 0.9500 . ?
C18 C17 1.394(4) . ?
C18 C24 1.487(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.401(5) . ?
C17 H17 0.9500 . ?
C5 H5 0.9500 . ?
C15 H15 0.9500 . ?
C15 C14 1.358(5) . ?
C23 H23 0.9500 . ?
C23 C22 1.394(5) . ?
C11 H11 0.9500 . ?
C11 C10 1.397(5) . ?
C14 H14 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.356(5) . ?
C3 H3 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.356(5) . ?
C12 H12 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.352(5) . ?
C24 H24 0.9500 . ?
C10 H10 0.9500 . ?
C22 H22 0.9500 . ?

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
N6 Fe1 N5 89.78(10) . . ?
N6 Fe1 N10 160.80(10) . . ?
N6 Fe1 N1 93.51(10) . . ?
N5 Fe1 N10 92.74(10) . . ?
N5 Fe1 N1 160.68(10) . . ?
N8 Fe1 N6 80.29(10) . . ?
N8 Fe1 N5 96.21(10) . . ?
N8 Fe1 N10 80.52(10) . . ?
N8 Fe1 N3 176.89(11) . . ?
N8 Fe1 N1 103.12(10) . . ?
N10 Fe1 N1 90.39(10) . . ?
N3 Fe1 N6 99.72(10) . . ?
N3 Fe1 N5 80.69(10) . . ?
N3 Fe1 N10 99.47(10) . . ?
N3 Fe1 N1 79.99(10) . . ?
O2 Cl1 O3 110.69(19) . . ?
O2 Cl1 O4 108.44(18) . . ?
O3 Cl1 O4 107.82(17) . . ?
O1 Cl1 O2 109.0(2) . . ?
O1 Cl1 O3 109.2(2) . . ?
O1 Cl1 O4 111.6(3) . . ?
O5 Cl2 O8 109.12(16) . . ?
O5 Cl2 O6 107.51(17) . . ?
O8 Cl2 O6 108.84(18) . . ?
O7 Cl2 O5 111.7(2) . . ?
O7 Cl2 O8 109.70(19) . . ?
O7 Cl2 O6 109.9(2) . . ?
N7 N6 Fe1 112.36(17) . . ?
C23 N6 Fe1 142.3(2) . . ?
C23 N6 N7 105.2(2) . . ?
N4 N5 Fe1 112.39(17) . . ?
C11 N5 Fe1 142.3(2) . . ?
C11 N5 N4 105.2(2) . . ?
N10 N9 C16 116.7(2) . . ?
C15 N9 N10 111.0(2) . . ?
C15 N9 C16 132.3(3) . . ?
N6 N7 C20 116.6(2) . . ?
C21 N7 N6 110.7(2) . . ?
C21 N7 C20 132.5(3) . . ?
C20 N8 Fe1 120.2(2) . . ?
C16 N8 Fe1 120.0(2) . . ?
C16 N8 C20 119.7(3) . . ?
N9 N10 Fe1 112.32(18) . . ?
C13 N10 Fe1 142.4(2) . . ?
C13 N10 N9 105.3(2) . . ?
C4 N3 Fe1 120.5(2) . . ?
C8 N3 Fe1 119.6(2) . . ?
C8 N3 C4 119.9(3) . . ?
N5 N4 C8 116.4(2) . . ?
C9 N4 N5 110.7(2) . . ?
C9 N4 C8 133.0(3) . . ?
N2 N1 Fe1 112.37(18) . . ?
C1 N1 Fe1 142.3(2) . . ?
C1 N1 N2 105.3(2) . . ?
N1 N2 C4 116.5(2) . . ?
C3 N2 N1 111.0(2) . . ?
C3 N2 C4 132.4(3) . . ?
N8 C20 N7 110.0(2) . . ?
N8 C20 C19 122.5(3) . . ?
C19 C20 N7 127.5(3) . . ?
N3 C4 N2 110.5(3) . . ?
N3 C4 C5 122.1(3) . . ?
C5 C4 N2 127.4(3) . . ?
N8 C16 N9 110.4(2) . . ?
N8 C16 C17 122.3(3) . . ?
C17 C16 N9 127.2(3) . . ?
N3 C8 N4 110.9(3) . . ?
N3 C8 C7 122.4(3) . . ?
C7 C8 N4 126.7(3) . . ?
N1 C1 H1 124.8 . . ?
N1 C1 C2 110.3(3) . . ?
C2 C1 H1 124.8 . . ?
C20 C19 H19 121.7 . . ?
C20 C19 C18 116.7(3) . . ?
C18 C19 H19 121.7 . . ?
C7 C6 C5 121.4(3) . . ?
C7 C6 C12 118.7(3) . . ?
C5 C6 C12 119.9(3) . . ?
C8 C7 C6 117.2(3) . . ?
C8 C7 H7 121.4 . . ?
C6 C7 H7 121.4 . . ?
C19 C18 C17 121.8(3) . . ?
C19 C18 C24 120.0(3) . . ?
C17 C18 C24 118.1(3) . . ?
N10 C13 H13 124.8 . . ?
N10 C13 C14 110.5(3) . . ?
C14 C13 H13 124.8 . . ?
C16 C17 C18 116.9(3) . . ?
C16 C17 H17 121.6 . . ?
C18 C17 H17 121.6 . . ?
C4 C5 C6 117.0(3) . . ?
C4 C5 H5 121.5 . . ?
C6 C5 H5 121.5 . . ?
N9 C15 H15 126.6 . . ?
N9 C15 C14 106.8(3) . . ?
C14 C15 H15 126.6 . . ?
N6 C23 H23 124.6 . . ?
N6 C23 C22 110.9(3) . . ?
C22 C23 H23 124.6 . . ?
N5 C11 H11 124.7 . . ?
N5 C11 C10 110.7(3) . . ?
C10 C11 H11 124.7 . . ?
C13 C14 H14 126.8 . . ?
C15 C14 C13 106.4(3) . . ?
C15 C14 H14 126.8 . . ?
C1 C2 H2 126.7 . . ?
C3 C2 C1 106.6(3) . . ?
C3 C2 H2 126.7 . . ?
N2 C3 C2 106.8(3) . . ?
N2 C3 H3 126.6 . . ?
C2 C3 H3 126.6 . . ?
N7 C21 H21 126.7 . . ?
C22 C21 N7 106.6(3) . . ?
C22 C21 H21 126.7 . . ?
O9 C12 C6 123.5(3) . . ?
O9 C12 H12 118.2 . . ?
C6 C12 H12 118.2 . . ?
N4 C9 H9 126.5 . . ?
C10 C9 N4 107.1(3) . . ?
C10 C9 H9 126.5 . . ?
O10 C24 C18 123.8(3) . . ?
O10 C24 H24 118.1 . . ?
C18 C24 H24 118.1 . . ?
C11 C10 H10 126.8 . . ?
C9 C10 C11 106.3(3) . . ?
C9 C10 H10 126.8 . . ?
C23 C22 H22 126.7 . . ?
C21 C22 C23 106.7(3) . . ?
C21 C22 H22 126.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N6 N7 C20 -8.8(3) . . . . ?
Fe1 N6 N7 C21 176.6(2) . . . . ?
Fe1 N6 C23 C22 -175.5(3) . . . . ?
Fe1 N5 N4 C8 -1.5(3) . . . . ?
Fe1 N5 N4 C9 178.6(2) . . . . ?
Fe1 N5 C11 C10 -177.4(3) . . . . ?
Fe1 N8 C20 N7 0.7(3) . . . . ?
Fe1 N8 C20 C19 -179.5(2) . . . . ?
Fe1 N8 C16 N9 1.3(3) . . . . ?
Fe1 N8 C16 C17 -179.2(2) . . . . ?
Fe1 N10 C13 C14 -178.9(3) . . . . ?
Fe1 N3 C4 N2 -1.0(3) . . . . ?
Fe1 N3 C4 C5 179.0(2) . . . . ?
Fe1 N3 C8 N4 0.9(3) . . . . ?
Fe1 N3 C8 C7 -179.8(2) . . . . ?
Fe1 N1 N2 C4 -5.2(3) . . . . ?
Fe1 N1 N2 C3 178.0(2) . . . . ?
Fe1 N1 C1 C2 -176.9(3) . . . . ?
N6 Fe1 N8 C20 -4.3(2) . . . . ?
N6 Fe1 N8 C16 179.1(2) . . . . ?
N6 Fe1 N3 C4 -93.2(2) . . . . ?
N6 Fe1 N3 C8 86.8(2) . . . . ?
N6 N7 C20 N8 5.4(4) . . . . ?
N6 N7 C20 C19 -174.4(3) . . . . ?
N6 N7 C21 C22 0.7(4) . . . . ?
N6 C23 C22 C21 0.7(4) . . . . ?
N5 Fe1 N8 C20 84.4(2) . . . . ?
N5 Fe1 N8 C16 -92.1(2) . . . . ?
N5 Fe1 N3 C4 178.6(2) . . . . ?
N5 Fe1 N3 C8 -1.3(2) . . . . ?
N5 N4 C8 N3 0.5(4) . . . . ?
N5 N4 C8 C7 -178.8(3) . . . . ?
N5 N4 C9 C10 -0.5(4) . . . . ?
N5 C11 C10 C9 0.6(4) . . . . ?
N9 N10 C13 C14 -0.1(3) . . . . ?
N9 C16 C17 C18 177.4(3) . . . . ?
N9 C15 C14 C13 0.2(4) . . . . ?
N7 N6 C23 C22 -0.3(3) . . . . ?
N7 C20 C19 C18 179.4(3) . . . . ?
N7 C21 C22 C23 -0.8(4) . . . . ?
N8 C20 C19 C18 -0.4(4) . . . . ?
N8 C16 C17 C18 -2.1(4) . . . . ?
N10 Fe1 N8 C20 176.2(2) . . . . ?
N10 Fe1 N8 C16 -0.4(2) . . . . ?
N10 Fe1 N3 C4 87.4(2) . . . . ?
N10 Fe1 N3 C8 -92.6(2) . . . . ?
N10 N9 C16 N8 -1.8(4) . . . . ?
N10 N9 C16 C17 178.7(3) . . . . ?
N10 N9 C15 C14 -0.3(3) . . . . ?
N10 C13 C14 C15 0.0(4) . . . . ?
N3 C4 C5 C6 1.1(4) . . . . ?
N3 C8 C7 C6 0.4(5) . . . . ?
N4 N5 C11 C10 -0.9(3) . . . . ?
N4 C8 C7 C6 179.6(3) . . . . ?
N4 C9 C10 C11 0.0(4) . . . . ?
N1 Fe1 N8 C20 -95.7(2) . . . . ?
N1 Fe1 N8 C16 87.8(2) . . . . ?
N1 Fe1 N3 C4 -1.4(2) . . . . ?
N1 Fe1 N3 C8 178.7(2) . . . . ?
N1 N2 C4 N3 4.1(4) . . . . ?
N1 N2 C4 C5 -176.0(3) . . . . ?
N1 N2 C3 C2 -0.1(3) . . . . ?
N1 C1 C2 C3 1.1(4) . . . . ?
N2 N1 C1 C2 -1.1(3) . . . . ?
N2 C4 C5 C6 -178.8(3) . . . . ?
C20 N7 C21 C22 -172.8(3) . . . . ?
C20 N8 C16 N9 -175.3(2) . . . . ?
C20 N8 C16 C17 4.3(4) . . . . ?
C20 C19 C18 C17 2.5(4) . . . . ?
C20 C19 C18 C24 -177.0(3) . . . . ?
C4 N3 C8 N4 -179.1(3) . . . . ?
C4 N3 C8 C7 0.2(4) . . . . ?
C4 N2 C3 C2 -176.2(3) . . . . ?
C16 N9 N10 Fe1 1.5(3) . . . . ?
C16 N9 N10 C13 -177.7(2) . . . . ?
C16 N9 C15 C14 177.2(3) . . . . ?
C16 N8 C20 N7 177.2(3) . . . . ?
C16 N8 C20 C19 -2.9(4) . . . . ?
C8 N3 C4 N2 178.9(2) . . . . ?
C8 N3 C4 C5 -1.1(4) . . . . ?
C8 N4 C9 C10 179.6(3) . . . . ?
C1 N1 N2 C4 177.6(2) . . . . ?
C1 N1 N2 C3 0.8(3) . . . . ?
C1 C2 C3 N2 -0.5(4) . . . . ?
C19 C18 C17 C16 -1.4(4) . . . . ?
C19 C18 C24 O10 4.2(5) . . . . ?
C7 C6 C5 C4 -0.4(4) . . . . ?
C7 C6 C12 O9 -165.5(3) . . . . ?
C17 C18 C24 O10 -175.3(3) . . . . ?
C5 C6 C7 C8 -0.3(5) . . . . ?
C5 C6 C12 O9 15.0(5) . . . . ?
C15 N9 N10 Fe1 179.4(2) . . . . ?
C15 N9 N10 C13 0.3(3) . . . . ?
C15 N9 C16 N8 -179.2(3) . . . . ?
C15 N9 C16 C17 1.3(5) . . . . ?
C23 N6 N7 C20 174.4(3) . . . . ?
C23 N6 N7 C21 -0.2(3) . . . . ?
C11 N5 N4 C8 -179.2(3) . . . . ?
C11 N5 N4 C9 0.8(3) . . . . ?
C3 N2 C4 N3 -179.9(3) . . . . ?
C3 N2 C4 C5 0.0(5) . . . . ?
C21 N7 C20 N8 178.6(3) . . . . ?
C21 N7 C20 C19 -1.2(5) . . . . ?
C12 C6 C7 C8 -179.8(3) . . . . ?
C12 C6 C5 C4 179.0(3) . . . . ?
C9 N4 C8 N3 -179.6(3) . . . . ?
C9 N4 C8 C7 1.1(5) . . . . ?
C24 C18 C17 C16 178.2(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_fe-bpp-180
_database_code_depnum_ccdc_archive 'CCDC 2084784'
loop_
_audit_author_name
_audit_author_address
'Qianqian Yang'
;CIAC
China
;
_audit_update_record             
;
2021-10-20 deposited with the CCDC.	2021-12-14 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT420_fe-bpp-180          
;
PROBLEM: D-H Bond Without Acceptor  O3       --H3B      .     Please Check 
RESPONSE: It is not possible to find the hydrogen bonding acceptor from experimental data.
;
# end Validation Reply Form

_audit_creation_date             2021-10-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        BF4-180
_chemical_formula_moiety         'C24 H18 Fe N10 O2, 2(BF4), H2O'
_chemical_formula_sum            'C24 H20 B2 F8 Fe N10 O3'
_chemical_formula_weight         725.97
_chemical_melting_point          ?
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'
B B 0.0013 0.0007 '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'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        P21/n
_space_group_name_Hall           '-P 2yn'
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                   11.9099(5)
_cell_length_b                   20.2023(8)
_cell_length_c                   12.1694(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.8230(10)
_cell_angle_gamma                90
_cell_volume                     2927.75(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9525
_cell_measurement_temperature    180.0
_cell_measurement_theta_max      24.971
_cell_measurement_theta_min      2.620
_shelx_estimated_absorpt_T_max   0.897
_shelx_estimated_absorpt_T_min   0.887
_exptl_absorpt_coefficient_mu    0.614
_exptl_absorpt_correction_T_max  0.895
_exptl_absorpt_correction_T_min  0.884
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1220 before and 0.0769 after correction.
The Ratio of minimum to maximum transmission is 0.7366.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0741
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            38349
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.035
_diffrn_reflns_theta_max         25.035
_diffrn_reflns_theta_min         1.954
_diffrn_ambient_temperature      180
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4199
_reflns_number_total             5145
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.167
_refine_diff_density_min         -1.001
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         5145
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0679
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0742P)²+12.1705P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1656
_refine_ls_wR_factor_ref         0.1868
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Riding coordinates:
 O3(H3a,H3b)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C7(H7), C8(H8), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C15(H15), C17(H17), C19(H19), C20(H20), C22(H22), C23(H23),
  C24(H24)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.27873(5) 0.26961(3) 0.44098(5) 0.0262(2) Uani 1 1 d . . . . .
O1 O 0.1290(3) -0.05395(16) 0.5203(3) 0.0510(9) Uani 1 1 d . . . . .
O2 O 0.4349(6) 0.5790(2) 0.2765(4) 0.106(2) Uani 1 1 d . . . . .
N1 N 0.1226(3) 0.26028(16) 0.3885(3) 0.0254(7) Uani 1 1 d . . . . .
N2 N 0.0834(3) 0.19634(15) 0.3996(3) 0.0249(7) Uani 1 1 d . . . . .
N3 N 0.2564(3) 0.17943(16) 0.4716(3) 0.0239(7) Uani 1 1 d . . . . .
N4 N 0.4357(3) 0.18248(18) 0.5330(3) 0.0324(8) Uani 1 1 d . . . . .
N5 N 0.4278(3) 0.24791(18) 0.5013(3) 0.0337(8) Uani 1 1 d . . . . .
N6 N 0.3364(3) 0.26157(17) 0.2915(3) 0.0299(8) Uani 1 1 d . . . . .
N7 N 0.3628(3) 0.32210(18) 0.2464(3) 0.0318(8) Uani 1 1 d . . . . .
N8 N 0.3047(3) 0.35972(17) 0.4103(3) 0.0321(8) Uani 1 1 d . . . . .
N9 N 0.2408(4) 0.37599(19) 0.5814(3) 0.0465(11) Uani 1 1 d . . . . .
N10 N 0.2294(3) 0.30820(17) 0.5801(3) 0.0323(8) Uani 1 1 d . . . . .
C1 C 0.0385(4) 0.2940(2) 0.3433(3) 0.0298(9) Uani 1 1 d . . . . .
H1 H 0.040603 0.339834 0.326114 0.036 Uiso 1 1 calc R U . . .
C2 C -0.0541(4) 0.2524(2) 0.3245(4) 0.0349(10) Uani 1 1 d . . . . .
H2 H -0.124507 0.264605 0.292960 0.042 Uiso 1 1 calc R U . . .
C3 C -0.0234(3) 0.1910(2) 0.3603(3) 0.0305(9) Uani 1 1 d . . . . .
H3 H -0.068125 0.152102 0.358130 0.037 Uiso 1 1 calc R U . . .
C4 C 0.1586(3) 0.15023(19) 0.4477(3) 0.0240(8) Uani 1 1 d . . . . .
C5 C 0.1374(4) 0.0846(2) 0.4691(3) 0.0283(9) Uani 1 1 d . . . . .
H5 H 0.067395 0.064593 0.451119 0.034 Uiso 1 1 calc R U . . .
C6 C 0.2251(4) 0.0492(2) 0.5190(4) 0.0303(9) Uani 1 1 d . . . . .
C7 C 0.2114(4) -0.0219(2) 0.5457(4) 0.0386(11) Uani 1 1 d . . . . .
H7 H 0.270435 -0.043556 0.584892 0.046 Uiso 1 1 calc R U . . .
C8 C 0.3273(4) 0.0784(2) 0.5451(3) 0.0309(9) Uani 1 1 d . . . . .
H8 H 0.386175 0.054198 0.580020 0.037 Uiso 1 1 calc R U . . .
C9 C 0.3394(3) 0.1437(2) 0.5181(3) 0.0284(9) Uani 1 1 d . . . . .
C10 C 0.5427(4) 0.1668(3) 0.5636(4) 0.0420(11) Uani 1 1 d . . . . .
H10 H 0.569257 0.125002 0.588338 0.050 Uiso 1 1 calc R U . . .
C11 C 0.6047(4) 0.2236(3) 0.5516(5) 0.0508(14) Uani 1 1 d . . . . .
H11 H 0.682761 0.228784 0.566299 0.061 Uiso 1 1 calc R U . . .
C12 C 0.5305(4) 0.2722(3) 0.5134(4) 0.0444(12) Uani 1 1 d . . . . .
H12 H 0.550909 0.316655 0.498235 0.053 Uiso 1 1 calc R U . . .
C13 C 0.3625(4) 0.2171(2) 0.2161(4) 0.0348(10) Uani 1 1 d . . . . .
H13 H 0.353574 0.170634 0.224372 0.042 Uiso 1 1 calc R U . . .
C14 C 0.4051(4) 0.2482(3) 0.1222(4) 0.0400(11) Uani 1 1 d . . . . .
H14 H 0.429547 0.227247 0.056823 0.048 Uiso 1 1 calc R U . . .
C15 C 0.4045(4) 0.3139(3) 0.1434(4) 0.0390(11) Uani 1 1 d . . . . .
H15 H 0.428582 0.348051 0.095486 0.047 Uiso 1 1 calc R U . . .
C16 C 0.3479(4) 0.3776(2) 0.3140(4) 0.0346(10) Uani 1 1 d . . . . .
C17 C 0.3736(5) 0.4423(2) 0.2895(4) 0.0459(13) Uani 1 1 d . . . . .
H17 H 0.405133 0.454413 0.221112 0.055 Uiso 1 1 calc R U . . .
C18 C 0.3511(6) 0.4888(3) 0.3700(4) 0.0619(18) Uani 1 1 d . . . . .
C19 C 0.3765(9) 0.5603(3) 0.3507(5) 0.098(3) Uani 1 1 d . . . . .
H19 H 0.345509 0.592382 0.398727 0.118 Uiso 1 1 calc R U . . .
C20 C 0.3061(7) 0.4712(3) 0.4707(4) 0.0663(19) Uani 1 1 d . . . . .
H20 H 0.291006 0.503291 0.525511 0.080 Uiso 1 1 calc R U . . .
C21 C 0.2846(5) 0.4052(2) 0.4870(4) 0.0436(12) Uani 1 1 d . . . . .
C22 C 0.2007(7) 0.4015(3) 0.6768(4) 0.069(2) Uani 1 1 d . . . . .
H22 H 0.199008 0.446924 0.696960 0.082 Uiso 1 1 calc R U . . .
C23 C 0.1636(6) 0.3499(3) 0.7376(4) 0.0574(16) Uani 1 1 d . . . . .
H23 H 0.131035 0.352113 0.808301 0.069 Uiso 1 1 calc R U . . .
C24 C 0.1830(4) 0.2928(2) 0.6755(4) 0.0360(10) Uani 1 1 d . . . . .
H24 H 0.165361 0.249125 0.698331 0.043 Uiso 1 1 calc R U . . .
F1 F 0.3559(5) -0.0329(2) 0.3702(4) 0.117(2) Uani 1 1 d . . . . .
F2 F 0.4260(7) -0.0379(3) 0.2107(4) 0.157(3) Uani 1 1 d . . . . .
F3 F 0.5055(4) 0.0286(3) 0.3377(6) 0.136(2) Uani 1 1 d . . . . .
F4 F 0.3415(3) 0.05643(16) 0.2634(3) 0.0702(10) Uani 1 1 d . . . . .
B1 B 0.4100(7) 0.0046(4) 0.2948(6) 0.0623(19) Uani 1 1 d . . . . .
F5 F 0.6252(8) 0.3978(3) 0.3978(4) 0.181(4) Uani 1 1 d . . . . .
F6 F 0.6248(5) 0.3615(2) 0.2307(5) 0.127(2) Uani 1 1 d . . . . .
F7 F 0.7798(8) 0.3655(5) 0.2969(12) 0.278(6) Uani 1 1 d . . . . .
F8 F 0.7029(6) 0.4566(2) 0.2788(4) 0.135(3) Uani 1 1 d . . . . .
B2 B 0.6816(7) 0.3963(4) 0.3039(6) 0.0627(19) Uani 1 1 d . . . . .
O3 O -0.0182(12) 0.4432(8) 0.5167(10) 0.290(7) Uani 1 1 d . U . . .
H3A H 0.013529 0.445319 0.452860 0.436 Uiso 1 1 d R U . . .
H3B H -0.083531 0.425489 0.503220 0.436 Uiso 1 1 d R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 1.966(3) . ?
Fe1 N3 1.879(3) . ?
Fe1 N5 1.961(4) . ?
Fe1 N6 1.960(4) . ?
Fe1 N8 1.885(3) . ?
Fe1 N10 1.961(4) . ?
O1 C7 1.212(6) . ?
O2 C19 1.208(9) . ?
N1 N2 1.381(4) . ?
N1 C1 1.324(5) . ?
N2 C3 1.357(5) . ?
N2 C4 1.414(5) . ?
N3 C4 1.334(5) . ?
N3 C9 1.342(5) . ?
N4 N5 1.380(5) . ?
N4 C9 1.398(5) . ?
N4 C10 1.360(6) . ?
N5 C12 1.324(6) . ?
N6 N7 1.379(5) . ?
N6 C13 1.324(6) . ?
N7 C15 1.365(6) . ?
N7 C16 1.403(6) . ?
N8 C16 1.336(6) . ?
N8 C21 1.334(6) . ?
N9 N10 1.376(5) . ?
N9 C21 1.400(6) . ?
N9 C22 1.363(7) . ?
N10 C24 1.330(6) . ?
C1 H1 0.9500 . ?
C1 C2 1.403(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.361(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.375(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.397(6) . ?
C6 C7 1.482(6) . ?
C6 C8 1.385(6) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.368(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.373(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.396(7) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.406(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.353(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.376(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.386(8) . ?
C18 C19 1.496(7) . ?
C18 C20 1.391(8) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.372(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.355(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.400(7) . ?
C24 H24 0.9500 . ?
F1 B1 1.360(8) . ?
F2 B1 1.352(8) . ?
F3 B1 1.336(10) . ?
F4 B1 1.378(7) . ?
F5 B2 1.334(9) . ?
F6 B2 1.314(8) . ?
F7 B2 1.329(11) . ?
F8 B2 1.282(8) . ?
O3 H3A 0.8701 . ?
O3 H3B 0.8699 . ?

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 N1 80.55(13) . . ?
N3 Fe1 N5 80.72(14) . . ?
N3 Fe1 N6 98.99(14) . . ?
N3 Fe1 N8 178.68(15) . . ?
N3 Fe1 N10 99.74(14) . . ?
N5 Fe1 N1 161.25(15) . . ?
N6 Fe1 N1 91.89(14) . . ?
N6 Fe1 N5 90.09(15) . . ?
N6 Fe1 N10 161.27(14) . . ?
N8 Fe1 N1 100.68(15) . . ?
N8 Fe1 N5 98.04(15) . . ?
N8 Fe1 N6 80.53(15) . . ?
N8 Fe1 N10 80.75(15) . . ?
N10 Fe1 N1 91.43(14) . . ?
N10 Fe1 N5 92.66(16) . . ?
N2 N1 Fe1 112.2(2) . . ?
C1 N1 Fe1 142.3(3) . . ?
C1 N1 N2 105.5(3) . . ?
N1 N2 C4 116.3(3) . . ?
C3 N2 N1 110.9(3) . . ?
C3 N2 C4 132.8(3) . . ?
C4 N3 Fe1 120.7(3) . . ?
C4 N3 C9 119.3(3) . . ?
C9 N3 Fe1 120.0(3) . . ?
N5 N4 C9 116.7(3) . . ?
C10 N4 N5 111.0(4) . . ?
C10 N4 C9 132.0(4) . . ?
N4 N5 Fe1 112.1(3) . . ?
C12 N5 Fe1 142.1(3) . . ?
C12 N5 N4 105.4(4) . . ?
N7 N6 Fe1 112.4(3) . . ?
C13 N6 Fe1 142.0(3) . . ?
C13 N6 N7 105.6(4) . . ?
N6 N7 C16 116.3(3) . . ?
C15 N7 N6 110.3(4) . . ?
C15 N7 C16 133.3(4) . . ?
C16 N8 Fe1 120.1(3) . . ?
C21 N8 Fe1 119.7(3) . . ?
C21 N8 C16 120.2(4) . . ?
N10 N9 C21 116.6(4) . . ?
C22 N9 N10 110.6(4) . . ?
C22 N9 C21 132.8(4) . . ?
N9 N10 Fe1 112.1(3) . . ?
C24 N10 Fe1 142.6(3) . . ?
C24 N10 N9 105.3(4) . . ?
N1 C1 H1 124.8 . . ?
N1 C1 C2 110.4(4) . . ?
C2 C1 H1 124.8 . . ?
C1 C2 H2 126.7 . . ?
C3 C2 C1 106.6(4) . . ?
C3 C2 H2 126.7 . . ?
N2 C3 C2 106.7(4) . . ?
N2 C3 H3 126.7 . . ?
C2 C3 H3 126.7 . . ?
N3 C4 N2 110.2(3) . . ?
N3 C4 C5 123.2(4) . . ?
C5 C4 N2 126.7(4) . . ?
C4 C5 H5 122.0 . . ?
C4 C5 C6 116.0(4) . . ?
C6 C5 H5 122.0 . . ?
C5 C6 C7 120.5(4) . . ?
C8 C6 C5 122.0(4) . . ?
C8 C6 C7 117.5(4) . . ?
O1 C7 C6 123.5(4) . . ?
O1 C7 H7 118.2 . . ?
C6 C7 H7 118.2 . . ?
C6 C8 H8 121.6 . . ?
C9 C8 C6 116.8(4) . . ?
C9 C8 H8 121.6 . . ?
N3 C9 N4 110.5(4) . . ?
N3 C9 C8 122.7(4) . . ?
C8 C9 N4 126.7(4) . . ?
N4 C10 H10 126.9 . . ?
N4 C10 C11 106.3(4) . . ?
C11 C10 H10 126.9 . . ?
C10 C11 H11 126.8 . . ?
C10 C11 C12 106.5(4) . . ?
C12 C11 H11 126.8 . . ?
N5 C12 C11 110.9(4) . . ?
N5 C12 H12 124.6 . . ?
C11 C12 H12 124.6 . . ?
N6 C13 H13 124.7 . . ?
N6 C13 C14 110.6(4) . . ?
C14 C13 H13 124.7 . . ?
C13 C14 H14 126.9 . . ?
C15 C14 C13 106.3(4) . . ?
C15 C14 H14 126.9 . . ?
N7 C15 H15 126.3 . . ?
C14 C15 N7 107.3(4) . . ?
C14 C15 H15 126.3 . . ?
N8 C16 N7 110.6(4) . . ?
N8 C16 C17 122.4(4) . . ?
C17 C16 N7 127.0(4) . . ?
C16 C17 H17 121.8 . . ?
C16 C17 C18 116.4(5) . . ?
C18 C17 H17 121.8 . . ?
C17 C18 C19 120.2(5) . . ?
C17 C18 C20 122.0(5) . . ?
C20 C18 C19 117.8(6) . . ?
O2 C19 C18 122.5(8) . . ?
O2 C19 H19 118.7 . . ?
C18 C19 H19 118.7 . . ?
C18 C20 H20 121.6 . . ?
C21 C20 C18 116.8(5) . . ?
C21 C20 H20 121.6 . . ?
N8 C21 N9 110.9(4) . . ?
N8 C21 C20 122.1(5) . . ?
C20 C21 N9 127.0(5) . . ?
N9 C22 H22 126.4 . . ?
C23 C22 N9 107.2(5) . . ?
C23 C22 H22 126.4 . . ?
C22 C23 H23 126.8 . . ?
C22 C23 C24 106.3(5) . . ?
C24 C23 H23 126.8 . . ?
N10 C24 C23 110.6(4) . . ?
N10 C24 H24 124.7 . . ?
C23 C24 H24 124.7 . . ?
F1 B1 F4 109.1(6) . . ?
F2 B1 F1 103.2(7) . . ?
F2 B1 F4 111.2(6) . . ?
F3 B1 F1 110.4(6) . . ?
F3 B1 F2 113.5(7) . . ?
F3 B1 F4 109.3(6) . . ?
F6 B2 F5 109.4(6) . . ?
F6 B2 F7 98.7(8) . . ?
F7 B2 F5 121.3(10) . . ?
F8 B2 F5 106.6(6) . . ?
F8 B2 F6 116.6(8) . . ?
F8 B2 F7 104.6(8) . . ?
H3A O3 H3B 104.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 N2 C3 -178.5(3) . . . . ?
Fe1 N1 N2 C4 1.5(4) . . . . ?
Fe1 N1 C1 C2 178.4(3) . . . . ?
Fe1 N3 C4 N2 0.1(4) . . . . ?
Fe1 N3 C4 C5 -179.5(3) . . . . ?
Fe1 N3 C9 N4 -2.1(5) . . . . ?
Fe1 N3 C9 C8 178.2(3) . . . . ?
Fe1 N5 C12 C11 -170.4(4) . . . . ?
Fe1 N6 N7 C15 178.9(3) . . . . ?
Fe1 N6 N7 C16 2.0(4) . . . . ?
Fe1 N6 C13 C14 -178.2(4) . . . . ?
Fe1 N8 C16 N7 2.7(5) . . . . ?
Fe1 N8 C16 C17 -176.7(4) . . . . ?
Fe1 N8 C21 N9 -2.5(6) . . . . ?
Fe1 N8 C21 C20 177.4(5) . . . . ?
Fe1 N10 C24 C23 -175.6(4) . . . . ?
N1 Fe1 N3 C4 0.6(3) . . . . ?
N1 Fe1 N3 C9 -179.4(3) . . . . ?
N1 Fe1 N8 C16 -91.5(3) . . . . ?
N1 Fe1 N8 C21 91.6(4) . . . . ?
N1 N2 C3 C2 -0.7(5) . . . . ?
N1 N2 C4 N3 -1.1(5) . . . . ?
N1 N2 C4 C5 178.5(4) . . . . ?
N1 C1 C2 C3 0.0(5) . . . . ?
N2 N1 C1 C2 -0.4(5) . . . . ?
N2 C4 C5 C6 -179.1(4) . . . . ?
N3 C4 C5 C6 0.4(6) . . . . ?
N4 N5 C12 C11 0.4(6) . . . . ?
N4 C10 C11 C12 0.1(6) . . . . ?
N5 Fe1 N3 C4 -178.5(3) . . . . ?
N5 Fe1 N3 C9 1.5(3) . . . . ?
N5 Fe1 N8 C16 87.4(3) . . . . ?
N5 Fe1 N8 C21 -89.5(4) . . . . ?
N5 N4 C9 N3 1.5(5) . . . . ?
N5 N4 C9 C8 -178.8(4) . . . . ?
N5 N4 C10 C11 0.2(5) . . . . ?
N6 Fe1 N3 C4 -89.9(3) . . . . ?
N6 Fe1 N3 C9 90.1(3) . . . . ?
N6 Fe1 N8 C16 -1.3(3) . . . . ?
N6 Fe1 N8 C21 -178.3(4) . . . . ?
N6 N7 C15 C14 -0.1(5) . . . . ?
N6 N7 C16 N8 -2.9(5) . . . . ?
N6 N7 C16 C17 176.5(5) . . . . ?
N6 C13 C14 C15 0.2(5) . . . . ?
N7 N6 C13 C14 -0.2(5) . . . . ?
N7 C16 C17 C18 180.0(5) . . . . ?
N8 C16 C17 C18 -0.7(8) . . . . ?
N9 N10 C24 C23 0.5(6) . . . . ?
N9 C22 C23 C24 0.0(8) . . . . ?
N10 Fe1 N3 C4 90.4(3) . . . . ?
N10 Fe1 N3 C9 -89.6(3) . . . . ?
N10 Fe1 N8 C16 178.8(4) . . . . ?
N10 Fe1 N8 C21 1.9(4) . . . . ?
N10 N9 C21 N8 1.7(7) . . . . ?
N10 N9 C21 C20 -178.2(6) . . . . ?
N10 N9 C22 C23 0.2(8) . . . . ?
C1 N1 N2 C3 0.7(4) . . . . ?
C1 N1 N2 C4 -179.3(3) . . . . ?
C1 C2 C3 N2 0.4(5) . . . . ?
C3 N2 C4 N3 179.0(4) . . . . ?
C3 N2 C4 C5 -1.5(7) . . . . ?
C4 N2 C3 C2 179.3(4) . . . . ?
C4 N3 C9 N4 177.9(3) . . . . ?
C4 N3 C9 C8 -1.8(6) . . . . ?
C4 C5 C6 C7 -180.0(4) . . . . ?
C4 C5 C6 C8 -0.1(6) . . . . ?
C5 C6 C7 O1 5.0(7) . . . . ?
C5 C6 C8 C9 -1.0(6) . . . . ?
C6 C8 C9 N3 2.0(6) . . . . ?
C6 C8 C9 N4 -177.7(4) . . . . ?
C7 C6 C8 C9 178.8(4) . . . . ?
C8 C6 C7 O1 -174.8(5) . . . . ?
C9 N3 C4 N2 -179.9(3) . . . . ?
C9 N3 C4 C5 0.5(6) . . . . ?
C9 N4 N5 Fe1 -0.4(5) . . . . ?
C9 N4 N5 C12 -174.3(4) . . . . ?
C9 N4 C10 C11 172.8(5) . . . . ?
C10 N4 N5 Fe1 173.5(3) . . . . ?
C10 N4 N5 C12 -0.4(5) . . . . ?
C10 N4 C9 N3 -170.8(4) . . . . ?
C10 N4 C9 C8 8.9(8) . . . . ?
C10 C11 C12 N5 -0.3(7) . . . . ?
C13 N6 N7 C15 0.2(5) . . . . ?
C13 N6 N7 C16 -176.7(4) . . . . ?
C13 C14 C15 N7 -0.1(5) . . . . ?
C15 N7 C16 N8 -178.9(4) . . . . ?
C15 N7 C16 C17 0.5(8) . . . . ?
C16 N7 C15 C14 176.1(5) . . . . ?
C16 N8 C21 N9 -179.4(4) . . . . ?
C16 N8 C21 C20 0.5(8) . . . . ?
C16 C17 C18 C19 179.9(6) . . . . ?
C16 C17 C18 C20 0.7(9) . . . . ?
C17 C18 C19 O2 -14.1(12) . . . . ?
C17 C18 C20 C21 -0.1(10) . . . . ?
C18 C20 C21 N8 -0.5(10) . . . . ?
C18 C20 C21 N9 179.3(6) . . . . ?
C19 C18 C20 C21 -179.3(7) . . . . ?
C20 C18 C19 O2 165.2(8) . . . . ?
C21 N8 C16 N7 179.6(4) . . . . ?
C21 N8 C16 C17 0.2(7) . . . . ?
C21 N9 N10 Fe1 -0.3(5) . . . . ?
C21 N9 N10 C24 -177.8(4) . . . . ?
C21 N9 C22 C23 177.0(6) . . . . ?
C22 N9 N10 Fe1 177.0(4) . . . . ?
C22 N9 N10 C24 -0.4(6) . . . . ?
C22 N9 C21 N8 -174.9(6) . . . . ?
C22 N9 C21 C20 5.3(11) . . . . ?
C22 C23 C24 N10 -0.3(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_ClO4-340
_database_code_depnum_ccdc_archive 'CCDC 2116763'
loop_
_audit_author_name
_audit_author_address
'Qianqian Yang'
;CIAC
China
;
_audit_update_record             
;
2021-10-20 deposited with the CCDC.	2021-12-14 downloaded from the CCDC.
;
_audit_creation_date             2021-10-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ClO4-340
_chemical_formula_moiety         'C24 H18 Fe N10 O2, 2(Cl O4)'
_chemical_formula_sum            'C24 H18 Cl2 Fe N10 O10'
_chemical_formula_weight         733.23
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.5932(17)
_cell_length_b                   9.0163(8)
_cell_length_c                   17.4491(17)
_cell_angle_alpha                90
_cell_angle_beta                 92.848(3)
_cell_angle_gamma                90
_cell_volume                     2921.6(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4657
_cell_measurement_temperature    340.0
_cell_measurement_theta_max      23.748
_cell_measurement_theta_min      2.193
_shelx_estimated_absorpt_T_max   0.893
_shelx_estimated_absorpt_T_min   0.873
_exptl_absorpt_coefficient_mu    0.774
_exptl_absorpt_correction_T_max  0.890
_exptl_absorpt_correction_T_min  0.870
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0779 before and 0.0651 after correction.
The Ratio of minimum to maximum transmission is 0.9363.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0869
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            37137
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.030
_diffrn_reflns_theta_max         25.030
_diffrn_reflns_theta_min         2.337
_diffrn_ambient_temperature      340.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3466
_reflns_number_total             5153
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.601
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         5153
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1026
_refine_ls_R_factor_gt           0.0584
_refine_ls_restrained_S_all      1.108
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0763P)²+4.5850P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1419
_refine_ls_wR_factor_ref         0.1860
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C12(H12), C14(H14), C16(H16), C20(H20), C22(H22), C3(H3), C13(H13),
 C7(H7), C15(H15), C2(H2), C17(H17), C9(H9), C19(H19), C5(H5), C21(H21),
 C11(H11), C23(H23)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.75147(3) 0.43362(7) 0.61816(4) 0.0452(2) Uani 1 1 d . . . . .
Cl1 Cl 0.94704(9) 0.91170(19) 0.62649(10) 0.0811(5) Uani 1 1 d . . . . .
Cl2 Cl 0.55695(9) 0.40184(19) 0.85649(12) 0.0839(5) Uani 1 1 d . . . . .
N1 N 0.7652(2) 0.3387(4) 0.5187(2) 0.0513(10) Uani 1 1 d . . . . .
N4 N 0.8526(2) 0.4341(4) 0.6184(2) 0.0426(9) Uani 1 1 d . . . . .
N6 N 0.8462(2) 0.5462(4) 0.7333(2) 0.0512(10) Uani 1 1 d . . . . .
N8 N 0.6503(2) 0.4238(4) 0.6203(2) 0.0434(9) Uani 1 1 d . . . . .
N10 N 0.7733(2) 0.5321(4) 0.7171(2) 0.0500(10) Uani 1 1 d . . . . .
N5 N 0.7254(2) 0.6278(4) 0.5710(2) 0.0498(10) Uani 1 1 d . . . . .
N3 N 0.8368(2) 0.3105(4) 0.5073(2) 0.0528(10) Uani 1 1 d . . . . .
N7 N 0.7419(2) 0.2388(4) 0.6662(2) 0.0523(10) Uani 1 1 d . . . . .
N2 N 0.6517(2) 0.6528(4) 0.5691(2) 0.0515(10) Uani 1 1 d . . . . .
N9 N 0.6709(2) 0.1985(4) 0.6730(2) 0.0532(10) Uani 1 1 d . . . . .
O1 O 1.1145(2) 0.3964(5) 0.5711(3) 0.0907(14) Uani 1 1 d . . . . .
C1 C 0.8915(3) 0.4937(5) 0.6773(3) 0.0483(11) Uani 1 1 d . . . . .
C4 C 0.6191(3) 0.3023(5) 0.6480(3) 0.0507(12) Uani 1 1 d . . . . .
C6 C 0.6093(3) 0.5369(5) 0.5943(3) 0.0488(11) Uani 1 1 d . . . . .
C8 C 0.8869(3) 0.3692(5) 0.5615(3) 0.0474(11) Uani 1 1 d . . . . .
C10 C 0.7535(3) 0.7500(6) 0.5428(3) 0.0604(14) Uani 1 1 d . . . . .
H10 H 0.802445 0.765846 0.537530 0.072 Uiso 1 1 calc R U . . .
C12 C 0.7298(3) 0.2821(6) 0.4575(3) 0.0632(14) Uani 1 1 d . . . . .
H12 H 0.680068 0.283825 0.449001 0.076 Uiso 1 1 calc R U . . .
O4 O 0.3841(2) 0.4715(6) 0.5932(3) 0.1026(16) Uani 1 1 d . . . . .
O6 O 0.9567(3) 1.0626(6) 0.6444(4) 0.121(2) Uani 1 1 d . . . . .
C14 C 0.5351(3) 0.5332(6) 0.5939(3) 0.0548(12) Uani 1 1 d . . . . .
H14 H 0.507226 0.611944 0.574976 0.066 Uiso 1 1 calc R U . . .
C16 C 0.9608(3) 0.3649(6) 0.5598(3) 0.0540(12) Uani 1 1 d . . . . .
H16 H 0.983815 0.318500 0.520177 0.065 Uiso 1 1 calc R U . . .
C18 C 0.9994(3) 0.4332(6) 0.6202(3) 0.0545(12) Uani 1 1 d . . . . .
C20 C 0.5461(3) 0.2880(6) 0.6508(3) 0.0577(13) Uani 1 1 d . . . . .
H20 H 0.525350 0.203122 0.670464 0.069 Uiso 1 1 calc R U . . .
C22 C 0.9651(3) 0.4974(6) 0.6807(3) 0.0572(13) Uani 1 1 d . . . . .
H22 H 0.990942 0.540946 0.721781 0.069 Uiso 1 1 calc R U . . .
O8 O 0.8989(3) 0.8527(6) 0.6793(3) 0.1160(19) Uani 1 1 d . . . . .
C24 C 0.5040(3) 0.4067(6) 0.6229(3) 0.0577(13) Uani 1 1 d . . . . .
C3 C 0.7797(3) 0.1238(6) 0.6940(3) 0.0653(15) Uani 1 1 d . . . . .
H3 H 0.829674 0.118286 0.696493 0.078 Uiso 1 1 calc R U . . .
C13 C 0.8595(3) 0.6163(6) 0.8014(3) 0.0626(14) Uani 1 1 d . . . . .
H13 H 0.904541 0.638137 0.824214 0.075 Uiso 1 1 calc R U . . .
C7 C 0.7774(4) 0.2200(7) 0.4081(3) 0.0752(17) Uani 1 1 d . . . . .
H7 H 0.765320 0.174311 0.361492 0.090 Uiso 1 1 calc R U . . .
C15 C 0.6362(3) 0.7886(6) 0.5394(3) 0.0632(14) Uani 1 1 d . . . . .
H15 H 0.590703 0.830580 0.532290 0.076 Uiso 1 1 calc R U . . .
C2 C 0.6993(3) 0.8518(6) 0.5222(3) 0.0707(16) Uani 1 1 d . . . . .
H2 H 0.705441 0.945037 0.500664 0.085 Uiso 1 1 calc R U . . .
O10 O 0.6014(3) 0.2939(7) 0.8266(3) 0.124(2) Uani 1 1 d . . . . .
C17 C 1.0799(3) 0.4386(7) 0.6212(4) 0.0693(16) Uani 1 1 d . . . . .
H17 H 1.104130 0.477931 0.664423 0.083 Uiso 1 1 calc R U . . .
C9 C 0.7424(3) 0.5942(6) 0.7763(3) 0.0600(14) Uani 1 1 d . . . . .
H9 H 0.692981 0.600751 0.781719 0.072 Uiso 1 1 calc R U . . .
C19 C 0.7951(3) 0.6484(6) 0.8296(3) 0.0670(15) Uani 1 1 d . . . . .
H19 H 0.787095 0.696937 0.875379 0.080 Uiso 1 1 calc R U . . .
C5 C 0.8444(3) 0.2378(6) 0.4398(3) 0.0653(15) Uani 1 1 d . . . . .
H5 H 0.887218 0.206667 0.419551 0.078 Uiso 1 1 calc R U . . .
C21 C 0.6663(3) 0.0625(6) 0.7052(4) 0.0723(16) Uani 1 1 d . . . . .
H21 H 0.624326 0.012382 0.715946 0.087 Uiso 1 1 calc R U . . .
O5 O 0.4859(3) 0.3848(8) 0.8278(4) 0.135(2) Uani 1 1 d . . . . .
C11 C 0.4244(3) 0.3930(8) 0.6264(4) 0.0758(17) Uani 1 1 d . . . . .
H11 H 0.406003 0.318232 0.656533 0.091 Uiso 1 1 calc R U . . .
C23 C 0.7344(4) 0.0135(7) 0.7186(4) 0.0797(18) Uani 1 1 d . . . . .
H23 H 0.748271 -0.076953 0.740289 0.096 Uiso 1 1 calc R U . . .
O3 O 0.5550(4) 0.3771(11) 0.9362(4) 0.174(3) Uani 1 1 d . . . . .
O7 O 1.0158(4) 0.8450(8) 0.6440(6) 0.184(4) Uani 1 1 d . . . . .
O2 O 0.5809(4) 0.5377(8) 0.8355(9) 0.277(7) Uani 1 1 d . . . . .
O9 O 0.9243(6) 0.8821(16) 0.5551(4) 0.293(8) 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 N1 1.963(4) . ?
Fe1 N4 1.881(4) . ?
Fe1 N8 1.886(4) . ?
Fe1 N10 1.966(4) . ?
Fe1 N5 1.984(4) . ?
Fe1 N7 1.959(4) . ?
Cl1 O6 1.405(5) . ?
Cl1 O8 1.420(5) . ?
Cl1 O7 1.432(7) . ?
Cl1 O9 1.322(7) . ?
Cl2 O10 1.395(5) . ?
Cl2 O5 1.398(6) . ?
Cl2 O3 1.410(7) . ?
Cl2 O2 1.360(7) . ?
N1 N3 1.380(5) . ?
N1 C12 1.328(6) . ?
N4 C1 1.340(6) . ?
N4 C8 1.340(6) . ?
N6 N10 1.376(5) . ?
N6 C1 1.403(6) . ?
N6 C13 1.358(6) . ?
N8 C4 1.341(6) . ?
N8 C6 1.338(6) . ?
N10 C9 1.330(6) . ?
N5 N2 1.388(5) . ?
N5 C10 1.324(6) . ?
N3 C8 1.397(6) . ?
N3 C5 1.362(6) . ?
N7 N9 1.378(5) . ?
N7 C3 1.330(6) . ?
N2 C6 1.394(6) . ?
N2 C15 1.355(6) . ?
N9 C4 1.398(6) . ?
N9 C21 1.353(6) . ?
O1 C17 1.175(7) . ?
C1 C22 1.366(7) . ?
C4 C20 1.366(7) . ?
C6 C14 1.381(7) . ?
C8 C16 1.377(7) . ?
C10 H10 0.9300 . ?
C10 C2 1.397(8) . ?
C12 H12 0.9300 . ?
C12 C7 1.383(8) . ?
O4 C11 1.163(7) . ?
C14 H14 0.9300 . ?
C14 C24 1.385(7) . ?
C16 H16 0.9300 . ?
C16 C18 1.390(7) . ?
C18 C22 1.387(7) . ?
C18 C17 1.496(7) . ?
C20 H20 0.9300 . ?
C20 C24 1.400(7) . ?
C22 H22 0.9300 . ?
C24 C11 1.490(8) . ?
C3 H3 0.9300 . ?
C3 C23 1.385(8) . ?
C13 H13 0.9300 . ?
C13 C19 1.349(8) . ?
C7 H7 0.9300 . ?
C7 C5 1.346(8) . ?
C15 H15 0.9300 . ?
C15 C2 1.351(8) . ?
C2 H2 0.9300 . ?
C17 H17 0.9300 . ?
C9 H9 0.9300 . ?
C9 C19 1.403(8) . ?
C19 H19 0.9300 . ?
C5 H5 0.9300 . ?
C21 H21 0.9300 . ?
C21 C23 1.350(8) . ?
C11 H11 0.9300 . ?
C23 H23 0.9300 . ?

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
N1 Fe1 N10 160.62(16) . . ?
N1 Fe1 N5 93.32(17) . . ?
N4 Fe1 N1 80.15(16) . . ?
N4 Fe1 N8 177.17(16) . . ?
N4 Fe1 N10 80.50(16) . . ?
N4 Fe1 N5 102.82(16) . . ?
N4 Fe1 N7 96.55(16) . . ?
N8 Fe1 N1 99.83(16) . . ?
N8 Fe1 N10 99.55(16) . . ?
N8 Fe1 N5 80.01(16) . . ?
N8 Fe1 N7 80.62(16) . . ?
N10 Fe1 N5 90.04(16) . . ?
N7 Fe1 N1 90.35(17) . . ?
N7 Fe1 N10 92.79(16) . . ?
N7 Fe1 N5 160.62(16) . . ?
O6 Cl1 O8 107.2(4) . . ?
O6 Cl1 O7 104.9(4) . . ?
O8 Cl1 O7 106.8(4) . . ?
O9 Cl1 O6 115.8(7) . . ?
O9 Cl1 O8 110.7(5) . . ?
O9 Cl1 O7 110.9(7) . . ?
O10 Cl2 O5 110.9(4) . . ?
O10 Cl2 O3 107.6(4) . . ?
O5 Cl2 O3 105.4(4) . . ?
O2 Cl2 O10 108.6(5) . . ?
O2 Cl2 O5 108.6(6) . . ?
O2 Cl2 O3 115.6(8) . . ?
N3 N1 Fe1 112.1(3) . . ?
C12 N1 Fe1 142.9(4) . . ?
C12 N1 N3 104.8(4) . . ?
C1 N4 Fe1 120.2(3) . . ?
C8 N4 Fe1 120.6(3) . . ?
C8 N4 C1 119.1(4) . . ?
N10 N6 C1 116.5(4) . . ?
C13 N6 N10 110.9(4) . . ?
C13 N6 C1 132.5(4) . . ?
C4 N8 Fe1 119.7(3) . . ?
C6 N8 Fe1 120.6(3) . . ?
C6 N8 C4 119.7(4) . . ?
N6 N10 Fe1 112.3(3) . . ?
C9 N10 Fe1 142.6(4) . . ?
C9 N10 N6 105.1(4) . . ?
N2 N5 Fe1 112.0(3) . . ?
C10 N5 Fe1 142.7(4) . . ?
C10 N5 N2 105.2(4) . . ?
N1 N3 C8 116.6(4) . . ?
C5 N3 N1 110.8(4) . . ?
C5 N3 C8 132.3(5) . . ?
N9 N7 Fe1 112.4(3) . . ?
C3 N7 Fe1 142.8(4) . . ?
C3 N7 N9 104.7(4) . . ?
N5 N2 C6 116.3(4) . . ?
C15 N2 N5 110.3(4) . . ?
C15 N2 C6 133.3(5) . . ?
N7 N9 C4 116.4(4) . . ?
C21 N9 N7 110.8(4) . . ?
C21 N9 C4 132.8(5) . . ?
N4 C1 N6 110.4(4) . . ?
N4 C1 C22 122.9(5) . . ?
C22 C1 N6 126.6(5) . . ?
N8 C4 N9 110.8(4) . . ?
N8 C4 C20 122.6(5) . . ?
C20 C4 N9 126.6(5) . . ?
N8 C6 N2 111.0(4) . . ?
N8 C6 C14 122.4(4) . . ?
C14 C6 N2 126.7(4) . . ?
N4 C8 N3 110.0(4) . . ?
N4 C8 C16 122.6(5) . . ?
C16 C8 N3 127.4(5) . . ?
N5 C10 H10 124.8 . . ?
N5 C10 C2 110.5(5) . . ?
C2 C10 H10 124.8 . . ?
N1 C12 H12 124.8 . . ?
N1 C12 C7 110.5(5) . . ?
C7 C12 H12 124.8 . . ?
C6 C14 H14 121.5 . . ?
C6 C14 C24 117.0(5) . . ?
C24 C14 H14 121.5 . . ?
C8 C16 H16 121.6 . . ?
C8 C16 C18 116.7(5) . . ?
C18 C16 H16 121.6 . . ?
C16 C18 C17 120.1(5) . . ?
C22 C18 C16 121.5(5) . . ?
C22 C18 C17 118.4(5) . . ?
C4 C20 H20 121.5 . . ?
C4 C20 C24 117.0(5) . . ?
C24 C20 H20 121.5 . . ?
C1 C22 C18 117.0(5) . . ?
C1 C22 H22 121.5 . . ?
C18 C22 H22 121.5 . . ?
C14 C24 C20 121.3(5) . . ?
C14 C24 C11 121.1(5) . . ?
C20 C24 C11 117.5(5) . . ?
N7 C3 H3 124.6 . . ?
N7 C3 C23 110.8(5) . . ?
C23 C3 H3 124.6 . . ?
N6 C13 H13 126.5 . . ?
C19 C13 N6 106.9(5) . . ?
C19 C13 H13 126.5 . . ?
C12 C7 H7 126.2 . . ?
C5 C7 C12 107.7(5) . . ?
C5 C7 H7 126.2 . . ?
N2 C15 H15 126.4 . . ?
C2 C15 N2 107.2(5) . . ?
C2 C15 H15 126.4 . . ?
C10 C2 H2 126.6 . . ?
C15 C2 C10 106.8(5) . . ?
C15 C2 H2 126.6 . . ?
O1 C17 C18 124.5(6) . . ?
O1 C17 H17 117.7 . . ?
C18 C17 H17 117.7 . . ?
N10 C9 H9 124.9 . . ?
N10 C9 C19 110.3(5) . . ?
C19 C9 H9 124.9 . . ?
C13 C19 C9 106.7(5) . . ?
C13 C19 H19 126.6 . . ?
C9 C19 H19 126.6 . . ?
N3 C5 H5 126.9 . . ?
C7 C5 N3 106.2(5) . . ?
C7 C5 H5 126.9 . . ?
N9 C21 H21 126.5 . . ?
C23 C21 N9 106.9(5) . . ?
C23 C21 H21 126.5 . . ?
O4 C11 C24 123.0(7) . . ?
O4 C11 H11 118.5 . . ?
C24 C11 H11 118.5 . . ?
C3 C23 H23 126.6 . . ?
C21 C23 C3 106.8(5) . . ?
C21 C23 H23 126.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 N3 C8 -7.9(5) . . . . ?
Fe1 N1 N3 C5 176.8(3) . . . . ?
Fe1 N1 C12 C7 -175.2(5) . . . . ?
Fe1 N4 C1 N6 1.3(5) . . . . ?
Fe1 N4 C1 C22 180.0(4) . . . . ?
Fe1 N4 C8 N3 1.2(5) . . . . ?
Fe1 N4 C8 C16 -179.0(4) . . . . ?
Fe1 N8 C4 N9 0.8(5) . . . . ?
Fe1 N8 C4 C20 -179.7(4) . . . . ?
Fe1 N8 C6 N2 -0.9(5) . . . . ?
Fe1 N8 C6 C14 179.0(4) . . . . ?
Fe1 N10 C9 C19 -178.6(4) . . . . ?
Fe1 N5 N2 C6 -4.5(5) . . . . ?
Fe1 N5 N2 C15 177.6(3) . . . . ?
Fe1 N5 C10 C2 -176.3(4) . . . . ?
Fe1 N7 N9 C4 -2.3(5) . . . . ?
Fe1 N7 N9 C21 179.0(4) . . . . ?
Fe1 N7 C3 C23 -177.9(5) . . . . ?
N1 Fe1 N4 C1 178.7(4) . . . . ?
N1 Fe1 N4 C8 -4.3(3) . . . . ?
N1 Fe1 N8 C4 87.0(4) . . . . ?
N1 Fe1 N8 C6 -92.8(4) . . . . ?
N1 N3 C8 N4 4.6(6) . . . . ?
N1 N3 C8 C16 -175.2(4) . . . . ?
N1 N3 C5 C7 0.1(6) . . . . ?
N1 C12 C7 C5 0.4(7) . . . . ?
N4 C1 C22 C18 -1.2(7) . . . . ?
N4 C8 C16 C18 -0.7(7) . . . . ?
N6 N10 C9 C19 0.4(5) . . . . ?
N6 C1 C22 C18 177.3(5) . . . . ?
N6 C13 C19 C9 0.4(6) . . . . ?
N8 C4 C20 C24 0.3(8) . . . . ?
N8 C6 C14 C24 0.9(7) . . . . ?
N10 Fe1 N4 C1 -0.3(3) . . . . ?
N10 Fe1 N4 C8 176.6(4) . . . . ?
N10 Fe1 N8 C4 -92.9(4) . . . . ?
N10 Fe1 N8 C6 87.2(4) . . . . ?
N10 N6 C1 N4 -2.0(6) . . . . ?
N10 N6 C1 C22 179.4(5) . . . . ?
N10 N6 C13 C19 -0.2(6) . . . . ?
N10 C9 C19 C13 -0.5(6) . . . . ?
N5 Fe1 N4 C1 87.5(4) . . . . ?
N5 Fe1 N4 C8 -95.5(3) . . . . ?
N5 Fe1 N8 C4 178.7(4) . . . . ?
N5 Fe1 N8 C6 -1.2(4) . . . . ?
N5 N2 C6 N8 3.6(6) . . . . ?
N5 N2 C6 C14 -176.4(5) . . . . ?
N5 N2 C15 C2 0.0(6) . . . . ?
N5 C10 C2 C15 0.7(7) . . . . ?
N3 N1 C12 C7 -0.3(6) . . . . ?
N3 C8 C16 C18 179.2(5) . . . . ?
N7 Fe1 N4 C1 -92.1(4) . . . . ?
N7 Fe1 N4 C8 84.9(4) . . . . ?
N7 Fe1 N8 C4 -1.7(4) . . . . ?
N7 Fe1 N8 C6 178.4(4) . . . . ?
N7 N9 C4 N8 1.0(6) . . . . ?
N7 N9 C4 C20 -178.4(5) . . . . ?
N7 N9 C21 C23 -0.6(7) . . . . ?
N7 C3 C23 C21 0.2(8) . . . . ?
N2 N5 C10 C2 -0.6(6) . . . . ?
N2 C6 C14 C24 -179.1(5) . . . . ?
N2 C15 C2 C10 -0.4(6) . . . . ?
N9 N7 C3 C23 -0.6(6) . . . . ?
N9 C4 C20 C24 179.7(5) . . . . ?
N9 C21 C23 C3 0.2(8) . . . . ?
C1 N4 C8 N3 178.1(4) . . . . ?
C1 N4 C8 C16 -2.0(7) . . . . ?
C1 N6 N10 Fe1 1.8(5) . . . . ?
C1 N6 N10 C9 -177.6(4) . . . . ?
C1 N6 C13 C19 176.7(5) . . . . ?
C4 N8 C6 N2 179.2(4) . . . . ?
C4 N8 C6 C14 -0.8(7) . . . . ?
C4 N9 C21 C23 -179.0(6) . . . . ?
C4 C20 C24 C14 -0.2(8) . . . . ?
C4 C20 C24 C11 -179.4(5) . . . . ?
C6 N8 C4 N9 -179.3(4) . . . . ?
C6 N8 C4 C20 0.2(7) . . . . ?
C6 N2 C15 C2 -177.5(5) . . . . ?
C6 C14 C24 C20 -0.4(8) . . . . ?
C6 C14 C24 C11 178.8(5) . . . . ?
C8 N4 C1 N6 -175.7(4) . . . . ?
C8 N4 C1 C22 3.0(7) . . . . ?
C8 N3 C5 C7 -174.1(5) . . . . ?
C8 C16 C18 C22 2.5(7) . . . . ?
C8 C16 C18 C17 -177.7(4) . . . . ?
C10 N5 N2 C6 178.3(4) . . . . ?
C10 N5 N2 C15 0.4(5) . . . . ?
C12 N1 N3 C8 175.4(4) . . . . ?
C12 N1 N3 C5 0.1(5) . . . . ?
C12 C7 C5 N3 -0.3(7) . . . . ?
C14 C24 C11 O4 14.7(10) . . . . ?
C16 C18 C22 C1 -1.6(7) . . . . ?
C16 C18 C17 O1 5.1(9) . . . . ?
C20 C24 C11 O4 -166.2(6) . . . . ?
C22 C18 C17 O1 -175.0(6) . . . . ?
C3 N7 N9 C4 179.4(4) . . . . ?
C3 N7 N9 C21 0.7(6) . . . . ?
C13 N6 N10 Fe1 179.2(3) . . . . ?
C13 N6 N10 C9 -0.2(5) . . . . ?
C13 N6 C1 N4 -178.7(5) . . . . ?
C13 N6 C1 C22 2.7(9) . . . . ?
C15 N2 C6 N8 -179.0(5) . . . . ?
C15 N2 C6 C14 1.0(9) . . . . ?
C17 C18 C22 C1 178.5(5) . . . . ?
C5 N3 C8 N4 178.6(5) . . . . ?
C5 N3 C8 C16 -1.2(9) . . . . ?
C21 N9 C4 N8 179.4(5) . . . . ?
C21 N9 C4 C20 -0.1(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_BF4-302
_database_code_depnum_ccdc_archive 'CCDC 2116765'
loop_
_audit_author_name
_audit_author_address
'Qianqian Yang'
;CIAC
China
;
_audit_update_record             
;
2021-10-20 deposited with the CCDC.	2021-12-14 downloaded from the CCDC.
;
# end Validation Reply Form
_audit_creation_date             2021-10-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        BF4-302
_chemical_formula_moiety         'C24 H18 Fe N10 O2, 2(B F4), H2 O'
_chemical_formula_sum            'C24 H20 B2 F8 Fe N10 O3'
_chemical_formula_weight         725.97
_chemical_melting_point          ?
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'
B B 0.0013 0.0007 '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'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   12.0228(7)
_cell_length_b                   20.1916(11)
_cell_length_c                   12.3173(6)
_cell_angle_alpha                90
_cell_angle_beta                 91.178(2)
_cell_angle_gamma                90
_cell_volume                     2989.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6797
_cell_measurement_temperature    302.0
_cell_measurement_theta_max      24.556
_cell_measurement_theta_min      2.392
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.602
_exptl_absorpt_correction_T_max  0.914
_exptl_absorpt_correction_T_min  0.897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1245 before and 0.0892 after correction.
The Ratio of minimum to maximum transmission is 0.6418.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0985
_diffrn_reflns_av_unetI/netI     0.0553
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            38435
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.022
_diffrn_reflns_theta_max         25.022
_diffrn_reflns_theta_min         1.937
_diffrn_ambient_temperature      302.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3879
_reflns_number_total             5262
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.817
_refine_diff_density_min         -0.634
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         5262
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_gt           0.0687
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0944P)²+6.6979P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1773
_refine_ls_wR_factor_ref         0.2165
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Riding coordinates:
 O3(H3a,H3b)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C7(H7), C8(H8), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C15(H15), C17(H17), C19(H19), C20(H20), C22(H22), C23(H23),
  C24(H24)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.28269(5) 0.73129(3) 0.43987(5) 0.0418(3) Uani 1 1 d . . . . .
O1 O 0.4400(7) 0.4228(3) 0.2778(5) 0.141(3) Uani 1 1 d . . . . .
O2 O 0.1284(4) 1.05345(19) 0.5226(4) 0.0831(13) Uani 1 1 d . . . . .
N1 N 0.3384(3) 0.73954(18) 0.2920(3) 0.0466(9) Uani 1 1 d . . . . .
N2 N 0.3655(3) 0.67919(19) 0.2474(3) 0.0508(10) Uani 1 1 d . . . . .
N3 N 0.3097(3) 0.64139(19) 0.4098(3) 0.0462(9) Uani 1 1 d . . . . .
N4 N 0.2490(4) 0.6245(2) 0.5787(3) 0.0632(13) Uani 1 1 d . . . . .
N5 N 0.2355(4) 0.69211(19) 0.5772(3) 0.0506(10) Uani 1 1 d . . . . .
N6 N 0.1281(3) 0.73976(17) 0.3885(3) 0.0418(9) Uani 1 1 d . . . . .
N7 N 0.0875(3) 0.80356(17) 0.4002(3) 0.0413(8) Uani 1 1 d . . . . .
N8 N 0.2591(3) 0.82106(17) 0.4709(3) 0.0387(8) Uani 1 1 d . . . . .
N9 N 0.4368(3) 0.8194(2) 0.5316(3) 0.0503(10) Uani 1 1 d . . . . .
N10 N 0.4302(3) 0.7541(2) 0.4993(3) 0.0504(10) Uani 1 1 d . . . . .
C1 C 0.3634(4) 0.7835(3) 0.2166(4) 0.0544(12) Uani 1 1 d . . . . .
H1 H 0.354650 0.828985 0.224239 0.065 Uiso 1 1 calc R U . . .
C2 C 0.4046(5) 0.7528(3) 0.1242(4) 0.0621(14) Uani 1 1 d . . . . .
H2 H 0.426913 0.773279 0.060644 0.074 Uiso 1 1 calc R U . . .
C3 C 0.4055(5) 0.6874(3) 0.1461(4) 0.0614(14) Uani 1 1 d . . . . .
H3 H 0.429295 0.654000 0.100050 0.074 Uiso 1 1 calc R U . . .
C4 C 0.3516(4) 0.6236(2) 0.3145(4) 0.0497(11) Uani 1 1 d . . . . .
C5 C 0.3782(5) 0.5589(3) 0.2907(5) 0.0649(15) Uani 1 1 d . . . . .
H5 H 0.408113 0.547178 0.224369 0.078 Uiso 1 1 calc R U . . .
C6 C 0.3584(6) 0.5125(3) 0.3695(5) 0.0770(19) Uani 1 1 d . . . . .
C7 C 0.3833(9) 0.4412(3) 0.3513(6) 0.116(3) Uani 1 1 d . . . . .
H7 H 0.354050 0.409827 0.398151 0.139 Uiso 1 1 calc R U . . .
C8 C 0.3149(6) 0.5300(3) 0.4692(5) 0.0776(19) Uani 1 1 d . . . . .
H8 H 0.302248 0.498519 0.522710 0.093 Uiso 1 1 calc R U . . .
C9 C 0.2917(5) 0.5955(2) 0.4850(4) 0.0584(14) Uani 1 1 d . . . . .
C10 C 0.2101(7) 0.5991(3) 0.6726(5) 0.089(2) Uani 1 1 d . . . . .
H10 H 0.209382 0.554523 0.691886 0.106 Uiso 1 1 calc R U . . .
C11 C 0.1728(7) 0.6497(3) 0.7328(5) 0.083(2) Uani 1 1 d . . . . .
H11 H 0.141751 0.647170 0.801247 0.099 Uiso 1 1 calc R U . . .
C12 C 0.1904(5) 0.7071(3) 0.6714(4) 0.0574(13) Uani 1 1 d . . . . .
H12 H 0.172785 0.749734 0.693665 0.069 Uiso 1 1 calc R U . . .
C13 C 0.0432(4) 0.7060(2) 0.3442(4) 0.0510(12) Uani 1 1 d . . . . .
H13 H 0.045174 0.661077 0.327401 0.061 Uiso 1 1 calc R U . . .
C14 C -0.0484(4) 0.7466(3) 0.3265(4) 0.0564(13) Uani 1 1 d . . . . .
H14 H -0.116739 0.734214 0.296103 0.068 Uiso 1 1 calc R U . . .
C15 C -0.0191(4) 0.8081(2) 0.3620(4) 0.0491(11) Uani 1 1 d . . . . .
H15 H -0.063316 0.845896 0.360546 0.059 Uiso 1 1 calc R U . . .
C16 C 0.1613(4) 0.8497(2) 0.4480(4) 0.0395(10) Uani 1 1 d . . . . .
C17 C 0.1390(4) 0.9152(2) 0.4709(4) 0.0439(10) Uani 1 1 d . . . . .
H17 H 0.070278 0.934268 0.454617 0.053 Uiso 1 1 calc R U . . .
C18 C 0.2251(4) 0.9509(2) 0.5197(4) 0.0475(11) Uani 1 1 d . . . . .
C19 C 0.2100(5) 1.0215(3) 0.5468(5) 0.0617(14) Uani 1 1 d . . . . .
H19 H 0.267187 1.042731 0.584973 0.074 Uiso 1 1 calc R U . . .
C20 C 0.3268(4) 0.9223(2) 0.5454(4) 0.0469(11) Uani 1 1 d . . . . .
H20 H 0.383361 0.946186 0.579973 0.056 Uiso 1 1 calc R U . . .
C21 C 0.3403(4) 0.8572(2) 0.5176(4) 0.0418(10) Uani 1 1 d . . . . .
C22 C 0.5411(5) 0.8356(3) 0.5630(5) 0.0656(15) Uani 1 1 d . . . . .
H22 H 0.565423 0.876692 0.588109 0.079 Uiso 1 1 calc R U . . .
C23 C 0.6042(5) 0.7800(3) 0.5510(6) 0.0755(18) Uani 1 1 d . . . . .
H23 H 0.680079 0.775758 0.565333 0.091 Uiso 1 1 calc R U . . .
C24 C 0.5321(5) 0.7308(3) 0.5128(5) 0.0670(16) Uani 1 1 d . . . . .
H24 H 0.553007 0.687306 0.498706 0.080 Uiso 1 1 calc R U . . .
F1 F 0.7751(9) 0.6369(6) 0.2928(13) 0.338(8) Uani 1 1 d . . . . .
F2 F 0.7034(7) 0.5461(3) 0.2818(5) 0.193(4) Uani 1 1 d . . . . .
F3 F 0.6299(9) 0.6058(4) 0.3973(5) 0.240(5) Uani 1 1 d . . . . .
F4 F 0.6270(7) 0.6389(3) 0.2341(6) 0.197(3) Uani 1 1 d . . . . .
B1 B 0.6840(8) 0.6058(4) 0.3053(8) 0.087(2) Uani 1 1 d . . . . .
F5 F 0.5007(5) 0.9718(4) 0.3370(7) 0.203(4) Uani 1 1 d . . . . .
F6 F 0.3399(4) 0.9445(2) 0.2623(4) 0.1172(17) Uani 1 1 d . . . . .
F7 F 0.3529(6) 1.0317(3) 0.3669(5) 0.166(3) Uani 1 1 d . . . . .
F8 F 0.4203(9) 1.0382(4) 0.2128(6) 0.225(4) Uani 1 1 d . . . . .
B2 B 0.4072(10) 0.9947(5) 0.2926(8) 0.098(3) Uani 1 1 d . . . . .
O3 O -0.0168(17) 0.5565(11) 0.5109(14) 0.432(19) Uani 1 1 d . . . . .
H3A H -0.027784 0.552831 0.442715 0.648 Uiso 1 1 d R U . . .
H3B H -0.055524 0.589841 0.528725 0.648 Uiso 1 1 d R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 1.960(4) . ?
Fe1 N3 1.882(4) . ?
Fe1 N5 1.961(4) . ?
Fe1 N6 1.959(4) . ?
Fe1 N8 1.875(4) . ?
Fe1 N10 1.960(4) . ?
O1 C7 1.203(10) . ?
O2 C19 1.206(7) . ?
N1 N2 1.379(5) . ?
N1 C1 1.323(6) . ?
N2 C3 1.357(7) . ?
N2 C4 1.406(6) . ?
N3 C4 1.335(6) . ?
N3 C9 1.331(6) . ?
N4 N5 1.374(5) . ?
N4 C9 1.400(7) . ?
N4 C10 1.358(7) . ?
N5 C12 1.326(6) . ?
N6 N7 1.386(5) . ?
N6 C13 1.335(6) . ?
N7 C15 1.359(6) . ?
N7 C16 1.407(5) . ?
N8 C16 1.335(5) . ?
N8 C21 1.339(6) . ?
N9 N10 1.378(5) . ?
N9 C21 1.397(6) . ?
N9 C22 1.345(7) . ?
N10 C24 1.320(7) . ?
C1 H1 0.9300 . ?
C1 C2 1.396(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.347(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.379(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.373(9) . ?
C6 C7 1.489(8) . ?
C6 C8 1.390(9) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C8 C9 1.368(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.346(8) . ?
C11 H11 0.9300 . ?
C11 C12 1.402(8) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.387(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.361(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.380(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.388(7) . ?
C18 C19 1.476(7) . ?
C18 C20 1.383(7) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C20 C21 1.369(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.366(8) . ?
C23 H23 0.9300 . ?
C23 C24 1.394(8) . ?
C24 H24 0.9300 . ?
F1 B1 1.275(12) . ?
F2 B1 1.262(10) . ?
F3 B1 1.317(10) . ?
F4 B1 1.288(10) . ?
F5 B2 1.323(13) . ?
F6 B2 1.345(9) . ?
F7 B2 1.360(12) . ?
F8 B2 1.330(11) . ?
O3 H3A 0.8503 . ?
O3 H3B 0.8498 . ?

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
N1 Fe1 N5 161.03(15) . . ?
N3 Fe1 N1 80.53(16) . . ?
N3 Fe1 N5 80.50(16) . . ?
N3 Fe1 N6 100.80(16) . . ?
N3 Fe1 N10 98.15(17) . . ?
N6 Fe1 N1 91.87(16) . . ?
N6 Fe1 N5 91.37(17) . . ?
N6 Fe1 N10 161.03(16) . . ?
N8 Fe1 N1 99.41(16) . . ?
N8 Fe1 N3 178.70(16) . . ?
N8 Fe1 N5 99.57(16) . . ?
N8 Fe1 N6 80.50(15) . . ?
N8 Fe1 N10 80.56(15) . . ?
N10 Fe1 N1 90.21(17) . . ?
N10 Fe1 N5 92.77(18) . . ?
N2 N1 Fe1 112.6(3) . . ?
C1 N1 Fe1 142.7(4) . . ?
C1 N1 N2 104.7(4) . . ?
N1 N2 C4 116.0(4) . . ?
C3 N2 N1 110.5(4) . . ?
C3 N2 C4 133.4(4) . . ?
C4 N3 Fe1 120.1(3) . . ?
C9 N3 Fe1 120.2(3) . . ?
C9 N3 C4 119.7(4) . . ?
N5 N4 C9 116.7(4) . . ?
C10 N4 N5 110.2(4) . . ?
C10 N4 C9 133.0(5) . . ?
N4 N5 Fe1 112.1(3) . . ?
C12 N5 Fe1 142.5(4) . . ?
C12 N5 N4 105.3(4) . . ?
N7 N6 Fe1 112.4(3) . . ?
C13 N6 Fe1 143.1(3) . . ?
C13 N6 N7 104.5(4) . . ?
N6 N7 C16 116.0(3) . . ?
C15 N7 N6 111.0(4) . . ?
C15 N7 C16 133.0(4) . . ?
C16 N8 Fe1 120.8(3) . . ?
C16 N8 C21 119.1(4) . . ?
C21 N8 Fe1 120.1(3) . . ?
N10 N9 C21 116.4(4) . . ?
C22 N9 N10 111.4(4) . . ?
C22 N9 C21 132.0(4) . . ?
N9 N10 Fe1 112.3(3) . . ?
C24 N10 Fe1 142.5(4) . . ?
C24 N10 N9 104.9(4) . . ?
N1 C1 H1 124.3 . . ?
N1 C1 C2 111.4(5) . . ?
C2 C1 H1 124.3 . . ?
C1 C2 H2 127.1 . . ?
C3 C2 C1 105.9(5) . . ?
C3 C2 H2 127.1 . . ?
N2 C3 H3 126.2 . . ?
C2 C3 N2 107.6(5) . . ?
C2 C3 H3 126.2 . . ?
N3 C4 N2 110.8(4) . . ?
N3 C4 C5 122.3(5) . . ?
C5 C4 N2 126.9(5) . . ?
C4 C5 H5 121.6 . . ?
C6 C5 C4 116.9(5) . . ?
C6 C5 H5 121.6 . . ?
C5 C6 C7 121.0(6) . . ?
C5 C6 C8 121.7(5) . . ?
C8 C6 C7 117.3(6) . . ?
O1 C7 C6 122.0(8) . . ?
O1 C7 H7 119.0 . . ?
C6 C7 H7 119.0 . . ?
C6 C8 H8 121.5 . . ?
C9 C8 C6 117.0(6) . . ?
C9 C8 H8 121.5 . . ?
N3 C9 N4 110.5(4) . . ?
N3 C9 C8 122.5(5) . . ?
C8 C9 N4 127.0(5) . . ?
N4 C10 H10 126.1 . . ?
C11 C10 N4 107.8(5) . . ?
C11 C10 H10 126.1 . . ?
C10 C11 H11 127.0 . . ?
C10 C11 C12 105.9(5) . . ?
C12 C11 H11 127.0 . . ?
N5 C12 C11 110.7(5) . . ?
N5 C12 H12 124.6 . . ?
C11 C12 H12 124.6 . . ?
N6 C13 H13 124.5 . . ?
N6 C13 C14 111.1(4) . . ?
C14 C13 H13 124.5 . . ?
C13 C14 H14 126.6 . . ?
C15 C14 C13 106.8(4) . . ?
C15 C14 H14 126.6 . . ?
N7 C15 C14 106.6(4) . . ?
N7 C15 H15 126.7 . . ?
C14 C15 H15 126.7 . . ?
N8 C16 N7 110.3(4) . . ?
N8 C16 C17 123.1(4) . . ?
C17 C16 N7 126.6(4) . . ?
C16 C17 H17 121.9 . . ?
C16 C17 C18 116.1(4) . . ?
C18 C17 H17 121.9 . . ?
C17 C18 C19 120.4(4) . . ?
C20 C18 C17 122.0(4) . . ?
C20 C18 C19 117.6(4) . . ?
O2 C19 C18 124.3(5) . . ?
O2 C19 H19 117.8 . . ?
C18 C19 H19 117.8 . . ?
C18 C20 H20 121.5 . . ?
C21 C20 C18 116.9(4) . . ?
C21 C20 H20 121.5 . . ?
N8 C21 N9 110.6(4) . . ?
N8 C21 C20 122.8(4) . . ?
C20 C21 N9 126.6(4) . . ?
N9 C22 H22 126.7 . . ?
N9 C22 C23 106.5(5) . . ?
C23 C22 H22 126.7 . . ?
C22 C23 H23 126.9 . . ?
C22 C23 C24 106.3(5) . . ?
C24 C23 H23 126.9 . . ?
N10 C24 C23 110.9(5) . . ?
N10 C24 H24 124.6 . . ?
C23 C24 H24 124.6 . . ?
F1 B1 F3 123.0(12) . . ?
F1 B1 F4 96.2(9) . . ?
F2 B1 F1 106.2(10) . . ?
F2 B1 F3 107.1(7) . . ?
F2 B1 F4 115.9(10) . . ?
F4 B1 F3 108.7(8) . . ?
F5 B2 F6 110.7(9) . . ?
F5 B2 F7 109.2(8) . . ?
F5 B2 F8 115.1(10) . . ?
F6 B2 F7 107.8(8) . . ?
F8 B2 F6 111.9(8) . . ?
F8 B2 F7 101.6(9) . . ?
H3A O3 H3B 104.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 N2 C3 -178.8(3) . . . . ?
Fe1 N1 N2 C4 -1.4(5) . . . . ?
Fe1 N1 C1 C2 178.3(4) . . . . ?
Fe1 N3 C4 N2 -2.1(5) . . . . ?
Fe1 N3 C4 C5 176.6(4) . . . . ?
Fe1 N3 C9 N4 2.2(6) . . . . ?
Fe1 N3 C9 C8 -176.8(5) . . . . ?
Fe1 N5 C12 C11 176.0(5) . . . . ?
Fe1 N6 N7 C15 178.9(3) . . . . ?
Fe1 N6 N7 C16 -1.5(5) . . . . ?
Fe1 N6 C13 C14 -178.8(4) . . . . ?
Fe1 N8 C16 N7 -0.3(5) . . . . ?
Fe1 N8 C16 C17 178.8(4) . . . . ?
Fe1 N8 C21 N9 2.8(5) . . . . ?
Fe1 N8 C21 C20 -177.8(4) . . . . ?
Fe1 N10 C24 C23 171.4(5) . . . . ?
N1 Fe1 N3 C4 1.1(4) . . . . ?
N1 Fe1 N3 C9 178.3(4) . . . . ?
N1 Fe1 N8 C16 90.0(4) . . . . ?
N1 Fe1 N8 C21 -90.7(4) . . . . ?
N1 N2 C3 C2 0.0(6) . . . . ?
N1 N2 C4 N3 2.2(6) . . . . ?
N1 N2 C4 C5 -176.4(5) . . . . ?
N1 C1 C2 C3 -0.8(6) . . . . ?
N2 N1 C1 C2 0.7(6) . . . . ?
N2 C4 C5 C6 179.3(5) . . . . ?
N3 C4 C5 C6 0.8(8) . . . . ?
N4 N5 C12 C11 -1.1(7) . . . . ?
N4 C10 C11 C12 0.2(9) . . . . ?
N5 Fe1 N3 C4 -179.2(4) . . . . ?
N5 Fe1 N3 C9 -2.0(4) . . . . ?
N5 Fe1 N8 C16 -90.2(4) . . . . ?
N5 Fe1 N8 C21 89.1(4) . . . . ?
N5 N4 C9 N3 -0.9(7) . . . . ?
N5 N4 C9 C8 178.0(6) . . . . ?
N5 N4 C10 C11 -0.9(8) . . . . ?
N6 Fe1 N3 C4 91.2(4) . . . . ?
N6 Fe1 N3 C9 -91.6(4) . . . . ?
N6 Fe1 N8 C16 -0.4(3) . . . . ?
N6 Fe1 N8 C21 178.9(4) . . . . ?
N6 N7 C15 C14 0.7(5) . . . . ?
N6 N7 C16 N8 1.2(5) . . . . ?
N6 N7 C16 C17 -177.9(4) . . . . ?
N6 C13 C14 C15 -0.4(6) . . . . ?
N7 N6 C13 C14 0.8(5) . . . . ?
N7 C16 C17 C18 179.3(4) . . . . ?
N8 C16 C17 C18 0.2(7) . . . . ?
N9 N10 C24 C23 -1.1(7) . . . . ?
N9 C22 C23 C24 -0.8(8) . . . . ?
N10 Fe1 N3 C4 -87.7(4) . . . . ?
N10 Fe1 N3 C9 89.4(4) . . . . ?
N10 Fe1 N8 C16 178.6(4) . . . . ?
N10 Fe1 N8 C21 -2.1(3) . . . . ?
N10 N9 C21 N8 -1.9(6) . . . . ?
N10 N9 C21 C20 178.7(5) . . . . ?
N10 N9 C22 C23 0.1(7) . . . . ?
C1 N1 N2 C3 -0.4(5) . . . . ?
C1 N1 N2 C4 177.0(4) . . . . ?
C1 C2 C3 N2 0.5(6) . . . . ?
C3 N2 C4 N3 178.9(5) . . . . ?
C3 N2 C4 C5 0.2(9) . . . . ?
C4 N2 C3 C2 -176.8(5) . . . . ?
C4 N3 C9 N4 179.3(4) . . . . ?
C4 N3 C9 C8 0.4(9) . . . . ?
C4 C5 C6 C7 179.4(7) . . . . ?
C4 C5 C6 C8 -0.8(10) . . . . ?
C5 C6 C7 O1 14.4(13) . . . . ?
C5 C6 C8 C9 0.6(11) . . . . ?
C6 C8 C9 N3 -0.4(10) . . . . ?
C6 C8 C9 N4 -179.2(6) . . . . ?
C7 C6 C8 C9 -179.6(7) . . . . ?
C8 C6 C7 O1 -165.4(8) . . . . ?
C9 N3 C4 N2 -179.3(4) . . . . ?
C9 N3 C4 C5 -0.6(8) . . . . ?
C9 N4 N5 Fe1 -0.6(6) . . . . ?
C9 N4 N5 C12 177.4(5) . . . . ?
C9 N4 C10 C11 -176.3(7) . . . . ?
C10 N4 N5 Fe1 -176.9(5) . . . . ?
C10 N4 N5 C12 1.2(7) . . . . ?
C10 N4 C9 N3 174.3(7) . . . . ?
C10 N4 C9 C8 -6.8(12) . . . . ?
C10 C11 C12 N5 0.6(8) . . . . ?
C13 N6 N7 C15 -0.9(5) . . . . ?
C13 N6 N7 C16 178.7(4) . . . . ?
C13 C14 C15 N7 -0.2(6) . . . . ?
C15 N7 C16 N8 -179.3(5) . . . . ?
C15 N7 C16 C17 1.6(8) . . . . ?
C16 N7 C15 C14 -178.9(5) . . . . ?
C16 N8 C21 N9 -177.9(4) . . . . ?
C16 N8 C21 C20 1.5(7) . . . . ?
C16 C17 C18 C19 179.5(5) . . . . ?
C16 C17 C18 C20 -1.0(7) . . . . ?
C17 C18 C19 O2 -5.4(9) . . . . ?
C17 C18 C20 C21 1.9(7) . . . . ?
C18 C20 C21 N8 -2.2(7) . . . . ?
C18 C20 C21 N9 177.2(5) . . . . ?
C19 C18 C20 C21 -178.6(5) . . . . ?
C20 C18 C19 O2 175.0(6) . . . . ?
C21 N8 C16 N7 -179.7(4) . . . . ?
C21 N8 C16 C17 -0.5(7) . . . . ?
C21 N9 N10 Fe1 0.4(5) . . . . ?
C21 N9 N10 C24 175.4(5) . . . . ?
C21 N9 C22 C23 -173.6(5) . . . . ?
C22 N9 N10 Fe1 -174.5(4) . . . . ?
C22 N9 N10 C24 0.6(6) . . . . ?
C22 N9 C21 N8 171.6(5) . . . . ?
C22 N9 C21 C20 -7.8(9) . . . . ?
C22 C23 C24 N10 1.3(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT260_bpp-bf4-300         
;
PROBLEM: Large Average Ueq of Residue Including        O3      0.432 Check 
RESPONSE: It could be due to disorder.
;
_vrf_PLAT420_bpp-bf4-300         
;
PROBLEM: D-H Bond Without Acceptor  O3       --H3B      .     Please Check 
RESPONSE: It is not possible to find the hydrogen bonding acceptor from experimental data.
;
####################################################################### 
# 
# 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_ClO4-300
_database_code_depnum_ccdc_archive 'CCDC 2116762'
loop_
_audit_author_name
_audit_author_address
'Qianqian Yang'
;CIAC
China
;
_audit_update_record             
;
2021-10-20 deposited with the CCDC.	2021-12-14 downloaded from the CCDC.
;
_audit_creation_date             2021-10-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ClO4-300
_chemical_formula_moiety         'C24 H18 Fe N10 O2, 2(Cl O4)'
_chemical_formula_sum            'C24 H18 Cl2 Fe N10 O10'
_chemical_formula_weight         733.23
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.5579(10)
_cell_length_b                   9.0000(5)
_cell_length_c                   17.3767(10)
_cell_angle_alpha                90
_cell_angle_beta                 93.272(2)
_cell_angle_gamma                90
_cell_volume                     2897.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5475
_cell_measurement_temperature    300.0
_cell_measurement_theta_max      24.698
_cell_measurement_theta_min      2.199
_shelx_estimated_absorpt_T_max   0.892
_shelx_estimated_absorpt_T_min   0.872
_exptl_absorpt_coefficient_mu    0.781
_exptl_absorpt_correction_T_max  0.889
_exptl_absorpt_correction_T_min  0.869
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0763 before and 0.0636 after correction.
The Ratio of minimum to maximum transmission is 0.9133.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0763
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            36216
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.067
_diffrn_reflns_theta_max         25.067
_diffrn_reflns_theta_min         2.198
_diffrn_ambient_temperature      300.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3663
_reflns_number_total             5111
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.617
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       0.0043(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         5111
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0849
_refine_ls_R_factor_gt           0.0507
_refine_ls_restrained_S_all      1.137
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0567P)²+4.0928P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1209
_refine_ls_wR_factor_ref         0.1514
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C12(H12), C16(H16), C18(H18), C20(H20), C24(H24), C3(H3), C13(H13),
 C7(H7), C15(H15), C2(H2), C17(H17), C9(H9), C19(H19), C5(H5), C21(H21),
 C11(H11), C23(H23)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.24819(3) 0.43417(6) 0.38118(3) 0.0379(2) Uani 1 1 d . . . . .
Cl1 Cl 0.05242(7) 0.90991(16) 0.37370(8) 0.0701(4) Uani 1 1 d . . . . .
Cl2 Cl 0.44362(7) 0.40024(15) 0.14359(9) 0.0719(4) Uani 1 1 d . . . . .
N1 N 0.23489(17) 0.3393(4) 0.4810(2) 0.0439(8) Uani 1 1 d . . . . .
N4 N 0.34951(16) 0.4235(3) 0.37935(18) 0.0373(7) Uani 1 1 d . . . . .
N6 N 0.14690(17) 0.4356(3) 0.38094(18) 0.0359(7) Uani 1 1 d . . . . .
N8 N 0.15300(18) 0.5470(4) 0.26543(19) 0.0431(8) Uani 1 1 d . . . . .
N10 N 0.22603(17) 0.5325(4) 0.28166(19) 0.0413(8) Uani 1 1 d . . . . .
N5 N 0.27486(17) 0.6281(4) 0.42853(19) 0.0421(8) Uani 1 1 d . . . . .
N3 N 0.16327(18) 0.3113(4) 0.4923(2) 0.0443(8) Uani 1 1 d . . . . .
N7 N 0.34854(17) 0.6532(4) 0.43022(19) 0.0428(8) Uani 1 1 d . . . . .
N2 N 0.25703(17) 0.2387(4) 0.3331(2) 0.0438(8) Uani 1 1 d . . . . .
N9 N 0.32798(17) 0.1976(4) 0.3261(2) 0.0448(8) Uani 1 1 d . . . . .
O1 O -0.11521(18) 0.3995(4) 0.4292(2) 0.0744(11) Uani 1 1 d . . . . .
O4 O 0.0436(2) 1.0631(4) 0.3580(3) 0.0943(14) Uani 1 1 d . . . . .
C1 C 0.3912(2) 0.5371(4) 0.4050(2) 0.0419(9) Uani 1 1 d . . . . .
C4 C 0.1080(2) 0.4949(4) 0.3213(2) 0.0411(9) Uani 1 1 d . . . . .
C6 C 0.1129(2) 0.3700(4) 0.4380(2) 0.0385(9) Uani 1 1 d . . . . .
O6 O 0.61695(19) 0.4705(5) 0.4073(3) 0.0842(12) Uani 1 1 d . . . . .
C8 C 0.2474(3) 0.7499(5) 0.4571(3) 0.0506(11) Uani 1 1 d . . . . .
H8 H 0.198384 0.765681 0.462511 0.061 Uiso 1 1 calc R U . . .
C10 C 0.3803(2) 0.3013(4) 0.3514(2) 0.0422(9) Uani 1 1 d . . . . .
O8 O 0.1015(2) 0.8514(5) 0.3216(3) 0.0953(14) Uani 1 1 d . . . . .
C12 C 0.2708(3) 0.2831(5) 0.5425(3) 0.0534(11) Uani 1 1 d . . . . .
H12 H 0.320740 0.285564 0.550752 0.064 Uiso 1 1 calc R U . . .
C14 C -0.0001(2) 0.4345(5) 0.3795(3) 0.0452(10) Uani 1 1 d . . . . .
C16 C 0.0389(2) 0.3668(5) 0.4399(2) 0.0440(10) Uani 1 1 d . . . . .
H16 H 0.016146 0.321322 0.480045 0.053 Uiso 1 1 calc R U . . .
C18 C 0.4655(2) 0.5323(5) 0.4056(3) 0.0478(10) Uani 1 1 d . . . . .
H18 H 0.493928 0.610645 0.424694 0.057 Uiso 1 1 calc R U . . .
C20 C 0.0338(2) 0.4996(5) 0.3183(3) 0.0481(10) Uani 1 1 d . . . . .
H20 H 0.007406 0.544064 0.277437 0.058 Uiso 1 1 calc R U . . .
O10 O 0.3990(2) 0.2908(5) 0.1731(2) 0.1034(15) Uani 1 1 d . . . . .
C22 C 0.4956(2) 0.4050(5) 0.3764(3) 0.0472(10) Uani 1 1 d . . . . .
C24 C 0.4535(2) 0.2868(5) 0.3483(3) 0.0481(10) Uani 1 1 d . . . . .
H24 H 0.474177 0.201906 0.328337 0.058 Uiso 1 1 calc R U . . .
C3 C 0.2189(3) 0.1240(5) 0.3056(3) 0.0541(11) Uani 1 1 d . . . . .
H3 H 0.168781 0.118950 0.303098 0.065 Uiso 1 1 calc R U . . .
C13 C -0.0806(2) 0.4409(6) 0.3784(3) 0.0585(13) Uani 1 1 d . . . . .
H13 H -0.105139 0.480053 0.334833 0.070 Uiso 1 1 calc R U . . .
C7 C 0.2241(3) 0.2203(6) 0.5926(3) 0.0624(13) Uani 1 1 d . . . . .
H7 H 0.236710 0.174865 0.639544 0.075 Uiso 1 1 calc R U . . .
C15 C 0.1393(3) 0.6161(5) 0.1970(3) 0.0529(11) Uani 1 1 d . . . . .
H15 H 0.094121 0.637503 0.173831 0.063 Uiso 1 1 calc R U . . .
O5 O 0.5152(2) 0.3845(6) 0.1741(3) 0.1118(16) Uani 1 1 d . . . . .
C2 C 0.3648(3) 0.7892(5) 0.4603(3) 0.0535(11) Uani 1 1 d . . . . .
H2 H 0.410507 0.830938 0.467190 0.064 Uiso 1 1 calc R U . . .
C17 C 0.3018(3) 0.8525(5) 0.4782(3) 0.0594(12) Uani 1 1 d . . . . .
H17 H 0.295746 0.945607 0.500117 0.071 Uiso 1 1 calc R U . . .
C9 C 0.3320(3) 0.0616(5) 0.2941(3) 0.0588(12) Uani 1 1 d . . . . .
H9 H 0.374019 0.011184 0.283222 0.071 Uiso 1 1 calc R U . . .
C19 C 0.2567(3) 0.5940(5) 0.2224(3) 0.0509(11) Uani 1 1 d . . . . .
H19 H 0.306230 0.600284 0.217266 0.061 Uiso 1 1 calc R U . . .
C5 C 0.2041(3) 0.6483(5) 0.1688(3) 0.0572(12) Uani 1 1 d . . . . .
H5 H 0.212028 0.696831 0.122758 0.069 Uiso 1 1 calc R U . . .
C21 C 0.1561(3) 0.2379(5) 0.5601(3) 0.0563(12) Uani 1 1 d . . . . .
H21 H 0.113287 0.206221 0.580197 0.068 Uiso 1 1 calc R U . . .
C11 C 0.2638(3) 0.0123(5) 0.2808(3) 0.0661(14) Uani 1 1 d . . . . .
H11 H 0.249644 -0.078507 0.259379 0.079 Uiso 1 1 calc R U . . .
O3 O 0.4452(3) 0.3762(8) 0.0626(3) 0.142(2) Uani 1 1 d . . . . .
C23 C 0.5757(2) 0.3919(6) 0.3736(3) 0.0627(13) Uani 1 1 d . . . . .
H23 H 0.593900 0.317015 0.343438 0.075 Uiso 1 1 calc R U . . .
O7 O -0.0173(3) 0.8434(6) 0.3545(4) 0.147(2) Uani 1 1 d . . . . .
O2 O 0.4186(3) 0.5375(6) 0.1629(7) 0.234(5) Uani 1 1 d . . . . .
O9 O 0.0745(4) 0.8777(12) 0.4471(3) 0.243(5) 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 N1 1.962(4) . ?
Fe1 N4 1.885(3) . ?
Fe1 N6 1.880(3) . ?
Fe1 N10 1.965(3) . ?
Fe1 N5 1.981(3) . ?
Fe1 N2 1.958(3) . ?
Cl1 O4 1.413(4) . ?
Cl1 O8 1.421(4) . ?
Cl1 O7 1.446(5) . ?
Cl1 O9 1.348(6) . ?
Cl2 O10 1.402(4) . ?
Cl2 O5 1.409(4) . ?
Cl2 O3 1.426(6) . ?
Cl2 O2 1.369(5) . ?
N1 N3 1.378(4) . ?
N1 C12 1.326(5) . ?
N4 C1 1.343(5) . ?
N4 C10 1.343(5) . ?
N6 C4 1.340(5) . ?
N6 C6 1.342(5) . ?
N8 N10 1.375(4) . ?
N8 C4 1.397(5) . ?
N8 C15 1.353(5) . ?
N10 C19 1.326(5) . ?
N5 N7 1.385(4) . ?
N5 C8 1.318(5) . ?
N3 C6 1.394(5) . ?
N3 C21 1.364(5) . ?
N7 C1 1.396(5) . ?
N7 C2 1.358(5) . ?
N2 N9 1.380(4) . ?
N2 C3 1.326(5) . ?
N9 C10 1.400(5) . ?
N9 C9 1.349(5) . ?
O1 C13 1.182(6) . ?
C1 C18 1.379(6) . ?
C4 C20 1.376(6) . ?
C6 C16 1.377(5) . ?
O6 C23 1.174(6) . ?
C8 H8 0.9300 . ?
C8 C17 1.401(6) . ?
C10 C24 1.369(5) . ?
C12 H12 0.9300 . ?
C12 C7 1.385(6) . ?
C14 C16 1.383(6) . ?
C14 C20 1.393(6) . ?
C14 C13 1.495(6) . ?
C16 H16 0.9300 . ?
C18 H18 0.9300 . ?
C18 C22 1.384(6) . ?
C20 H20 0.9300 . ?
C22 C24 1.392(6) . ?
C22 C23 1.494(6) . ?
C24 H24 0.9300 . ?
C3 H3 0.9300 . ?
C3 C11 1.390(7) . ?
C13 H13 0.9300 . ?
C7 H7 0.9300 . ?
C7 C21 1.362(7) . ?
C15 H15 0.9300 . ?
C15 C5 1.356(6) . ?
C2 H2 0.9300 . ?
C2 C17 1.353(6) . ?
C17 H17 0.9300 . ?
C9 H9 0.9300 . ?
C9 C11 1.349(6) . ?
C19 H19 0.9300 . ?
C19 C5 1.399(6) . ?
C5 H5 0.9300 . ?
C21 H21 0.9300 . ?
C11 H11 0.9300 . ?
C23 H23 0.9300 . ?

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
N1 Fe1 N10 160.67(13) . . ?
N1 Fe1 N5 93.28(14) . . ?
N4 Fe1 N1 99.72(14) . . ?
N4 Fe1 N10 99.61(14) . . ?
N4 Fe1 N5 79.99(13) . . ?
N4 Fe1 N2 80.74(13) . . ?
N6 Fe1 N1 80.13(13) . . ?
N6 Fe1 N4 177.25(14) . . ?
N6 Fe1 N10 80.56(13) . . ?
N6 Fe1 N5 102.76(13) . . ?
N6 Fe1 N2 96.51(13) . . ?
N10 Fe1 N5 90.20(14) . . ?
N2 Fe1 N1 90.23(14) . . ?
N2 Fe1 N10 92.73(14) . . ?
N2 Fe1 N5 160.72(14) . . ?
O4 Cl1 O8 108.1(3) . . ?
O4 Cl1 O7 105.5(3) . . ?
O8 Cl1 O7 107.3(3) . . ?
O9 Cl1 O4 114.7(5) . . ?
O9 Cl1 O8 110.6(4) . . ?
O9 Cl1 O7 110.4(5) . . ?
O10 Cl2 O5 110.8(3) . . ?
O10 Cl2 O3 107.4(3) . . ?
O5 Cl2 O3 106.5(3) . . ?
O2 Cl2 O10 109.2(4) . . ?
O2 Cl2 O5 108.9(4) . . ?
O2 Cl2 O3 113.9(6) . . ?
N3 N1 Fe1 112.1(2) . . ?
C12 N1 Fe1 142.7(3) . . ?
C12 N1 N3 105.1(3) . . ?
C1 N4 Fe1 120.8(3) . . ?
C10 N4 Fe1 119.6(3) . . ?
C10 N4 C1 119.6(3) . . ?
C4 N6 Fe1 119.9(3) . . ?
C4 N6 C6 119.4(3) . . ?
C6 N6 Fe1 120.5(3) . . ?
N10 N8 C4 116.6(3) . . ?
C15 N8 N10 110.9(3) . . ?
C15 N8 C4 132.5(4) . . ?
N8 N10 Fe1 112.2(2) . . ?
C19 N10 Fe1 142.5(3) . . ?
C19 N10 N8 105.3(3) . . ?
N7 N5 Fe1 112.0(2) . . ?
C8 N5 Fe1 142.8(3) . . ?
C8 N5 N7 105.1(3) . . ?
N1 N3 C6 116.7(3) . . ?
C21 N3 N1 110.8(3) . . ?
C21 N3 C6 132.4(4) . . ?
N5 N7 C1 116.7(3) . . ?
C2 N7 N5 110.6(3) . . ?
C2 N7 C1 132.7(4) . . ?
N9 N2 Fe1 112.5(2) . . ?
C3 N2 Fe1 142.9(3) . . ?
C3 N2 N9 104.6(3) . . ?
N2 N9 C10 116.2(3) . . ?
C9 N9 N2 110.9(3) . . ?
C9 N9 C10 132.9(4) . . ?
N4 C1 N7 110.4(3) . . ?
N4 C1 C18 122.4(4) . . ?
C18 C1 N7 127.3(4) . . ?
N6 C4 N8 110.7(3) . . ?
N6 C4 C20 122.3(4) . . ?
C20 C4 N8 126.9(4) . . ?
N6 C6 N3 110.0(3) . . ?
N6 C6 C16 122.6(4) . . ?
C16 C6 N3 127.4(4) . . ?
N5 C8 H8 124.5 . . ?
N5 C8 C17 111.0(4) . . ?
C17 C8 H8 124.5 . . ?
N4 C10 N9 110.9(3) . . ?
N4 C10 C24 122.5(4) . . ?
C24 C10 N9 126.6(4) . . ?
N1 C12 H12 124.5 . . ?
N1 C12 C7 111.0(4) . . ?
C7 C12 H12 124.5 . . ?
C16 C14 C20 121.7(4) . . ?
C16 C14 C13 120.4(4) . . ?
C20 C14 C13 117.9(4) . . ?
C6 C16 C14 116.8(4) . . ?
C6 C16 H16 121.6 . . ?
C14 C16 H16 121.6 . . ?
C1 C18 H18 121.7 . . ?
C1 C18 C22 116.6(4) . . ?
C22 C18 H18 121.7 . . ?
C4 C20 C14 116.9(4) . . ?
C4 C20 H20 121.5 . . ?
C14 C20 H20 121.5 . . ?
C18 C22 C24 122.1(4) . . ?
C18 C22 C23 120.0(4) . . ?
C24 C22 C23 117.9(4) . . ?
C10 C24 C22 116.8(4) . . ?
C10 C24 H24 121.6 . . ?
C22 C24 H24 121.6 . . ?
N2 C3 H3 124.5 . . ?
N2 C3 C11 111.0(4) . . ?
C11 C3 H3 124.5 . . ?
O1 C13 C14 124.3(5) . . ?
O1 C13 H13 117.8 . . ?
C14 C13 H13 117.8 . . ?
C12 C7 H7 126.6 . . ?
C21 C7 C12 106.9(4) . . ?
C21 C7 H7 126.6 . . ?
N8 C15 H15 126.5 . . ?
N8 C15 C5 106.9(4) . . ?
C5 C15 H15 126.5 . . ?
N7 C2 H2 126.5 . . ?
C17 C2 N7 107.0(4) . . ?
C17 C2 H2 126.5 . . ?
C8 C17 H17 126.8 . . ?
C2 C17 C8 106.3(4) . . ?
C2 C17 H17 126.8 . . ?
N9 C9 H9 126.4 . . ?
N9 C9 C11 107.2(4) . . ?
C11 C9 H9 126.4 . . ?
N10 C19 H19 124.8 . . ?
N10 C19 C5 110.4(4) . . ?
C5 C19 H19 124.8 . . ?
C15 C5 C19 106.5(4) . . ?
C15 C5 H5 126.8 . . ?
C19 C5 H5 126.8 . . ?
N3 C21 H21 126.9 . . ?
C7 C21 N3 106.3(4) . . ?
C7 C21 H21 126.9 . . ?
C3 C11 H11 126.8 . . ?
C9 C11 C3 106.4(4) . . ?
C9 C11 H11 126.8 . . ?
O6 C23 C22 124.0(5) . . ?
O6 C23 H23 118.0 . . ?
C22 C23 H23 118.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 N3 C6 -8.0(4) . . . . ?
Fe1 N1 N3 C21 176.6(3) . . . . ?
Fe1 N1 C12 C7 -175.3(4) . . . . ?
Fe1 N4 C1 N7 -0.4(5) . . . . ?
Fe1 N4 C1 C18 179.0(3) . . . . ?
Fe1 N4 C10 N9 0.7(5) . . . . ?
Fe1 N4 C10 C24 179.8(3) . . . . ?
Fe1 N6 C4 N8 0.8(4) . . . . ?
Fe1 N6 C4 C20 -179.6(3) . . . . ?
Fe1 N6 C6 N3 1.5(4) . . . . ?
Fe1 N6 C6 C16 -179.3(3) . . . . ?
Fe1 N10 C19 C5 -178.6(4) . . . . ?
Fe1 N5 N7 C1 -4.9(4) . . . . ?
Fe1 N5 N7 C2 177.7(3) . . . . ?
Fe1 N5 C8 C17 -176.5(4) . . . . ?
Fe1 N2 N9 C10 -2.0(4) . . . . ?
Fe1 N2 N9 C9 178.9(3) . . . . ?
Fe1 N2 C3 C11 -177.7(4) . . . . ?
N1 Fe1 N4 C1 -93.4(3) . . . . ?
N1 Fe1 N4 C10 87.2(3) . . . . ?
N1 Fe1 N6 C4 179.2(3) . . . . ?
N1 Fe1 N6 C6 -4.7(3) . . . . ?
N1 N3 C6 N6 4.4(5) . . . . ?
N1 N3 C6 C16 -174.7(4) . . . . ?
N1 N3 C21 C7 0.5(5) . . . . ?
N1 C12 C7 C21 0.4(6) . . . . ?
N4 C1 C18 C22 1.6(6) . . . . ?
N4 C10 C24 C22 0.6(6) . . . . ?
N6 C4 C20 C14 -2.3(6) . . . . ?
N6 C6 C16 C14 0.3(6) . . . . ?
N8 N10 C19 C5 0.3(5) . . . . ?
N8 C4 C20 C14 177.2(4) . . . . ?
N8 C15 C5 C19 0.7(5) . . . . ?
N10 Fe1 N4 C1 86.7(3) . . . . ?
N10 Fe1 N4 C10 -92.7(3) . . . . ?
N10 Fe1 N6 C4 0.0(3) . . . . ?
N10 Fe1 N6 C6 176.1(3) . . . . ?
N10 N8 C4 N6 -1.6(5) . . . . ?
N10 N8 C4 C20 178.9(4) . . . . ?
N10 N8 C15 C5 -0.6(5) . . . . ?
N10 C19 C5 C15 -0.6(5) . . . . ?
N5 Fe1 N4 C1 -1.7(3) . . . . ?
N5 Fe1 N4 C10 178.8(3) . . . . ?
N5 Fe1 N6 C4 88.0(3) . . . . ?
N5 Fe1 N6 C6 -95.8(3) . . . . ?
N5 N7 C1 N4 3.5(5) . . . . ?
N5 N7 C1 C18 -175.9(4) . . . . ?
N5 N7 C2 C17 0.1(5) . . . . ?
N5 C8 C17 C2 0.9(6) . . . . ?
N3 N1 C12 C7 -0.1(5) . . . . ?
N3 C6 C16 C14 179.3(4) . . . . ?
N7 N5 C8 C17 -0.8(5) . . . . ?
N7 C1 C18 C22 -179.1(4) . . . . ?
N7 C2 C17 C8 -0.5(5) . . . . ?
N2 Fe1 N4 C1 178.0(3) . . . . ?
N2 Fe1 N4 C10 -1.5(3) . . . . ?
N2 Fe1 N6 C4 -91.7(3) . . . . ?
N2 Fe1 N6 C6 84.4(3) . . . . ?
N2 N9 C10 N4 0.9(5) . . . . ?
N2 N9 C10 C24 -178.1(4) . . . . ?
N2 N9 C9 C11 -0.7(6) . . . . ?
N2 C3 C11 C9 0.1(6) . . . . ?
N9 N2 C3 C11 -0.5(5) . . . . ?
N9 C10 C24 C22 179.5(4) . . . . ?
N9 C9 C11 C3 0.4(6) . . . . ?
C1 N4 C10 N9 -178.7(3) . . . . ?
C1 N4 C10 C24 0.4(6) . . . . ?
C1 N7 C2 C17 -176.8(4) . . . . ?
C1 C18 C22 C24 -0.5(7) . . . . ?
C1 C18 C22 C23 179.0(4) . . . . ?
C4 N6 C6 N3 177.7(3) . . . . ?
C4 N6 C6 C16 -3.2(6) . . . . ?
C4 N8 N10 Fe1 1.6(4) . . . . ?
C4 N8 N10 C19 -177.7(3) . . . . ?
C4 N8 C15 C5 176.8(4) . . . . ?
C6 N6 C4 N8 -175.3(3) . . . . ?
C6 N6 C4 C20 4.2(6) . . . . ?
C6 N3 C21 C7 -173.9(4) . . . . ?
C8 N5 N7 C1 177.9(4) . . . . ?
C8 N5 N7 C2 0.4(4) . . . . ?
C10 N4 C1 N7 179.0(3) . . . . ?
C10 N4 C1 C18 -1.5(6) . . . . ?
C10 N9 C9 C11 -179.6(5) . . . . ?
C12 N1 N3 C6 175.2(3) . . . . ?
C12 N1 N3 C21 -0.2(5) . . . . ?
C12 C7 C21 N3 -0.6(6) . . . . ?
C16 C14 C20 C4 -0.7(6) . . . . ?
C16 C14 C13 O1 5.1(7) . . . . ?
C18 C22 C24 C10 -0.5(7) . . . . ?
C18 C22 C23 O6 14.5(8) . . . . ?
C20 C14 C16 C6 1.6(6) . . . . ?
C20 C14 C13 O1 -174.4(5) . . . . ?
C24 C22 C23 O6 -166.0(5) . . . . ?
C3 N2 N9 C10 179.8(4) . . . . ?
C3 N2 N9 C9 0.7(5) . . . . ?
C13 C14 C16 C6 -177.8(4) . . . . ?
C13 C14 C20 C4 178.8(4) . . . . ?
C15 N8 N10 Fe1 179.5(3) . . . . ?
C15 N8 N10 C19 0.2(4) . . . . ?
C15 N8 C4 N6 -178.9(4) . . . . ?
C15 N8 C4 C20 1.6(7) . . . . ?
C2 N7 C1 N4 -179.7(4) . . . . ?
C2 N7 C1 C18 0.9(8) . . . . ?
C9 N9 C10 N4 179.7(4) . . . . ?
C9 N9 C10 C24 0.7(8) . . . . ?
C21 N3 C6 N6 178.6(4) . . . . ?
C21 N3 C6 C16 -0.5(7) . . . . ?
C23 C22 C24 C10 180.0(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_BF4-340
_database_code_depnum_ccdc_archive 'CCDC 2116766'
loop_
_audit_author_name
_audit_author_address
'Qianqian Yang'
;CIAC
China
;
_audit_update_record             
;
2021-10-20 deposited with the CCDC.	2021-12-14 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT260_fe-bf4-340          
;
PROBLEM: Large Average Ueq of Residue Including        O3      0.472 Check 
RESPONSE: It could be due to disorder.
;
_vrf_PLAT420_fe-bf4-340          
;
PROBLEM: D-H Bond Without Acceptor  O3       --H3A      .     Please Check 
RESPONSE: It is not possible to find the hydrogen bonding acceptor from experimental data.
;
# end Validation Reply Form

_audit_creation_date             2021-10-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        BF4-340
_chemical_formula_moiety         'C24 H18 Fe N10 O2, 2(B F4), H2 O'
_chemical_formula_sum            'C24 H20 B2 F8 Fe N10 O3'
_chemical_formula_weight         725.97
_chemical_melting_point          ?
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'
B B 0.0013 0.0007 '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'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   12.058(4)
_cell_length_b                   20.187(6)
_cell_length_c                   12.359(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.276(9)
_cell_angle_gamma                90
_cell_volume                     3007.6(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5362
_cell_measurement_temperature    340.0
_cell_measurement_theta_max      24.068
_cell_measurement_theta_min      2.386
_shelx_estimated_absorpt_T_max   0.916
_shelx_estimated_absorpt_T_min   0.900
_exptl_absorpt_coefficient_mu    0.598
_exptl_absorpt_correction_T_max  0.914
_exptl_absorpt_correction_T_min  0.898
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1476 before and 0.1014 after correction.
The Ratio of minimum to maximum transmission is 0.4671.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1345
_diffrn_reflns_av_unetI/netI     0.0783
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            38409
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.124
_diffrn_reflns_theta_max         25.124
_diffrn_reflns_theta_min         1.932
_diffrn_ambient_temperature      340.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3550
_reflns_number_total             5322
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.727
_refine_diff_density_min         -0.650
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         5322
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1188
_refine_ls_R_factor_gt           0.0761
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1203P)²+5.1390P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1983
_refine_ls_wR_factor_ref         0.2441
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Riding coordinates:
 O3(H3A,H3B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C8(H8), C1(H1), C3(H3), C13(H13), C10(H10), C14(H14), C7(H7),
 C15(H15), C2(H2), C17(H17), C12(H12), C24(H24), C11(H11), C20(H20), C22(H22),
 C23(H23), C19(H19)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.28330(6) 0.26870(3) 0.43982(6) 0.0471(3) Uani 1 1 d . . . . .
N2 N 0.0882(3) 0.19665(18) 0.4007(3) 0.0471(10) Uani 1 1 d . . . . .
N1 N 0.1290(4) 0.2602(2) 0.3888(3) 0.0485(10) Uani 1 1 d . . . . .
N4 N 0.4365(4) 0.1803(2) 0.5318(4) 0.0539(11) Uani 1 1 d . . . . .
N3 N 0.2599(3) 0.17895(19) 0.4706(3) 0.0434(9) Uani 1 1 d . . . . .
N6 N 0.3385(4) 0.2604(2) 0.2928(4) 0.0513(11) Uani 1 1 d . . . . .
N7 N 0.3658(4) 0.3209(2) 0.2479(4) 0.0560(11) Uani 1 1 d . . . . .
N5 N 0.4303(4) 0.2454(2) 0.4991(4) 0.0586(12) Uani 1 1 d . . . . .
N8 N 0.3102(4) 0.3587(2) 0.4101(4) 0.0520(11) Uani 1 1 d . . . . .
O1 O 0.1285(4) -0.0535(2) 0.5227(5) 0.0956(17) Uani 1 1 d . . . . .
C4 C 0.1613(4) 0.1504(2) 0.4480(4) 0.0430(11) Uani 1 1 d . . . . .
N10 N 0.2365(4) 0.3081(2) 0.5765(4) 0.0570(12) Uani 1 1 d . . . . .
C5 C 0.1397(4) 0.0848(2) 0.4709(4) 0.0497(12) Uani 1 1 d . . . . .
H5 H 0.071097 0.065652 0.454745 0.060 Uiso 1 1 calc R U . . .
N9 N 0.2491(5) 0.3758(2) 0.5782(4) 0.0707(15) Uani 1 1 d . . . . .
C25 C 0.3397(4) 0.1424(2) 0.5175(4) 0.0469(12) Uani 1 1 d . . . . .
F1 F 0.3402(5) 0.0556(2) 0.2620(5) 0.137(2) Uani 1 1 d . . . . .
C16 C 0.3526(5) 0.3764(3) 0.3153(5) 0.0565(14) Uani 1 1 d . . . . .
C6 C 0.2249(5) 0.0489(2) 0.5191(5) 0.0541(13) Uani 1 1 d . . . . .
C8 C 0.3267(4) 0.0777(2) 0.5449(4) 0.0525(13) Uani 1 1 d . . . . .
H8 H 0.383309 0.053902 0.579302 0.063 Uiso 1 1 calc R U . . .
C1 C 0.0444(5) 0.2946(3) 0.3442(4) 0.0577(14) Uani 1 1 d . . . . .
H1 H 0.046730 0.339369 0.326847 0.069 Uiso 1 1 calc R U . . .
C3 C -0.0184(4) 0.1925(3) 0.3627(5) 0.0558(14) Uani 1 1 d . . . . .
H3 H -0.062942 0.154900 0.361065 0.067 Uiso 1 1 calc R U . . .
C13 C 0.3628(5) 0.2162(3) 0.2175(5) 0.0598(14) Uani 1 1 d . . . . .
H13 H 0.353576 0.170712 0.224820 0.072 Uiso 1 1 calc R U . . .
C21 C 0.2924(6) 0.4047(3) 0.4849(5) 0.0626(15) Uani 1 1 d . . . . .
C10 C 0.5407(5) 0.1641(4) 0.5629(6) 0.0746(18) Uani 1 1 d . . . . .
H10 H 0.565090 0.123060 0.587844 0.089 Uiso 1 1 calc R U . . .
C14 C 0.4040(6) 0.2470(3) 0.1260(5) 0.0718(17) Uani 1 1 d . . . . .
H14 H 0.426106 0.226477 0.062627 0.086 Uiso 1 1 calc R U . . .
C7 C 0.2096(6) -0.0217(3) 0.5465(6) 0.0688(17) Uani 1 1 d . . . . .
H7 H 0.266521 -0.042960 0.584805 0.083 Uiso 1 1 calc R U . . .
C15 C 0.4055(5) 0.3125(4) 0.1472(5) 0.0699(17) Uani 1 1 d . . . . .
H15 H 0.429450 0.345803 0.101251 0.084 Uiso 1 1 calc R U . . .
C2 C -0.0470(5) 0.2537(3) 0.3277(5) 0.0635(16) Uani 1 1 d . . . . .
H2 H -0.115433 0.266156 0.298048 0.076 Uiso 1 1 calc R U . . .
C18 C 0.3600(7) 0.4873(3) 0.3694(6) 0.084(2) Uani 1 1 d . . . . .
F5 F 0.6289(10) 0.3942(4) 0.3962(6) 0.246(6) Uani 1 1 d . . . . .
C17 C 0.3790(6) 0.4408(3) 0.2911(5) 0.0712(18) Uani 1 1 d . . . . .
H17 H 0.408469 0.452340 0.224783 0.085 Uiso 1 1 calc R U . . .
C12 C 0.5322(5) 0.2691(3) 0.5123(6) 0.0739(19) Uani 1 1 d . . . . .
H12 H 0.553165 0.312505 0.498058 0.089 Uiso 1 1 calc R U . . .
C24 C 0.1914(5) 0.2933(3) 0.6709(5) 0.0660(16) Uani 1 1 d . . . . .
H24 H 0.173846 0.250648 0.693467 0.079 Uiso 1 1 calc R U . . .
F8 F 0.7040(8) 0.4530(3) 0.2836(6) 0.214(4) Uani 1 1 d . . . . .
F4 F 0.5002(6) 0.0275(5) 0.3363(8) 0.221(4) Uani 1 1 d . . . . .
C11 C 0.6035(6) 0.2197(4) 0.5507(7) 0.085(2) Uani 1 1 d . . . . .
H11 H 0.679241 0.223875 0.565174 0.102 Uiso 1 1 calc R U . . .
O2 O 0.4399(7) 0.5774(3) 0.2786(6) 0.154(3) Uani 1 1 d . . . . .
C20 C 0.3162(7) 0.4703(3) 0.4683(6) 0.087(2) Uani 1 1 d . . . . .
H20 H 0.303391 0.501972 0.521201 0.105 Uiso 1 1 calc R U . . .
C22 C 0.2108(8) 0.4015(4) 0.6714(6) 0.103(3) Uani 1 1 d . . . . .
H22 H 0.210098 0.446098 0.690473 0.123 Uiso 1 1 calc R U . . .
F2 F 0.3530(8) -0.0320(3) 0.3642(7) 0.190(3) Uani 1 1 d . . . . .
C23 C 0.1741(7) 0.3507(4) 0.7314(6) 0.090(2) Uani 1 1 d . . . . .
H23 H 0.143205 0.353348 0.799537 0.108 Uiso 1 1 calc R U . . .
F6 F 0.6293(9) 0.3604(4) 0.2357(7) 0.229(4) Uani 1 1 d . . . . .
F3 F 0.4206(10) -0.0379(4) 0.2134(7) 0.244(5) Uani 1 1 d . . . . .
C19 C 0.3836(10) 0.5590(4) 0.3516(7) 0.126(4) Uani 1 1 d . . . . .
H19 H 0.353959 0.590166 0.398223 0.151 Uiso 1 1 calc R U . . .
B2 B 0.6833(10) 0.3942(5) 0.3039(10) 0.097(3) Uani 1 1 d . . . . .
F7 F 0.7739(11) 0.3638(7) 0.2957(16) 0.382(10) Uani 1 1 d . . . . .
B1 B 0.4068(12) 0.0065(6) 0.2905(10) 0.111(4) Uani 1 1 d . . . . .
O3 O -0.015(2) 0.4416(12) 0.5111(17) 0.47(2) Uani 1 1 d . . . . .
H3A H -0.070909 0.445027 0.551229 0.712 Uiso 1 1 d R U . . .
H3B H -0.041459 0.444427 0.446969 0.712 Uiso 1 1 d R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 1.959(4) . ?
Fe1 N3 1.874(4) . ?
Fe1 N6 1.956(5) . ?
Fe1 N5 1.960(5) . ?
Fe1 N8 1.884(4) . ?
Fe1 N10 1.961(5) . ?
N2 N1 1.384(6) . ?
N2 C4 1.402(6) . ?
N2 C3 1.362(6) . ?
N1 C1 1.341(7) . ?
N4 N5 1.376(6) . ?
N4 C25 1.403(6) . ?
N4 C10 1.346(7) . ?
N3 C4 1.344(6) . ?
N3 C25 1.334(6) . ?
N6 N7 1.385(6) . ?
N6 C13 1.326(7) . ?
N7 C16 1.407(7) . ?
N7 C15 1.354(7) . ?
N5 C12 1.326(7) . ?
N8 C16 1.337(7) . ?
N8 C21 1.330(7) . ?
O1 C7 1.200(7) . ?
C4 C5 1.382(7) . ?
N10 N9 1.376(6) . ?
N10 C24 1.333(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.381(7) . ?
N9 C21 1.404(7) . ?
N9 C22 1.354(9) . ?
C25 C8 1.359(7) . ?
F1 B1 1.319(11) . ?
C16 C17 1.373(8) . ?
C6 C8 1.389(7) . ?
C6 C7 1.478(7) . ?
C8 H8 0.9300 . ?
C1 H1 0.9300 . ?
C1 C2 1.389(8) . ?
C3 H3 0.9300 . ?
C3 C2 1.350(8) . ?
C13 H13 0.9300 . ?
C13 C14 1.392(9) . ?
C21 C20 1.371(8) . ?
C10 H10 0.9300 . ?
C10 C11 1.365(9) . ?
C14 H14 0.9300 . ?
C14 C15 1.348(9) . ?
C7 H7 0.9300 . ?
C15 H15 0.9300 . ?
C2 H2 0.9300 . ?
C18 C17 1.371(10) . ?
C18 C20 1.387(10) . ?
C18 C19 1.491(9) . ?
F5 B2 1.328(12) . ?
C17 H17 0.9300 . ?
C12 H12 0.9300 . ?
C12 C11 1.392(10) . ?
C24 H24 0.9300 . ?
C24 C23 1.398(9) . ?
F8 B2 1.238(11) . ?
F4 B1 1.318(15) . ?
C11 H11 0.9300 . ?
O2 C19 1.200(11) . ?
C20 H20 0.9300 . ?
C22 H22 0.9300 . ?
C22 C23 1.346(10) . ?
F2 B1 1.371(14) . ?
C23 H23 0.9300 . ?
F6 B2 1.256(11) . ?
F3 B1 1.321(13) . ?
C19 H19 0.9300 . ?
B2 F7 1.260(14) . ?
O3 H3A 0.8501 . ?
O3 H3B 0.8500 . ?

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
N1 Fe1 N5 160.75(18) . . ?
N1 Fe1 N10 91.35(19) . . ?
N3 Fe1 N1 80.49(16) . . ?
N3 Fe1 N6 99.28(18) . . ?
N3 Fe1 N5 80.28(17) . . ?
N3 Fe1 N8 178.69(18) . . ?
N3 Fe1 N10 99.75(18) . . ?
N6 Fe1 N1 91.94(18) . . ?
N6 Fe1 N5 90.1(2) . . ?
N6 Fe1 N10 160.97(17) . . ?
N5 Fe1 N10 92.9(2) . . ?
N8 Fe1 N1 100.81(18) . . ?
N8 Fe1 N6 80.69(19) . . ?
N8 Fe1 N5 98.41(19) . . ?
N8 Fe1 N10 80.29(19) . . ?
N1 N2 C4 116.1(4) . . ?
C3 N2 N1 110.8(4) . . ?
C3 N2 C4 133.1(4) . . ?
N2 N1 Fe1 112.6(3) . . ?
C1 N1 Fe1 142.7(4) . . ?
C1 N1 N2 104.8(4) . . ?
N5 N4 C25 116.4(4) . . ?
C10 N4 N5 111.1(5) . . ?
C10 N4 C25 132.2(5) . . ?
C4 N3 Fe1 120.5(3) . . ?
C25 N3 Fe1 120.8(3) . . ?
C25 N3 C4 118.7(4) . . ?
N7 N6 Fe1 112.6(3) . . ?
C13 N6 Fe1 142.7(4) . . ?
C13 N6 N7 104.7(5) . . ?
N6 N7 C16 115.8(5) . . ?
C15 N7 N6 110.5(5) . . ?
C15 N7 C16 133.7(5) . . ?
N4 N5 Fe1 112.4(3) . . ?
C12 N5 Fe1 142.0(4) . . ?
C12 N5 N4 105.3(5) . . ?
C16 N8 Fe1 120.0(4) . . ?
C21 N8 Fe1 120.4(4) . . ?
C21 N8 C16 119.6(5) . . ?
N3 C4 N2 110.3(4) . . ?
N3 C4 C5 122.6(4) . . ?
C5 C4 N2 127.1(4) . . ?
N9 N10 Fe1 112.5(3) . . ?
C24 N10 Fe1 142.6(4) . . ?
C24 N10 N9 104.9(5) . . ?
C4 C5 H5 121.7 . . ?
C6 C5 C4 116.6(5) . . ?
C6 C5 H5 121.7 . . ?
N10 N9 C21 116.3(5) . . ?
C22 N9 N10 110.8(5) . . ?
C22 N9 C21 132.8(5) . . ?
N3 C25 N4 110.1(4) . . ?
N3 C25 C8 123.6(5) . . ?
C8 C25 N4 126.3(5) . . ?
N8 C16 N7 110.9(5) . . ?
N8 C16 C17 122.6(6) . . ?
C17 C16 N7 126.5(6) . . ?
C5 C6 C8 121.7(5) . . ?
C5 C6 C7 120.5(5) . . ?
C8 C6 C7 117.8(5) . . ?
C25 C8 C6 116.8(5) . . ?
C25 C8 H8 121.6 . . ?
C6 C8 H8 121.6 . . ?
N1 C1 H1 124.8 . . ?
N1 C1 C2 110.3(5) . . ?
C2 C1 H1 124.8 . . ?
N2 C3 H3 126.7 . . ?
C2 C3 N2 106.7(5) . . ?
C2 C3 H3 126.7 . . ?
N6 C13 H13 124.5 . . ?
N6 C13 C14 111.0(6) . . ?
C14 C13 H13 124.5 . . ?
N8 C21 N9 110.5(5) . . ?
N8 C21 C20 122.2(6) . . ?
C20 C21 N9 127.3(6) . . ?
N4 C10 H10 126.7 . . ?
N4 C10 C11 106.6(6) . . ?
C11 C10 H10 126.7 . . ?
C13 C14 H14 126.8 . . ?
C15 C14 C13 106.4(6) . . ?
C15 C14 H14 126.8 . . ?
O1 C7 C6 124.4(6) . . ?
O1 C7 H7 117.8 . . ?
C6 C7 H7 117.8 . . ?
N7 C15 H15 126.3 . . ?
C14 C15 N7 107.4(5) . . ?
C14 C15 H15 126.3 . . ?
C1 C2 H2 126.3 . . ?
C3 C2 C1 107.5(5) . . ?
C3 C2 H2 126.3 . . ?
C17 C18 C20 121.7(6) . . ?
C17 C18 C19 121.7(7) . . ?
C20 C18 C19 116.6(7) . . ?
C16 C17 H17 121.6 . . ?
C18 C17 C16 116.9(6) . . ?
C18 C17 H17 121.6 . . ?
N5 C12 H12 124.8 . . ?
N5 C12 C11 110.4(6) . . ?
C11 C12 H12 124.8 . . ?
N10 C24 H24 124.7 . . ?
N10 C24 C23 110.5(6) . . ?
C23 C24 H24 124.7 . . ?
C10 C11 C12 106.6(6) . . ?
C10 C11 H11 126.7 . . ?
C12 C11 H11 126.7 . . ?
C21 C20 C18 117.2(6) . . ?
C21 C20 H20 121.4 . . ?
C18 C20 H20 121.4 . . ?
N9 C22 H22 126.3 . . ?
C23 C22 N9 107.4(6) . . ?
C23 C22 H22 126.3 . . ?
C24 C23 H23 126.8 . . ?
C22 C23 C24 106.4(6) . . ?
C22 C23 H23 126.8 . . ?
C18 C19 H19 119.2 . . ?
O2 C19 C18 121.5(10) . . ?
O2 C19 H19 119.2 . . ?
F8 B2 F5 106.3(9) . . ?
F8 B2 F6 119.3(12) . . ?
F8 B2 F7 105.8(12) . . ?
F6 B2 F5 108.5(10) . . ?
F6 B2 F7 96.7(11) . . ?
F7 B2 F5 120.9(15) . . ?
F1 B1 F2 107.9(10) . . ?
F1 B1 F3 113.7(10) . . ?
F4 B1 F1 112.4(11) . . ?
F4 B1 F2 108.0(10) . . ?
F4 B1 F3 114.1(12) . . ?
F3 B1 F2 99.5(11) . . ?
H3A O3 H3B 104.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 C1 C2 179.3(5) . . . . ?
Fe1 N3 C4 N2 0.6(6) . . . . ?
Fe1 N3 C4 C5 -178.9(4) . . . . ?
Fe1 N3 C25 N4 -3.0(6) . . . . ?
Fe1 N3 C25 C8 177.9(4) . . . . ?
Fe1 N6 N7 C16 1.9(6) . . . . ?
Fe1 N6 N7 C15 178.8(4) . . . . ?
Fe1 N6 C13 C14 -178.4(5) . . . . ?
Fe1 N5 C12 C11 -171.8(6) . . . . ?
Fe1 N8 C16 N7 2.9(6) . . . . ?
Fe1 N8 C16 C17 -176.7(5) . . . . ?
Fe1 N8 C21 N9 -2.6(7) . . . . ?
Fe1 N8 C21 C20 176.7(6) . . . . ?
Fe1 N10 N9 C21 -0.2(7) . . . . ?
Fe1 N10 N9 C22 176.9(5) . . . . ?
Fe1 N10 C24 C23 -175.8(5) . . . . ?
N2 N1 C1 C2 -0.4(6) . . . . ?
N2 C4 C5 C6 -179.3(5) . . . . ?
N2 C3 C2 C1 0.6(7) . . . . ?
N1 Fe1 N3 C4 0.0(4) . . . . ?
N1 Fe1 N3 C25 -178.5(4) . . . . ?
N1 Fe1 N8 C16 -91.8(4) . . . . ?
N1 Fe1 N8 C21 91.6(5) . . . . ?
N1 N2 C4 N3 -1.1(6) . . . . ?
N1 N2 C4 C5 178.3(5) . . . . ?
N1 N2 C3 C2 -0.9(6) . . . . ?
N1 C1 C2 C3 -0.1(7) . . . . ?
N4 N5 C12 C11 1.3(8) . . . . ?
N4 C25 C8 C6 -177.2(5) . . . . ?
N4 C10 C11 C12 0.5(9) . . . . ?
N3 C4 C5 C6 0.1(8) . . . . ?
N3 C25 C8 C6 1.8(8) . . . . ?
N6 Fe1 N3 C4 -90.4(4) . . . . ?
N6 Fe1 N3 C25 91.1(4) . . . . ?
N6 Fe1 N8 C16 -1.6(4) . . . . ?
N6 Fe1 N8 C21 -178.2(5) . . . . ?
N6 N7 C16 N8 -3.0(7) . . . . ?
N6 N7 C16 C17 176.6(6) . . . . ?
N6 N7 C15 C14 0.2(7) . . . . ?
N6 C13 C14 C15 0.5(7) . . . . ?
N7 N6 C13 C14 -0.4(6) . . . . ?
N7 C16 C17 C18 -179.5(6) . . . . ?
N5 Fe1 N3 C4 -178.9(4) . . . . ?
N5 Fe1 N3 C25 2.5(4) . . . . ?
N5 Fe1 N8 C16 87.2(4) . . . . ?
N5 Fe1 N8 C21 -89.5(5) . . . . ?
N5 N4 C25 N3 1.6(6) . . . . ?
N5 N4 C25 C8 -179.3(5) . . . . ?
N5 N4 C10 C11 0.3(8) . . . . ?
N5 C12 C11 C10 -1.2(9) . . . . ?
N8 C16 C17 C18 0.0(10) . . . . ?
N8 C21 C20 C18 0.0(11) . . . . ?
C4 N2 N1 Fe1 1.2(5) . . . . ?
C4 N2 N1 C1 -179.0(4) . . . . ?
C4 N2 C3 C2 178.9(5) . . . . ?
C4 N3 C25 N4 178.5(4) . . . . ?
C4 N3 C25 C8 -0.7(8) . . . . ?
C4 C5 C6 C8 1.1(8) . . . . ?
C4 C5 C6 C7 -179.9(5) . . . . ?
N10 Fe1 N3 C4 89.8(4) . . . . ?
N10 Fe1 N3 C25 -88.8(4) . . . . ?
N10 Fe1 N8 C16 178.7(4) . . . . ?
N10 Fe1 N8 C21 2.1(5) . . . . ?
N10 N9 C21 N8 1.7(8) . . . . ?
N10 N9 C21 C20 -177.6(7) . . . . ?
N10 N9 C22 C23 0.6(10) . . . . ?
N10 C24 C23 C22 -0.5(9) . . . . ?
C5 C6 C8 C25 -2.0(9) . . . . ?
C5 C6 C7 O1 5.8(10) . . . . ?
N9 N10 C24 C23 0.8(7) . . . . ?
N9 C21 C20 C18 179.2(7) . . . . ?
N9 C22 C23 C24 -0.1(10) . . . . ?
C25 N4 N5 Fe1 0.2(6) . . . . ?
C25 N4 N5 C12 -175.2(5) . . . . ?
C25 N4 C10 C11 173.2(6) . . . . ?
C25 N3 C4 N2 179.2(4) . . . . ?
C25 N3 C4 C5 -0.3(8) . . . . ?
C16 N7 C15 C14 176.4(6) . . . . ?
C16 N8 C21 N9 -179.3(5) . . . . ?
C16 N8 C21 C20 0.0(10) . . . . ?
C8 C6 C7 O1 -175.2(7) . . . . ?
C3 N2 N1 Fe1 -179.0(3) . . . . ?
C3 N2 N1 C1 0.8(6) . . . . ?
C3 N2 C4 N3 179.0(5) . . . . ?
C3 N2 C4 C5 -1.5(9) . . . . ?
C13 N6 N7 C16 -176.9(5) . . . . ?
C13 N6 N7 C15 0.1(6) . . . . ?
C13 C14 C15 N7 -0.5(7) . . . . ?
C21 N8 C16 N7 179.6(5) . . . . ?
C21 N8 C16 C17 0.0(9) . . . . ?
C21 N9 C22 C23 177.0(7) . . . . ?
C10 N4 N5 Fe1 174.4(4) . . . . ?
C10 N4 N5 C12 -1.0(7) . . . . ?
C10 N4 C25 N3 -171.1(6) . . . . ?
C10 N4 C25 C8 8.1(10) . . . . ?
C7 C6 C8 C25 179.0(5) . . . . ?
C15 N7 C16 N8 -179.0(6) . . . . ?
C15 N7 C16 C17 0.6(11) . . . . ?
C17 C18 C20 C21 0.0(12) . . . . ?
C17 C18 C19 O2 -15.2(15) . . . . ?
C24 N10 N9 C21 -177.9(5) . . . . ?
C24 N10 N9 C22 -0.8(8) . . . . ?
C20 C18 C17 C16 0.0(11) . . . . ?
C20 C18 C19 O2 165.9(10) . . . . ?
C22 N9 C21 N8 -174.6(8) . . . . ?
C22 N9 C21 C20 6.1(13) . . . . ?
C19 C18 C17 C16 -178.9(8) . . . . ?
C19 C18 C20 C21 178.9(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_clo4-380k
_database_code_depnum_ccdc_archive 'CCDC 2116764'
loop_
_audit_author_name
_audit_author_address
'Qianqian Yang'
;CIAC
China
;
_audit_update_record             
;
2021-10-20 deposited with the CCDC.	2021-12-14 downloaded from the CCDC.
;
_audit_creation_date             2021-10-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ClO4-380
_chemical_formula_moiety         'C24 H18 Fe N10 O2, 2(Cl O4)'
_chemical_formula_sum            'C24 H18 Cl2 Fe N10 O10'
_chemical_formula_weight         733.23
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.6559(14)
_cell_length_b                   9.0330(7)
_cell_length_c                   17.5417(14)
_cell_angle_alpha                90
_cell_angle_beta                 92.311(2)
_cell_angle_gamma                90
_cell_volume                     2953.7(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3640
_cell_measurement_temperature    380.0
_cell_measurement_theta_max      23.698
_cell_measurement_theta_min      2.185
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.766
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6794
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0853 before and 0.0659 after correction.
The Ratio of minimum to maximum transmission is 0.9117.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1132
_diffrn_reflns_av_unetI/netI     0.0574
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            37423
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.058
_diffrn_reflns_theta_max         25.058
_diffrn_reflns_theta_min         2.185
_diffrn_ambient_temperature      380.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2966
_reflns_number_total             5210
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.696
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         5210
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1356
_refine_ls_R_factor_gt           0.0670
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1063P)²+4.4154P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1686
_refine_ls_wR_factor_ref         0.2352
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C10(H10), C14(H14), C16(H16), C20(H20), C22(H22), C3(H3), C13(H13),
 C7(H7), C15(H15), C2(H2), C17(H17), C9(H9), C19(H19), C5(H5), C21(H21),
 C11(H11), C23(H23)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.24885(4) 0.56666(9) 0.38292(5) 0.0565(3) Uani 1 1 d . . . . .
Cl2 Cl 0.05385(11) 0.0860(3) 0.37314(14) 0.0950(7) Uani 1 1 d . . . . .
Cl1 Cl 0.44208(11) 0.5964(3) 0.14354(16) 0.1011(7) Uani 1 1 d . . . . .
N1 N 0.1475(2) 0.5675(5) 0.3825(3) 0.0533(11) Uani 1 1 d . . . . .
N4 N 0.2340(3) 0.6619(6) 0.4821(3) 0.0662(14) Uani 1 1 d . . . . .
N6 N 0.1547(3) 0.4543(6) 0.2682(3) 0.0634(13) Uani 1 1 d . . . . .
N8 N 0.3503(2) 0.5760(5) 0.3809(3) 0.0548(12) Uani 1 1 d . . . . .
N10 N 0.2273(3) 0.4687(6) 0.2844(3) 0.0628(13) Uani 1 1 d . . . . .
N5 N 0.2742(3) 0.3732(6) 0.4298(3) 0.0623(13) Uani 1 1 d . . . . .
N3 N 0.1626(3) 0.6897(6) 0.4933(3) 0.0647(13) Uani 1 1 d . . . . .
N7 N 0.3476(3) 0.3474(6) 0.4318(3) 0.0638(13) Uani 1 1 d . . . . .
O1 O -0.1139(3) 0.6059(7) 0.4284(4) 0.110(2) Uani 1 1 d . . . . .
N2 N 0.2601(3) 0.7617(6) 0.3350(3) 0.0655(14) Uani 1 1 d . . . . .
N9 N 0.3308(3) 0.8007(6) 0.3282(3) 0.0671(14) Uani 1 1 d . . . . .
C1 C 0.1093(3) 0.5092(7) 0.3237(4) 0.0601(15) Uani 1 1 d . . . . .
C4 C 0.3905(3) 0.4621(7) 0.4069(4) 0.0605(15) Uani 1 1 d . . . . .
C6 C 0.3820(3) 0.6966(7) 0.3536(4) 0.0635(16) Uani 1 1 d . . . . .
C8 C 0.2459(4) 0.2509(8) 0.4578(4) 0.0759(19) Uani 1 1 d . . . . .
H8 H 0.197140 0.235162 0.463157 0.091 Uiso 1 1 calc R U . . .
C10 C 0.0360(3) 0.5054(8) 0.3209(4) 0.0689(17) Uani 1 1 d . . . . .
H10 H 0.010386 0.460767 0.280501 0.083 Uiso 1 1 calc R U . . .
C12 C 0.1127(3) 0.6327(7) 0.4393(4) 0.0588(15) Uani 1 1 d . . . . .
C14 C 0.2689(4) 0.7183(8) 0.5430(4) 0.079(2) Uani 1 1 d . . . . .
H14 H 0.318468 0.716438 0.551310 0.094 Uiso 1 1 calc R U . . .
C16 C 0.4647(3) 0.4653(8) 0.4067(4) 0.0681(17) Uani 1 1 d . . . . .
H16 H 0.492381 0.386385 0.425169 0.082 Uiso 1 1 calc R U . . .
C18 C 0.0014(3) 0.5709(7) 0.3807(4) 0.0668(17) Uani 1 1 d . . . . .
C20 C 0.4547(3) 0.7096(8) 0.3504(4) 0.0710(18) Uani 1 1 d . . . . .
H20 H 0.475834 0.793960 0.330774 0.085 Uiso 1 1 calc R U . . .
O4 O 0.6149(3) 0.5293(8) 0.4065(5) 0.131(3) Uani 1 1 d . . . . .
C22 C 0.0389(3) 0.6374(7) 0.4412(4) 0.0655(17) Uani 1 1 d . . . . .
H22 H 0.015598 0.682634 0.480929 0.079 Uiso 1 1 calc R U . . .
C24 C 0.4957(3) 0.5915(8) 0.3778(4) 0.0707(18) Uani 1 1 d . . . . .
C3 C -0.0793(4) 0.5656(9) 0.3794(5) 0.087(2) Uani 1 1 d . . . . .
H3 H -0.102935 0.527279 0.336015 0.104 Uiso 1 1 calc R U . . .
C13 C 0.2999(5) 0.1490(8) 0.4782(4) 0.086(2) Uani 1 1 d . . . . .
H13 H 0.293485 0.056007 0.499546 0.103 Uiso 1 1 calc R U . . .
C7 C 0.2210(5) 0.7804(9) 0.5923(5) 0.093(2) Uani 1 1 d . . . . .
H7 H 0.232617 0.825555 0.638800 0.112 Uiso 1 1 calc R U . . .
C15 C 0.3626(4) 0.2107(8) 0.4611(4) 0.0774(19) Uani 1 1 d . . . . .
H15 H 0.407815 0.168198 0.467999 0.093 Uiso 1 1 calc R U . . .
O6 O 0.0433(5) -0.0612(8) 0.3525(6) 0.162(3) Uani 1 1 d . . . . .
C2 C 0.1413(4) 0.3847(8) 0.2005(4) 0.0774(19) Uani 1 1 d . . . . .
H2 H 0.096544 0.363798 0.177677 0.093 Uiso 1 1 calc R U . . .
C17 C 0.1544(4) 0.7633(8) 0.5605(4) 0.079(2) Uani 1 1 d . . . . .
H17 H 0.111579 0.795206 0.580280 0.095 Uiso 1 1 calc R U . . .
C9 C 0.2581(4) 0.4050(8) 0.2255(4) 0.0738(19) Uani 1 1 d . . . . .
H9 H 0.307361 0.397105 0.220237 0.089 Uiso 1 1 calc R U . . .
C19 C 0.2233(4) 0.8757(8) 0.3059(4) 0.080(2) Uani 1 1 d . . . . .
H19 H 0.173494 0.880486 0.302249 0.097 Uiso 1 1 calc R U . . .
C5 C 0.5754(4) 0.6050(11) 0.3738(6) 0.101(3) Uani 1 1 d . . . . .
H5 H 0.593713 0.678840 0.343171 0.121 Uiso 1 1 calc R U . . .
C21 C 0.3358(4) 0.9364(8) 0.2959(5) 0.087(2) Uani 1 1 d . . . . .
H21 H 0.377940 0.986114 0.285421 0.105 Uiso 1 1 calc R U . . .
C11 C 0.2061(4) 0.3517(8) 0.1729(4) 0.082(2) Uani 1 1 d . . . . .
H11 H 0.214439 0.302851 0.127464 0.099 Uiso 1 1 calc R U . . .
O8 O 0.3973(4) 0.7019(9) 0.1731(4) 0.155(3) Uani 1 1 d . . . . .
O10 O 0.1010(4) 0.1450(8) 0.3210(5) 0.150(3) Uani 1 1 d . . . . .
C23 C 0.2683(5) 0.9863(9) 0.2816(5) 0.098(3) Uani 1 1 d . . . . .
H23 H 0.254838 1.076531 0.259935 0.117 Uiso 1 1 calc R U . . .
O5 O 0.5118(4) 0.6151(10) 0.1707(5) 0.168(3) Uani 1 1 d . . . . .
O3 O 0.4445(5) 0.6205(14) 0.0652(5) 0.211(5) Uani 1 1 d . . . . .
O7 O -0.0128(5) 0.1526(12) 0.3582(8) 0.241(6) Uani 1 1 d . . . . .
O2 O 0.4192(6) 0.4637(10) 0.1664(11) 0.328(11) Uani 1 1 d . . . . .
O9 O 0.0780(7) 0.110(2) 0.4417(5) 0.360(13) 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 N1 1.891(5) . ?
Fe1 N4 1.970(6) . ?
Fe1 N8 1.897(5) . ?
Fe1 N10 1.969(5) . ?
Fe1 N5 1.980(5) . ?
Fe1 N2 1.967(6) . ?
Cl2 O6 1.391(8) . ?
Cl2 O10 1.400(6) . ?
Cl2 O7 1.397(10) . ?
Cl2 O9 1.286(9) . ?
Cl1 O8 1.383(6) . ?
Cl1 O5 1.378(7) . ?
Cl1 O3 1.395(10) . ?
Cl1 O2 1.339(9) . ?
N1 C1 1.338(8) . ?
N1 C12 1.346(7) . ?
N4 N3 1.378(6) . ?
N4 C14 1.329(8) . ?
N6 N10 1.378(7) . ?
N6 C1 1.406(7) . ?
N6 C2 1.359(8) . ?
N8 C4 1.343(7) . ?
N8 C6 1.337(8) . ?
N10 C9 1.333(8) . ?
N5 N7 1.387(7) . ?
N5 C8 1.327(8) . ?
N3 C12 1.399(8) . ?
N3 C17 1.366(8) . ?
N7 C4 1.391(8) . ?
N7 C15 1.363(8) . ?
O1 C3 1.155(9) . ?
N2 N9 1.375(6) . ?
N2 C19 1.328(8) . ?
N9 C6 1.400(8) . ?
N9 C21 1.355(8) . ?
C1 C10 1.367(8) . ?
C4 C16 1.384(8) . ?
C6 C20 1.365(8) . ?
C8 H8 0.9300 . ?
C8 C13 1.400(10) . ?
C10 H10 0.9300 . ?
C10 C18 1.387(9) . ?
C12 C22 1.381(8) . ?
C14 H14 0.9300 . ?
C14 C7 1.387(10) . ?
C16 H16 0.9300 . ?
C16 C24 1.384(9) . ?
C18 C22 1.385(9) . ?
C18 C3 1.505(9) . ?
C20 H20 0.9300 . ?
C20 C24 1.388(9) . ?
O4 C5 1.142(10) . ?
C22 H22 0.9300 . ?
C24 C5 1.495(10) . ?
C3 H3 0.9300 . ?
C13 H13 0.9300 . ?
C13 C15 1.340(10) . ?
C7 H7 0.9300 . ?
C7 C17 1.350(10) . ?
C15 H15 0.9300 . ?
C2 H2 0.9300 . ?
C2 C11 1.353(10) . ?
C17 H17 0.9300 . ?
C9 H9 0.9300 . ?
C9 C11 1.398(10) . ?
C19 H19 0.9300 . ?
C19 C23 1.383(11) . ?
C5 H5 0.9300 . ?
C21 H21 0.9300 . ?
C21 C23 1.351(10) . ?
C11 H11 0.9300 . ?
C23 H23 0.9300 . ?

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
N1 Fe1 N4 80.0(2) . . ?
N1 Fe1 N8 176.9(2) . . ?
N1 Fe1 N10 80.2(2) . . ?
N1 Fe1 N5 103.15(19) . . ?
N1 Fe1 N2 96.8(2) . . ?
N4 Fe1 N5 93.4(2) . . ?
N8 Fe1 N4 99.9(2) . . ?
N8 Fe1 N10 99.9(2) . . ?
N8 Fe1 N5 79.9(2) . . ?
N8 Fe1 N2 80.1(2) . . ?
N10 Fe1 N4 160.1(2) . . ?
N10 Fe1 N5 90.3(2) . . ?
N2 Fe1 N4 90.4(2) . . ?
N2 Fe1 N10 92.8(2) . . ?
N2 Fe1 N5 160.0(2) . . ?
O6 Cl2 O10 106.2(5) . . ?
O6 Cl2 O7 104.3(6) . . ?
O7 Cl2 O10 107.0(6) . . ?
O9 Cl2 O6 116.5(10) . . ?
O9 Cl2 O10 110.0(6) . . ?
O9 Cl2 O7 112.2(10) . . ?
O8 Cl1 O3 107.9(6) . . ?
O5 Cl1 O8 111.3(6) . . ?
O5 Cl1 O3 104.7(6) . . ?
O2 Cl1 O8 107.5(7) . . ?
O2 Cl1 O5 108.2(8) . . ?
O2 Cl1 O3 117.3(10) . . ?
C1 N1 Fe1 120.1(4) . . ?
C1 N1 C12 119.1(5) . . ?
C12 N1 Fe1 120.7(4) . . ?
N3 N4 Fe1 112.1(4) . . ?
C14 N4 Fe1 142.7(5) . . ?
C14 N4 N3 105.1(5) . . ?
N10 N6 C1 116.0(5) . . ?
C2 N6 N10 111.7(5) . . ?
C2 N6 C1 132.3(6) . . ?
C4 N8 Fe1 120.2(4) . . ?
C6 N8 Fe1 119.9(4) . . ?
C6 N8 C4 119.8(5) . . ?
N6 N10 Fe1 112.8(4) . . ?
C9 N10 Fe1 142.6(5) . . ?
C9 N10 N6 104.5(5) . . ?
N7 N5 Fe1 112.2(4) . . ?
C8 N5 Fe1 142.8(5) . . ?
C8 N5 N7 104.9(5) . . ?
N4 N3 C12 117.2(5) . . ?
C17 N3 N4 110.7(6) . . ?
C17 N3 C12 131.9(6) . . ?
N5 N7 C4 116.6(5) . . ?
C15 N7 N5 110.5(5) . . ?
C15 N7 C4 132.9(6) . . ?
N9 N2 Fe1 112.7(4) . . ?
C19 N2 Fe1 142.8(5) . . ?
C19 N2 N9 104.5(6) . . ?
N2 N9 C6 116.4(5) . . ?
C21 N9 N2 110.5(6) . . ?
C21 N9 C6 133.1(6) . . ?
N1 C1 N6 110.8(5) . . ?
N1 C1 C10 122.6(6) . . ?
C10 C1 N6 126.6(6) . . ?
N8 C4 N7 110.9(5) . . ?
N8 C4 C16 121.9(6) . . ?
C16 C4 N7 127.2(6) . . ?
N8 C6 N9 110.8(5) . . ?
N8 C6 C20 122.6(6) . . ?
C20 C6 N9 126.5(6) . . ?
N5 C8 H8 124.8 . . ?
N5 C8 C13 110.4(6) . . ?
C13 C8 H8 124.8 . . ?
C1 C10 H10 121.4 . . ?
C1 C10 C18 117.3(6) . . ?
C18 C10 H10 121.4 . . ?
N1 C12 N3 109.6(5) . . ?
N1 C12 C22 122.8(6) . . ?
C22 C12 N3 127.6(6) . . ?
N4 C14 H14 124.8 . . ?
N4 C14 C7 110.4(7) . . ?
C7 C14 H14 124.8 . . ?
C4 C16 H16 121.6 . . ?
C4 C16 C24 116.8(6) . . ?
C24 C16 H16 121.6 . . ?
C10 C18 C3 118.1(7) . . ?
C22 C18 C10 121.9(6) . . ?
C22 C18 C3 120.0(6) . . ?
C6 C20 H20 121.5 . . ?
C6 C20 C24 117.0(6) . . ?
C24 C20 H20 121.5 . . ?
C12 C22 C18 116.3(6) . . ?
C12 C22 H22 121.9 . . ?
C18 C22 H22 121.9 . . ?
C16 C24 C20 121.8(6) . . ?
C16 C24 C5 121.0(7) . . ?
C20 C24 C5 117.1(7) . . ?
O1 C3 C18 124.6(9) . . ?
O1 C3 H3 117.7 . . ?
C18 C3 H3 117.7 . . ?
C8 C13 H13 126.4 . . ?
C15 C13 C8 107.2(6) . . ?
C15 C13 H13 126.4 . . ?
C14 C7 H7 126.2 . . ?
C17 C7 C14 107.5(7) . . ?
C17 C7 H7 126.2 . . ?
N7 C15 H15 126.5 . . ?
C13 C15 N7 107.0(7) . . ?
C13 C15 H15 126.5 . . ?
N6 C2 H2 126.9 . . ?
C11 C2 N6 106.1(7) . . ?
C11 C2 H2 126.9 . . ?
N3 C17 H17 126.9 . . ?
C7 C17 N3 106.2(6) . . ?
C7 C17 H17 126.9 . . ?
N10 C9 H9 124.7 . . ?
N10 C9 C11 110.5(6) . . ?
C11 C9 H9 124.7 . . ?
N2 C19 H19 124.2 . . ?
N2 C19 C23 111.6(7) . . ?
C23 C19 H19 124.2 . . ?
O4 C5 C24 123.3(10) . . ?
O4 C5 H5 118.3 . . ?
C24 C5 H5 118.3 . . ?
N9 C21 H21 126.3 . . ?
C23 C21 N9 107.4(7) . . ?
C23 C21 H21 126.3 . . ?
C2 C11 C9 107.2(6) . . ?
C2 C11 H11 126.4 . . ?
C9 C11 H11 126.4 . . ?
C19 C23 H23 127.0 . . ?
C21 C23 C19 106.0(7) . . ?
C21 C23 H23 127.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 C1 N6 -0.4(7) . . . . ?
Fe1 N1 C1 C10 179.2(5) . . . . ?
Fe1 N1 C12 N3 -1.3(7) . . . . ?
Fe1 N1 C12 C22 179.4(5) . . . . ?
Fe1 N4 N3 C12 7.2(6) . . . . ?
Fe1 N4 N3 C17 -176.5(4) . . . . ?
Fe1 N4 C14 C7 175.4(6) . . . . ?
Fe1 N8 C4 N7 0.9(7) . . . . ?
Fe1 N8 C4 C16 -179.6(5) . . . . ?
Fe1 N8 C6 N9 -1.2(7) . . . . ?
Fe1 N8 C6 C20 -179.8(5) . . . . ?
Fe1 N10 C9 C11 178.0(6) . . . . ?
Fe1 N5 N7 C4 4.6(6) . . . . ?
Fe1 N5 N7 C15 -177.2(4) . . . . ?
Fe1 N5 C8 C13 176.0(6) . . . . ?
Fe1 N2 N9 C6 1.8(7) . . . . ?
Fe1 N2 N9 C21 -179.2(5) . . . . ?
Fe1 N2 C19 C23 178.7(6) . . . . ?
N1 C1 C10 C18 2.7(9) . . . . ?
N1 C12 C22 C18 -0.1(9) . . . . ?
N4 Fe1 N1 C1 -179.1(5) . . . . ?
N4 Fe1 N1 C12 4.1(4) . . . . ?
N4 Fe1 N8 C4 92.9(5) . . . . ?
N4 Fe1 N8 C6 -86.9(5) . . . . ?
N4 N3 C12 N1 -4.0(7) . . . . ?
N4 N3 C12 C22 175.2(6) . . . . ?
N4 N3 C17 C7 -0.8(8) . . . . ?
N4 C14 C7 C17 -0.7(9) . . . . ?
N6 N10 C9 C11 0.2(7) . . . . ?
N6 C1 C10 C18 -177.7(6) . . . . ?
N6 C2 C11 C9 -0.6(8) . . . . ?
N8 C4 C16 C24 -0.5(9) . . . . ?
N8 C6 C20 C24 -0.6(10) . . . . ?
N10 Fe1 N1 C1 0.0(4) . . . . ?
N10 Fe1 N1 C12 -176.8(5) . . . . ?
N10 Fe1 N8 C4 -87.2(5) . . . . ?
N10 Fe1 N8 C6 92.9(5) . . . . ?
N10 N6 C1 N1 0.7(7) . . . . ?
N10 N6 C1 C10 -178.9(6) . . . . ?
N10 N6 C2 C11 0.8(8) . . . . ?
N10 C9 C11 C2 0.3(9) . . . . ?
N5 Fe1 N1 C1 -87.9(5) . . . . ?
N5 Fe1 N1 C12 95.3(5) . . . . ?
N5 Fe1 N8 C4 1.2(5) . . . . ?
N5 Fe1 N8 C6 -178.6(5) . . . . ?
N5 N7 C4 N8 -3.6(8) . . . . ?
N5 N7 C4 C16 176.9(6) . . . . ?
N5 N7 C15 C13 -0.3(8) . . . . ?
N5 C8 C13 C15 -0.8(9) . . . . ?
N3 N4 C14 C7 0.2(8) . . . . ?
N3 C12 C22 C18 -179.3(6) . . . . ?
N7 N5 C8 C13 0.6(7) . . . . ?
N7 C4 C16 C24 178.9(6) . . . . ?
N2 Fe1 N1 C1 91.7(5) . . . . ?
N2 Fe1 N1 C12 -85.1(5) . . . . ?
N2 Fe1 N8 C4 -178.4(5) . . . . ?
N2 Fe1 N8 C6 1.7(5) . . . . ?
N2 N9 C6 N8 -0.5(8) . . . . ?
N2 N9 C6 C20 178.0(6) . . . . ?
N2 N9 C21 C23 0.1(9) . . . . ?
N2 C19 C23 C21 0.7(10) . . . . ?
N9 N2 C19 C23 -0.7(8) . . . . ?
N9 C6 C20 C24 -179.0(6) . . . . ?
N9 C21 C23 C19 -0.5(10) . . . . ?
C1 N1 C12 N3 -178.2(5) . . . . ?
C1 N1 C12 C22 2.6(9) . . . . ?
C1 N6 N10 Fe1 -0.7(6) . . . . ?
C1 N6 N10 C9 177.9(5) . . . . ?
C1 N6 C2 C11 -177.4(6) . . . . ?
C1 C10 C18 C22 -0.2(10) . . . . ?
C1 C10 C18 C3 -179.0(6) . . . . ?
C4 N8 C6 N9 179.0(5) . . . . ?
C4 N8 C6 C20 0.4(9) . . . . ?
C4 N7 C15 C13 177.5(7) . . . . ?
C4 C16 C24 C20 0.2(10) . . . . ?
C4 C16 C24 C5 -179.0(7) . . . . ?
C6 N8 C4 N7 -179.3(5) . . . . ?
C6 N8 C4 C16 0.2(9) . . . . ?
C6 N9 C21 C23 178.8(7) . . . . ?
C6 C20 C24 C16 0.3(10) . . . . ?
C6 C20 C24 C5 179.5(7) . . . . ?
C8 N5 N7 C4 -178.4(6) . . . . ?
C8 N5 N7 C15 -0.2(7) . . . . ?
C8 C13 C15 N7 0.6(8) . . . . ?
C10 C18 C22 C12 -1.1(9) . . . . ?
C10 C18 C3 O1 173.8(8) . . . . ?
C12 N1 C1 N6 176.5(5) . . . . ?
C12 N1 C1 C10 -3.9(9) . . . . ?
C12 N3 C17 C7 174.8(7) . . . . ?
C14 N4 N3 C12 -175.9(5) . . . . ?
C14 N4 N3 C17 0.4(7) . . . . ?
C14 C7 C17 N3 0.9(9) . . . . ?
C16 C24 C5 O4 -15.6(13) . . . . ?
C20 C24 C5 O4 165.2(9) . . . . ?
C22 C18 C3 O1 -5.0(11) . . . . ?
C3 C18 C22 C12 177.8(6) . . . . ?
C15 N7 C4 N8 178.7(7) . . . . ?
C15 N7 C4 C16 -0.7(12) . . . . ?
C2 N6 N10 Fe1 -179.2(4) . . . . ?
C2 N6 N10 C9 -0.6(7) . . . . ?
C2 N6 C1 N1 178.8(6) . . . . ?
C2 N6 C1 C10 -0.8(11) . . . . ?
C17 N3 C12 N1 -179.4(6) . . . . ?
C17 N3 C12 C22 -0.1(11) . . . . ?
C19 N2 N9 C6 -178.6(6) . . . . ?
C19 N2 N9 C21 0.4(7) . . . . ?
C21 N9 C6 N8 -179.2(7) . . . . ?
C21 N9 C6 C20 -0.6(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
