# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_1_150K
_database_code_depnum_ccdc_archive 'CCDC 2376226'
loop_
_audit_author_name
_audit_author_address
'Jianfeng Wu'
;Northwestern Polytechnical University
China
;
_audit_update_record             
;
2024-11-16 deposited with the CCDC.	2024-11-21 downloaded from the CCDC.
;
_audit_creation_date             2024-06-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H22 Fe N4 O4, 2(C2 H3 N), B F4'
_chemical_formula_sum            'C36 H28 B F4 Fe N6 O4'
_chemical_formula_weight         751.30
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.761(2)
_cell_length_b                   11.913(3)
_cell_length_c                   15.666(4)
_cell_angle_alpha                109.640(6)
_cell_angle_beta                 105.304(6)
_cell_angle_gamma                92.463(6)
_cell_volume                     1637.4(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5462
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      24.93
_cell_measurement_theta_min      2.71
_shelx_estimated_absorpt_T_max   0.910
_shelx_estimated_absorpt_T_min   0.901
_exptl_absorpt_coefficient_mu    0.535
_exptl_absorpt_correction_T_max  0.908
_exptl_absorpt_correction_T_min  0.899
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'multi-scan was used for absorption correction. wR2(int) was 0.0979 before and 0.0508 after correction. The Ratio of minimum to maximum transmission is 0.8290. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             770
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1017
_diffrn_reflns_av_unetI/netI     0.0971
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21657
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.182
_diffrn_reflns_theta_max         25.182
_diffrn_reflns_theta_min         1.882
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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                4067
_reflns_number_total             5809
_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       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.753
_refine_diff_density_min         -0.986
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     510
_refine_ls_number_reflns         5809
_refine_ls_number_restraints     52
_refine_ls_R_factor_all          0.1048
_refine_ls_R_factor_gt           0.0727
_refine_ls_restrained_S_all      1.060
_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)+(0.1040P)²+1.1823P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1772
_refine_ls_wR_factor_ref         0.1987
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 F005-B1 \\sim F0-B1
 with sigma of 0.02
 F00P-B1 \\sim F00Q-B1
 with sigma of 0.02
 F00A-B1 \\sim F00B-B1
 with sigma of 0.02
 F00F-B1 \\sim F00G-B1
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(F00P) \\sim Ueq, Uanis(F00F) \\sim Ueq, Uanis(F00A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(F00G) \\sim Ueq, Uanis(F00B) \\sim Ueq, Uanis(F0) \\sim Ueq, Uanis(F00Q)
\\sim Ueq, Uanis(F00P) \\sim Ueq, Uanis(F00F) \\sim Ueq, Uanis(F00A) \\sim Ueq,
Uanis(F005) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(F0)=Sof(F00B)=Sof(F00G)=Sof(F00Q)=1-FVAR(1)
 Sof(F00A)=Sof(F00F)=Sof(F00P)=Sof(F005)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2A), C3(H3), C7(H7), C8(H8), C9(H9), C10(H10), C14(H14), C15(H15),
  C16(H16), C17(H17), C18(H18), C19(H19), C23(H23), C24(H24), C25(H25),
 C26(H26), C28(H28), C29(H29), C30(H30)
5.b Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C36(H36A,H36B,H36C)
5.c Idealised tetrahedral OH refined as rotating group:
 O2(H2), O4(H4)
;
_atom_sites_solution_hydrogens   geom
_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 0.53466(6) 0.58994(5) 0.32040(4) 0.0220(2) Uani 1 1 d . . . . .
O1 O 0.4683(3) 0.6970(3) 0.4142(2) 0.0265(7) Uani 1 1 d . . . . .
O2 O 0.3946(4) 0.8235(3) 0.5638(2) 0.0358(8) Uani 1 1 d . . . . .
H2 H 0.380186 0.876416 0.610618 0.054 Uiso 1 1 calc R U . . .
O3 O 0.3527(3) 0.5014(3) 0.2452(2) 0.0281(7) Uani 1 1 d . . . . .
O4 O 0.1023(4) 0.3907(3) 0.1138(2) 0.0397(9) Uani 1 1 d . . . . .
H4 H 0.134814 0.464252 0.134200 0.060 Uiso 1 1 calc R U . . .
N1 N 0.6210(4) 0.4915(3) 0.2240(3) 0.0250(8) Uani 1 1 d . . . . .
N2 N 0.5058(4) 0.6875(3) 0.2415(3) 0.0269(9) Uani 1 1 d . . . . .
N3 N 0.7316(4) 0.6712(3) 0.3941(3) 0.0275(9) Uani 1 1 d . . . . .
N4 N 0.5754(4) 0.4905(3) 0.3964(3) 0.0280(9) Uani 1 1 d . . . . .
C1 C 0.6729(5) 0.3892(4) 0.2185(3) 0.0288(11) Uani 1 1 d . . . . .
H1 H 0.665234 0.352617 0.262712 0.035 Uiso 1 1 calc R U . . .
C2 C 0.7393(5) 0.3337(4) 0.1486(4) 0.0359(12) Uani 1 1 d . . . . .
H2A H 0.775335 0.260093 0.145873 0.043 Uiso 1 1 calc R U . . .
C3 C 0.7518(5) 0.3837(4) 0.0864(4) 0.0374(12) Uani 1 1 d . . . . .
H3 H 0.798194 0.346313 0.040087 0.045 Uiso 1 1 calc R U . . .
C4 C 0.6963(5) 0.4927(4) 0.0886(3) 0.0316(11) Uani 1 1 d . . . . .
C5 C 0.6288(5) 0.5419(4) 0.1590(3) 0.0266(10) Uani 1 1 d . . . . .
C6 C 0.5663(5) 0.6489(4) 0.1652(3) 0.0267(10) Uani 1 1 d . . . . .
C7 C 0.5729(5) 0.7034(4) 0.1028(3) 0.0341(11) Uani 1 1 d . . . . .
H7 H 0.532484 0.775401 0.106617 0.041 Uiso 1 1 calc R U . . .
C8 C 0.6407(6) 0.6522(5) 0.0318(4) 0.0401(13) Uani 1 1 d . . . . .
H8 H 0.645540 0.691011 -0.011524 0.048 Uiso 1 1 calc R U . . .
C9 C 0.6988(5) 0.5488(5) 0.0243(4) 0.0366(12) Uani 1 1 d . . . . .
H9 H 0.741168 0.515014 -0.024973 0.044 Uiso 1 1 calc R U . . .
C10 C 0.4328(5) 0.7774(4) 0.2518(3) 0.0268(10) Uani 1 1 d . . . . .
H10 H 0.412135 0.810065 0.203013 0.032 Uiso 1 1 calc R U . . .
C11 C 0.3818(5) 0.8302(4) 0.3314(3) 0.0261(10) Uani 1 1 d . . . . .
C12 C 0.4077(4) 0.7916(4) 0.4092(3) 0.0234(10) Uani 1 1 d . . . . .
C13 C 0.3658(5) 0.8612(4) 0.4883(3) 0.0266(10) Uani 1 1 d . . . . .
C14 C 0.2985(5) 0.9601(4) 0.4882(4) 0.0315(11) Uani 1 1 d . . . . .
H14 H 0.271026 1.004834 0.542256 0.038 Uiso 1 1 calc R U . . .
C15 C 0.2700(5) 0.9955(4) 0.4105(4) 0.0366(12) Uani 1 1 d . . . . .
H15 H 0.221175 1.062880 0.410710 0.044 Uiso 1 1 calc R U . . .
C16 C 0.3124(5) 0.9333(4) 0.3334(4) 0.0340(12) Uani 1 1 d . . . . .
H16 H 0.295456 0.959016 0.280760 0.041 Uiso 1 1 calc R U . . .
C17 C 0.8065(5) 0.7604(4) 0.3851(3) 0.0307(11) Uani 1 1 d . . . . .
H17 H 0.764338 0.790509 0.336741 0.037 Uiso 1 1 calc R U . . .
C18 C 0.9445(5) 0.8108(5) 0.4444(4) 0.0397(13) Uani 1 1 d . . . . .
H18 H 0.996498 0.872952 0.435282 0.048 Uiso 1 1 calc R U . . .
C19 C 1.0043(5) 0.7707(4) 0.5152(4) 0.0389(13) Uani 1 1 d . . . . .
H19 H 1.097752 0.806301 0.556675 0.047 Uiso 1 1 calc R U . . .
C20 C 0.9291(5) 0.6768(4) 0.5279(3) 0.0301(11) Uani 1 1 d . . . . .
C21 C 0.7910(5) 0.6265(4) 0.4637(3) 0.0282(11) Uani 1 1 d . . . . .
C22 C 0.7125(5) 0.5295(4) 0.4683(3) 0.0275(10) Uani 1 1 d . . . . .
C23 C 0.7682(5) 0.4816(4) 0.5351(4) 0.0323(11) Uani 1 1 d . . . . .
H23 H 0.715300 0.414814 0.537934 0.039 Uiso 1 1 calc R U . . .
C24 C 0.9059(5) 0.5321(5) 0.6005(4) 0.0382(13) Uani 1 1 d . . . . .
H24 H 0.944745 0.498536 0.647233 0.046 Uiso 1 1 calc R U . . .
C25 C 0.9839(5) 0.6280(4) 0.5977(3) 0.0333(11) Uani 1 1 d . . . . .
H25 H 1.075168 0.661611 0.642985 0.040 Uiso 1 1 calc R U . . .
C26 C 0.4954(5) 0.3959(4) 0.3852(3) 0.0286(11) Uani 1 1 d . . . . .
H26 H 0.527106 0.356143 0.428655 0.034 Uiso 1 1 calc R U . . .
C27 C 0.3626(5) 0.3450(4) 0.3127(3) 0.0267(10) Uani 1 1 d . . . . .
C28 C 0.2932(5) 0.2349(4) 0.3071(4) 0.0323(11) Uani 1 1 d . . . . .
H28 H 0.335795 0.198385 0.351047 0.039 Uiso 1 1 calc R U . . .
C29 C 0.1656(5) 0.1804(4) 0.2393(4) 0.0397(13) Uani 1 1 d . . . . .
H29 H 0.119062 0.107232 0.236887 0.048 Uiso 1 1 calc R U . . .
C30 C 0.1038(5) 0.2333(5) 0.1735(4) 0.0377(12) Uani 1 1 d . . . . .
H30 H 0.016734 0.194115 0.125102 0.045 Uiso 1 1 calc R U . . .
C31 C 0.1676(5) 0.3409(4) 0.1782(3) 0.0308(11) Uani 1 1 d . . . . .
C32 C 0.2995(5) 0.3986(4) 0.2468(3) 0.0249(10) Uani 1 1 d . . . . .
N5 N 0.1099(6) 0.6338(5) 0.1266(4) 0.0670(16) Uani 1 1 d . . . . .
C33 C 0.0533(6) 0.7141(6) 0.1241(5) 0.0556(16) Uani 1 1 d . . . . .
C34 C -0.0132(7) 0.8174(6) 0.1165(6) 0.072(2) Uani 1 1 d . . . . .
H34A H -0.085502 0.794445 0.054409 0.107 Uiso 1 1 calc R U . . .
H34B H 0.059936 0.881198 0.123078 0.107 Uiso 1 1 calc R U . . .
H34C H -0.059367 0.846633 0.166711 0.107 Uiso 1 1 calc R U . . .
N6 N 0.2818(7) 0.8980(5) 1.0665(4) 0.0741(17) Uani 1 1 d . . . . .
C35 C 0.3370(7) 0.9886(6) 1.0748(4) 0.0517(15) Uani 1 1 d . . . . .
C36 C 0.4067(7) 1.1030(5) 1.0861(4) 0.0527(15) Uani 1 1 d . . . . .
H36A H 0.391317 1.109809 1.023751 0.079 Uiso 1 1 calc R U . . .
H36B H 0.509801 1.110192 1.116619 0.079 Uiso 1 1 calc R U . . .
H36C H 0.366598 1.167453 1.125700 0.079 Uiso 1 1 calc R U . . .
B1 B 0.2615(7) 0.9686(5) 0.7582(4) 0.0384(14) Uani 1 1 d D . . . .
F00A F 0.2435(14) 0.8477(7) 0.7305(10) 0.065(3) Uani 0.75(3) 1 d D U P A 1
F00F F 0.3763(14) 1.0012(9) 0.7301(7) 0.068(3) Uani 0.75(3) 1 d D U P A 1
F00P F 0.1463(14) 1.0088(11) 0.7109(5) 0.084(4) Uani 0.75(3) 1 d D U P A 1
F005 F 0.2884(17) 1.0247(15) 0.8541(7) 0.067(4) Uani 0.75(3) 1 d D U P A 1
F0 F 0.314(4) 1.022(2) 0.709(2) 0.077(8) Uani 0.25(3) 1 d D U P A 2
F00B F 0.321(5) 1.022(3) 0.8540(15) 0.044(8) Uani 0.25(3) 1 d D U P A 2
F00G F 0.294(5) 0.851(2) 0.735(3) 0.073(10) Uani 0.25(3) 1 d D U P A 2
F00Q F 0.1151(15) 0.958(3) 0.735(2) 0.078(9) Uani 0.25(3) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1 1.876(3) . ?
Fe1 O3 1.885(3) . ?
Fe1 N1 1.982(4) . ?
Fe1 N2 1.941(4) . ?
Fe1 N3 1.970(4) . ?
Fe1 N4 1.928(4) . ?
O1 C12 1.311(5) . ?
O2 H2 0.8400 . ?
O2 C13 1.368(5) . ?
O3 C32 1.320(5) . ?
O4 H4 0.8400 . ?
O4 C31 1.368(6) . ?
N1 C1 1.325(5) . ?
N1 C5 1.361(6) . ?
N2 C6 1.419(6) . ?
N2 C10 1.301(5) . ?
N3 C17 1.331(6) . ?
N3 C21 1.377(6) . ?
N4 C22 1.440(6) . ?
N4 C26 1.277(6) . ?
C1 H1 0.9500 . ?
C1 C2 1.408(6) . ?
C2 H2A 0.9500 . ?
C2 C3 1.329(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.422(7) . ?
C4 C5 1.406(6) . ?
C4 C9 1.388(7) . ?
C5 C6 1.422(6) . ?
C6 C7 1.355(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.419(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.360(7) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.423(6) . ?
C11 C12 1.409(6) . ?
C11 C16 1.423(6) . ?
C12 C13 1.413(6) . ?
C13 C14 1.374(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.384(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.367(7) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.390(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.356(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.410(7) . ?
C20 C21 1.413(6) . ?
C20 C25 1.402(7) . ?
C21 C22 1.392(7) . ?
C22 C23 1.357(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.417(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.365(7) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C26 C27 1.425(6) . ?
C27 C28 1.414(6) . ?
C27 C32 1.413(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.367(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.401(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.371(7) . ?
C31 C32 1.408(6) . ?
N5 C33 1.132(7) . ?
C33 C34 1.440(9) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
N6 C35 1.136(8) . ?
C35 C36 1.431(9) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
B1 F00A 1.346(10) . ?
B1 F00F 1.393(10) . ?
B1 F00P 1.374(8) . ?
B1 F005 1.369(12) . ?
B1 F0 1.327(19) . ?
B1 F00B 1.36(2) . ?
B1 F00G 1.39(2) . ?
B1 F00Q 1.367(15) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Fe1 O3 95.57(13) . . ?
O1 Fe1 N1 173.76(14) . . ?
O1 Fe1 N2 93.92(14) . . ?
O1 Fe1 N3 88.64(14) . . ?
O1 Fe1 N4 89.21(14) . . ?
O3 Fe1 N1 89.68(14) . . ?
O3 Fe1 N2 87.48(14) . . ?
O3 Fe1 N3 175.46(14) . . ?
O3 Fe1 N4 94.70(15) . . ?
N2 Fe1 N1 82.91(15) . . ?
N2 Fe1 N3 93.94(16) . . ?
N3 Fe1 N1 86.22(15) . . ?
N4 Fe1 N1 93.74(15) . . ?
N4 Fe1 N2 176.00(15) . . ?
N4 Fe1 N3 83.64(16) . . ?
C12 O1 Fe1 126.6(3) . . ?
C13 O2 H2 109.5 . . ?
C32 O3 Fe1 125.4(3) . . ?
C31 O4 H4 109.5 . . ?
C1 N1 Fe1 128.2(3) . . ?
C1 N1 C5 119.1(4) . . ?
C5 N1 Fe1 112.7(3) . . ?
C6 N2 Fe1 114.0(3) . . ?
C10 N2 Fe1 125.2(3) . . ?
C10 N2 C6 120.7(4) . . ?
C17 N3 Fe1 128.6(3) . . ?
C17 N3 C21 119.8(4) . . ?
C21 N3 Fe1 111.7(3) . . ?
C22 N4 Fe1 113.6(3) . . ?
C26 N4 Fe1 125.8(3) . . ?
C26 N4 C22 120.6(4) . . ?
N1 C1 H1 119.3 . . ?
N1 C1 C2 121.4(4) . . ?
C2 C1 H1 119.3 . . ?
C1 C2 H2A 119.9 . . ?
C3 C2 C1 120.3(4) . . ?
C3 C2 H2A 119.9 . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.5(5) . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 116.2(5) . . ?
C9 C4 C3 124.6(5) . . ?
C9 C4 C5 119.1(4) . . ?
N1 C5 C4 122.5(4) . . ?
N1 C5 C6 117.2(4) . . ?
C4 C5 C6 120.3(4) . . ?
N2 C6 C5 112.9(4) . . ?
C7 C6 N2 127.7(4) . . ?
C7 C6 C5 119.4(4) . . ?
C6 C7 H7 120.2 . . ?
C6 C7 C8 119.6(5) . . ?
C8 C7 H7 120.2 . . ?
C7 C8 H8 119.2 . . ?
C9 C8 C7 121.5(5) . . ?
C9 C8 H8 119.2 . . ?
C4 C9 H9 120.0 . . ?
C8 C9 C4 120.0(5) . . ?
C8 C9 H9 120.0 . . ?
N2 C10 H10 117.8 . . ?
N2 C10 C11 124.4(4) . . ?
C11 C10 H10 117.8 . . ?
C10 C11 C16 116.3(4) . . ?
C12 C11 C10 123.3(4) . . ?
C12 C11 C16 120.2(4) . . ?
O1 C12 C11 125.2(4) . . ?
O1 C12 C13 117.6(4) . . ?
C11 C12 C13 117.2(4) . . ?
O2 C13 C12 116.2(4) . . ?
O2 C13 C14 122.4(4) . . ?
C14 C13 C12 121.4(4) . . ?
C13 C14 H14 119.5 . . ?
C13 C14 C15 121.1(5) . . ?
C15 C14 H14 119.5 . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.7(4) . . ?
C16 C15 H15 120.1 . . ?
C11 C16 H16 119.8 . . ?
C15 C16 C11 120.4(5) . . ?
C15 C16 H16 119.8 . . ?
N3 C17 H17 119.0 . . ?
N3 C17 C18 122.0(5) . . ?
C18 C17 H17 119.0 . . ?
C17 C18 H18 120.2 . . ?
C19 C18 C17 119.6(5) . . ?
C19 C18 H18 120.2 . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C20 120.6(5) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 C21 117.3(5) . . ?
C25 C20 C19 124.4(5) . . ?
C25 C20 C21 118.2(5) . . ?
N3 C21 C20 120.7(4) . . ?
N3 C21 C22 118.3(4) . . ?
C22 C21 C20 121.0(5) . . ?
C21 C22 N4 112.6(4) . . ?
C23 C22 N4 127.4(4) . . ?
C23 C22 C21 120.1(4) . . ?
C22 C23 H23 120.3 . . ?
C22 C23 C24 119.5(5) . . ?
C24 C23 H23 120.3 . . ?
C23 C24 H24 119.4 . . ?
C25 C24 C23 121.3(5) . . ?
C25 C24 H24 119.4 . . ?
C20 C25 H25 120.0 . . ?
C24 C25 C20 119.9(5) . . ?
C24 C25 H25 120.0 . . ?
N4 C26 H26 117.3 . . ?
N4 C26 C27 125.4(4) . . ?
C27 C26 H26 117.3 . . ?
C28 C27 C26 117.6(4) . . ?
C32 C27 C26 123.0(4) . . ?
C32 C27 C28 119.4(4) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 C27 120.9(5) . . ?
C29 C28 H28 119.5 . . ?
C28 C29 H29 120.2 . . ?
C28 C29 C30 119.6(4) . . ?
C30 C29 H29 120.2 . . ?
C29 C30 H30 119.6 . . ?
C31 C30 C29 120.7(5) . . ?
C31 C30 H30 119.6 . . ?
O4 C31 C30 118.9(4) . . ?
O4 C31 C32 120.2(4) . . ?
C30 C31 C32 120.9(5) . . ?
O3 C32 C27 125.2(4) . . ?
O3 C32 C31 116.4(4) . . ?
C31 C32 C27 118.4(4) . . ?
N5 C33 C34 176.0(8) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N6 C35 C36 179.5(6) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
F00A B1 F00F 106.8(7) . . ?
F00A B1 F00P 111.9(7) . . ?
F00A B1 F005 112.9(10) . . ?
F00P B1 F00F 105.0(7) . . ?
F005 B1 F00F 110.1(9) . . ?
F005 B1 F00P 109.9(8) . . ?
F0 B1 F00B 114(2) . . ?
F0 B1 F00G 109(2) . . ?
F0 B1 F00Q 112.1(15) . . ?
F00B B1 F00G 105(2) . . ?
F00B B1 F00Q 111(2) . . ?
F00Q B1 F00G 105.9(17) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 O1 C12 C11 -0.2(6) . . . . ?
Fe1 O1 C12 C13 -179.7(3) . . . . ?
Fe1 O3 C32 C27 7.9(6) . . . . ?
Fe1 O3 C32 C31 -173.7(3) . . . . ?
Fe1 N1 C1 C2 -175.9(3) . . . . ?
Fe1 N1 C5 C4 174.9(3) . . . . ?
Fe1 N1 C5 C6 -4.6(5) . . . . ?
Fe1 N2 C6 C5 3.4(5) . . . . ?
Fe1 N2 C6 C7 -174.7(4) . . . . ?
Fe1 N2 C10 C11 10.4(6) . . . . ?
Fe1 N3 C17 C18 178.5(3) . . . . ?
Fe1 N3 C21 C20 -176.7(3) . . . . ?
Fe1 N3 C21 C22 4.2(5) . . . . ?
Fe1 N4 C22 C21 -4.0(4) . . . . ?
Fe1 N4 C22 C23 176.8(4) . . . . ?
Fe1 N4 C26 C27 1.5(6) . . . . ?
O1 Fe1 O3 C32 -97.4(3) . . . . ?
O1 C12 C13 O2 0.8(6) . . . . ?
O1 C12 C13 C14 -178.4(4) . . . . ?
O2 C13 C14 C15 -179.6(4) . . . . ?
O3 Fe1 O1 C12 -79.7(3) . . . . ?
O4 C31 C32 O3 0.9(6) . . . . ?
O4 C31 C32 C27 179.3(4) . . . . ?
N1 Fe1 O3 C32 86.0(3) . . . . ?
N1 C1 C2 C3 0.3(7) . . . . ?
N1 C5 C6 N2 0.9(6) . . . . ?
N1 C5 C6 C7 179.2(4) . . . . ?
N2 Fe1 O1 C12 8.2(3) . . . . ?
N2 Fe1 O3 C32 168.9(3) . . . . ?
N2 C6 C7 C8 178.7(4) . . . . ?
N2 C10 C11 C12 1.3(7) . . . . ?
N2 C10 C11 C16 175.8(4) . . . . ?
N3 Fe1 O1 C12 102.0(3) . . . . ?
N3 C17 C18 C19 -1.7(7) . . . . ?
N3 C21 C22 N4 -0.2(6) . . . . ?
N3 C21 C22 C23 179.1(4) . . . . ?
N4 Fe1 O1 C12 -174.3(3) . . . . ?
N4 Fe1 O3 C32 -7.7(3) . . . . ?
N4 C22 C23 C24 179.9(4) . . . . ?
N4 C26 C27 C28 175.7(4) . . . . ?
N4 C26 C27 C32 -3.6(7) . . . . ?
C1 N1 C5 C4 -3.1(6) . . . . ?
C1 N1 C5 C6 177.4(4) . . . . ?
C1 C2 C3 C4 -1.0(8) . . . . ?
C2 C3 C4 C5 -0.3(7) . . . . ?
C2 C3 C4 C9 -177.1(5) . . . . ?
C3 C4 C5 N1 2.4(7) . . . . ?
C3 C4 C5 C6 -178.2(4) . . . . ?
C3 C4 C9 C8 178.9(5) . . . . ?
C4 C5 C6 N2 -178.6(4) . . . . ?
C4 C5 C6 C7 -0.3(7) . . . . ?
C5 N1 C1 C2 1.7(7) . . . . ?
C5 C4 C9 C8 2.2(7) . . . . ?
C5 C6 C7 C8 0.7(7) . . . . ?
C6 N2 C10 C11 -173.0(4) . . . . ?
C6 C7 C8 C9 0.4(8) . . . . ?
C7 C8 C9 C4 -1.8(8) . . . . ?
C9 C4 C5 N1 179.4(4) . . . . ?
C9 C4 C5 C6 -1.1(7) . . . . ?
C10 N2 C6 C5 -173.6(4) . . . . ?
C10 N2 C6 C7 8.3(7) . . . . ?
C10 C11 C12 O1 -6.9(7) . . . . ?
C10 C11 C12 C13 172.6(4) . . . . ?
C10 C11 C16 C15 -174.9(4) . . . . ?
C11 C12 C13 O2 -178.7(4) . . . . ?
C11 C12 C13 C14 2.0(6) . . . . ?
C12 C11 C16 C15 -0.2(7) . . . . ?
C12 C13 C14 C15 -0.4(7) . . . . ?
C13 C14 C15 C16 -1.6(7) . . . . ?
C14 C15 C16 C11 1.9(7) . . . . ?
C16 C11 C12 O1 178.8(4) . . . . ?
C16 C11 C12 C13 -1.8(6) . . . . ?
C17 N3 C21 C20 2.1(6) . . . . ?
C17 N3 C21 C22 -177.0(4) . . . . ?
C17 C18 C19 C20 1.4(7) . . . . ?
C18 C19 C20 C21 0.5(7) . . . . ?
C18 C19 C20 C25 178.5(4) . . . . ?
C19 C20 C21 N3 -2.3(6) . . . . ?
C19 C20 C21 C22 176.8(4) . . . . ?
C19 C20 C25 C24 -176.0(4) . . . . ?
C20 C21 C22 N4 -179.4(4) . . . . ?
C20 C21 C22 C23 -0.1(7) . . . . ?
C21 N3 C17 C18 -0.1(7) . . . . ?
C21 C20 C25 C24 1.9(6) . . . . ?
C21 C22 C23 C24 0.7(7) . . . . ?
C22 N4 C26 C27 -175.8(4) . . . . ?
C22 C23 C24 C25 -0.1(7) . . . . ?
C23 C24 C25 C20 -1.3(7) . . . . ?
C25 C20 C21 N3 179.6(4) . . . . ?
C25 C20 C21 C22 -1.3(6) . . . . ?
C26 N4 C22 C21 173.6(4) . . . . ?
C26 N4 C22 C23 -5.6(7) . . . . ?
C26 C27 C28 C29 -179.8(4) . . . . ?
C26 C27 C32 O3 -1.5(7) . . . . ?
C26 C27 C32 C31 -179.8(4) . . . . ?
C27 C28 C29 C30 1.1(7) . . . . ?
C28 C27 C32 O3 179.2(4) . . . . ?
C28 C27 C32 C31 0.9(6) . . . . ?
C28 C29 C30 C31 -2.1(7) . . . . ?
C29 C30 C31 O4 -178.7(4) . . . . ?
C29 C30 C31 C32 2.6(7) . . . . ?
C30 C31 C32 O3 179.6(4) . . . . ?
C30 C31 C32 C27 -2.0(7) . . . . ?
C32 C27 C28 C29 -0.5(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_2_150K
_database_code_depnum_ccdc_archive 'CCDC 2376227'
loop_
_audit_author_name
_audit_author_address
'Jianfeng Wu'
;Northwestern Polytechnical University
China
;
_audit_update_record             
;
2024-11-16 deposited with the CCDC.	2024-11-21 downloaded from the CCDC.
;
_audit_creation_date             2024-06-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H22 Fe N4 O4, Cl O4, 2(C2 H3 N)'
_chemical_formula_sum            'C36 H28 Cl Fe N6 O8'
_chemical_formula_weight         763.94
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.759(3)
_cell_length_b                   11.931(4)
_cell_length_c                   15.722(5)
_cell_angle_alpha                109.164(8)
_cell_angle_beta                 104.656(7)
_cell_angle_gamma                92.625(9)
_cell_volume                     1656.2(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3105
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      25.04
_cell_measurement_theta_min      2.69
_shelx_estimated_absorpt_T_max   0.894
_shelx_estimated_absorpt_T_min   0.884
_exptl_absorpt_coefficient_mu    0.601
_exptl_absorpt_correction_T_max  0.892
_exptl_absorpt_correction_T_min  0.881
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'multi-scan was used for absorption correction. wR2(int) was 0.0979 before and 0.0508 after correction. The Ratio of minimum to maximum transmission is 0.8290. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             786
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1233
_diffrn_reflns_av_unetI/netI     0.1205
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22922
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.178
_diffrn_reflns_theta_max         25.178
_diffrn_reflns_theta_min         2.241
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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                3489
_reflns_number_total             5868
_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       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.588
_refine_diff_density_min         -0.575
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     473
_refine_ls_number_reflns         5868
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1277
_refine_ls_R_factor_gt           0.0730
_refine_ls_restrained_S_all      1.047
_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)+(0.1054P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1734
_refine_ls_wR_factor_ref         0.2054
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2A), C3(H3), C7(H7), C8(H8), C9(H9), C10(H10), C14(H14), C15(H15),
  C16(H16), C17(H17), C18(H18), C19(H19), C23(H23), C24(H24), C25(H25),
 C26(H26), C28(H28), C29(H29), C30(H30)
2.b Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C36(H36A,H36B,H36C)
2.c Idealised tetrahedral OH refined as rotating group:
 O2(H2), O4(H4)
;
_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 0.53393(8) 0.58964(7) 0.31963(5) 0.0186(2) Uani 1 1 d . . . . .
O1 O 0.4664(4) 0.6946(3) 0.4126(2) 0.0215(9) Uani 1 1 d . . . . .
O2 O 0.3970(4) 0.8231(4) 0.5628(3) 0.0316(10) Uani 1 1 d . . . . .
H2 H 0.381295 0.875226 0.608962 0.047 Uiso 1 1 calc R U . . .
O3 O 0.3547(4) 0.5015(3) 0.2464(2) 0.0237(9) Uani 1 1 d . . . . .
O4 O 0.1054(4) 0.3912(4) 0.1173(3) 0.0361(11) Uani 1 1 d . . . . .
H4 H 0.134661 0.465137 0.139171 0.054 Uiso 1 1 calc R U . . .
N1 N 0.6212(5) 0.4928(4) 0.2250(3) 0.0205(10) Uani 1 1 d . . . . .
N2 N 0.5035(5) 0.6863(4) 0.2407(3) 0.0210(10) Uani 1 1 d . . . . .
N3 N 0.7290(5) 0.6710(4) 0.3922(3) 0.0215(10) Uani 1 1 d . . . . .
N4 N 0.5748(5) 0.4907(4) 0.3959(3) 0.0215(10) Uani 1 1 d . . . . .
C1 C 0.6753(6) 0.3910(5) 0.2185(4) 0.0253(13) Uani 1 1 d . . . . .
H1 H 0.668339 0.354405 0.262891 0.030 Uiso 1 1 calc R U . . .
C2 C 0.7414(7) 0.3354(6) 0.1505(4) 0.0336(15) Uani 1 1 d . . . . .
H2A H 0.777451 0.262261 0.148463 0.040 Uiso 1 1 calc R U . . .
C3 C 0.7540(6) 0.3859(6) 0.0874(4) 0.0304(14) Uani 1 1 d . . . . .
H3 H 0.801731 0.349778 0.041744 0.037 Uiso 1 1 calc R U . . .
C4 C 0.6964(6) 0.4925(5) 0.0891(4) 0.0251(13) Uani 1 1 d . . . . .
C5 C 0.6291(6) 0.5417(5) 0.1589(4) 0.0212(12) Uani 1 1 d . . . . .
C6 C 0.5634(6) 0.6472(5) 0.1650(4) 0.0215(12) Uani 1 1 d . . . . .
C7 C 0.5686(6) 0.7013(6) 0.1001(4) 0.0307(14) Uani 1 1 d . . . . .
H7 H 0.526574 0.772185 0.102953 0.037 Uiso 1 1 calc R U . . .
C8 C 0.6356(7) 0.6515(6) 0.0306(4) 0.0361(16) Uani 1 1 d . . . . .
H8 H 0.638110 0.689388 -0.013648 0.043 Uiso 1 1 calc R U . . .
C9 C 0.6973(6) 0.5505(6) 0.0242(4) 0.0324(15) Uani 1 1 d . . . . .
H9 H 0.741446 0.518634 -0.024329 0.039 Uiso 1 1 calc R U . . .
C10 C 0.4292(6) 0.7745(5) 0.2502(4) 0.0221(12) Uani 1 1 d . . . . .
H10 H 0.406236 0.805322 0.200599 0.027 Uiso 1 1 calc R U . . .
C11 C 0.3793(6) 0.8287(5) 0.3303(4) 0.0243(13) Uani 1 1 d . . . . .
C12 C 0.4063(5) 0.7901(5) 0.4074(4) 0.0204(12) Uani 1 1 d . . . . .
C13 C 0.3648(5) 0.8601(5) 0.4863(4) 0.0202(12) Uani 1 1 d . . . . .
C14 C 0.2984(6) 0.9583(5) 0.4870(4) 0.0255(13) Uani 1 1 d . . . . .
H14 H 0.272655 1.003461 0.541299 0.031 Uiso 1 1 calc R U . . .
C15 C 0.2683(7) 0.9928(5) 0.4087(4) 0.0332(15) Uani 1 1 d . . . . .
H15 H 0.219468 1.059902 0.408850 0.040 Uiso 1 1 calc R U . . .
C16 C 0.3088(6) 0.9301(5) 0.3316(4) 0.0278(14) Uani 1 1 d . . . . .
H16 H 0.289681 0.954523 0.278472 0.033 Uiso 1 1 calc R U . . .
C17 C 0.8029(6) 0.7588(5) 0.3817(4) 0.0277(14) Uani 1 1 d . . . . .
H17 H 0.761303 0.788379 0.333245 0.033 Uiso 1 1 calc R U . . .
C18 C 0.9403(6) 0.8090(6) 0.4400(4) 0.0311(14) Uani 1 1 d . . . . .
H18 H 0.991446 0.871053 0.430141 0.037 Uiso 1 1 calc R U . . .
C19 C 1.0011(6) 0.7704(5) 0.5102(4) 0.0312(15) Uani 1 1 d . . . . .
H19 H 1.093987 0.806391 0.550503 0.037 Uiso 1 1 calc R U . . .
C20 C 0.9271(6) 0.6763(5) 0.5242(4) 0.0251(13) Uani 1 1 d . . . . .
C21 C 0.7880(6) 0.6275(5) 0.4604(4) 0.0236(13) Uani 1 1 d . . . . .
C22 C 0.7094(6) 0.5282(5) 0.4659(4) 0.0221(13) Uani 1 1 d . . . . .
C23 C 0.7643(6) 0.4809(5) 0.5331(4) 0.0254(13) Uani 1 1 d . . . . .
H23 H 0.711861 0.414405 0.536751 0.030 Uiso 1 1 calc R U . . .
C24 C 0.9002(6) 0.5319(5) 0.5971(4) 0.0288(14) Uani 1 1 d . . . . .
H24 H 0.937387 0.499124 0.644328 0.035 Uiso 1 1 calc R U . . .
C25 C 0.9795(6) 0.6256(6) 0.5939(4) 0.0286(14) Uani 1 1 d . . . . .
H25 H 1.070461 0.657527 0.638453 0.034 Uiso 1 1 calc R U . . .
C26 C 0.4951(6) 0.3952(5) 0.3850(4) 0.0212(12) Uani 1 1 d . . . . .
H26 H 0.526642 0.355476 0.428320 0.025 Uiso 1 1 calc R U . . .
C27 C 0.3633(6) 0.3439(5) 0.3133(4) 0.0220(12) Uani 1 1 d . . . . .
C28 C 0.2952(6) 0.2353(5) 0.3098(4) 0.0282(14) Uani 1 1 d . . . . .
H28 H 0.337385 0.199937 0.354314 0.034 Uiso 1 1 calc R U . . .
C29 C 0.1670(6) 0.1792(6) 0.2419(4) 0.0352(15) Uani 1 1 d . . . . .
H29 H 0.121477 0.105532 0.239311 0.042 Uiso 1 1 calc R U . . .
C30 C 0.1067(6) 0.2334(6) 0.1776(4) 0.0303(14) Uani 1 1 d . . . . .
H30 H 0.019768 0.195240 0.130349 0.036 Uiso 1 1 calc R U . . .
C31 C 0.1695(6) 0.3395(5) 0.1811(4) 0.0251(13) Uani 1 1 d . . . . .
C32 C 0.3006(6) 0.3994(5) 0.2488(4) 0.0219(12) Uani 1 1 d . . . . .
Cl1 Cl 0.25618(16) 0.97067(14) 0.75755(10) 0.0329(4) Uani 1 1 d . . . . .
O5 O 0.3672(7) 1.0121(5) 0.7277(4) 0.079(2) Uani 1 1 d . . . . .
O6 O 0.1281(7) 1.0032(6) 0.7115(4) 0.094(2) Uani 1 1 d . . . . .
O7 O 0.2475(6) 0.8451(4) 0.7295(4) 0.0668(16) Uani 1 1 d . . . . .
O8 O 0.2875(6) 1.0240(5) 0.8562(3) 0.0624(16) Uani 1 1 d . . . . .
N5 N 0.1098(7) 0.6300(6) 0.1240(5) 0.0596(18) Uani 1 1 d . . . . .
C33 C 0.0555(8) 0.7099(8) 0.1200(5) 0.051(2) Uani 1 1 d . . . . .
C34 C -0.0121(8) 0.8127(7) 0.1101(6) 0.065(2) Uani 1 1 d . . . . .
H34A H -0.083933 0.788467 0.048780 0.097 Uiso 1 1 calc R U . . .
H34B H 0.060505 0.875611 0.114705 0.097 Uiso 1 1 calc R U . . .
H34C H -0.058418 0.843219 0.159998 0.097 Uiso 1 1 calc R U . . .
N6 N 0.2911(8) 0.8974(7) 1.0669(5) 0.067(2) Uani 1 1 d . . . . .
C35 C 0.3418(8) 0.9897(7) 1.0760(5) 0.0449(18) Uani 1 1 d . . . . .
C36 C 0.4072(8) 1.1059(6) 1.0880(5) 0.0485(19) Uani 1 1 d . . . . .
H36A H 0.414267 1.107339 1.027251 0.073 Uiso 1 1 calc R U . . .
H36B H 0.503133 1.123475 1.132138 0.073 Uiso 1 1 calc R U . . .
H36C H 0.348878 1.166319 1.112690 0.073 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1 1.871(4) . ?
Fe1 O3 1.873(4) . ?
Fe1 N1 1.969(4) . ?
Fe1 N2 1.935(5) . ?
Fe1 N3 1.968(5) . ?
Fe1 N4 1.928(5) . ?
O1 C12 1.322(6) . ?
O2 H2 0.8400 . ?
O2 C13 1.383(6) . ?
O3 C32 1.321(7) . ?
O4 H4 0.8400 . ?
O4 C31 1.379(7) . ?
N1 C1 1.331(7) . ?
N1 C5 1.363(7) . ?
N2 C6 1.410(6) . ?
N2 C10 1.295(7) . ?
N3 C17 1.322(7) . ?
N3 C21 1.354(7) . ?
N4 C22 1.425(7) . ?
N4 C26 1.287(7) . ?
C1 H1 0.9500 . ?
C1 C2 1.386(7) . ?
C2 H2A 0.9500 . ?
C2 C3 1.346(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.409(8) . ?
C4 C5 1.399(7) . ?
C4 C9 1.409(8) . ?
C5 C6 1.425(8) . ?
C6 C7 1.383(8) . ?
C7 H7 0.9500 . ?
C7 C8 1.396(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.357(9) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.430(7) . ?
C11 C12 1.402(7) . ?
C11 C16 1.416(7) . ?
C12 C13 1.417(7) . ?
C13 C14 1.362(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.390(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.364(8) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.393(8) . ?
C18 H18 0.9500 . ?
C18 C19 1.346(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.413(8) . ?
C20 C21 1.429(8) . ?
C20 C25 1.417(8) . ?
C21 C22 1.420(8) . ?
C22 C23 1.361(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.411(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.353(9) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C26 C27 1.429(8) . ?
C27 C28 1.406(8) . ?
C27 C32 1.416(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.389(8) . ?
C29 H29 0.9500 . ?
C29 C30 1.397(8) . ?
C30 H30 0.9500 . ?
C30 C31 1.360(8) . ?
C31 C32 1.418(8) . ?
Cl1 O5 1.413(5) . ?
Cl1 O6 1.417(5) . ?
Cl1 O7 1.407(5) . ?
Cl1 O8 1.413(4) . ?
N5 C33 1.123(9) . ?
C33 C34 1.453(11) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
N6 C35 1.135(9) . ?
C35 C36 1.432(10) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Fe1 O3 95.64(16) . . ?
O1 Fe1 N1 174.01(18) . . ?
O1 Fe1 N2 94.18(17) . . ?
O1 Fe1 N3 88.44(17) . . ?
O1 Fe1 N4 88.74(16) . . ?
O3 Fe1 N1 89.62(17) . . ?
O3 Fe1 N2 87.06(17) . . ?
O3 Fe1 N3 175.50(17) . . ?
O3 Fe1 N4 94.72(18) . . ?
N2 Fe1 N1 83.22(18) . . ?
N2 Fe1 N3 94.55(19) . . ?
N3 Fe1 N1 86.41(18) . . ?
N4 Fe1 N1 93.68(18) . . ?
N4 Fe1 N2 176.42(18) . . ?
N4 Fe1 N3 83.44(19) . . ?
C12 O1 Fe1 125.9(3) . . ?
C13 O2 H2 109.5 . . ?
C32 O3 Fe1 126.0(3) . . ?
C31 O4 H4 109.5 . . ?
C1 N1 Fe1 129.6(4) . . ?
C1 N1 C5 117.1(5) . . ?
C5 N1 Fe1 113.3(3) . . ?
C6 N2 Fe1 113.4(3) . . ?
C10 N2 Fe1 125.4(4) . . ?
C10 N2 C6 121.1(5) . . ?
C17 N3 Fe1 128.2(4) . . ?
C17 N3 C21 119.6(5) . . ?
C21 N3 Fe1 112.2(4) . . ?
C22 N4 Fe1 114.1(4) . . ?
C26 N4 Fe1 125.6(4) . . ?
C26 N4 C22 120.3(5) . . ?
N1 C1 H1 118.3 . . ?
N1 C1 C2 123.5(6) . . ?
C2 C1 H1 118.3 . . ?
C1 C2 H2A 120.3 . . ?
C3 C2 C1 119.5(6) . . ?
C3 C2 H2A 120.3 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 119.9(5) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C9 125.0(5) . . ?
C5 C4 C3 117.0(5) . . ?
C5 C4 C9 118.0(5) . . ?
N1 C5 C4 123.0(5) . . ?
N1 C5 C6 115.5(5) . . ?
C4 C5 C6 121.5(5) . . ?
N2 C6 C5 114.2(5) . . ?
C7 C6 N2 127.5(5) . . ?
C7 C6 C5 118.2(5) . . ?
C6 C7 H7 120.0 . . ?
C6 C7 C8 119.9(6) . . ?
C8 C7 H7 120.0 . . ?
C7 C8 H8 119.0 . . ?
C9 C8 C7 122.0(6) . . ?
C9 C8 H8 119.0 . . ?
C4 C9 H9 119.8 . . ?
C8 C9 C4 120.4(5) . . ?
C8 C9 H9 119.8 . . ?
N2 C10 H10 117.7 . . ?
N2 C10 C11 124.6(5) . . ?
C11 C10 H10 117.7 . . ?
C12 C11 C10 122.6(5) . . ?
C12 C11 C16 120.7(5) . . ?
C16 C11 C10 116.6(5) . . ?
O1 C12 C11 125.9(5) . . ?
O1 C12 C13 117.6(5) . . ?
C11 C12 C13 116.6(5) . . ?
O2 C13 C12 115.7(5) . . ?
C14 C13 O2 122.2(5) . . ?
C14 C13 C12 122.1(5) . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.4(5) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 119.9(5) . . ?
C16 C15 H15 120.1 . . ?
C11 C16 H16 119.9 . . ?
C15 C16 C11 120.3(5) . . ?
C15 C16 H16 119.9 . . ?
N3 C17 H17 119.2 . . ?
N3 C17 C18 121.6(6) . . ?
C18 C17 H17 119.2 . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.6(6) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.1(6) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 C21 116.1(5) . . ?
C19 C20 C25 125.9(5) . . ?
C25 C20 C21 118.0(5) . . ?
N3 C21 C20 122.0(5) . . ?
N3 C21 C22 118.2(5) . . ?
C22 C21 C20 119.9(5) . . ?
C21 C22 N4 111.9(5) . . ?
C23 C22 N4 127.7(5) . . ?
C23 C22 C21 120.4(5) . . ?
C22 C23 H23 120.4 . . ?
C22 C23 C24 119.1(6) . . ?
C24 C23 H23 120.4 . . ?
C23 C24 H24 118.7 . . ?
C25 C24 C23 122.5(6) . . ?
C25 C24 H24 118.7 . . ?
C20 C25 H25 120.0 . . ?
C24 C25 C20 120.1(5) . . ?
C24 C25 H25 120.0 . . ?
N4 C26 H26 117.2 . . ?
N4 C26 C27 125.5(5) . . ?
C27 C26 H26 117.2 . . ?
C28 C27 C26 117.2(5) . . ?
C28 C27 C32 120.4(5) . . ?
C32 C27 C26 122.4(5) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 C27 120.8(6) . . ?
C29 C28 H28 119.6 . . ?
C28 C29 H29 120.8 . . ?
C28 C29 C30 118.5(6) . . ?
C30 C29 H29 120.8 . . ?
C29 C30 H30 119.2 . . ?
C31 C30 C29 121.5(6) . . ?
C31 C30 H30 119.2 . . ?
O4 C31 C32 118.4(5) . . ?
C30 C31 O4 119.8(5) . . ?
C30 C31 C32 121.8(5) . . ?
O3 C32 C27 125.4(5) . . ?
O3 C32 C31 117.7(5) . . ?
C27 C32 C31 116.9(5) . . ?
O5 Cl1 O6 107.0(4) . . ?
O5 Cl1 O8 109.4(3) . . ?
O7 Cl1 O5 107.5(4) . . ?
O7 Cl1 O6 110.4(4) . . ?
O7 Cl1 O8 111.1(3) . . ?
O8 Cl1 O6 111.3(3) . . ?
N5 C33 C34 176.7(9) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N6 C35 C36 179.4(10) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 O1 C12 C11 1.5(8) . . . . ?
Fe1 O1 C12 C13 -178.7(3) . . . . ?
Fe1 O3 C32 C27 6.1(7) . . . . ?
Fe1 O3 C32 C31 -173.4(4) . . . . ?
Fe1 N1 C1 C2 -176.2(4) . . . . ?
Fe1 N1 C5 C4 175.3(4) . . . . ?
Fe1 N1 C5 C6 -4.9(6) . . . . ?
Fe1 N2 C6 C5 2.5(6) . . . . ?
Fe1 N2 C6 C7 -175.3(5) . . . . ?
Fe1 N2 C10 C11 11.9(8) . . . . ?
Fe1 N3 C17 C18 178.9(4) . . . . ?
Fe1 N3 C21 C20 -177.6(4) . . . . ?
Fe1 N3 C21 C22 4.3(6) . . . . ?
Fe1 N4 C22 C21 -3.3(5) . . . . ?
Fe1 N4 C22 C23 176.2(4) . . . . ?
Fe1 N4 C26 C27 1.3(8) . . . . ?
O1 Fe1 O3 C32 -96.2(4) . . . . ?
O1 C12 C13 O2 2.4(7) . . . . ?
O1 C12 C13 C14 -178.1(5) . . . . ?
O2 C13 C14 C15 179.8(5) . . . . ?
O3 Fe1 O1 C12 -80.7(4) . . . . ?
O4 C31 C32 O3 -0.6(7) . . . . ?
O4 C31 C32 C27 179.8(5) . . . . ?
N1 Fe1 O3 C32 86.6(4) . . . . ?
N1 C1 C2 C3 0.7(9) . . . . ?
N1 C5 C6 N2 1.7(7) . . . . ?
N1 C5 C6 C7 179.7(5) . . . . ?
N2 Fe1 O1 C12 6.8(4) . . . . ?
N2 Fe1 O3 C32 169.9(4) . . . . ?
N2 C6 C7 C8 178.4(5) . . . . ?
N2 C10 C11 C12 -0.3(9) . . . . ?
N2 C10 C11 C16 175.4(5) . . . . ?
N3 Fe1 O1 C12 101.2(4) . . . . ?
N3 C17 C18 C19 -1.1(9) . . . . ?
N3 C21 C22 N4 -0.7(7) . . . . ?
N3 C21 C22 C23 179.8(5) . . . . ?
N4 Fe1 O1 C12 -175.3(4) . . . . ?
N4 Fe1 O3 C32 -7.0(4) . . . . ?
N4 C22 C23 C24 -179.4(5) . . . . ?
N4 C26 C27 C28 176.6(5) . . . . ?
N4 C26 C27 C32 -4.4(8) . . . . ?
C1 N1 C5 C4 -3.0(8) . . . . ?
C1 N1 C5 C6 176.8(5) . . . . ?
C1 C2 C3 C4 -1.9(9) . . . . ?
C2 C3 C4 C5 0.8(8) . . . . ?
C2 C3 C4 C9 -177.0(6) . . . . ?
C3 C4 C5 N1 1.7(8) . . . . ?
C3 C4 C5 C6 -178.0(5) . . . . ?
C3 C4 C9 C8 178.3(6) . . . . ?
C4 C5 C6 N2 -178.6(5) . . . . ?
C4 C5 C6 C7 -0.6(8) . . . . ?
C5 N1 C1 C2 1.8(8) . . . . ?
C5 C4 C9 C8 0.6(9) . . . . ?
C5 C6 C7 C8 0.7(8) . . . . ?
C6 N2 C10 C11 -172.3(5) . . . . ?
C6 C7 C8 C9 -0.2(9) . . . . ?
C7 C8 C9 C4 -0.5(10) . . . . ?
C9 C4 C5 N1 179.7(5) . . . . ?
C9 C4 C5 C6 0.0(8) . . . . ?
C10 N2 C6 C5 -173.8(5) . . . . ?
C10 N2 C6 C7 8.4(8) . . . . ?
C10 C11 C12 O1 -7.1(9) . . . . ?
C10 C11 C12 C13 173.1(5) . . . . ?
C10 C11 C16 C15 -174.7(5) . . . . ?
C11 C12 C13 O2 -177.7(5) . . . . ?
C11 C12 C13 C14 1.7(8) . . . . ?
C12 C11 C16 C15 1.1(9) . . . . ?
C12 C13 C14 C15 0.4(9) . . . . ?
C13 C14 C15 C16 -1.9(9) . . . . ?
C14 C15 C16 C11 1.1(9) . . . . ?
C16 C11 C12 O1 177.4(5) . . . . ?
C16 C11 C12 C13 -2.4(8) . . . . ?
C17 N3 C21 C20 2.1(8) . . . . ?
C17 N3 C21 C22 -176.1(5) . . . . ?
C17 C18 C19 C20 1.4(9) . . . . ?
C18 C19 C20 C21 -0.1(8) . . . . ?
C18 C19 C20 C25 178.7(5) . . . . ?
C19 C20 C21 N3 -1.7(8) . . . . ?
C19 C20 C21 C22 176.4(5) . . . . ?
C19 C20 C25 C24 -177.0(5) . . . . ?
C20 C21 C22 N4 -178.9(5) . . . . ?
C20 C21 C22 C23 1.6(8) . . . . ?
C21 N3 C17 C18 -0.7(8) . . . . ?
C21 C20 C25 C24 1.8(8) . . . . ?
C21 C22 C23 C24 0.1(8) . . . . ?
C22 N4 C26 C27 -175.3(5) . . . . ?
C22 C23 C24 C25 -0.8(8) . . . . ?
C23 C24 C25 C20 -0.1(8) . . . . ?
C25 C20 C21 N3 179.4(5) . . . . ?
C25 C20 C21 C22 -2.4(8) . . . . ?
C26 N4 C22 C21 173.7(5) . . . . ?
C26 N4 C22 C23 -6.8(8) . . . . ?
C26 C27 C28 C29 -179.6(5) . . . . ?
C26 C27 C32 O3 0.5(8) . . . . ?
C26 C27 C32 C31 -180.0(5) . . . . ?
C27 C28 C29 C30 -0.4(8) . . . . ?
C28 C27 C32 O3 179.5(5) . . . . ?
C28 C27 C32 C31 -1.0(7) . . . . ?
C28 C29 C30 C31 -0.8(9) . . . . ?
C29 C30 C31 O4 -178.8(5) . . . . ?
C29 C30 C31 C32 1.2(9) . . . . ?
C30 C31 C32 O3 179.3(5) . . . . ?
C30 C31 C32 C27 -0.2(8) . . . . ?
C32 C27 C28 C29 1.3(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_1_220K
# end Validation Reply Form

_database_code_depnum_ccdc_archive 'CCDC 2376229'
loop_
_audit_author_name
_audit_author_address
'Jianfeng Wu'
;Northwestern Polytechnical University
China
;
_audit_update_record             
;
2024-11-16 deposited with the CCDC.	2024-11-21 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_1_220K              
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: The crystal was at the spin transition temperature region, at this 
temperature the structure is probably in both LS and HS states, therefore, 
there are very large distortions in the structure, which gives very poor 
diffractions and large Rint value.
;
_vrf_PLAT020_1_220K              
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.275 Report
RESPONSE: The crystal was at the spin transition temperature region, at this 
temperature the structure is probably in both LS and HS states, therefore, 
there are very large distortions in the structure, which gives very poor 
diffractions and large Rint value.
;
_vrf_PLAT082_1_220K              
;
PROBLEM: High R1 Value ..................................       0.27 Report
RESPONSE: The crystal was at the spin transition temperature region, at this 
temperature the structure is probably in both LS and HS states, therefore, 
there are very large  distortions in the structure. As the model does not 
account for this type of disorder this is results in a high R1.
;
_vrf_PLAT084_1_220K              
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.56 Report
RESPONSE: The crystal was at the spin transition temperature region, at this 
temperature the structure is probably in both LS and HS states, therefore, 
there are very large  distortions in the structure. As the model does not 
account for this type of disorder this is results in a high wR2.
;
_vrf_PLAT341_1_220K              
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02109 Ang.  
RESPONSE: The crystals all showed strong distortion of LS and HS states. 
As the model does not account for this type of disorder this is results 
in low bond precision.
;
_vrf_PLAT413_1_220K              
;
PROBLEM: Short Inter XH3 .. XHn     H1BB     ..H1BB     .       1.95 Ang.  
RESPONSE: This is due to disorder in some of the solvents attached to the ligands.
;
_audit_creation_date             2024-11-14
_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        ?
_chemical_formula_moiety         'C32 H22 Fe N4 O4, B F4, 2(C2 H3 N)'
_chemical_formula_sum            'C36 H28 B F4 Fe N6 O4'
_chemical_formula_weight         751.30
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.8367(15)
_cell_length_b                   12.3022(18)
_cell_length_c                   15.802(2)
_cell_angle_alpha                110.103(4)
_cell_angle_beta                 106.164(4)
_cell_angle_gamma                90.677(4)
_cell_volume                     1712.5(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4002
_cell_measurement_temperature    220
_cell_measurement_theta_max      23.89
_cell_measurement_theta_min      2.66
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.512
_exptl_absorpt_correction_T_max  0.912
_exptl_absorpt_correction_T_min  0.903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'multi-scan was used for absorption correction. wR2(int) was 0.0979 before and 0.0508 after correction. The Ratio of minimum to maximum transmission is 0.8290. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             770
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2750
_diffrn_reflns_av_unetI/netI     0.2008
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.921
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20030
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.921
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.697
_diffrn_reflns_theta_min         1.775
_diffrn_ambient_temperature      220
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.921
_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                2893
_reflns_number_total             5986
_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       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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         1.194
_refine_diff_density_min         -1.610
_refine_diff_density_rms         0.273
_refine_ls_extinction_coef       21(3)
_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   1.767
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         5986
_refine_ls_number_restraints     94
_refine_ls_R_factor_all          0.3388
_refine_ls_R_factor_gt           0.2749
_refine_ls_restrained_S_all      1.765
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5210
_refine_ls_wR_factor_ref         0.5648
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Rigid bond restraints
 C16, C15
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 F4A, B2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C7, C6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 F2, B2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(F2A) \\sim Ueq, Uanis(F2) \\sim Ueq, Uanis(B2) \\sim Ueq, Uanis(F3) \\sim
Ueq, Uanis(F4) \\sim Ueq, Uanis(F8) \\sim Ueq, Uanis(F3A) \\sim Ueq, Uanis(F4A)
\\sim Ueq, Uanis(F8A) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(N7) \\sim Ueq, Uanis(C1A) \\sim Ueq, Uanis(C1B) \\sim Ueq, Uanis(C1C)
\\sim Ueq, Uanis(N6) \\sim Ueq, Uanis(C30) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: F2(0.66) F3(0.66) F4(0.66) F8(0.66) F2A(0.34) F3A(0.34) F4A(0.34)
 F8A(0.34)
5.a Riding coordinates:
 O2(H2), O4(H4)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2A), C3(H3), C8(H8), C7(H7), C6(H6), C17(H17), C18(H18), C19(H19),
  C23(H23), C24(H24), C25(H25), C10(H10), C14(H14), C15(H15), C16(H16),
 C26(H26), C28(H28), C29(H29), C30(H30)
5.c Naphthalene refined as free rotating group:
 N1(C1,C2,C3,C4,C5,C9,C8,C7,C6), N3(C17,C18,C19,C20,C21,C22,C23,C24,C25)
5.d Idealised Me refined as rotating group:
 C1D(H1DA,H1DB,H1DC), C1B(H1BA,H1BB,H1BC)
;
_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 0.4682(2) 0.41318(19) 0.68025(15) 0.1018(19) Uani 1 1 d . . . . .
O1 O 0.5414(10) 0.3039(9) 0.5911(7) 0.096(3) Uani 1 1 d . . . . .
O2 O 0.6160(13) 0.1817(11) 0.4443(9) 0.123(4) Uani 1 1 d . . . . .
H2 H 0.675056 0.157114 0.415722 0.184 Uiso 1 1 d R U . . .
O3 O 0.6483(12) 0.4972(11) 0.7545(7) 0.106(3) Uani 1 1 d . . . . .
O4 O 0.8986(14) 0.6043(14) 0.8811(9) 0.146(5) Uani 1 1 d . . . . .
H4 H 0.955890 0.564315 0.858149 0.218 Uiso 1 1 d R U . . .
N1 N 0.3830(8) 0.5124(8) 0.7811(5) 0.101(4) Uani 1 1 d G . . . .
C1 C 0.3277(10) 0.6174(8) 0.7875(6) 0.105(5) Uani 1 1 d G . . . .
H1 H 0.334739 0.653795 0.745171 0.126 Uiso 1 1 calc R U . . .
C2 C 0.2622(11) 0.6686(8) 0.8565(7) 0.134(7) Uani 1 1 d G . . . .
H2A H 0.224811 0.739665 0.860887 0.161 Uiso 1 1 calc R U . . .
C3 C 0.2518(11) 0.6148(8) 0.9192(7) 0.121(6) Uani 1 1 d G . . . .
H3 H 0.207454 0.649478 0.965842 0.146 Uiso 1 1 calc R U . . .
C4 C 0.3070(8) 0.5098(7) 0.9127(5) 0.116(6) Uani 1 1 d G . . . .
C5 C 0.3726(7) 0.4586(6) 0.8437(4) 0.102(5) Uani 1 1 d G . . . .
C9 C 0.4278(9) 0.3535(7) 0.8373(6) 0.130(8) Uani 1 1 d G . . . .
C8 C 0.4175(11) 0.2997(7) 0.8999(7) 0.110(5) Uani 1 1 d G . . . .
H8 H 0.454828 0.228713 0.895552 0.132 Uiso 1 1 calc R U . . .
C7 C 0.3519(12) 0.3510(9) 0.9689(7) 0.144(7) Uani 1 1 d G U . . .
H7 H 0.344902 0.314579 1.011269 0.173 Uiso 1 1 calc R U . . .
C6 C 0.2967(11) 0.4560(9) 0.9754(6) 0.130(7) Uani 1 1 d G U . . .
H6 H 0.252329 0.490636 1.022035 0.155 Uiso 1 1 calc R U . . .
N2 N 0.4854(11) 0.3144(12) 0.7529(8) 0.097(4) Uani 1 1 d . . . . .
N3 N 0.2716(8) 0.3400(8) 0.6028(5) 0.105(4) Uani 1 1 d G . . . .
C17 C 0.1941(12) 0.2474(9) 0.6066(7) 0.143(8) Uani 1 1 d G . . . .
H17 H 0.232045 0.215569 0.653157 0.172 Uiso 1 1 calc R U . . .
C18 C 0.0606(12) 0.2020(8) 0.5414(8) 0.143(8) Uani 1 1 d G . . . .
H18 H 0.008162 0.139377 0.543990 0.172 Uiso 1 1 calc R U . . .
C19 C 0.0045(9) 0.2491(8) 0.4725(8) 0.182(13) Uani 1 1 d G . . . .
H19 H -0.085847 0.218313 0.428495 0.218 Uiso 1 1 calc R U . . .
C20 C 0.0820(7) 0.3416(7) 0.4688(5) 0.177(13) Uani 1 1 d G . . . .
C21 C 0.2155(6) 0.3871(7) 0.5339(5) 0.097(5) Uani 1 1 d G . . . .
C22 C 0.2930(8) 0.4796(7) 0.5301(6) 0.112(6) Uani 1 1 d G . . . .
C23 C 0.2369(11) 0.5267(8) 0.4612(7) 0.100(5) Uani 1 1 d G . . . .
H23 H 0.289313 0.589271 0.458661 0.120 Uiso 1 1 calc R U . . .
C24 C 0.1034(11) 0.4812(9) 0.3961(7) 0.125(6) Uani 1 1 d G . . . .
H24 H 0.065432 0.513083 0.349492 0.150 Uiso 1 1 calc R U . . .
C25 C 0.0259(9) 0.3887(9) 0.3999(6) 0.154(9) Uani 1 1 d G . . . .
H25 H -0.064448 0.357955 0.355817 0.185 Uiso 1 1 calc R U . . .
N4 N 0.4315(16) 0.5187(13) 0.6052(9) 0.107(4) Uani 1 1 d . . . . .
C10 C 0.5530(18) 0.2212(14) 0.7468(10) 0.098(5) Uani 1 1 d . . . . .
H10 H 0.564180 0.189721 0.794472 0.118 Uiso 1 1 calc R U . . .
C11 C 0.611(2) 0.1656(17) 0.6698(12) 0.112(5) Uani 1 1 d . . . . .
C12 C 0.5935(13) 0.2089(15) 0.5989(11) 0.094(4) Uani 1 1 d . . . . .
C13 C 0.6423(19) 0.1365(14) 0.5146(13) 0.106(5) Uani 1 1 d . . . . .
C14 C 0.697(2) 0.0384(18) 0.5202(14) 0.116(6) Uani 1 1 d . . . . .
H14 H 0.714751 -0.011454 0.465056 0.139 Uiso 1 1 calc R U . . .
C15 C 0.729(2) 0.0043(18) 0.5898(17) 0.130(6) Uani 1 1 d . U . . .
H15 H 0.785154 -0.056769 0.590317 0.155 Uiso 1 1 calc R U . . .
C16 C 0.676(2) 0.0611(19) 0.6665(14) 0.147(8) Uani 1 1 d . U . . .
H16 H 0.684533 0.031042 0.714692 0.177 Uiso 1 1 calc R U . . .
C26 C 0.5018(17) 0.6041(18) 0.6168(11) 0.109(6) Uani 1 1 d . . . . .
H26 H 0.466758 0.642763 0.574595 0.131 Uiso 1 1 calc R U . . .
C27 C 0.6354(18) 0.6550(18) 0.6886(12) 0.110(5) Uani 1 1 d . . . . .
C28 C 0.709(2) 0.764(2) 0.6940(15) 0.137(7) Uani 1 1 d . . . . .
H28 H 0.670273 0.797004 0.648610 0.164 Uiso 1 1 calc R U . . .
C29 C 0.830(2) 0.8150(15) 0.7622(14) 0.121(6) Uani 1 1 d . . . . .
H29 H 0.872578 0.886698 0.767438 0.145 Uiso 1 1 calc R U . . .
C30 C 0.894(2) 0.7595(19) 0.8277(16) 0.130(6) Uani 1 1 d . U . . .
H30 H 0.981397 0.793129 0.874604 0.156 Uiso 1 1 calc R U . . .
C31 C 0.8292(19) 0.6602(15) 0.8214(11) 0.100(5) Uani 1 1 d . . . . .
C32 C 0.696(2) 0.598(2) 0.7521(13) 0.118(6) Uani 1 1 d . . . . .
F2 F 0.127(4) -0.010(3) 0.715(2) 0.219(11) Uani 0.66 1 d . U P A 1
F3 F 0.280(2) -0.1531(14) 0.7258(13) 0.159(7) Uani 0.66 1 d . U P A 1
F4 F 0.293(2) 0.023(2) 0.8522(13) 0.149(7) Uani 0.66 1 d . U P A 1
F8 F 0.360(3) 0.011(2) 0.725(2) 0.200(10) Uani 0.66 1 d . U P A 1
F2A F 0.366(4) 0.035(3) 0.833(2) 0.119(10) Uani 0.34 1 d . U P A 2
F3A F 0.248(6) -0.027(4) 0.673(4) 0.175(15) Uani 0.34 1 d . U P A 2
F4A F 0.217(7) 0.067(5) 0.741(4) 0.196(14) Uani 0.34 1 d . U P A 2
F8A F 0.120(4) -0.053(3) 0.764(3) 0.144(12) Uani 0.34 1 d . U P A 2
B2 B 0.258(4) -0.040(3) 0.754(2) 0.151(8) Uani 1 1 d . U . . .
N6 N -0.1073(19) 0.3649(16) 0.8692(13) 0.145(6) Uani 1 1 d . U . . .
C1C C -0.055(3) 0.284(2) 0.8657(17) 0.149(8) Uani 1 1 d . U . . .
C1D C 0.014(3) 0.170(2) 0.867(2) 0.185(11) Uani 1 1 d . . . . .
H1DA H 0.071521 0.151085 0.823981 0.278 Uiso 1 1 calc R U . . .
H1DB H -0.061323 0.106027 0.846158 0.278 Uiso 1 1 calc R U . . .
H1DC H 0.072756 0.181332 0.930077 0.278 Uiso 1 1 calc R U . . .
N7 N 0.718(3) 0.106(3) 0.9212(19) 0.211(10) Uani 1 1 d . U . . .
C1A C 0.675(3) 0.022(2) 0.9310(16) 0.142(7) Uani 1 1 d . U . . .
C1B C 0.605(3) -0.089(2) 0.931(2) 0.176(10) Uani 1 1 d . U . . .
H1BA H 0.558774 -0.140263 0.866374 0.263 Uiso 1 1 calc R U . . .
H1BB H 0.535456 -0.069456 0.964959 0.263 Uiso 1 1 calc R U . . .
H1BC H 0.677533 -0.127734 0.961565 0.263 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1 1.896(9) . ?
Fe1 O3 1.884(12) . ?
Fe1 N1 2.040(7) . ?
Fe1 N2 1.919(15) . ?
Fe1 N3 1.983(8) . ?
Fe1 N4 2.012(16) . ?
O1 C12 1.313(18) . ?
O2 H2 0.8303 . ?
O2 C13 1.37(2) . ?
O3 C32 1.33(2) . ?
O4 H4 0.8297 . ?
O4 C31 1.39(2) . ?
N1 C1 1.3900 . ?
N1 C5 1.3900 . ?
C1 H1 0.9400 . ?
C1 C2 1.3900 . ?
C2 H2A 0.9400 . ?
C2 C3 1.3900 . ?
C3 H3 0.9400 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C4 C6 1.3900 . ?
C5 C9 1.3900 . ?
C9 C8 1.3900 . ?
C9 N2 1.522(13) . ?
C8 H8 0.9400 . ?
C8 C7 1.3900 . ?
C7 H7 0.9400 . ?
C7 C6 1.3900 . ?
C6 H6 0.9400 . ?
N2 C10 1.32(2) . ?
N3 C17 1.3900 . ?
N3 C21 1.3900 . ?
C17 H17 0.9400 . ?
C17 C18 1.3900 . ?
C18 H18 0.9400 . ?
C18 C19 1.3900 . ?
C19 H19 0.9400 . ?
C19 C20 1.3900 . ?
C20 C21 1.3900 . ?
C20 C25 1.3900 . ?
C21 C22 1.3900 . ?
C22 C23 1.3900 . ?
C22 N4 1.479(16) . ?
C23 H23 0.9400 . ?
C23 C24 1.3900 . ?
C24 H24 0.9400 . ?
C24 C25 1.3900 . ?
C25 H25 0.9400 . ?
N4 C26 1.18(2) . ?
C10 H10 0.9400 . ?
C10 C11 1.45(2) . ?
C11 C12 1.37(2) . ?
C11 C16 1.44(3) . ?
C12 C13 1.53(2) . ?
C13 C14 1.35(3) . ?
C14 H14 0.9400 . ?
C14 C15 1.27(3) . ?
C15 H15 0.9400 . ?
C15 C16 1.41(3) . ?
C16 H16 0.9400 . ?
C26 H26 0.9400 . ?
C26 C27 1.44(2) . ?
C27 C28 1.48(3) . ?
C27 C32 1.42(3) . ?
C28 H28 0.9400 . ?
C28 C29 1.33(3) . ?
C29 H29 0.9400 . ?
C29 C30 1.44(3) . ?
C30 H30 0.9400 . ?
C30 C31 1.33(2) . ?
C31 C32 1.45(2) . ?
F2 B2 1.37(4) . ?
F3 B2 1.35(4) . ?
F4 B2 1.41(4) . ?
F8 B2 1.43(4) . ?
F2A B2 1.41(4) . ?
F3A F4A 1.38(7) . ?
F3A B2 1.32(5) . ?
F4A B2 1.44(6) . ?
F8A B2 1.42(5) . ?
N6 C1C 1.11(3) . ?
C1C C1D 1.57(4) . ?
C1D H1DA 0.9700 . ?
C1D H1DB 0.9700 . ?
C1D H1DC 0.9700 . ?
N7 C1A 1.18(3) . ?
C1A C1B 1.53(3) . ?
C1B H1BA 0.9700 . ?
C1B H1BB 0.9700 . ?
C1B H1BC 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Fe1 N1 172.3(4) . . ?
O1 Fe1 N2 91.1(5) . . ?
O1 Fe1 N3 89.9(4) . . ?
O1 Fe1 N4 92.6(5) . . ?
O3 Fe1 O1 93.9(4) . . ?
O3 Fe1 N1 89.1(4) . . ?
O3 Fe1 N2 92.0(5) . . ?
O3 Fe1 N3 174.3(5) . . ?
O3 Fe1 N4 91.7(6) . . ?
N2 Fe1 N1 81.7(4) . . ?
N2 Fe1 N3 92.2(4) . . ?
N2 Fe1 N4 174.6(5) . . ?
N3 Fe1 N1 87.6(3) . . ?
N3 Fe1 N4 83.9(5) . . ?
N4 Fe1 N1 94.4(4) . . ?
C12 O1 Fe1 125.8(9) . . ?
C13 O2 H2 105.1 . . ?
C32 O3 Fe1 124.1(12) . . ?
C31 O4 H4 109.5 . . ?
C1 N1 Fe1 127.6(4) . . ?
C1 N1 C5 120.0 . . ?
C5 N1 Fe1 112.2(4) . . ?
N1 C1 H1 120.0 . . ?
C2 C1 N1 120.0 . . ?
C2 C1 H1 120.0 . . ?
C1 C2 H2A 120.0 . . ?
C1 C2 C3 120.0 . . ?
C3 C2 H2A 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 C6 120.0 . . ?
C5 C4 C6 120.0 . . ?
C4 C5 N1 120.0 . . ?
C9 C5 N1 120.0 . . ?
C9 C5 C4 120.0 . . ?
C5 C9 C8 120.0 . . ?
C5 C9 N2 108.9(7) . . ?
C8 C9 N2 131.0(7) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 C9 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C7 H7 120.0 . . ?
C8 C7 C6 120.0 . . ?
C6 C7 H7 120.0 . . ?
C4 C6 H6 120.0 . . ?
C7 C6 C4 120.0 . . ?
C7 C6 H6 120.0 . . ?
C9 N2 Fe1 117.0(8) . . ?
C10 N2 Fe1 129.5(10) . . ?
C10 N2 C9 113.1(13) . . ?
C17 N3 Fe1 128.2(4) . . ?
C17 N3 C21 120.0 . . ?
C21 N3 Fe1 111.7(4) . . ?
N3 C17 H17 120.0 . . ?
C18 C17 N3 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 C25 120.0 . . ?
C21 C20 C19 120.0 . . ?
C21 C20 C25 120.0 . . ?
C20 C21 N3 120.0 . . ?
C22 C21 N3 120.0 . . ?
C22 C21 C20 120.0 . . ?
C21 C22 N4 113.1(8) . . ?
C23 C22 C21 120.0 . . ?
C23 C22 N4 126.9(8) . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.0 . . ?
C25 C24 H24 120.0 . . ?
C20 C25 H25 120.0 . . ?
C24 C25 C20 120.0 . . ?
C24 C25 H25 120.0 . . ?
C22 N4 Fe1 110.8(10) . . ?
C26 N4 Fe1 128.7(15) . . ?
C26 N4 C22 120.4(16) . . ?
N2 C10 H10 118.7 . . ?
N2 C10 C11 122.6(15) . . ?
C11 C10 H10 118.7 . . ?
C12 C11 C10 119.7(16) . . ?
C12 C11 C16 121.4(16) . . ?
C16 C11 C10 118.8(17) . . ?
O1 C12 C11 130.1(14) . . ?
O1 C12 C13 113.9(14) . . ?
C11 C12 C13 116.1(15) . . ?
O2 C13 C12 113.0(14) . . ?
C14 C13 O2 131.3(15) . . ?
C14 C13 C12 115.6(17) . . ?
C13 C14 H14 115.6 . . ?
C15 C14 C13 128.8(17) . . ?
C15 C14 H14 115.6 . . ?
C14 C15 H15 121.1 . . ?
C14 C15 C16 117.9(17) . . ?
C16 C15 H15 121.1 . . ?
C11 C16 H16 120.5 . . ?
C15 C16 C11 119(2) . . ?
C15 C16 H16 120.5 . . ?
N4 C26 H26 116.6 . . ?
N4 C26 C27 127(2) . . ?
C27 C26 H26 116.6 . . ?
C26 C27 C28 120(2) . . ?
C32 C27 C26 118.9(18) . . ?
C32 C27 C28 121.1(18) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 C27 121(2) . . ?
C29 C28 H28 119.5 . . ?
C28 C29 H29 120.4 . . ?
C28 C29 C30 119(2) . . ?
C30 C29 H29 120.4 . . ?
C29 C30 H30 120.2 . . ?
C31 C30 C29 120(2) . . ?
C31 C30 H30 120.2 . . ?
O4 C31 C32 115.3(17) . . ?
C30 C31 O4 118.2(18) . . ?
C30 C31 C32 126(2) . . ?
O3 C32 C27 129.3(17) . . ?
O3 C32 C31 118(2) . . ?
C27 C32 C31 112.6(19) . . ?
B2 F3A F4A 64(3) . . ?
F3A F4A B2 55(3) . . ?
F2 B2 F4 106(3) . . ?
F2 B2 F8 107(3) . . ?
F3 B2 F2 119(3) . . ?
F3 B2 F4 117(3) . . ?
F3 B2 F8 102(3) . . ?
F4 B2 F8 104(3) . . ?
F2A B2 F4A 84(3) . . ?
F2A B2 F8A 118(3) . . ?
F3A B2 F2A 116(4) . . ?
F3A B2 F4A 60(3) . . ?
F3A B2 F8A 110(4) . . ?
F8A B2 F4A 85(3) . . ?
N6 C1C C1D 176(3) . . ?
C1C C1D H1DA 109.5 . . ?
C1C C1D H1DB 109.5 . . ?
C1C C1D H1DC 109.5 . . ?
H1DA C1D H1DB 109.5 . . ?
H1DA C1D H1DC 109.5 . . ?
H1DB C1D H1DC 109.5 . . ?
N7 C1A C1B 172(3) . . ?
C1A C1B H1BA 109.5 . . ?
C1A C1B H1BB 109.5 . . ?
C1A C1B H1BC 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 O1 C12 C11 -1(2) . . . . ?
Fe1 O1 C12 C13 179.0(9) . . . . ?
Fe1 O3 C32 C27 -9(2) . . . . ?
Fe1 O3 C32 C31 172.5(10) . . . . ?
Fe1 N1 C1 C2 174.3(5) . . . . ?
Fe1 N1 C5 C4 -175.2(5) . . . . ?
Fe1 N1 C5 C9 4.8(4) . . . . ?
Fe1 N2 C10 C11 -10(2) . . . . ?
Fe1 N3 C17 C18 -175.2(5) . . . . ?
Fe1 N3 C21 C20 175.9(5) . . . . ?
Fe1 N3 C21 C22 -4.1(5) . . . . ?
Fe1 N4 C26 C27 1(2) . . . . ?
O1 Fe1 O3 C32 101.3(11) . . . . ?
O1 C12 C13 O2 -3.0(18) . . . . ?
O1 C12 C13 C14 179.6(14) . . . . ?
O2 C13 C14 C15 175(2) . . . . ?
O3 Fe1 O1 C12 85.3(11) . . . . ?
O4 C31 C32 O3 3(2) . . . . ?
O4 C31 C32 C27 -175.5(14) . . . . ?
N1 Fe1 O3 C32 -85.9(11) . . . . ?
N1 C1 C2 C3 0.0 . . . . ?
N1 C5 C9 C8 180.0 . . . . ?
N1 C5 C9 N2 -3.1(6) . . . . ?
C1 N1 C5 C4 0.0 . . . . ?
C1 N1 C5 C9 180.0 . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C2 C3 C4 C6 180.0 . . . . ?
C3 C4 C5 N1 0.0 . . . . ?
C3 C4 C5 C9 180.0 . . . . ?
C3 C4 C6 C7 180.0 . . . . ?
C4 C5 C9 C8 0.0 . . . . ?
C4 C5 C9 N2 176.9(6) . . . . ?
C5 N1 C1 C2 0.0 . . . . ?
C5 C4 C6 C7 0.0 . . . . ?
C5 C9 C8 C7 0.0 . . . . ?
C5 C9 N2 Fe1 -0.2(8) . . . . ?
C5 C9 N2 C10 173.6(9) . . . . ?
C9 C8 C7 C6 0.0 . . . . ?
C9 N2 C10 C11 177.0(13) . . . . ?
C8 C9 N2 Fe1 176.2(4) . . . . ?
C8 C9 N2 C10 -10.0(13) . . . . ?
C8 C7 C6 C4 0.0 . . . . ?
C6 C4 C5 N1 180.0 . . . . ?
C6 C4 C5 C9 0.0 . . . . ?
N2 Fe1 O1 C12 -6.7(10) . . . . ?
N2 Fe1 O3 C32 -167.5(11) . . . . ?
N2 C9 C8 C7 -176.1(8) . . . . ?
N2 C10 C11 C12 -1(2) . . . . ?
N2 C10 C11 C16 -177.0(16) . . . . ?
N3 Fe1 O1 C12 -98.9(10) . . . . ?
N3 C17 C18 C19 0.0 . . . . ?
N3 C21 C22 C23 180.0 . . . . ?
N3 C21 C22 N4 -1.0(7) . . . . ?
C17 N3 C21 C20 0.0 . . . . ?
C17 N3 C21 C22 180.0 . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C18 C19 C20 C21 0.0 . . . . ?
C18 C19 C20 C25 180.0 . . . . ?
C19 C20 C21 N3 0.0 . . . . ?
C19 C20 C21 C22 180.0 . . . . ?
C19 C20 C25 C24 180.0 . . . . ?
C20 C21 C22 C23 0.0 . . . . ?
C20 C21 C22 N4 179.0(7) . . . . ?
C21 N3 C17 C18 0.0 . . . . ?
C21 C20 C25 C24 0.0 . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C21 C22 N4 Fe1 5.4(8) . . . . ?
C21 C22 N4 C26 -172.1(11) . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C22 N4 C26 C27 177.6(12) . . . . ?
C23 C22 N4 Fe1 -175.6(3) . . . . ?
C23 C22 N4 C26 6.9(16) . . . . ?
C23 C24 C25 C20 0.0 . . . . ?
C25 C20 C21 N3 180.0 . . . . ?
C25 C20 C21 C22 0.0 . . . . ?
N4 Fe1 O1 C12 177.2(11) . . . . ?
N4 Fe1 O3 C32 8.5(11) . . . . ?
N4 C22 C23 C24 -178.9(8) . . . . ?
N4 C26 C27 C28 -179.2(15) . . . . ?
N4 C26 C27 C32 2(3) . . . . ?
C10 C11 C12 O1 7(3) . . . . ?
C10 C11 C12 C13 -173.1(15) . . . . ?
C10 C11 C16 C15 178.0(19) . . . . ?
C11 C12 C13 O2 177.0(14) . . . . ?
C11 C12 C13 C14 0(2) . . . . ?
C12 C11 C16 C15 2(3) . . . . ?
C12 C13 C14 C15 -9(3) . . . . ?
C13 C14 C15 C16 14(4) . . . . ?
C14 C15 C16 C11 -10(3) . . . . ?
C16 C11 C12 O1 -177.3(17) . . . . ?
C16 C11 C12 C13 3(2) . . . . ?
C26 C27 C28 C29 177.2(15) . . . . ?
C26 C27 C32 O3 2(3) . . . . ?
C26 C27 C32 C31 -179.1(13) . . . . ?
C27 C28 C29 C30 4(2) . . . . ?
C28 C27 C32 O3 -176.3(14) . . . . ?
C28 C27 C32 C31 2(2) . . . . ?
C28 C29 C30 C31 -3(3) . . . . ?
C29 C30 C31 O4 175.4(14) . . . . ?
C29 C30 C31 C32 1(3) . . . . ?
C30 C31 C32 O3 177.9(16) . . . . ?
C30 C31 C32 C27 -1(2) . . . . ?
C32 C27 C28 C29 -4(3) . . . . ?
F3A F4A B2 F2A 125(4) . . . . ?
F3A F4A B2 F8A -117(4) . . . . ?
F4A F3A B2 F2A -66(5) . . . . ?
F4A F3A B2 F8A 72(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_1_190K
_database_code_depnum_ccdc_archive 'CCDC 2376232'
loop_
_audit_author_name
_audit_author_address
'Jianfeng Wu'
;Northwestern Polytechnical University
China
;
_audit_update_record             
;
2024-11-16 deposited with the CCDC.	2024-11-21 downloaded from the CCDC.
;
_audit_creation_date             2024-06-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H22 Fe N4 O4, B F4, 2(C2 H3 N)'
_chemical_formula_sum            'C36 H28 B F4 Fe N6 O4'
_chemical_formula_weight         751.30
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.7833(15)
_cell_length_b                   11.9474(18)
_cell_length_c                   15.724(2)
_cell_angle_alpha                109.494(4)
_cell_angle_beta                 105.229(4)
_cell_angle_gamma                92.470(4)
_cell_volume                     1654.3(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6647
_cell_measurement_temperature    190.00
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      2.70
_shelx_estimated_absorpt_T_max   0.911
_shelx_estimated_absorpt_T_min   0.901
_exptl_absorpt_coefficient_mu    0.530
_exptl_absorpt_correction_T_max  0.909
_exptl_absorpt_correction_T_min  0.899
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'multi-scan was used for absorption correction. wR2(int) was 0.0979 before and 0.0508 after correction. The Ratio of minimum to maximum transmission is 0.8290. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             770
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0707
_diffrn_reflns_av_unetI/netI     0.0607
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25536
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.028
_diffrn_reflns_theta_max         25.028
_diffrn_reflns_theta_min         1.877
_diffrn_ambient_temperature      190.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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                4321
_reflns_number_total             5800
_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       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.547
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     510
_refine_ls_number_reflns         5800
_refine_ls_number_restraints     58
_refine_ls_R_factor_all          0.0838
_refine_ls_R_factor_gt           0.0599
_refine_ls_restrained_S_all      1.071
_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)+(0.0732P)²+2.2226P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1443
_refine_ls_wR_factor_ref         0.1577
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 F3-B1 \\sim F3A-B1
 with sigma of 0.02
 F4-B1 \\sim F4A-B1
 with sigma of 0.02
 F2-B1 \\sim F2A-B1
 with sigma of 0.02
 F1-B1 \\sim F1A-B1
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(F3A) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(B1) \\sim Ueq, Uanis(F2) \\sim
Ueq, Uanis(F1) \\sim Ueq, Uanis(F4) \\sim Ueq, Uanis(F1A) \\sim Ueq, Uanis(F2A)
\\sim Ueq, Uanis(F4A) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
4. Others
 Sof(F1A)=Sof(F3A)=Sof(F2A)=Sof(F4A)=1-FVAR(1)
 Sof(F3)=Sof(F2)=Sof(F1)=Sof(F4)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C26(H26), C1(H1), C23(H23), C14(H14), C24(H24), C25(H25), C9(H9),
 C28(H28), C17(H17), C7(H7), C29(H29), C3(H3), C2(H2A), C8(H8), C18(H18),
 C16(H16), C15(H15), C30(H30), C19(H19)
5.b Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C34(H34A,H34B,H34C)
5.c Idealised tetrahedral OH refined as rotating group:
 O2(H2), O4(H4)
;
_atom_sites_solution_hydrogens   geom
_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 0.46465(5) 0.41013(4) 0.67980(4) 0.02190(18) Uani 1 1 d . . . . .
O1 O 0.5320(3) 0.3038(2) 0.58694(17) 0.0273(6) Uani 1 1 d . . . . .
O3 O 0.6462(3) 0.4987(2) 0.75484(18) 0.0298(6) Uani 1 1 d . . . . .
O2 O 0.6065(3) 0.1781(2) 0.4380(2) 0.0382(7) Uani 1 1 d . . . . .
H2 H 0.620702 0.125652 0.391335 0.057 Uiso 1 1 calc R U . . .
O4 O 0.8957(3) 0.6089(3) 0.8853(2) 0.0437(8) Uani 1 1 d . . . . .
H4 H 0.867105 0.534765 0.863515 0.066 Uiso 1 1 calc R U . . .
N1 N 0.3781(3) 0.5086(3) 0.7755(2) 0.0257(7) Uani 1 1 d . . . . .
N2 N 0.4935(3) 0.3129(3) 0.7588(2) 0.0256(7) Uani 1 1 d . . . . .
N3 N 0.2678(3) 0.3290(3) 0.6057(2) 0.0287(7) Uani 1 1 d . . . . .
N4 N 0.4237(3) 0.5093(3) 0.6035(2) 0.0261(7) Uani 1 1 d . . . . .
F3 F 0.7097(11) -0.0229(13) 0.1476(5) 0.064(2) Uani 0.734(18) 1 d D U P A 1
C27 C 0.6361(4) 0.6546(3) 0.6874(3) 0.0269(8) Uani 1 1 d . . . . .
C21 C 0.2081(4) 0.3729(3) 0.5365(3) 0.0293(9) Uani 1 1 d . . . . .
C10 C 0.5652(4) 0.2229(3) 0.7479(3) 0.0276(8) Uani 1 1 d . . . . .
H10 H 0.585178 0.190072 0.796474 0.033 Uiso 1 1 calc R U . . .
C5 C 0.3703(4) 0.4584(3) 0.8408(3) 0.0276(8) Uani 1 1 d . . . . .
C26 C 0.5045(4) 0.6039(3) 0.6149(3) 0.0291(9) Uani 1 1 d . . . . .
H26 H 0.473853 0.643457 0.571371 0.035 Uiso 1 1 calc R U . . .
C32 C 0.6993(4) 0.6010(3) 0.7525(3) 0.0259(8) Uani 1 1 d . . . . .
C12 C 0.5920(4) 0.2089(3) 0.5917(3) 0.0255(8) Uani 1 1 d . . . . .
C1 C 0.3252(4) 0.6102(3) 0.7813(3) 0.0313(9) Uani 1 1 d . . . . .
H1 H 0.331772 0.646319 0.736778 0.038 Uiso 1 1 calc R U . . .
C11 C 0.6160(4) 0.1695(3) 0.6690(3) 0.0274(8) Uani 1 1 d . . . . .
C6 C 0.4325(4) 0.3517(3) 0.8346(3) 0.0272(8) Uani 1 1 d . . . . .
C22 C 0.2882(4) 0.4703(3) 0.5324(3) 0.0287(9) Uani 1 1 d . . . . .
F2 F 0.7549(11) 0.1531(6) 0.2695(8) 0.078(3) Uani 0.734(18) 1 d D U P A 1
C4 C 0.3033(4) 0.5089(4) 0.9110(3) 0.0347(10) Uani 1 1 d . . . . .
C13 C 0.6347(4) 0.1398(3) 0.5126(3) 0.0279(8) Uani 1 1 d . . . . .
C20 C 0.0718(4) 0.3232(4) 0.4719(3) 0.0344(10) Uani 1 1 d . . . . .
C23 C 0.2325(4) 0.5190(4) 0.4658(3) 0.0336(9) Uani 1 1 d . . . . .
H23 H 0.284710 0.586317 0.463518 0.040 Uiso 1 1 calc R U . . .
C31 C 0.8303(4) 0.6589(4) 0.8212(3) 0.0318(9) Uani 1 1 d . . . . .
C14 C 0.7007(4) 0.0416(3) 0.5126(3) 0.0342(9) Uani 1 1 d . . . . .
H14 H 0.729316 -0.002234 0.459080 0.041 Uiso 1 1 calc R U . . .
C24 C 0.0952(5) 0.4675(4) 0.3998(3) 0.0385(10) Uani 1 1 d . . . . .
H24 H 0.057342 0.500520 0.352769 0.046 Uiso 1 1 calc R U . . .
C25 C 0.0174(4) 0.3732(4) 0.4022(3) 0.0366(10) Uani 1 1 d . . . . .
H25 H -0.073717 0.340381 0.357189 0.044 Uiso 1 1 calc R U . . .
C9 C 0.3008(5) 0.4516(4) 0.9754(3) 0.0416(11) Uani 1 1 d . . . . .
H9 H 0.257480 0.484605 1.023982 0.050 Uiso 1 1 calc R U . . .
C28 C 0.7050(4) 0.7639(3) 0.6924(3) 0.0348(9) Uani 1 1 d . . . . .
H28 H 0.662843 0.800202 0.648355 0.042 Uiso 1 1 calc R U . . .
C17 C 0.1927(4) 0.2399(3) 0.6144(3) 0.0332(9) Uani 1 1 d . . . . .
H17 H 0.233992 0.210139 0.662935 0.040 Uiso 1 1 calc R U . . .
C7 C 0.4273(5) 0.2982(4) 0.8980(3) 0.0368(10) Uani 1 1 d . . . . .
H7 H 0.468672 0.226926 0.894798 0.044 Uiso 1 1 calc R U . . .
C29 C 0.8324(5) 0.8181(4) 0.7603(3) 0.0426(11) Uani 1 1 d . . . . .
H29 H 0.878484 0.891453 0.763020 0.051 Uiso 1 1 calc R U . . .
C3 C 0.2475(5) 0.6166(4) 0.9132(3) 0.0400(10) Uani 1 1 d . . . . .
H3 H 0.200976 0.653660 0.959256 0.048 Uiso 1 1 calc R U . . .
C2 C 0.2601(5) 0.6663(4) 0.8505(3) 0.0405(11) Uani 1 1 d . . . . .
H2A H 0.224776 0.739847 0.853050 0.049 Uiso 1 1 calc R U . . .
C8 C 0.3600(5) 0.3492(4) 0.9688(3) 0.0439(11) Uani 1 1 d . . . . .
H8 H 0.356076 0.311100 1.012517 0.053 Uiso 1 1 calc R U . . .
F1 F 0.6262(11) 0.0003(7) 0.2714(5) 0.086(3) Uani 0.734(18) 1 d D U P A 1
C18 C 0.0562(5) 0.1893(4) 0.5551(3) 0.0422(11) Uani 1 1 d . . . . .
H18 H 0.004508 0.126949 0.563902 0.051 Uiso 1 1 calc R U . . .
C16 C 0.6852(5) 0.0668(3) 0.6663(3) 0.0357(10) Uani 1 1 d . . . . .
H16 H 0.702667 0.041226 0.718794 0.043 Uiso 1 1 calc R U . . .
C15 C 0.7269(4) 0.0046(4) 0.5900(3) 0.0386(10) Uani 1 1 d . . . . .
H15 H 0.773495 -0.063690 0.589289 0.046 Uiso 1 1 calc R U . . .
C30 C 0.8937(4) 0.7657(4) 0.8247(3) 0.0386(10) Uani 1 1 d . . . . .
H30 H 0.981155 0.804291 0.872175 0.046 Uiso 1 1 calc R U . . .
C19 C -0.0037(4) 0.2292(4) 0.4842(3) 0.0407(11) Uani 1 1 d . . . . .
H19 H -0.096593 0.193631 0.442728 0.049 Uiso 1 1 calc R U . . .
N5 N 0.8905(6) 0.3656(5) 0.8729(4) 0.0776(15) Uani 1 1 d . . . . .
F4 F 0.8557(10) -0.0045(8) 0.2884(4) 0.109(4) Uani 0.734(18) 1 d D U P A 1
C36 C 0.5968(6) -0.1022(4) -0.0842(4) 0.0604(14) Uani 1 1 d . . . . .
H36A H 0.494407 -0.110541 -0.116301 0.091 Uiso 1 1 calc R U . . .
H36B H 0.609552 -0.107631 -0.021793 0.091 Uiso 1 1 calc R U . . .
H36C H 0.639015 -0.166439 -0.121654 0.091 Uiso 1 1 calc R U . . .
C33 C 0.9470(6) 0.2852(5) 0.8738(4) 0.0635(15) Uani 1 1 d . . . . .
C35 C 0.6663(6) 0.0122(5) -0.0735(4) 0.0573(14) Uani 1 1 d . . . . .
N6 N 0.7190(7) 0.1017(5) -0.0661(4) 0.0897(18) Uani 1 1 d . . . . .
B1 B 0.7379(6) 0.0327(5) 0.2420(4) 0.0447(13) Uani 1 1 d D U . . .
C34 C 1.0134(7) 0.1823(5) 0.8803(5) 0.087(2) Uani 1 1 d . . . . .
H34A H 1.054639 0.151397 0.827918 0.130 Uiso 1 1 calc R U . . .
H34B H 0.941657 0.119897 0.876891 0.130 Uiso 1 1 calc R U . . .
H34C H 1.089369 0.205309 0.940348 0.130 Uiso 1 1 calc R U . . .
F1A F 0.662(3) -0.022(4) 0.1475(15) 0.088(10) Uani 0.266(18) 1 d D U P A 2
F3A F 0.875(2) 0.056(3) 0.251(2) 0.138(11) Uani 0.266(18) 1 d D U P A 2
F2A F 0.699(3) 0.1429(16) 0.271(2) 0.086(9) Uani 0.266(18) 1 d D U P A 2
F4A F 0.703(3) -0.0200(19) 0.2944(15) 0.105(8) Uani 0.266(18) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1 1.876(2) . ?
Fe1 O3 1.889(3) . ?
Fe1 N1 1.985(3) . ?
Fe1 N2 1.944(3) . ?
Fe1 N3 1.978(3) . ?
Fe1 N4 1.934(3) . ?
O1 C12 1.314(4) . ?
O3 C32 1.322(4) . ?
O2 H2 0.8400 . ?
O2 C13 1.364(5) . ?
O4 H4 0.8400 . ?
O4 C31 1.371(5) . ?
N1 C5 1.367(5) . ?
N1 C1 1.325(5) . ?
N2 C10 1.298(5) . ?
N2 C6 1.421(5) . ?
N3 C21 1.368(5) . ?
N3 C17 1.333(5) . ?
N4 C26 1.284(5) . ?
N4 C22 1.430(5) . ?
F3 B1 1.354(9) . ?
C27 C26 1.423(5) . ?
C27 C32 1.407(5) . ?
C27 C28 1.413(5) . ?
C21 C22 1.404(5) . ?
C21 C20 1.407(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.420(5) . ?
C5 C6 1.422(5) . ?
C5 C4 1.407(5) . ?
C26 H26 0.9500 . ?
C32 C31 1.409(5) . ?
C12 C11 1.412(5) . ?
C12 C13 1.422(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.398(5) . ?
C11 C16 1.420(5) . ?
C6 C7 1.362(5) . ?
C22 C23 1.366(5) . ?
F2 B1 1.345(8) . ?
C4 C9 1.403(6) . ?
C4 C3 1.413(6) . ?
C13 C14 1.363(5) . ?
C20 C25 1.414(6) . ?
C20 C19 1.412(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.425(6) . ?
C31 C30 1.372(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.395(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.350(6) . ?
C25 H25 0.9500 . ?
C9 H9 0.9500 . ?
C9 C8 1.360(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.372(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.385(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.419(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.384(6) . ?
C3 H3 0.9500 . ?
C3 C2 1.338(6) . ?
C2 H2A 0.9500 . ?
C8 H8 0.9500 . ?
F1 B1 1.381(8) . ?
C18 H18 0.9500 . ?
C18 C19 1.360(6) . ?
C16 H16 0.9500 . ?
C16 C15 1.360(6) . ?
C15 H15 0.9500 . ?
C30 H30 0.9500 . ?
C19 H19 0.9500 . ?
N5 C33 1.131(7) . ?
F4 B1 1.370(7) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C36 C35 1.438(8) . ?
C33 C34 1.436(8) . ?
C35 N6 1.122(7) . ?
B1 F1A 1.386(19) . ?
B1 F3A 1.322(15) . ?
B1 F2A 1.350(16) . ?
B1 F4A 1.290(15) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Fe1 O3 95.46(11) . . ?
O1 Fe1 N1 174.07(12) . . ?
O1 Fe1 N2 93.92(12) . . ?
O1 Fe1 N3 88.70(12) . . ?
O1 Fe1 N4 89.23(11) . . ?
O3 Fe1 N1 89.51(12) . . ?
O3 Fe1 N2 87.41(12) . . ?
O3 Fe1 N3 175.40(12) . . ?
O3 Fe1 N4 94.78(12) . . ?
N2 Fe1 N1 83.05(13) . . ?
N2 Fe1 N3 94.26(13) . . ?
N3 Fe1 N1 86.45(12) . . ?
N4 Fe1 N1 93.58(12) . . ?
N4 Fe1 N2 175.98(13) . . ?
N4 Fe1 N3 83.31(13) . . ?
C12 O1 Fe1 126.7(2) . . ?
C32 O3 Fe1 125.3(2) . . ?
C13 O2 H2 109.5 . . ?
C31 O4 H4 109.5 . . ?
C5 N1 Fe1 112.6(2) . . ?
C1 N1 Fe1 129.0(3) . . ?
C1 N1 C5 118.4(3) . . ?
C10 N2 Fe1 125.0(3) . . ?
C10 N2 C6 121.2(3) . . ?
C6 N2 Fe1 113.8(2) . . ?
C21 N3 Fe1 112.3(3) . . ?
C17 N3 Fe1 128.6(3) . . ?
C17 N3 C21 119.1(3) . . ?
C26 N4 Fe1 125.3(3) . . ?
C26 N4 C22 121.2(3) . . ?
C22 N4 Fe1 113.4(2) . . ?
C32 C27 C26 123.3(3) . . ?
C32 C27 C28 119.5(4) . . ?
C28 C27 C26 117.1(4) . . ?
N3 C21 C22 117.3(3) . . ?
N3 C21 C20 121.7(4) . . ?
C22 C21 C20 120.9(4) . . ?
N2 C10 H10 117.5 . . ?
N2 C10 C11 125.1(3) . . ?
C11 C10 H10 117.5 . . ?
N1 C5 C6 117.0(3) . . ?
N1 C5 C4 122.0(3) . . ?
C4 C5 C6 121.0(4) . . ?
N4 C26 C27 125.5(4) . . ?
N4 C26 H26 117.3 . . ?
C27 C26 H26 117.3 . . ?
O3 C32 C27 125.3(3) . . ?
O3 C32 C31 116.2(3) . . ?
C27 C32 C31 118.5(3) . . ?
O1 C12 C11 125.1(3) . . ?
O1 C12 C13 117.5(3) . . ?
C11 C12 C13 117.4(3) . . ?
N1 C1 H1 118.8 . . ?
N1 C1 C2 122.4(4) . . ?
C2 C1 H1 118.8 . . ?
C10 C11 C16 117.3(3) . . ?
C12 C11 C10 123.0(3) . . ?
C12 C11 C16 119.5(3) . . ?
N2 C6 C5 113.3(3) . . ?
C7 C6 N2 127.5(4) . . ?
C7 C6 C5 119.2(4) . . ?
C21 C22 N4 113.3(3) . . ?
C23 C22 N4 126.9(4) . . ?
C23 C22 C21 119.7(4) . . ?
C5 C4 C3 117.1(4) . . ?
C9 C4 C5 118.2(4) . . ?
C9 C4 C3 124.6(4) . . ?
O2 C13 C12 116.1(3) . . ?
C14 C13 O2 122.6(4) . . ?
C14 C13 C12 121.3(4) . . ?
C21 C20 C25 118.5(4) . . ?
C21 C20 C19 117.0(4) . . ?
C19 C20 C25 124.5(4) . . ?
C22 C23 H23 120.4 . . ?
C22 C23 C24 119.2(4) . . ?
C24 C23 H23 120.4 . . ?
O4 C31 C32 120.1(3) . . ?
O4 C31 C30 119.3(4) . . ?
C30 C31 C32 120.5(4) . . ?
C13 C14 H14 119.5 . . ?
C13 C14 C15 121.0(4) . . ?
C15 C14 H14 119.5 . . ?
C23 C24 H24 119.1 . . ?
C25 C24 C23 121.8(4) . . ?
C25 C24 H24 119.1 . . ?
C20 C25 H25 120.1 . . ?
C24 C25 C20 119.8(4) . . ?
C24 C25 H25 120.1 . . ?
C4 C9 H9 119.8 . . ?
C8 C9 C4 120.5(4) . . ?
C8 C9 H9 119.8 . . ?
C27 C28 H28 119.7 . . ?
C29 C28 C27 120.5(4) . . ?
C29 C28 H28 119.7 . . ?
N3 C17 H17 119.0 . . ?
N3 C17 C18 122.1(4) . . ?
C18 C17 H17 119.0 . . ?
C6 C7 H7 120.1 . . ?
C6 C7 C8 119.7(4) . . ?
C8 C7 H7 120.1 . . ?
C28 C29 H29 120.1 . . ?
C28 C29 C30 119.8(4) . . ?
C30 C29 H29 120.1 . . ?
C4 C3 H3 120.0 . . ?
C2 C3 C4 119.9(4) . . ?
C2 C3 H3 120.0 . . ?
C1 C2 H2A 120.0 . . ?
C3 C2 C1 120.1(4) . . ?
C3 C2 H2A 120.0 . . ?
C9 C8 C7 121.4(4) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.8(4) . . ?
C19 C18 H18 120.1 . . ?
C11 C16 H16 119.4 . . ?
C15 C16 C11 121.1(4) . . ?
C15 C16 H16 119.4 . . ?
C14 C15 H15 120.2 . . ?
C16 C15 C14 119.6(4) . . ?
C16 C15 H15 120.2 . . ?
C31 C30 C29 121.1(4) . . ?
C31 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
C20 C19 H19 119.9 . . ?
C18 C19 C20 120.2(4) . . ?
C18 C19 H19 119.9 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
N5 C33 C34 175.6(7) . . ?
N6 C35 C36 179.1(7) . . ?
F3 B1 F1 110.2(6) . . ?
F3 B1 F4 109.9(7) . . ?
F2 B1 F3 113.2(9) . . ?
F2 B1 F1 106.6(6) . . ?
F2 B1 F4 110.6(7) . . ?
F4 B1 F1 106.0(6) . . ?
F3A B1 F1A 109.7(17) . . ?
F3A B1 F2A 103.3(15) . . ?
F2A B1 F1A 107(2) . . ?
F4A B1 F1A 113(2) . . ?
F4A B1 F3A 118.1(16) . . ?
F4A B1 F2A 105.2(18) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 O1 C12 C11 0.3(5) . . . . ?
Fe1 O1 C12 C13 179.6(2) . . . . ?
Fe1 O3 C32 C27 -6.8(5) . . . . ?
Fe1 O3 C32 C31 173.6(2) . . . . ?
Fe1 N1 C5 C6 4.4(4) . . . . ?
Fe1 N1 C5 C4 -175.4(3) . . . . ?
Fe1 N1 C1 C2 176.4(3) . . . . ?
Fe1 N2 C10 C11 -9.8(5) . . . . ?
Fe1 N2 C6 C5 -3.7(4) . . . . ?
Fe1 N2 C6 C7 175.7(3) . . . . ?
Fe1 N3 C21 C22 -3.9(4) . . . . ?
Fe1 N3 C21 C20 176.3(3) . . . . ?
Fe1 N3 C17 C18 -178.1(3) . . . . ?
Fe1 N4 C26 C27 -2.1(5) . . . . ?
Fe1 N4 C22 C21 4.1(4) . . . . ?
Fe1 N4 C22 C23 -177.2(3) . . . . ?
O1 Fe1 O3 C32 96.9(3) . . . . ?
O1 C12 C11 C10 6.0(6) . . . . ?
O1 C12 C11 C16 -178.5(4) . . . . ?
O1 C12 C13 O2 -1.1(5) . . . . ?
O1 C12 C13 C14 178.4(3) . . . . ?
O3 Fe1 O1 C12 80.3(3) . . . . ?
O3 C32 C31 O4 0.2(5) . . . . ?
O3 C32 C31 C30 -179.8(3) . . . . ?
O2 C13 C14 C15 -179.5(4) . . . . ?
O4 C31 C30 C29 178.9(4) . . . . ?
N1 Fe1 O3 C32 -86.4(3) . . . . ?
N1 C5 C6 N2 -0.5(5) . . . . ?
N1 C5 C6 C7 -179.9(3) . . . . ?
N1 C5 C4 C9 -179.7(4) . . . . ?
N1 C5 C4 C3 -1.8(6) . . . . ?
N1 C1 C2 C3 -1.0(7) . . . . ?
N2 Fe1 O1 C12 -7.5(3) . . . . ?
N2 Fe1 O3 C32 -169.5(3) . . . . ?
N2 C10 C11 C12 -0.7(6) . . . . ?
N2 C10 C11 C16 -176.3(4) . . . . ?
N2 C6 C7 C8 -179.2(4) . . . . ?
N3 Fe1 O1 C12 -101.7(3) . . . . ?
N3 C21 C22 N4 0.0(5) . . . . ?
N3 C21 C22 C23 -178.8(3) . . . . ?
N3 C21 C20 C25 -179.8(3) . . . . ?
N3 C21 C20 C19 2.7(5) . . . . ?
N3 C17 C18 C19 1.2(6) . . . . ?
N4 Fe1 O1 C12 175.0(3) . . . . ?
N4 Fe1 O3 C32 7.2(3) . . . . ?
N4 C22 C23 C24 179.7(3) . . . . ?
C27 C32 C31 O4 -179.5(3) . . . . ?
C27 C32 C31 C30 0.6(6) . . . . ?
C27 C28 C29 C30 -0.3(6) . . . . ?
C21 N3 C17 C18 0.6(6) . . . . ?
C21 C22 C23 C24 -1.7(5) . . . . ?
C21 C20 C25 C24 -1.0(6) . . . . ?
C21 C20 C19 C18 -0.8(6) . . . . ?
C10 N2 C6 C5 174.2(3) . . . . ?
C10 N2 C6 C7 -6.5(6) . . . . ?
C10 C11 C16 C15 174.7(4) . . . . ?
C5 N1 C1 C2 -1.0(6) . . . . ?
C5 C6 C7 C8 0.1(6) . . . . ?
C5 C4 C9 C8 -0.9(6) . . . . ?
C5 C4 C3 C2 -0.3(6) . . . . ?
C26 N4 C22 C21 -173.7(3) . . . . ?
C26 N4 C22 C23 5.0(6) . . . . ?
C26 C27 C32 O3 0.1(6) . . . . ?
C26 C27 C32 C31 179.7(3) . . . . ?
C26 C27 C28 C29 -179.9(4) . . . . ?
C32 C27 C26 N4 4.7(6) . . . . ?
C32 C27 C28 C29 -0.3(6) . . . . ?
C32 C31 C30 C29 -1.2(6) . . . . ?
C12 C11 C16 C15 -1.0(6) . . . . ?
C12 C13 C14 C15 0.9(6) . . . . ?
C1 N1 C5 C6 -177.8(3) . . . . ?
C1 N1 C5 C4 2.4(5) . . . . ?
C11 C12 C13 O2 178.2(3) . . . . ?
C11 C12 C13 C14 -2.2(5) . . . . ?
C11 C16 C15 C14 -0.3(6) . . . . ?
C6 N2 C10 C11 172.6(3) . . . . ?
C6 C5 C4 C9 0.6(6) . . . . ?
C6 C5 C4 C3 178.5(4) . . . . ?
C6 C7 C8 C9 -0.5(7) . . . . ?
C22 N4 C26 C27 175.5(3) . . . . ?
C22 C21 C20 C25 0.4(5) . . . . ?
C22 C21 C20 C19 -177.1(3) . . . . ?
C22 C23 C24 C25 1.2(6) . . . . ?
C4 C5 C6 N2 179.2(3) . . . . ?
C4 C5 C6 C7 -0.2(6) . . . . ?
C4 C9 C8 C7 0.9(7) . . . . ?
C4 C3 C2 C1 1.6(7) . . . . ?
C13 C12 C11 C10 -173.3(3) . . . . ?
C13 C12 C11 C16 2.2(5) . . . . ?
C13 C14 C15 C16 0.4(6) . . . . ?
C20 C21 C22 N4 179.8(3) . . . . ?
C20 C21 C22 C23 1.0(5) . . . . ?
C23 C24 C25 C20 0.2(6) . . . . ?
C25 C20 C19 C18 -178.1(4) . . . . ?
C9 C4 C3 C2 177.5(4) . . . . ?
C28 C27 C26 N4 -175.7(4) . . . . ?
C28 C27 C32 O3 -179.5(3) . . . . ?
C28 C27 C32 C31 0.1(5) . . . . ?
C28 C29 C30 C31 1.0(6) . . . . ?
C17 N3 C21 C22 177.1(3) . . . . ?
C17 N3 C21 C20 -2.7(5) . . . . ?
C17 C18 C19 C20 -1.1(6) . . . . ?
C3 C4 C9 C8 -178.6(4) . . . . ?
C19 C20 C25 C24 176.3(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_2_300K
_database_code_depnum_ccdc_archive 'CCDC 2376231'
loop_
_audit_author_name
_audit_author_address
'Jianfeng Wu'
;Northwestern Polytechnical University
China
;
_audit_update_record             
;
2024-11-16 deposited with the CCDC.	2024-11-21 downloaded from the CCDC.
;
_audit_creation_date             2024-06-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H22 Fe N4 O4, Cl O4, 2(C2 H3 N)'
_chemical_formula_sum            'C36 H28 Cl Fe N6 O8'
_chemical_formula_weight         763.94
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.7125(17)
_cell_length_b                   12.608(2)
_cell_length_c                   15.640(2)
_cell_angle_alpha                71.472(4)
_cell_angle_beta                 73.006(4)
_cell_angle_gamma                89.279(4)
_cell_volume                     1729.9(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5205
_cell_measurement_temperature    300.00
_cell_measurement_theta_max      24.92
_cell_measurement_theta_min      2.83
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.575
_exptl_absorpt_correction_T_max  0.897
_exptl_absorpt_correction_T_min  0.886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'multi-scan was used for absorption correction. wR2(int) was 0.0979 before and 0.0508 after correction. The Ratio of minimum to maximum transmission is 0.8290. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             786
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0620
_diffrn_reflns_av_unetI/netI     0.0526
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24600
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        25.153
_diffrn_reflns_theta_max         25.153
_diffrn_reflns_theta_min         2.235
_diffrn_ambient_temperature      300.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_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                4624
_reflns_number_total             5990
_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       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.551
_refine_diff_density_min         -0.782
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     510
_refine_ls_number_reflns         5990
_refine_ls_number_restraints     94
_refine_ls_R_factor_all          0.0846
_refine_ls_R_factor_gt           0.0645
_refine_ls_restrained_S_all      1.161
_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)+(0.1016P)²+1.5165P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1707
_refine_ls_wR_factor_ref         0.1882
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 Cl1-O6 \\sim Cl1-O2A
 with sigma of 0.02
 Cl1-O7 \\sim Cl1-O3A
 with sigma of 0.02
 Cl1-O5 \\sim Cl1-O1A
 with sigma of 0.02
 Cl1-O8 \\sim Cl1-O4A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C33) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C35)
\\sim Ueq, Uanis(N6) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms
of 0.02
Uanis(N5) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C34) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(O4A) \\sim Ueq, Uanis(O7) \\sim Ueq, Uanis(O6) \\sim Ueq, Uanis(O2A)
\\sim Ueq, Uanis(O8) \\sim Ueq, Uanis(O3A) \\sim Ueq, Uanis(O5) \\sim Ueq,
Uanis(O1A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O3A) \\sim Ueq, Uanis(Cl1) \\sim Ueq, Uanis(O6) \\sim Ueq, Uanis(O7)
\\sim Ueq, Uanis(O5) \\sim Ueq, Uanis(O8) \\sim Ueq, Uanis(O1A) \\sim Ueq,
Uanis(O4A) \\sim Ueq, Uanis(O2A) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(O6) \\sim Ueq, Uanis(Cl1) \\sim Ueq, Uanis(O7) \\sim Ueq, Uanis(O5) \\sim
Ueq, Uanis(O8) \\sim Ueq, Uanis(O1A) \\sim Ueq, Uanis(O4A) \\sim Ueq,
Uanis(O3A) \\sim Ueq, Uanis(O2A) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
4. Others
 Sof(O1A)=Sof(O2A)=Sof(O3A)=Sof(O4A)=1-FVAR(1)
 Sof(O5)=Sof(O6)=Sof(O7)=Sof(O8)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2A), C3(H3), C7(H7), C8(H8), C9(H9), C10(H10), C14(H14), C15(H15),
  C16(H16), C17(H17), C18(H18), C19(H19), C23(H23), C24(H24), C25(H25),
 C26(H26), C27(H27), C28(H28), C29(H29)
5.b Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C36(H36A,H36B,H36C)
5.c Idealised tetrahedral OH refined as rotating group:
 O2(H2), O4(H4)
;
_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 0.51800(5) 0.58440(4) 0.68435(4) 0.0439(2) Uani 1 1 d . . . . .
O1 O 0.4459(3) 0.7004(2) 0.6020(2) 0.0574(7) Uani 1 1 d . . . . .
O2 O 0.3545(4) 0.8196(3) 0.4598(2) 0.0722(9) Uani 1 1 d . . . . .
H2 H 0.342318 0.868655 0.414166 0.108 Uiso 1 1 calc R U . . .
O3 O 0.3401(3) 0.4923(2) 0.7515(2) 0.0556(7) Uani 1 1 d . . . . .
O4 O 0.0874(3) 0.3936(3) 0.8816(2) 0.0768(9) Uani 1 1 d . . . . .
H4 H 0.115238 0.460664 0.860241 0.115 Uiso 1 1 calc R U . . .
N1 N 0.6128(3) 0.4898(3) 0.7905(2) 0.0476(7) Uani 1 1 d . . . . .
N2 N 0.5129(3) 0.6900(3) 0.7663(2) 0.0474(7) Uani 1 1 d . . . . .
N3 N 0.7352(4) 0.6497(3) 0.5958(2) 0.0556(8) Uani 1 1 d . . . . .
N4 N 0.5759(3) 0.4758(3) 0.6034(2) 0.0485(7) Uani 1 1 d . . . . .
C1 C 0.6570(4) 0.3881(4) 0.8004(3) 0.0569(10) Uani 1 1 d . . . . .
H1 H 0.645415 0.352117 0.759187 0.068 Uiso 1 1 calc R U . . .
C2 C 0.7202(5) 0.3325(4) 0.8698(3) 0.0697(12) Uani 1 1 d . . . . .
H2A H 0.748431 0.260480 0.875197 0.084 Uiso 1 1 calc R U . . .
C3 C 0.7399(5) 0.3853(4) 0.9296(3) 0.0694(12) Uani 1 1 d . . . . .
H3 H 0.784318 0.350052 0.975158 0.083 Uiso 1 1 calc R U . . .
C4 C 0.6933(4) 0.4930(4) 0.9226(3) 0.0590(10) Uani 1 1 d . . . . .
C5 C 0.6280(4) 0.5427(3) 0.8511(3) 0.0488(9) Uani 1 1 d . . . . .
C6 C 0.5741(4) 0.6508(3) 0.8409(3) 0.0507(9) Uani 1 1 d . . . . .
C7 C 0.5889(5) 0.7042(4) 0.9014(3) 0.0679(12) Uani 1 1 d . . . . .
H7 H 0.555684 0.774888 0.895609 0.082 Uiso 1 1 calc R U . . .
C8 C 0.6537(6) 0.6541(5) 0.9725(3) 0.0753(13) Uani 1 1 d . . . . .
H8 H 0.662225 0.692279 1.013001 0.090 Uiso 1 1 calc R U . . .
C9 C 0.7037(5) 0.5517(4) 0.9829(3) 0.0724(13) Uani 1 1 d . . . . .
H9 H 0.745441 0.520051 1.030687 0.087 Uiso 1 1 calc R U . . .
C10 C 0.4556(5) 0.7864(3) 0.7516(3) 0.0559(10) Uani 1 1 d . . . . .
H10 H 0.451181 0.822892 0.795410 0.067 Uiso 1 1 calc R U . . .
C11 C 0.3999(4) 0.8409(3) 0.6764(3) 0.0531(9) Uani 1 1 d . . . . .
C12 C 0.3995(4) 0.7984(3) 0.6032(3) 0.0496(9) Uani 1 1 d . . . . .
C13 C 0.3491(4) 0.8630(3) 0.5297(3) 0.0531(9) Uani 1 1 d . . . . .
C14 C 0.2967(5) 0.9642(4) 0.5300(3) 0.0672(12) Uani 1 1 d . . . . .
H14 H 0.261766 1.005625 0.481178 0.081 Uiso 1 1 calc R U . . .
C15 C 0.2950(6) 1.0055(4) 0.6025(4) 0.0821(15) Uani 1 1 d . . . . .
H15 H 0.258531 1.074120 0.601989 0.098 Uiso 1 1 calc R U . . .
C16 C 0.3456(6) 0.9473(4) 0.6735(4) 0.0734(13) Uani 1 1 d . . . . .
H16 H 0.345340 0.976658 0.721068 0.088 Uiso 1 1 calc R U . . .
C17 C 0.8101(5) 0.7367(4) 0.5961(4) 0.0723(12) Uani 1 1 d . . . . .
H17 H 0.772210 0.769111 0.642768 0.087 Uiso 1 1 calc R U . . .
C18 C 0.9437(6) 0.7817(5) 0.5290(4) 0.0894(16) Uani 1 1 d . . . . .
H18 H 0.994466 0.841463 0.532396 0.107 Uiso 1 1 calc R U . . .
C19 C 0.9973(6) 0.7386(5) 0.4607(4) 0.0845(16) Uani 1 1 d . . . . .
H19 H 1.085529 0.769343 0.415436 0.101 Uiso 1 1 calc R U . . .
C20 C 0.9223(5) 0.6459(4) 0.4554(3) 0.0654(12) Uani 1 1 d . . . . .
C21 C 0.7900(4) 0.6032(3) 0.5267(3) 0.0542(10) Uani 1 1 d . . . . .
C22 C 0.7096(4) 0.5093(3) 0.5281(3) 0.0518(9) Uani 1 1 d . . . . .
C23 C 0.7615(5) 0.4617(4) 0.4589(3) 0.0652(11) Uani 1 1 d . . . . .
H23 H 0.709090 0.400604 0.458673 0.078 Uiso 1 1 calc R U . . .
C24 C 0.8935(6) 0.5046(5) 0.3882(3) 0.0789(15) Uani 1 1 d . . . . .
H24 H 0.928143 0.470982 0.341979 0.095 Uiso 1 1 calc R U . . .
C25 C 0.9708(5) 0.5937(5) 0.3861(3) 0.0812(16) Uani 1 1 d . . . . .
H25 H 1.057520 0.621067 0.338156 0.097 Uiso 1 1 calc R U . . .
C26 C 0.5039(4) 0.3815(3) 0.6205(3) 0.0536(9) Uani 1 1 d . . . . .
H26 H 0.542866 0.339056 0.581727 0.064 Uiso 1 1 calc R U . . .
C27 C 0.3114(5) 0.2314(4) 0.7000(3) 0.0678(12) Uani 1 1 d . . . . .
H27 H 0.361056 0.194061 0.659235 0.081 Uiso 1 1 calc R U . . .
C28 C 0.1848(6) 0.1841(4) 0.7644(4) 0.0742(13) Uani 1 1 d . . . . .
H28 H 0.147706 0.114727 0.767766 0.089 Uiso 1 1 calc R U . . .
C29 C 0.1088(5) 0.2379(4) 0.8260(3) 0.0679(12) Uani 1 1 d . . . . .
H29 H 0.020609 0.204915 0.870212 0.081 Uiso 1 1 calc R U . . .
C30 C 0.1639(4) 0.3407(4) 0.8220(3) 0.0571(10) Uani 1 1 d . . . . .
C31 C 0.2959(4) 0.3929(3) 0.7549(3) 0.0472(8) Uani 1 1 d . . . . .
C32 C 0.3716(4) 0.3373(3) 0.6924(3) 0.0515(9) Uani 1 1 d . . . . .
Cl1 Cl 0.27020(17) 0.95233(12) 0.24213(9) 0.0863(4) Uani 1 1 d D U . . .
O5 O 0.3894(10) 1.0212(7) 0.1665(6) 0.131(3) Uani 0.667(13) 1 d D U P A 1
O6 O 0.3303(11) 0.8444(7) 0.2701(6) 0.123(3) Uani 0.667(13) 1 d D U P A 1
O7 O 0.2293(12) 0.9834(7) 0.3219(6) 0.126(3) Uani 0.667(13) 1 d D U P A 1
O8 O 0.1567(10) 0.9387(8) 0.2089(7) 0.145(4) Uani 0.667(13) 1 d D U P A 1
O1A O 0.2914(19) 1.0354(11) 0.1537(8) 0.111(6) Uani 0.333(13) 1 d D U P A 2
O2A O 0.272(2) 0.8345(10) 0.2560(11) 0.104(5) Uani 0.333(13) 1 d D U P A 2
O3A O 0.312(2) 0.9976(13) 0.3009(11) 0.113(5) Uani 0.333(13) 1 d D U P A 2
O4A O 0.1163(18) 0.963(2) 0.267(2) 0.201(11) Uani 0.333(13) 1 d D U P A 2
N5 N 0.1013(9) 0.6278(7) 0.8554(7) 0.173(3) Uani 1 1 d . U . . .
C33 C 0.0549(8) 0.7088(8) 0.8427(7) 0.138(3) Uani 1 1 d . U . . .
C34 C -0.0010(11) 0.8140(8) 0.8424(11) 0.219(6) Uani 1 1 d . U . . .
H34A H -0.065524 0.830723 0.804551 0.329 Uiso 1 1 calc R U . . .
H34B H 0.077282 0.871872 0.816436 0.329 Uiso 1 1 calc R U . . .
H34C H -0.052471 0.810079 0.906039 0.329 Uiso 1 1 calc R U . . .
N6 N 0.7509(10) 0.1025(7) 1.0554(5) 0.157(3) Uani 1 1 d . U . . .
C35 C 0.7053(11) 0.0203(8) 1.0548(5) 0.123(2) Uani 1 1 d . U . . .
C36 C 0.6428(11) -0.0855(7) 1.0572(6) 0.146(3) Uani 1 1 d . U . . .
H36A H 0.706846 -0.110996 1.009607 0.219 Uiso 1 1 calc R U . . .
H36B H 0.551303 -0.074552 1.045296 0.219 Uiso 1 1 calc R U . . .
H36C H 0.629140 -0.140636 1.118417 0.219 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1 1.895(3) . ?
Fe1 O3 1.911(3) . ?
Fe1 N1 2.153(3) . ?
Fe1 N2 2.113(3) . ?
Fe1 N3 2.158(3) . ?
Fe1 N4 2.111(3) . ?
O1 C12 1.315(4) . ?
O2 H2 0.8200 . ?
O2 C13 1.358(5) . ?
O3 C31 1.310(4) . ?
O4 H4 0.8200 . ?
O4 C30 1.358(5) . ?
N1 C1 1.323(5) . ?
N1 C5 1.360(5) . ?
N2 C6 1.410(5) . ?
N2 C10 1.312(5) . ?
N3 C17 1.325(5) . ?
N3 C21 1.362(5) . ?
N4 C22 1.434(5) . ?
N4 C26 1.298(5) . ?
C1 H1 0.9300 . ?
C1 C2 1.392(6) . ?
C2 H2A 0.9300 . ?
C2 C3 1.364(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.407(7) . ?
C4 C5 1.416(5) . ?
C4 C9 1.395(6) . ?
C5 C6 1.431(6) . ?
C6 C7 1.363(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.409(7) . ?
C8 H8 0.9300 . ?
C8 C9 1.352(7) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.413(6) . ?
C11 C12 1.410(5) . ?
C11 C16 1.428(6) . ?
C12 C13 1.397(5) . ?
C13 C14 1.368(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.386(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.343(7) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.396(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.320(8) . ?
C19 H19 0.9300 . ?
C19 C20 1.422(7) . ?
C20 C21 1.407(6) . ?
C20 C25 1.407(7) . ?
C21 C22 1.417(6) . ?
C22 C23 1.368(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.402(7) . ?
C24 H24 0.9300 . ?
C24 C25 1.344(8) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C26 C32 1.415(6) . ?
C27 H27 0.9300 . ?
C27 C28 1.340(7) . ?
C27 C32 1.420(6) . ?
C28 H28 0.9300 . ?
C28 C29 1.387(7) . ?
C29 H29 0.9300 . ?
C29 C30 1.384(6) . ?
C30 C31 1.405(5) . ?
C31 C32 1.411(5) . ?
Cl1 O5 1.437(8) . ?
Cl1 O6 1.461(8) . ?
Cl1 O7 1.373(8) . ?
Cl1 O8 1.383(8) . ?
Cl1 O1A 1.404(11) . ?
Cl1 O2A 1.432(12) . ?
Cl1 O3A 1.379(12) . ?
Cl1 O4A 1.447(17) . ?
N5 C33 1.094(9) . ?
C33 C34 1.426(12) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
N6 C35 1.135(10) . ?
C35 C36 1.458(12) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Fe1 O3 97.38(13) . . ?
O1 Fe1 N1 164.25(12) . . ?
O1 Fe1 N2 88.24(11) . . ?
O1 Fe1 N3 89.27(13) . . ?
O1 Fe1 N4 100.40(11) . . ?
O3 Fe1 N1 90.21(12) . . ?
O3 Fe1 N2 101.91(12) . . ?
O3 Fe1 N3 164.39(12) . . ?
O3 Fe1 N4 88.12(12) . . ?
N1 Fe1 N3 86.93(12) . . ?
N2 Fe1 N1 76.66(12) . . ?
N2 Fe1 N3 92.37(13) . . ?
N4 Fe1 N1 93.60(12) . . ?
N4 Fe1 N2 165.90(12) . . ?
N4 Fe1 N3 76.76(13) . . ?
C12 O1 Fe1 134.5(2) . . ?
C13 O2 H2 109.5 . . ?
C31 O3 Fe1 132.5(2) . . ?
C30 O4 H4 109.5 . . ?
C1 N1 Fe1 126.0(3) . . ?
C1 N1 C5 118.9(3) . . ?
C5 N1 Fe1 115.0(2) . . ?
C6 N2 Fe1 116.2(2) . . ?
C10 N2 Fe1 123.6(3) . . ?
C10 N2 C6 120.2(3) . . ?
C17 N3 Fe1 126.4(3) . . ?
C17 N3 C21 118.6(4) . . ?
C21 N3 Fe1 114.5(3) . . ?
C22 N4 Fe1 115.3(2) . . ?
C26 N4 Fe1 124.8(3) . . ?
C26 N4 C22 119.8(3) . . ?
N1 C1 H1 118.5 . . ?
N1 C1 C2 123.1(4) . . ?
C2 C1 H1 118.5 . . ?
C1 C2 H2A 120.5 . . ?
C3 C2 C1 118.9(4) . . ?
C3 C2 H2A 120.5 . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.2(4) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 C5 117.1(4) . . ?
C9 C4 C3 124.3(4) . . ?
C9 C4 C5 118.6(4) . . ?
N1 C5 C4 121.7(4) . . ?
N1 C5 C6 117.6(3) . . ?
C4 C5 C6 120.7(4) . . ?
N2 C6 C5 114.4(3) . . ?
C7 C6 N2 127.7(4) . . ?
C7 C6 C5 117.9(4) . . ?
C6 C7 H7 119.5 . . ?
C6 C7 C8 121.1(5) . . ?
C8 C7 H7 119.5 . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.2(4) . . ?
C9 C8 H8 119.4 . . ?
C4 C9 H9 119.7 . . ?
C8 C9 C4 120.6(4) . . ?
C8 C9 H9 119.7 . . ?
N2 C10 H10 116.5 . . ?
N2 C10 C11 127.0(4) . . ?
C11 C10 H10 116.5 . . ?
C10 C11 C16 117.3(4) . . ?
C12 C11 C10 124.1(3) . . ?
C12 C11 C16 118.6(4) . . ?
O1 C12 C11 122.0(3) . . ?
O1 C12 C13 119.1(3) . . ?
C13 C12 C11 118.9(3) . . ?
O2 C13 C12 116.5(3) . . ?
O2 C13 C14 122.9(4) . . ?
C14 C13 C12 120.6(4) . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C15 120.6(4) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.7(4) . . ?
C16 C15 H15 119.7 . . ?
C11 C16 H16 119.7 . . ?
C15 C16 C11 120.6(4) . . ?
C15 C16 H16 119.7 . . ?
N3 C17 H17 118.7 . . ?
N3 C17 C18 122.6(5) . . ?
C18 C17 H17 118.7 . . ?
C17 C18 H18 120.3 . . ?
C19 C18 C17 119.5(5) . . ?
C19 C18 H18 120.3 . . ?
C18 C19 H19 119.5 . . ?
C18 C19 C20 121.0(5) . . ?
C20 C19 H19 119.5 . . ?
C21 C20 C19 116.5(5) . . ?
C25 C20 C19 125.3(5) . . ?
C25 C20 C21 118.3(5) . . ?
N3 C21 C20 121.8(4) . . ?
N3 C21 C22 118.0(3) . . ?
C20 C21 C22 120.2(4) . . ?
C21 C22 N4 114.4(3) . . ?
C23 C22 N4 126.5(4) . . ?
C23 C22 C21 119.1(4) . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.3(5) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 119.4 . . ?
C25 C24 C23 121.1(5) . . ?
C25 C24 H24 119.4 . . ?
C20 C25 H25 119.5 . . ?
C24 C25 C20 120.9(4) . . ?
C24 C25 H25 119.5 . . ?
N4 C26 H26 116.9 . . ?
N4 C26 C32 126.2(4) . . ?
C32 C26 H26 116.9 . . ?
C28 C27 H27 119.3 . . ?
C28 C27 C32 121.5(4) . . ?
C32 C27 H27 119.3 . . ?
C27 C28 H28 119.8 . . ?
C27 C28 C29 120.4(4) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.2(4) . . ?
C30 C29 H29 119.9 . . ?
O4 C30 C29 119.7(4) . . ?
O4 C30 C31 119.4(4) . . ?
C29 C30 C31 120.9(4) . . ?
O3 C31 C30 118.4(3) . . ?
O3 C31 C32 123.3(3) . . ?
C30 C31 C32 118.3(4) . . ?
C26 C32 C27 117.2(4) . . ?
C31 C32 C26 124.0(4) . . ?
C31 C32 C27 118.8(4) . . ?
O5 Cl1 O6 102.6(6) . . ?
O7 Cl1 O5 115.1(6) . . ?
O7 Cl1 O6 105.4(5) . . ?
O7 Cl1 O8 113.5(6) . . ?
O8 Cl1 O5 110.6(6) . . ?
O8 Cl1 O6 108.7(6) . . ?
O1A Cl1 O2A 124.0(9) . . ?
O1A Cl1 O4A 90.7(13) . . ?
O2A Cl1 O4A 100.7(13) . . ?
O3A Cl1 O1A 109.3(9) . . ?
O3A Cl1 O2A 120.9(10) . . ?
O3A Cl1 O4A 102.4(13) . . ?
N5 C33 C34 169.1(14) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N6 C35 C36 178.0(11) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 O1 C12 C11 2.2(6) . . . . ?
Fe1 O1 C12 C13 -178.3(3) . . . . ?
Fe1 O3 C31 C30 171.4(3) . . . . ?
Fe1 O3 C31 C32 -10.7(6) . . . . ?
Fe1 N1 C1 C2 178.7(3) . . . . ?
Fe1 N1 C5 C4 -177.7(3) . . . . ?
Fe1 N1 C5 C6 3.0(4) . . . . ?
Fe1 N2 C6 C5 -1.4(4) . . . . ?
Fe1 N2 C6 C7 177.5(3) . . . . ?
Fe1 N2 C10 C11 -5.8(6) . . . . ?
Fe1 N3 C17 C18 -172.3(4) . . . . ?
Fe1 N3 C21 C20 171.7(3) . . . . ?
Fe1 N3 C21 C22 -8.3(4) . . . . ?
Fe1 N4 C22 C21 6.9(4) . . . . ?
Fe1 N4 C22 C23 -171.2(3) . . . . ?
Fe1 N4 C26 C32 3.2(6) . . . . ?
O1 C12 C13 O2 -1.2(6) . . . . ?
O1 C12 C13 C14 178.4(4) . . . . ?
O2 C13 C14 C15 -179.2(4) . . . . ?
O3 Fe1 O1 C12 95.6(4) . . . . ?
O3 C31 C32 C26 0.9(6) . . . . ?
O3 C31 C32 C27 -177.8(4) . . . . ?
O4 C30 C31 O3 -0.7(6) . . . . ?
O4 C30 C31 C32 -178.6(4) . . . . ?
N1 Fe1 O1 C12 -22.6(7) . . . . ?
N1 C1 C2 C3 -1.1(7) . . . . ?
N1 C5 C6 N2 -1.1(5) . . . . ?
N1 C5 C6 C7 179.9(3) . . . . ?
N2 Fe1 O1 C12 -6.2(4) . . . . ?
N2 C6 C7 C8 -179.6(4) . . . . ?
N2 C10 C11 C12 -0.8(7) . . . . ?
N2 C10 C11 C16 -178.5(4) . . . . ?
N3 Fe1 O1 C12 -98.6(4) . . . . ?
N3 C17 C18 C19 1.8(8) . . . . ?
N3 C21 C22 N4 1.0(5) . . . . ?
N3 C21 C22 C23 179.3(3) . . . . ?
N4 Fe1 O1 C12 -175.0(4) . . . . ?
N4 C22 C23 C24 178.8(4) . . . . ?
N4 C26 C32 C27 -179.1(4) . . . . ?
N4 C26 C32 C31 2.3(6) . . . . ?
C1 N1 C5 C4 1.7(5) . . . . ?
C1 N1 C5 C6 -177.6(3) . . . . ?
C1 C2 C3 C4 1.7(7) . . . . ?
C2 C3 C4 C5 -0.8(6) . . . . ?
C2 C3 C4 C9 177.4(4) . . . . ?
C3 C4 C5 N1 -1.0(6) . . . . ?
C3 C4 C5 C6 178.3(4) . . . . ?
C3 C4 C9 C8 -178.7(5) . . . . ?
C4 C5 C6 N2 179.6(3) . . . . ?
C4 C5 C6 C7 0.6(6) . . . . ?
C5 N1 C1 C2 -0.6(6) . . . . ?
C5 C4 C9 C8 -0.6(7) . . . . ?
C5 C6 C7 C8 -0.7(6) . . . . ?
C6 N2 C10 C11 175.0(4) . . . . ?
C6 C7 C8 C9 0.2(8) . . . . ?
C7 C8 C9 C4 0.5(8) . . . . ?
C9 C4 C5 N1 -179.3(4) . . . . ?
C9 C4 C5 C6 0.0(6) . . . . ?
C10 N2 C6 C5 177.9(3) . . . . ?
C10 N2 C6 C7 -3.3(6) . . . . ?
C10 C11 C12 O1 3.3(6) . . . . ?
C10 C11 C12 C13 -176.3(4) . . . . ?
C10 C11 C16 C15 178.0(5) . . . . ?
C11 C12 C13 O2 178.4(4) . . . . ?
C11 C12 C13 C14 -2.1(6) . . . . ?
C12 C11 C16 C15 0.2(7) . . . . ?
C12 C13 C14 C15 1.2(7) . . . . ?
C13 C14 C15 C16 0.4(8) . . . . ?
C14 C15 C16 C11 -1.1(9) . . . . ?
C16 C11 C12 O1 -179.1(4) . . . . ?
C16 C11 C12 C13 1.4(6) . . . . ?
C17 N3 C21 C20 -0.9(6) . . . . ?
C17 N3 C21 C22 179.2(4) . . . . ?
C17 C18 C19 C20 -1.1(9) . . . . ?
C18 C19 C20 C21 -0.5(7) . . . . ?
C18 C19 C20 C25 -179.5(5) . . . . ?
C19 C20 C21 N3 1.5(6) . . . . ?
C19 C20 C21 C22 -178.6(4) . . . . ?
C19 C20 C25 C24 178.5(5) . . . . ?
C20 C21 C22 N4 -178.9(3) . . . . ?
C20 C21 C22 C23 -0.6(6) . . . . ?
C21 N3 C17 C18 -0.8(7) . . . . ?
C21 C20 C25 C24 -0.5(7) . . . . ?
C21 C22 C23 C24 0.7(6) . . . . ?
C22 N4 C26 C32 179.5(3) . . . . ?
C22 C23 C24 C25 -0.8(7) . . . . ?
C23 C24 C25 C20 0.6(7) . . . . ?
C25 C20 C21 N3 -179.4(4) . . . . ?
C25 C20 C21 C22 0.5(6) . . . . ?
C26 N4 C22 C21 -169.7(3) . . . . ?
C26 N4 C22 C23 12.2(6) . . . . ?
C27 C28 C29 C30 -0.6(7) . . . . ?
C28 C27 C32 C26 -178.4(4) . . . . ?
C28 C27 C32 C31 0.4(7) . . . . ?
C28 C29 C30 O4 178.9(4) . . . . ?
C28 C29 C30 C31 1.0(7) . . . . ?
C29 C30 C31 O3 177.2(4) . . . . ?
C29 C30 C31 C32 -0.8(6) . . . . ?
C30 C31 C32 C26 178.7(4) . . . . ?
C30 C31 C32 C27 0.1(6) . . . . ?
C32 C27 C28 C29 -0.1(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_1_360K
_database_code_depnum_ccdc_archive 'CCDC 2376228'
loop_
_audit_author_name
_audit_author_address
'Jianfeng Wu'
;Northwestern Polytechnical University
China
;
_audit_update_record             
;
2024-11-21 deposited with the CCDC.	2024-11-21 downloaded from the CCDC.
;
_audit_creation_date             2024-11-21
_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        ?
_chemical_formula_moiety         'C32 H22 Fe N4 O4, 1.716(C2 H3 N), B F4'
_chemical_formula_sum            'C35.43 H27.15 B F4 Fe N5.71 O4'
_chemical_formula_weight         739.61
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.786(6)
_cell_length_b                   12.619(7)
_cell_length_c                   15.625(11)
_cell_angle_alpha                71.31(2)
_cell_angle_beta                 72.147(14)
_cell_angle_gamma                88.655(14)
_cell_volume                     1733.7(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3015
_cell_measurement_temperature    360.00
_cell_measurement_theta_max      20.75
_cell_measurement_theta_min      2.22
_shelx_estimated_absorpt_T_max   0.915
_shelx_estimated_absorpt_T_min   0.906
_exptl_absorpt_coefficient_mu    0.504
_exptl_absorpt_correction_T_max  0.911
_exptl_absorpt_correction_T_min  0.902
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'multi-scan was used for absorption correction. wR2(int) was 0.0979 before and 0.0508 after correction. The Ratio of minimum to maximum transmission is 0.8290. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             757
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1408
_diffrn_reflns_av_unetI/netI     0.1060
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            28995
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.121
_diffrn_reflns_theta_max         25.121
_diffrn_reflns_theta_min         1.842
_diffrn_ambient_temperature      360.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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                3459
_reflns_number_total             6108
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         0.393
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     510
_refine_ls_number_reflns         6108
_refine_ls_number_restraints     175
_refine_ls_R_factor_all          0.1264
_refine_ls_R_factor_gt           0.0721
_refine_ls_restrained_S_all      1.074
_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)+(0.1172P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1850
_refine_ls_wR_factor_ref         0.2245
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 B2-F5 = B2-F6 = B2-F7 = B2-F8
 1.42 with sigma of 0.02
 F5A-F8A
 2.1 with sigma of 0.01
 B2-F5 \\sim B2-F6 \\sim B2-F7 \\sim B2-F8
 with sigma of 0.02
 F5-F6 \\sim F6-F7 \\sim F7-F8 \\sim F8-F5 \\sim F6-F8 \\sim F5-F7
 with sigma of 0.04
 B2-F6 \\sim B2-F6A
 with sigma of 0.02
 B2-F5 \\sim B2-F5A
 with sigma of 0.02
 B2-F8 \\sim B2-F8A
 with sigma of 0.02
 B2-F7 \\sim B2-F7A
 with sigma of 0.02
3. Rigid bond restraints
 F7A, B2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
B2 \\sim F5 \\sim F6 \\sim F7 \\sim F8: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
Uanis(N5) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C34) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(F5A) \\sim Ueq, Uanis(B2) \\sim Ueq, Uanis(F5) \\sim Ueq, Uanis(F6) \\sim
Ueq, Uanis(F7) \\sim Ueq, Uanis(F8) \\sim Ueq, Uanis(F7A) \\sim Ueq, Uanis(F8A)
\\sim Ueq, Uanis(F6A) \\sim Ueq: with sigma of 0.005 and sigma for terminal
atoms of 0.01
Uanis(B2) \\sim Ueq, Uanis(F5) \\sim Ueq, Uanis(F6) \\sim Ueq, Uanis(F7) \\sim
Ueq, Uanis(F8) \\sim Ueq, Uanis(F5A) \\sim Ueq, Uanis(F7A) \\sim Ueq,
Uanis(F8A) \\sim Ueq, Uanis(F6A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 B2, F5, F6, F7, F8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(F5A)=Sof(F7A)=Sof(F8A)=Sof(F6A)=1-FVAR(1)
 Sof(F5)=Sof(F6)=Sof(F7)=Sof(F8)=FVAR(1)
 Fixed Sof: N5(0.8627) C33(0.8627) C34(0.8627) HV(0.8627) HW(0.8627)
 HX(0.8627) N6(0.8534) C35(0.8534) C36(0.8534) HY(0.8534) HZ(0.8534) H1(0.8534)
7.a Aromatic/amide H refined with riding coordinates:
 C1(HB), C2(HC), C3(HD), C7(HE), C8(HF), C9(HG), C10(HH), C14(HI), C15(HJ),
 C16(HK), C17(HL), C18(HM), C19(HN), C23(HO), C24(HP), C25(HQ), C26(HR),
 C28(HS), C29(HT), C30(HU)
7.b Idealised Me refined as rotating group:
 C34(HV,HW,HX), C36(HY,HZ,H1)
7.c Idealised tetrahedral OH refined as rotating group:
 O2(H), O4(HA)
;
_atom_sites_solution_hydrogens   geom
_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 0.48026(7) 0.41427(5) 0.31747(5) 0.0668(3) Uani 1 1 d . . . . .
O1 O 0.5509(4) 0.2977(3) 0.4004(2) 0.0818(9) Uani 1 1 d . . . . .
O2 O 0.6450(5) 0.1793(3) 0.5409(3) 0.0987(12) Uani 1 1 d . . . . .
H H 0.669036 0.132627 0.583758 0.148 Uiso 1 1 calc R U . . .
O3 O 0.6592(3) 0.5041(3) 0.2486(2) 0.0791(9) Uani 1 1 d . . . . .
O4 O 0.9120(4) 0.5993(4) 0.1181(3) 0.1079(13) Uani 1 1 d . . . . .
HA H 0.879913 0.532464 0.139725 0.162 Uiso 1 1 calc R U . . .
N1 N 0.3887(4) 0.5109(3) 0.2103(3) 0.0712(10) Uani 1 1 d . . . . .
N2 N 0.4851(4) 0.3077(3) 0.2362(3) 0.0696(10) Uani 1 1 d . . . . .
N3 N 0.2641(4) 0.3515(3) 0.4075(3) 0.0755(10) Uani 1 1 d . . . . .
N4 N 0.4242(4) 0.5257(3) 0.3968(3) 0.0701(10) Uani 1 1 d . . . . .
C1 C 0.3456(5) 0.6129(4) 0.1988(4) 0.0801(13) Uani 1 1 d . . . . .
HB H 0.358131 0.650050 0.239609 0.096 Uiso 1 1 calc R U . . .
C2 C 0.2825(6) 0.6691(5) 0.1296(4) 0.0932(16) Uani 1 1 d . . . . .
HC H 0.254427 0.742141 0.123792 0.112 Uiso 1 1 calc R U . . .
C3 C 0.2628(6) 0.6162(5) 0.0716(4) 0.0983(17) Uani 1 1 d . . . . .
HD H 0.218872 0.652250 0.025376 0.118 Uiso 1 1 calc R U . . .
C4 C 0.3070(6) 0.5075(5) 0.0790(4) 0.0837(14) Uani 1 1 d . . . . .
C5 C 0.3726(5) 0.4571(4) 0.1507(3) 0.0712(12) Uani 1 1 d . . . . .
C6 C 0.4225(5) 0.3483(4) 0.1617(3) 0.0724(12) Uani 1 1 d . . . . .
C7 C 0.4067(6) 0.2925(5) 0.1029(4) 0.0925(16) Uani 1 1 d . . . . .
HE H 0.438289 0.220211 0.109527 0.111 Uiso 1 1 calc R U . . .
C8 C 0.3418(7) 0.3451(6) 0.0316(4) 0.1038(18) Uani 1 1 d . . . . .
HF H 0.330322 0.306205 -0.008296 0.125 Uiso 1 1 calc R U . . .
C9 C 0.2965(7) 0.4486(6) 0.0194(4) 0.1021(18) Uani 1 1 d . . . . .
HG H 0.257314 0.481658 -0.029917 0.123 Uiso 1 1 calc R U . . .
C10 C 0.5412(6) 0.2126(4) 0.2501(4) 0.0783(13) Uani 1 1 d . . . . .
HH H 0.544651 0.175488 0.206196 0.094 Uiso 1 1 calc R U . . .
C11 C 0.5987(5) 0.1580(4) 0.3250(4) 0.0759(13) Uani 1 1 d . . . . .
C12 C 0.5998(5) 0.2006(4) 0.3981(3) 0.0696(12) Uani 1 1 d . . . . .
C13 C 0.6504(6) 0.1358(4) 0.4716(4) 0.0778(13) Uani 1 1 d . . . . .
C14 C 0.7044(6) 0.0355(5) 0.4703(4) 0.0935(16) Uani 1 1 d . . . . .
HI H 0.740930 -0.006059 0.519005 0.112 Uiso 1 1 calc R U . . .
C15 C 0.7057(8) -0.0057(5) 0.3973(5) 0.113(2) Uani 1 1 d . . . . .
HJ H 0.743876 -0.074678 0.396970 0.135 Uiso 1 1 calc R U . . .
C16 C 0.6527(7) 0.0523(5) 0.3271(4) 0.0982(17) Uani 1 1 d . . . . .
HK H 0.651736 0.022384 0.279314 0.118 Uiso 1 1 calc R U . . .
C17 C 0.1877(7) 0.2649(5) 0.4096(5) 0.1030(18) Uani 1 1 d . . . . .
HL H 0.224311 0.232190 0.361770 0.124 Uiso 1 1 calc R U . . .
C18 C 0.0563(7) 0.2199(6) 0.4785(6) 0.121(2) Uani 1 1 d . . . . .
HM H 0.005291 0.158790 0.476878 0.146 Uiso 1 1 calc R U . . .
C19 C 0.0045(7) 0.2645(6) 0.5464(5) 0.114(2) Uani 1 1 d . . . . .
HN H -0.083073 0.233188 0.594268 0.136 Uiso 1 1 calc R U . . .
C20 C 0.0774(6) 0.3585(5) 0.5493(4) 0.0890(16) Uani 1 1 d . . . . .
C21 C 0.2090(5) 0.3996(4) 0.4762(3) 0.0740(13) Uani 1 1 d . . . . .
C22 C 0.2888(5) 0.4935(4) 0.4738(3) 0.0750(13) Uani 1 1 d . . . . .
C23 C 0.2374(6) 0.5410(5) 0.5428(4) 0.0902(15) Uani 1 1 d . . . . .
HO H 0.291102 0.601777 0.542857 0.108 Uiso 1 1 calc R U . . .
C24 C 0.1062(7) 0.5006(7) 0.6133(4) 0.107(2) Uani 1 1 d . . . . .
HP H 0.070582 0.536486 0.658965 0.128 Uiso 1 1 calc R U . . .
C25 C 0.0287(7) 0.4110(7) 0.6178(4) 0.109(2) Uani 1 1 d . . . . .
HQ H -0.058539 0.383838 0.667276 0.130 Uiso 1 1 calc R U . . .
C26 C 0.4959(6) 0.6179(4) 0.3793(4) 0.0786(13) Uani 1 1 d . . . . .
HR H 0.456325 0.661046 0.418615 0.094 Uiso 1 1 calc R U . . .
C27 C 0.6293(5) 0.6619(4) 0.3065(4) 0.0764(13) Uani 1 1 d . . . . .
C28 C 0.6887(7) 0.7655(5) 0.2992(5) 0.0956(17) Uani 1 1 d . . . . .
HS H 0.639479 0.803399 0.340966 0.115 Uiso 1 1 calc R U . . .
C29 C 0.8167(8) 0.8119(5) 0.2323(5) 0.109(2) Uani 1 1 d . . . . .
HT H 0.855609 0.881473 0.228007 0.131 Uiso 1 1 calc R U . . .
C30 C 0.8903(7) 0.7567(5) 0.1701(5) 0.1034(18) Uani 1 1 d . . . . .
HU H 0.977787 0.790066 0.123040 0.124 Uiso 1 1 calc R U . . .
C31 C 0.8369(5) 0.6546(5) 0.1766(4) 0.0816(14) Uani 1 1 d . . . . .
C32 C 0.7026(5) 0.6036(4) 0.2451(3) 0.0702(12) Uani 1 1 d . . . . .
N5 N 0.8948(12) 0.3651(9) 0.1465(9) 0.215(5) Uani 0.8627 1 d . U P . .
C33 C 0.9442(12) 0.2856(10) 0.1634(9) 0.167(4) Uani 0.8627 1 d . U P . .
C34 C 1.0043(14) 0.1836(10) 0.1642(13) 0.253(7) Uani 0.8627 1 d . U P . .
HV H 1.096982 0.197739 0.114774 0.380 Uiso 0.8627 1 calc R U P . .
HW H 0.940472 0.135915 0.152642 0.380 Uiso 0.8627 1 calc R U P . .
HX H 1.017013 0.146487 0.225714 0.380 Uiso 0.8627 1 calc R U P . .
N6 N 0.7539(15) 1.1017(9) 0.0566(7) 0.193(5) Uani 0.8534 1 d . . P . .
C35 C 0.7164(17) 1.0246(10) 0.0525(7) 0.158(5) Uani 0.8534 1 d . . P . .
C36 C 0.6497(16) 0.9228(11) 0.0524(9) 0.195(5) Uani 0.8534 1 d . . P . .
HY H 0.716858 0.893045 0.007456 0.292 Uiso 0.8534 1 calc R U P . .
HZ H 0.563512 0.939981 0.034079 0.292 Uiso 0.8534 1 calc R U P . .
H1 H 0.624360 0.867546 0.115686 0.292 Uiso 0.8534 1 calc R U P . .
B2 B 0.2747(10) 0.9504(7) 0.2446(6) 0.135(3) Uani 1 1 d D U . . .
F5 F 0.2509(13) 0.9773(8) 0.3226(5) 0.170(3) Uani 0.699(11) 1 d D U P A 1
F6 F 0.1555(10) 0.9419(9) 0.2188(7) 0.204(4) Uani 0.699(11) 1 d D U P A 1
F7 F 0.3794(13) 1.0208(7) 0.1693(6) 0.195(4) Uani 0.699(11) 1 d D U P A 1
F8 F 0.3234(11) 0.8450(6) 0.2680(7) 0.170(3) Uani 0.699(11) 1 d D U P A 1
F5A F 0.384(3) 0.977(2) 0.272(2) 0.242(12) Uani 0.301(11) 1 d D U P A 2
F7A F 0.253(3) 0.8493(16) 0.2402(19) 0.185(9) Uani 0.301(11) 1 d D U P A 2
F8A F 0.161(2) 0.981(3) 0.305(2) 0.263(15) Uani 0.301(11) 1 d D U P A 2
F6A F 0.274(3) 1.0285(16) 0.1624(12) 0.166(8) Uani 0.301(11) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1 1.898(3) . ?
Fe1 O3 1.915(3) . ?
Fe1 N1 2.158(4) . ?
Fe1 N2 2.117(4) . ?
Fe1 N3 2.149(4) . ?
Fe1 N4 2.116(4) . ?
O1 C12 1.313(5) . ?
O2 H 0.8300 . ?
O2 C13 1.349(6) . ?
O3 C32 1.313(5) . ?
O4 HA 0.8300 . ?
O4 C31 1.355(6) . ?
N1 C1 1.319(6) . ?
N1 C5 1.361(6) . ?
N2 C6 1.425(6) . ?
N2 C10 1.290(6) . ?
N3 C17 1.325(7) . ?
N3 C21 1.364(6) . ?
N4 C22 1.450(6) . ?
N4 C26 1.279(6) . ?
C1 HB 0.9400 . ?
C1 C2 1.396(7) . ?
C2 HC 0.9400 . ?
C2 C3 1.344(8) . ?
C3 HD 0.9400 . ?
C3 C4 1.408(8) . ?
C4 C5 1.428(7) . ?
C4 C9 1.391(8) . ?
C5 C6 1.421(7) . ?
C6 C7 1.369(7) . ?
C7 HE 0.9400 . ?
C7 C8 1.423(8) . ?
C8 HF 0.9400 . ?
C8 C9 1.343(9) . ?
C9 HG 0.9400 . ?
C10 HH 0.9400 . ?
C10 C11 1.424(7) . ?
C11 C12 1.414(7) . ?
C11 C16 1.418(7) . ?
C12 C13 1.400(7) . ?
C13 C14 1.363(7) . ?
C14 HI 0.9400 . ?
C14 C15 1.394(8) . ?
C15 HJ 0.9400 . ?
C15 C16 1.351(8) . ?
C16 HK 0.9400 . ?
C17 HL 0.9400 . ?
C17 C18 1.389(8) . ?
C18 HM 0.9400 . ?
C18 C19 1.319(9) . ?
C19 HN 0.9400 . ?
C19 C20 1.418(9) . ?
C20 C21 1.408(7) . ?
C20 C25 1.392(9) . ?
C21 C22 1.418(7) . ?
C22 C23 1.357(7) . ?
C23 HO 0.9400 . ?
C23 C24 1.387(8) . ?
C24 HP 0.9400 . ?
C24 C25 1.347(9) . ?
C25 HQ 0.9400 . ?
C26 HR 0.9400 . ?
C26 C27 1.423(7) . ?
C27 C28 1.400(7) . ?
C27 C32 1.408(7) . ?
C28 HS 0.9400 . ?
C28 C29 1.358(8) . ?
C29 HT 0.9400 . ?
C29 C30 1.388(9) . ?
C30 HU 0.9400 . ?
C30 C31 1.363(8) . ?
C31 C32 1.423(7) . ?
N5 C33 1.093(13) . ?
C33 C34 1.401(15) . ?
C34 HV 0.9700 . ?
C34 HW 0.9700 . ?
C34 HX 0.9700 . ?
N6 C35 1.075(13) . ?
C35 C36 1.455(16) . ?
C36 HY 0.9700 . ?
C36 HZ 0.9700 . ?
C36 H1 0.9700 . ?
B2 F5 1.318(8) . ?
B2 F6 1.363(9) . ?
B2 F7 1.362(9) . ?
B2 F8 1.377(9) . ?
B2 F5A 1.352(13) . ?
B2 F7A 1.326(13) . ?
B2 F8A 1.365(14) . ?
B2 F6A 1.347(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Fe1 O3 97.07(16) . . ?
O1 Fe1 N1 164.68(14) . . ?
O1 Fe1 N2 88.16(15) . . ?
O1 Fe1 N3 89.28(16) . . ?
O1 Fe1 N4 100.81(15) . . ?
O3 Fe1 N1 89.86(15) . . ?
O3 Fe1 N2 101.74(14) . . ?
O3 Fe1 N3 164.59(15) . . ?
O3 Fe1 N4 87.81(15) . . ?
N2 Fe1 N1 77.03(16) . . ?
N2 Fe1 N3 92.46(16) . . ?
N3 Fe1 N1 87.48(15) . . ?
N4 Fe1 N1 93.06(15) . . ?
N4 Fe1 N2 166.09(15) . . ?
N4 Fe1 N3 77.19(16) . . ?
C12 O1 Fe1 134.3(3) . . ?
C13 O2 H 109.5 . . ?
C32 O3 Fe1 131.5(3) . . ?
C31 O4 HA 109.5 . . ?
C1 N1 Fe1 127.0(3) . . ?
C1 N1 C5 118.4(4) . . ?
C5 N1 Fe1 114.5(3) . . ?
C6 N2 Fe1 115.4(3) . . ?
C10 N2 Fe1 124.0(3) . . ?
C10 N2 C6 120.6(4) . . ?
C17 N3 Fe1 127.1(4) . . ?
C17 N3 C21 117.8(5) . . ?
C21 N3 Fe1 114.6(3) . . ?
C22 N4 Fe1 114.7(3) . . ?
C26 N4 Fe1 125.5(3) . . ?
C26 N4 C22 119.7(4) . . ?
N1 C1 HB 118.0 . . ?
N1 C1 C2 123.9(5) . . ?
C2 C1 HB 118.0 . . ?
C1 C2 HC 120.8 . . ?
C3 C2 C1 118.4(5) . . ?
C3 C2 HC 120.8 . . ?
C2 C3 HD 119.5 . . ?
C2 C3 C4 120.9(5) . . ?
C4 C3 HD 119.5 . . ?
C3 C4 C5 116.9(5) . . ?
C9 C4 C3 124.8(6) . . ?
C9 C4 C5 118.3(5) . . ?
N1 C5 C4 121.4(5) . . ?
N1 C5 C6 118.3(4) . . ?
C6 C5 C4 120.3(5) . . ?
C5 C6 N2 114.6(4) . . ?
C7 C6 N2 126.1(5) . . ?
C7 C6 C5 119.3(5) . . ?
C6 C7 HE 120.4 . . ?
C6 C7 C8 119.2(6) . . ?
C8 C7 HE 120.4 . . ?
C7 C8 HF 119.0 . . ?
C9 C8 C7 122.1(6) . . ?
C9 C8 HF 119.0 . . ?
C4 C9 HG 119.6 . . ?
C8 C9 C4 120.8(6) . . ?
C8 C9 HG 119.6 . . ?
N2 C10 HH 116.5 . . ?
N2 C10 C11 127.0(4) . . ?
C11 C10 HH 116.5 . . ?
C12 C11 C10 124.1(4) . . ?
C12 C11 C16 118.8(5) . . ?
C16 C11 C10 117.0(5) . . ?
O1 C12 C11 121.8(4) . . ?
O1 C12 C13 119.2(4) . . ?
C13 C12 C11 119.0(4) . . ?
O2 C13 C12 116.3(4) . . ?
O2 C13 C14 123.0(5) . . ?
C14 C13 C12 120.6(5) . . ?
C13 C14 HI 119.8 . . ?
C13 C14 C15 120.4(5) . . ?
C15 C14 HI 119.8 . . ?
C14 C15 HJ 119.6 . . ?
C16 C15 C14 120.8(5) . . ?
C16 C15 HJ 119.6 . . ?
C11 C16 HK 119.9 . . ?
C15 C16 C11 120.3(5) . . ?
C15 C16 HK 119.9 . . ?
N3 C17 HL 118.2 . . ?
N3 C17 C18 123.6(6) . . ?
C18 C17 HL 118.2 . . ?
C17 C18 HM 120.6 . . ?
C19 C18 C17 118.7(7) . . ?
C19 C18 HM 120.6 . . ?
C18 C19 HN 119.1 . . ?
C18 C19 C20 121.8(6) . . ?
C20 C19 HN 119.1 . . ?
C21 C20 C19 115.8(6) . . ?
C25 C20 C19 125.1(6) . . ?
C25 C20 C21 119.1(6) . . ?
N3 C21 C20 122.2(5) . . ?
N3 C21 C22 118.3(4) . . ?
C20 C21 C22 119.4(5) . . ?
C21 C22 N4 114.1(4) . . ?
C23 C22 N4 126.6(5) . . ?
C23 C22 C21 119.2(5) . . ?
C22 C23 HO 119.7 . . ?
C22 C23 C24 120.5(6) . . ?
C24 C23 HO 119.7 . . ?
C23 C24 HP 119.2 . . ?
C25 C24 C23 121.5(6) . . ?
C25 C24 HP 119.2 . . ?
C20 C25 HQ 119.9 . . ?
C24 C25 C20 120.2(6) . . ?
C24 C25 HQ 119.9 . . ?
N4 C26 HR 116.6 . . ?
N4 C26 C27 126.8(5) . . ?
C27 C26 HR 116.6 . . ?
C28 C27 C26 117.4(5) . . ?
C28 C27 C32 120.3(5) . . ?
C32 C27 C26 122.2(5) . . ?
C27 C28 HS 119.7 . . ?
C29 C28 C27 120.7(6) . . ?
C29 C28 HS 119.7 . . ?
C28 C29 HT 119.9 . . ?
C28 C29 C30 120.1(6) . . ?
C30 C29 HT 119.9 . . ?
C29 C30 HU 119.7 . . ?
C31 C30 C29 120.7(6) . . ?
C31 C30 HU 119.7 . . ?
O4 C31 C30 120.3(5) . . ?
O4 C31 C32 118.7(5) . . ?
C30 C31 C32 121.0(5) . . ?
O3 C32 C27 125.1(4) . . ?
O3 C32 C31 117.6(4) . . ?
C27 C32 C31 117.2(5) . . ?
N5 C33 C34 166.1(19) . . ?
C33 C34 HV 109.5 . . ?
C33 C34 HW 109.5 . . ?
C33 C34 HX 109.5 . . ?
HV C34 HW 109.5 . . ?
HV C34 HX 109.5 . . ?
HW C34 HX 109.5 . . ?
N6 C35 C36 173.6(17) . . ?
C35 C36 HY 109.5 . . ?
C35 C36 HZ 109.5 . . ?
C35 C36 H1 109.5 . . ?
HY C36 HZ 109.5 . . ?
HY C36 H1 109.5 . . ?
HZ C36 H1 109.5 . . ?
F5 B2 F6 114.9(9) . . ?
F5 B2 F7 112.3(8) . . ?
F5 B2 F8 103.8(8) . . ?
F6 B2 F8 107.2(8) . . ?
F7 B2 F6 109.6(9) . . ?
F7 B2 F8 108.5(9) . . ?
F5A B2 F8A 100.6(11) . . ?
F7A B2 F5A 122(2) . . ?
F7A B2 F8A 113.9(19) . . ?
F7A B2 F6A 109.1(18) . . ?
F6A B2 F5A 110.1(16) . . ?
F6A B2 F8A 98.7(19) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 O1 C12 C11 -4.9(7) . . . . ?
Fe1 O1 C12 C13 177.2(3) . . . . ?
Fe1 O3 C32 C27 10.9(7) . . . . ?
Fe1 O3 C32 C31 -171.8(3) . . . . ?
Fe1 N1 C1 C2 -177.6(4) . . . . ?
Fe1 N1 C5 C4 176.9(3) . . . . ?
Fe1 N1 C5 C6 -3.0(5) . . . . ?
Fe1 N2 C6 C5 2.9(5) . . . . ?
Fe1 N2 C6 C7 -176.7(4) . . . . ?
Fe1 N2 C10 C11 5.3(7) . . . . ?
Fe1 N3 C17 C18 170.8(5) . . . . ?
Fe1 N3 C21 C20 -171.1(4) . . . . ?
Fe1 N3 C21 C22 8.2(5) . . . . ?
Fe1 N4 C22 C21 -6.8(5) . . . . ?
Fe1 N4 C22 C23 170.6(4) . . . . ?
Fe1 N4 C26 C27 -2.8(7) . . . . ?
O1 C12 C13 O2 -0.1(7) . . . . ?
O1 C12 C13 C14 -178.8(5) . . . . ?
O2 C13 C14 C15 179.3(5) . . . . ?
O3 Fe1 O1 C12 -93.3(4) . . . . ?
O4 C31 C32 O3 0.8(7) . . . . ?
O4 C31 C32 C27 178.3(5) . . . . ?
N1 Fe1 O1 C12 23.1(8) . . . . ?
N1 C1 C2 C3 0.7(8) . . . . ?
N1 C5 C6 N2 0.1(6) . . . . ?
N1 C5 C6 C7 179.7(4) . . . . ?
N2 Fe1 O1 C12 8.3(4) . . . . ?
N2 C6 C7 C8 -179.9(5) . . . . ?
N2 C10 C11 C12 1.3(8) . . . . ?
N2 C10 C11 C16 178.9(5) . . . . ?
N3 Fe1 O1 C12 100.8(4) . . . . ?
N3 C17 C18 C19 -0.6(11) . . . . ?
N3 C21 C22 N4 -1.0(6) . . . . ?
N3 C21 C22 C23 -178.6(4) . . . . ?
N4 Fe1 O1 C12 177.6(4) . . . . ?
N4 C22 C23 C24 -179.2(5) . . . . ?
N4 C26 C27 C28 179.3(5) . . . . ?
N4 C26 C27 C32 -2.4(8) . . . . ?
C1 N1 C5 C4 -1.7(6) . . . . ?
C1 N1 C5 C6 178.4(4) . . . . ?
C1 C2 C3 C4 -1.1(9) . . . . ?
C2 C3 C4 C5 0.2(8) . . . . ?
C2 C3 C4 C9 -177.1(5) . . . . ?
C3 C4 C5 N1 1.3(7) . . . . ?
C3 C4 C5 C6 -178.9(4) . . . . ?
C3 C4 C9 C8 179.8(6) . . . . ?
C4 C5 C6 N2 -179.7(4) . . . . ?
C4 C5 C6 C7 -0.1(7) . . . . ?
C5 N1 C1 C2 0.8(7) . . . . ?
C5 C4 C9 C8 2.6(9) . . . . ?
C5 C6 C7 C8 0.5(8) . . . . ?
C6 N2 C10 C11 -175.5(4) . . . . ?
C6 C7 C8 C9 0.6(9) . . . . ?
C7 C8 C9 C4 -2.2(10) . . . . ?
C9 C4 C5 N1 178.8(4) . . . . ?
C9 C4 C5 C6 -1.4(7) . . . . ?
C10 N2 C6 C5 -176.3(4) . . . . ?
C10 N2 C6 C7 4.0(7) . . . . ?
C10 C11 C12 O1 -2.2(8) . . . . ?
C10 C11 C12 C13 175.8(5) . . . . ?
C10 C11 C16 C15 -178.4(6) . . . . ?
C11 C12 C13 O2 -178.1(5) . . . . ?
C11 C12 C13 C14 3.2(7) . . . . ?
C12 C11 C16 C15 -0.7(9) . . . . ?
C12 C13 C14 C15 -2.1(9) . . . . ?
C13 C14 C15 C16 -0.5(10) . . . . ?
C14 C15 C16 C11 1.9(10) . . . . ?
C16 C11 C12 O1 -179.8(4) . . . . ?
C16 C11 C12 C13 -1.8(7) . . . . ?
C17 N3 C21 C20 1.6(7) . . . . ?
C17 N3 C21 C22 -179.0(5) . . . . ?
C17 C18 C19 C20 1.6(11) . . . . ?
C18 C19 C20 C21 -1.0(9) . . . . ?
C18 C19 C20 C25 179.1(7) . . . . ?
C19 C20 C21 N3 -0.7(7) . . . . ?
C19 C20 C21 C22 -180.0(5) . . . . ?
C19 C20 C25 C24 -179.5(6) . . . . ?
C20 C21 C22 N4 178.3(4) . . . . ?
C20 C21 C22 C23 0.8(7) . . . . ?
C21 N3 C17 C18 -1.0(9) . . . . ?
C21 C20 C25 C24 0.7(9) . . . . ?
C21 C22 C23 C24 -2.0(8) . . . . ?
C22 N4 C26 C27 -179.6(4) . . . . ?
C22 C23 C24 C25 2.5(9) . . . . ?
C23 C24 C25 C20 -1.8(10) . . . . ?
C25 C20 C21 N3 179.2(5) . . . . ?
C25 C20 C21 C22 -0.1(7) . . . . ?
C26 N4 C22 C21 170.4(4) . . . . ?
C26 N4 C22 C23 -12.3(7) . . . . ?
C26 C27 C28 C29 179.1(5) . . . . ?
C26 C27 C32 O3 -1.2(8) . . . . ?
C26 C27 C32 C31 -178.5(5) . . . . ?
C27 C28 C29 C30 0.0(10) . . . . ?
C28 C27 C32 O3 177.1(5) . . . . ?
C28 C27 C32 C31 -0.2(7) . . . . ?
C28 C29 C30 C31 -1.4(10) . . . . ?
C29 C30 C31 O4 -177.5(5) . . . . ?
C29 C30 C31 C32 2.0(9) . . . . ?
C30 C31 C32 O3 -178.6(5) . . . . ?
C30 C31 C32 C27 -1.1(8) . . . . ?
C32 C27 C28 C29 0.7(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_1_245K
_database_code_depnum_ccdc_archive 'CCDC 2376233'
loop_
_audit_author_name
_audit_author_address
'Jianfeng Wu'
;Northwestern Polytechnical University
China
;
_audit_update_record             
;
2024-11-16 deposited with the CCDC.	2024-11-21 downloaded from the CCDC.
;
_audit_creation_date             2024-06-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H22 Fe N4 O4, 2(C2 H3 N), B F4'
_chemical_formula_sum            'C36 H28 B F4 Fe N6 O4'
_chemical_formula_weight         751.30
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.715(6)
_cell_length_b                   12.574(7)
_cell_length_c                   15.494(11)
_cell_angle_alpha                70.82(2)
_cell_angle_beta                 71.741(14)
_cell_angle_gamma                88.304(14)
_cell_volume                     1692.1(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3390
_cell_measurement_temperature    245
_cell_measurement_theta_max      22.90
_cell_measurement_theta_min      2.61
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.518
_exptl_absorpt_correction_T_max  0.911
_exptl_absorpt_correction_T_min  0.902
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'multi-scan was used for absorption correction. wR2(int) was 0.0979 before and 0.0508 after correction. The Ratio of minimum to maximum transmission is 0.8290. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             770
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1356
_diffrn_reflns_av_unetI/netI     0.1095
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            27040
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.186
_diffrn_reflns_theta_max         25.186
_diffrn_reflns_theta_min         1.849
_diffrn_ambient_temperature      245
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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                3654
_reflns_number_total             6043
_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       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.473
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     510
_refine_ls_number_reflns         6043
_refine_ls_number_restraints     76
_refine_ls_R_factor_all          0.1252
_refine_ls_R_factor_gt           0.0757
_refine_ls_restrained_S_all      1.110
_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)+(0.1006P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1810
_refine_ls_wR_factor_ref         0.2106
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 F00D-B01D \\sim F00E-B01D
 with sigma of 0.02
 F012-B01D \\sim F1-B01D
 with sigma of 0.02
 F00T-B01D \\sim F00U-B01D
 with sigma of 0.02
 F019-B01D \\sim F0-B01D
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(N5) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C34) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(F1) \\sim Ueq, Uanis(F00D) \\sim Ueq, Uanis(B01D) \\sim Ueq, Uanis(F00T)
\\sim Ueq, Uanis(F012) \\sim Ueq, Uanis(F019) \\sim Ueq, Uanis(F00U) \\sim Ueq,
Uanis(F00E) \\sim Ueq, Uanis(F0) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(F00U) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Others
 Sof(F0)=Sof(F00E)=Sof(F00U)=Sof(F1)=1-FVAR(1)
 Sof(F00D)=Sof(F00T)=Sof(F012)=Sof(F019)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2A), C3(H3), C7(H7), C8(H8), C9(H9), C10(H10), C14(H14), C15(H15),
  C16(H16), C17(H17), C18(H18), C19(H19), C23(H23), C24(H24), C25(H25),
 C26(H26), C28(H28), C29(H29), C30(H30)
5.b Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C36(H36A,H36B,H36C)
5.c Idealised tetrahedral OH refined as rotating group:
 O2(H2), O4(H4)
;
_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 0.48074(8) 0.41634(6) 0.31742(5) 0.0324(3) Uani 1 1 d . . . . .
O1 O 0.5496(4) 0.2967(3) 0.4016(3) 0.0437(9) Uani 1 1 d . . . . .
O2 O 0.6454(5) 0.1763(3) 0.5424(3) 0.0559(11) Uani 1 1 d . . . . .
H2 H 0.664943 0.127569 0.587189 0.084 Uiso 1 1 calc R U . . .
O3 O 0.6628(4) 0.5050(3) 0.2476(3) 0.0410(9) Uani 1 1 d . . . . .
O4 O 0.9188(4) 0.6011(4) 0.1129(3) 0.0601(11) Uani 1 1 d . . . . .
H4 H 0.894406 0.532269 0.137969 0.090 Uiso 1 1 calc R U . . .
N1 N 0.3913(4) 0.5157(3) 0.2083(3) 0.0345(10) Uani 1 1 d . . . . .
N2 N 0.4827(4) 0.3100(3) 0.2364(3) 0.0371(10) Uani 1 1 d . . . . .
N3 N 0.2603(5) 0.3561(3) 0.4094(3) 0.0419(11) Uani 1 1 d . . . . .
N4 N 0.4240(5) 0.5276(3) 0.3976(3) 0.0380(10) Uani 1 1 d . . . . .
C1 C 0.3519(6) 0.6192(4) 0.1959(4) 0.0410(13) Uani 1 1 d . . . . .
H1 H 0.366366 0.656178 0.236452 0.049 Uiso 1 1 calc R U . . .
C2 C 0.2901(6) 0.6764(5) 0.1261(4) 0.0477(14) Uani 1 1 d . . . . .
H2A H 0.264219 0.750585 0.119649 0.057 Uiso 1 1 calc R U . . .
C3 C 0.2676(6) 0.6246(5) 0.0675(4) 0.0496(15) Uani 1 1 d . . . . .
H3 H 0.224815 0.662312 0.020285 0.060 Uiso 1 1 calc R U . . .
C4 C 0.3084(6) 0.5134(5) 0.0771(4) 0.0436(13) Uani 1 1 d . . . . .
C5 C 0.3719(5) 0.4619(4) 0.1492(4) 0.0368(12) Uani 1 1 d . . . . .
C6 C 0.4186(5) 0.3520(4) 0.1615(4) 0.0377(12) Uani 1 1 d . . . . .
C7 C 0.3989(6) 0.2965(5) 0.1030(4) 0.0482(14) Uani 1 1 d . . . . .
H7 H 0.427706 0.222748 0.111062 0.058 Uiso 1 1 calc R U . . .
C8 C 0.3362(7) 0.3485(5) 0.0313(4) 0.0582(17) Uani 1 1 d . . . . .
H8 H 0.324843 0.309594 -0.008726 0.070 Uiso 1 1 calc R U . . .
C9 C 0.2915(7) 0.4543(5) 0.0185(4) 0.0538(16) Uani 1 1 d . . . . .
H9 H 0.249152 0.487727 -0.029843 0.065 Uiso 1 1 calc R U . . .
C10 C 0.5402(6) 0.2137(4) 0.2492(4) 0.0394(13) Uani 1 1 d . . . . .
H10 H 0.543955 0.177749 0.204097 0.047 Uiso 1 1 calc R U . . .
C11 C 0.5976(6) 0.1574(4) 0.3240(4) 0.0406(13) Uani 1 1 d . . . . .
C12 C 0.5981(6) 0.1989(4) 0.3980(4) 0.0378(12) Uani 1 1 d . . . . .
C13 C 0.6505(6) 0.1330(4) 0.4722(4) 0.0397(13) Uani 1 1 d . . . . .
C14 C 0.7062(7) 0.0312(5) 0.4703(4) 0.0529(15) Uani 1 1 d . . . . .
H14 H 0.743077 -0.011259 0.519299 0.064 Uiso 1 1 calc R U . . .
C15 C 0.7080(7) -0.0087(5) 0.3968(5) 0.0639(19) Uani 1 1 d . . . . .
H15 H 0.746645 -0.077991 0.396136 0.077 Uiso 1 1 calc R U . . .
C16 C 0.6541(7) 0.0516(4) 0.3252(5) 0.0572(17) Uani 1 1 d . . . . .
H16 H 0.654514 0.022856 0.276288 0.069 Uiso 1 1 calc R U . . .
C17 C 0.1835(6) 0.2683(5) 0.4114(5) 0.0586(17) Uani 1 1 d . . . . .
H17 H 0.221820 0.235110 0.363506 0.070 Uiso 1 1 calc R U . . .
C18 C 0.0493(7) 0.2238(5) 0.4811(5) 0.0671(19) Uani 1 1 d . . . . .
H18 H -0.003286 0.163629 0.478951 0.080 Uiso 1 1 calc R U . . .
C19 C -0.0034(7) 0.2687(6) 0.5515(5) 0.0647(19) Uani 1 1 d . . . . .
H19 H -0.092038 0.237631 0.600276 0.078 Uiso 1 1 calc R U . . .
C20 C 0.0718(6) 0.3612(5) 0.5534(4) 0.0483(15) Uani 1 1 d . . . . .
C21 C 0.2054(5) 0.4025(4) 0.4794(4) 0.0368(12) Uani 1 1 d . . . . .
C22 C 0.2884(6) 0.4954(4) 0.4762(4) 0.0389(12) Uani 1 1 d . . . . .
C23 C 0.2369(6) 0.5439(5) 0.5446(4) 0.0490(14) Uani 1 1 d . . . . .
H23 H 0.291153 0.605483 0.543136 0.059 Uiso 1 1 calc R U . . .
C24 C 0.1032(7) 0.5035(6) 0.6181(4) 0.0615(18) Uani 1 1 d . . . . .
H24 H 0.068770 0.539191 0.664539 0.074 Uiso 1 1 calc R U . . .
C25 C 0.0225(7) 0.4135(6) 0.6231(4) 0.0619(18) Uani 1 1 d . . . . .
H25 H -0.066001 0.386732 0.673337 0.074 Uiso 1 1 calc R U . . .
C26 C 0.4970(6) 0.6198(4) 0.3790(4) 0.0422(13) Uani 1 1 d . . . . .
H26 H 0.457637 0.663413 0.418589 0.051 Uiso 1 1 calc R U . . .
C27 C 0.6317(6) 0.6634(4) 0.3046(4) 0.0386(12) Uani 1 1 d . . . . .
C28 C 0.6930(7) 0.7683(5) 0.2962(4) 0.0504(15) Uani 1 1 d . . . . .
H28 H 0.643332 0.806628 0.338210 0.060 Uiso 1 1 calc R U . . .
C29 C 0.8233(7) 0.8147(5) 0.2281(5) 0.0589(17) Uani 1 1 d . . . . .
H29 H 0.862964 0.884550 0.223254 0.071 Uiso 1 1 calc R U . . .
C30 C 0.8969(6) 0.7591(5) 0.1662(4) 0.0519(16) Uani 1 1 d . . . . .
H30 H 0.985779 0.792289 0.118665 0.062 Uiso 1 1 calc R U . . .
C31 C 0.8422(6) 0.6552(4) 0.1727(4) 0.0414(13) Uani 1 1 d . . . . .
C32 C 0.7079(5) 0.6054(4) 0.2428(4) 0.0341(12) Uani 1 1 d . . . . .
N5 N 0.9000(9) 0.3656(7) 0.1466(7) 0.141(4) Uani 1 1 d . U . . .
C33 C 0.9479(10) 0.2821(9) 0.1587(8) 0.120(3) Uani 1 1 d . U . . .
C34 C 1.0036(12) 0.1737(9) 0.1566(11) 0.182(6) Uani 1 1 d . U . . .
H34A H 1.081061 0.184687 0.096232 0.273 Uiso 1 1 calc R U . . .
H34B H 0.925772 0.122719 0.162311 0.273 Uiso 1 1 calc R U . . .
H34C H 1.041151 0.141535 0.210028 0.273 Uiso 1 1 calc R U . . .
N6 N 0.2470(11) -0.0971(7) 0.9444(6) 0.126(3) Uani 1 1 d . . . . .
C35 C 0.2947(12) -0.0155(8) 0.9449(6) 0.098(3) Uani 1 1 d . . . . .
C36 C 0.3602(11) 0.0871(7) 0.9427(6) 0.107(3) Uani 1 1 d . . . . .
H36A H 0.431563 0.122733 0.879726 0.161 Uiso 1 1 calc R U . . .
H36B H 0.407558 0.069504 0.991787 0.161 Uiso 1 1 calc R U . . .
H36C H 0.285639 0.138193 0.955190 0.161 Uiso 1 1 calc R U . . .
B01D B 0.7252(10) 0.0485(7) 0.7568(6) 0.068(2) Uani 1 1 d D U . . .
F00D F 0.6722(10) 0.1553(5) 0.7373(5) 0.091(2) Uani 0.803(15) 1 d D U P A 1
F00T F 0.7570(12) 0.0223(6) 0.6780(5) 0.100(3) Uani 0.803(15) 1 d D U P A 1
F012 F 0.6207(13) -0.0246(6) 0.8319(5) 0.123(4) Uani 0.803(15) 1 d D U P A 1
F019 F 0.8407(11) 0.0543(8) 0.7865(9) 0.150(4) Uani 0.803(15) 1 d D U P A 1
F0 F 0.873(2) 0.033(3) 0.715(3) 0.128(14) Uani 0.197(15) 1 d D U P A 2
F00E F 0.717(4) -0.029(2) 0.8444(15) 0.083(9) Uani 0.197(15) 1 d D U P A 2
F00U F 0.731(5) 0.151(2) 0.758(3) 0.111(14) Uani 0.197(15) 1 d D U P A 2
F1 F 0.648(5) 0.008(3) 0.714(3) 0.123(13) Uani 0.197(15) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1 1.901(4) . ?
Fe1 O3 1.915(4) . ?
Fe1 N1 2.154(4) . ?
Fe1 N2 2.110(4) . ?
Fe1 N3 2.160(5) . ?
Fe1 N4 2.115(4) . ?
O1 C12 1.315(6) . ?
O2 H2 0.8300 . ?
O2 C13 1.355(6) . ?
O3 C32 1.319(6) . ?
O4 H4 0.8300 . ?
O4 C31 1.352(7) . ?
N1 C1 1.315(6) . ?
N1 C5 1.361(6) . ?
N2 C6 1.429(6) . ?
N2 C10 1.299(6) . ?
N3 C17 1.338(7) . ?
N3 C21 1.354(7) . ?
N4 C22 1.443(7) . ?
N4 C26 1.277(6) . ?
C1 H1 0.9400 . ?
C1 C2 1.384(7) . ?
C2 H2A 0.9400 . ?
C2 C3 1.349(8) . ?
C3 H3 0.9400 . ?
C3 C4 1.415(8) . ?
C4 C5 1.408(7) . ?
C4 C9 1.395(8) . ?
C5 C6 1.414(7) . ?
C6 C7 1.372(7) . ?
C7 H7 0.9400 . ?
C7 C8 1.397(8) . ?
C8 H8 0.9400 . ?
C8 C9 1.358(9) . ?
C9 H9 0.9400 . ?
C10 H10 0.9400 . ?
C10 C11 1.414(7) . ?
C11 C12 1.407(7) . ?
C11 C16 1.421(7) . ?
C12 C13 1.409(7) . ?
C13 C14 1.380(7) . ?
C14 H14 0.9400 . ?
C14 C15 1.382(8) . ?
C15 H15 0.9400 . ?
C15 C16 1.367(8) . ?
C16 H16 0.9400 . ?
C17 H17 0.9400 . ?
C17 C18 1.395(8) . ?
C18 H18 0.9400 . ?
C18 C19 1.344(9) . ?
C19 H19 0.9400 . ?
C19 C20 1.405(9) . ?
C20 C21 1.409(7) . ?
C20 C25 1.398(9) . ?
C21 C22 1.418(7) . ?
C22 C23 1.349(7) . ?
C23 H23 0.9400 . ?
C23 C24 1.405(8) . ?
C24 H24 0.9400 . ?
C24 C25 1.363(9) . ?
C25 H25 0.9400 . ?
C26 H26 0.9400 . ?
C26 C27 1.423(7) . ?
C27 C28 1.413(7) . ?
C27 C32 1.408(7) . ?
C28 H28 0.9400 . ?
C28 C29 1.364(8) . ?
C29 H29 0.9400 . ?
C29 C30 1.379(9) . ?
C30 H30 0.9400 . ?
C30 C31 1.386(7) . ?
C31 C32 1.410(7) . ?
N5 C33 1.119(11) . ?
C33 C34 1.458(13) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 H34C 0.9700 . ?
N6 C35 1.142(11) . ?
C35 C36 1.442(12) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 H36C 0.9700 . ?
B01D F00D 1.397(10) . ?
B01D F00T 1.311(10) . ?
B01D F012 1.357(10) . ?
B01D F019 1.352(11) . ?
B01D F0 1.415(18) . ?
B01D F00E 1.369(17) . ?
B01D F00U 1.30(2) . ?
B01D F1 1.346(18) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Fe1 O3 97.16(16) . . ?
O1 Fe1 N1 164.32(15) . . ?
O1 Fe1 N2 87.83(16) . . ?
O1 Fe1 N3 89.43(16) . . ?
O1 Fe1 N4 101.18(16) . . ?
O3 Fe1 N1 89.76(15) . . ?
O3 Fe1 N2 102.23(16) . . ?
O3 Fe1 N3 164.06(16) . . ?
O3 Fe1 N4 88.16(16) . . ?
N1 Fe1 N3 87.58(16) . . ?
N2 Fe1 N1 76.93(16) . . ?
N2 Fe1 N3 92.48(17) . . ?
N2 Fe1 N4 165.39(16) . . ?
N4 Fe1 N1 93.06(16) . . ?
N4 Fe1 N3 76.30(17) . . ?
C12 O1 Fe1 133.7(3) . . ?
C13 O2 H2 109.5 . . ?
C32 O3 Fe1 131.6(3) . . ?
C31 O4 H4 109.5 . . ?
C1 N1 Fe1 126.7(4) . . ?
C1 N1 C5 118.6(4) . . ?
C5 N1 Fe1 114.7(3) . . ?
C6 N2 Fe1 115.4(3) . . ?
C10 N2 Fe1 124.5(4) . . ?
C10 N2 C6 120.1(4) . . ?
C17 N3 Fe1 125.7(4) . . ?
C17 N3 C21 118.2(5) . . ?
C21 N3 Fe1 115.5(3) . . ?
C22 N4 Fe1 115.1(3) . . ?
C26 N4 Fe1 125.0(4) . . ?
C26 N4 C22 119.8(5) . . ?
N1 C1 H1 118.3 . . ?
N1 C1 C2 123.4(5) . . ?
C2 C1 H1 118.3 . . ?
C1 C2 H2A 120.4 . . ?
C3 C2 C1 119.2(5) . . ?
C3 C2 H2A 120.4 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.0(5) . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 117.0(5) . . ?
C9 C4 C3 123.8(5) . . ?
C9 C4 C5 119.2(5) . . ?
N1 C5 C4 121.7(5) . . ?
N1 C5 C6 118.1(5) . . ?
C4 C5 C6 120.2(5) . . ?
C5 C6 N2 114.7(4) . . ?
C7 C6 N2 126.6(5) . . ?
C7 C6 C5 118.7(5) . . ?
C6 C7 H7 119.7 . . ?
C6 C7 C8 120.6(5) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.3(6) . . ?
C9 C8 H8 119.4 . . ?
C4 C9 H9 120.0 . . ?
C8 C9 C4 120.0(6) . . ?
C8 C9 H9 120.0 . . ?
N2 C10 H10 116.7 . . ?
N2 C10 C11 126.6(5) . . ?
C11 C10 H10 116.7 . . ?
C10 C11 C16 117.5(5) . . ?
C12 C11 C10 123.7(4) . . ?
C12 C11 C16 118.8(5) . . ?
O1 C12 C11 122.7(5) . . ?
O1 C12 C13 118.2(5) . . ?
C11 C12 C13 119.1(5) . . ?
O2 C13 C12 116.4(4) . . ?
O2 C13 C14 123.2(5) . . ?
C14 C13 C12 120.4(5) . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.5(5) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.6(5) . . ?
C16 C15 H15 119.7 . . ?
C11 C16 H16 119.7 . . ?
C15 C16 C11 120.6(6) . . ?
C15 C16 H16 119.7 . . ?
N3 C17 H17 118.5 . . ?
N3 C17 C18 123.0(6) . . ?
C18 C17 H17 118.5 . . ?
C17 C18 H18 120.7 . . ?
C19 C18 C17 118.6(6) . . ?
C19 C18 H18 120.7 . . ?
C18 C19 H19 119.4 . . ?
C18 C19 C20 121.1(6) . . ?
C20 C19 H19 119.4 . . ?
C19 C20 C21 116.8(6) . . ?
C25 C20 C19 124.3(6) . . ?
C25 C20 C21 118.9(6) . . ?
N3 C21 C20 122.3(5) . . ?
N3 C21 C22 117.4(5) . . ?
C20 C21 C22 120.3(5) . . ?
C21 C22 N4 114.5(5) . . ?
C23 C22 N4 126.5(5) . . ?
C23 C22 C21 119.0(5) . . ?
C22 C23 H23 119.6 . . ?
C22 C23 C24 120.9(6) . . ?
C24 C23 H23 119.6 . . ?
C23 C24 H24 119.4 . . ?
C25 C24 C23 121.1(6) . . ?
C25 C24 H24 119.4 . . ?
C20 C25 H25 120.1 . . ?
C24 C25 C20 119.8(6) . . ?
C24 C25 H25 120.1 . . ?
N4 C26 H26 116.6 . . ?
N4 C26 C27 126.8(5) . . ?
C27 C26 H26 116.6 . . ?
C28 C27 C26 117.3(5) . . ?
C32 C27 C26 123.3(5) . . ?
C32 C27 C28 119.3(5) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 C27 120.9(6) . . ?
C29 C28 H28 119.5 . . ?
C28 C29 H29 120.1 . . ?
C28 C29 C30 119.9(6) . . ?
C30 C29 H29 120.1 . . ?
C29 C30 H30 119.4 . . ?
C29 C30 C31 121.3(6) . . ?
C31 C30 H30 119.4 . . ?
O4 C31 C30 120.0(5) . . ?
O4 C31 C32 120.2(5) . . ?
C30 C31 C32 119.8(5) . . ?
O3 C32 C27 123.8(5) . . ?
O3 C32 C31 117.4(5) . . ?
C27 C32 C31 118.7(5) . . ?
N5 C33 C34 168.2(16) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N6 C35 C36 177.7(13) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
F00T B01D F00D 107.6(7) . . ?
F00T B01D F012 112.7(8) . . ?
F00T B01D F019 113.8(9) . . ?
F012 B01D F00D 107.7(9) . . ?
F019 B01D F00D 107.3(8) . . ?
F019 B01D F012 107.5(8) . . ?
F00E B01D F0 93.0(18) . . ?
F00U B01D F0 103(2) . . ?
F00U B01D F00E 111(2) . . ?
F00U B01D F1 127(2) . . ?
F1 B01D F0 107(3) . . ?
F1 B01D F00E 110.1(19) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 O1 C12 C11 -5.2(8) . . . . ?
Fe1 O1 C12 C13 175.7(4) . . . . ?
Fe1 O3 C32 C27 11.0(7) . . . . ?
Fe1 O3 C32 C31 -170.6(3) . . . . ?
Fe1 N1 C1 C2 -177.6(4) . . . . ?
Fe1 N1 C5 C4 177.1(4) . . . . ?
Fe1 N1 C5 C6 -3.4(6) . . . . ?
Fe1 N2 C6 C5 3.9(5) . . . . ?
Fe1 N2 C6 C7 -175.9(4) . . . . ?
Fe1 N2 C10 C11 6.8(7) . . . . ?
Fe1 N3 C17 C18 171.0(5) . . . . ?
Fe1 N3 C21 C20 -170.8(4) . . . . ?
Fe1 N3 C21 C22 8.9(5) . . . . ?
Fe1 N4 C22 C21 -7.9(5) . . . . ?
Fe1 N4 C22 C23 171.5(4) . . . . ?
Fe1 N4 C26 C27 -2.8(7) . . . . ?
O1 C12 C13 O2 0.5(7) . . . . ?
O1 C12 C13 C14 -178.2(5) . . . . ?
O2 C13 C14 C15 179.8(6) . . . . ?
O4 C31 C32 O3 0.8(7) . . . . ?
O4 C31 C32 C27 179.3(5) . . . . ?
N1 C1 C2 C3 0.4(9) . . . . ?
N1 C5 C6 N2 -0.2(7) . . . . ?
N1 C5 C6 C7 179.5(5) . . . . ?
N2 C6 C7 C8 -179.1(5) . . . . ?
N2 C10 C11 C12 1.1(9) . . . . ?
N2 C10 C11 C16 179.3(5) . . . . ?
N3 C17 C18 C19 -2.2(10) . . . . ?
N3 C21 C22 N4 -0.8(6) . . . . ?
N3 C21 C22 C23 179.8(4) . . . . ?
N4 C22 C23 C24 -179.4(5) . . . . ?
N4 C26 C27 C28 179.3(5) . . . . ?
N4 C26 C27 C32 -3.3(9) . . . . ?
C1 N1 C5 C4 -1.3(7) . . . . ?
C1 N1 C5 C6 178.2(5) . . . . ?
C1 C2 C3 C4 -0.7(9) . . . . ?
C2 C3 C4 C5 0.0(8) . . . . ?
C2 C3 C4 C9 -178.8(5) . . . . ?
C3 C4 C5 N1 1.0(8) . . . . ?
C3 C4 C5 C6 -178.5(5) . . . . ?
C3 C4 C9 C8 178.7(6) . . . . ?
C4 C5 C6 N2 179.3(4) . . . . ?
C4 C5 C6 C7 -0.9(8) . . . . ?
C5 N1 C1 C2 0.6(8) . . . . ?
C5 C4 C9 C8 -0.1(9) . . . . ?
C5 C6 C7 C8 1.2(8) . . . . ?
C6 N2 C10 C11 -175.0(5) . . . . ?
C6 C7 C8 C9 -0.9(9) . . . . ?
C7 C8 C9 C4 0.4(10) . . . . ?
C9 C4 C5 N1 179.9(5) . . . . ?
C9 C4 C5 C6 0.4(8) . . . . ?
C10 N2 C6 C5 -174.5(5) . . . . ?
C10 N2 C6 C7 5.8(8) . . . . ?
C10 C11 C12 O1 -2.7(8) . . . . ?
C10 C11 C12 C13 176.4(5) . . . . ?
C10 C11 C16 C15 -178.4(6) . . . . ?
C11 C12 C13 O2 -178.6(5) . . . . ?
C11 C12 C13 C14 2.6(8) . . . . ?
C12 C11 C16 C15 0.0(9) . . . . ?
C12 C13 C14 C15 -1.6(9) . . . . ?
C13 C14 C15 C16 -0.3(10) . . . . ?
C14 C15 C16 C11 1.1(10) . . . . ?
C16 C11 C12 O1 179.1(5) . . . . ?
C16 C11 C12 C13 -1.8(8) . . . . ?
C17 N3 C21 C20 0.2(7) . . . . ?
C17 N3 C21 C22 179.9(5) . . . . ?
C17 C18 C19 C20 2.3(10) . . . . ?
C18 C19 C20 C21 -1.2(9) . . . . ?
C18 C19 C20 C25 178.7(6) . . . . ?
C19 C20 C21 N3 -0.1(8) . . . . ?
C19 C20 C21 C22 -179.8(5) . . . . ?
C19 C20 C25 C24 -179.4(6) . . . . ?
C20 C21 C22 N4 179.0(4) . . . . ?
C20 C21 C22 C23 -0.4(7) . . . . ?
C21 N3 C17 C18 0.9(8) . . . . ?
C21 C20 C25 C24 0.5(8) . . . . ?
C21 C22 C23 C24 -0.1(7) . . . . ?
C22 N4 C26 C27 180.0(5) . . . . ?
C22 C23 C24 C25 0.8(8) . . . . ?
C23 C24 C25 C20 -1.0(9) . . . . ?
C25 C20 C21 N3 179.9(5) . . . . ?
C25 C20 C21 C22 0.2(7) . . . . ?
C26 N4 C22 C21 169.6(4) . . . . ?
C26 N4 C22 C23 -11.0(7) . . . . ?
C26 C27 C28 C29 178.7(5) . . . . ?
C26 C27 C32 O3 -0.3(8) . . . . ?
C26 C27 C32 C31 -178.6(5) . . . . ?
C27 C28 C29 C30 0.0(9) . . . . ?
C28 C27 C32 O3 177.1(4) . . . . ?
C28 C27 C32 C31 -1.3(7) . . . . ?
C28 C29 C30 C31 -1.1(9) . . . . ?
C29 C30 C31 O4 -178.0(5) . . . . ?
C29 C30 C31 C32 0.9(8) . . . . ?
C30 C31 C32 O3 -178.2(4) . . . . ?
C30 C31 C32 C27 0.3(7) . . . . ?
C32 C27 C28 C29 1.2(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_1_273K
_database_code_depnum_ccdc_archive 'CCDC 2376230'
loop_
_audit_author_name
_audit_author_address
'Jianfeng Wu'
;Northwestern Polytechnical University
China
;
_audit_update_record             
;
2024-11-16 deposited with the CCDC.	2024-11-21 downloaded from the CCDC.
;
_audit_creation_date             2024-11-14
_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        ?
_chemical_formula_moiety         'C32 H22 Fe N4 O4, 2(C2 H3 N), B F4'
_chemical_formula_sum            'C36 H28 B F4 Fe N6 O4'
_chemical_formula_weight         751.30
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.731(6)
_cell_length_b                   12.572(7)
_cell_length_c                   15.537(11)
_cell_angle_alpha                70.83(2)
_cell_angle_beta                 71.806(14)
_cell_angle_gamma                88.482(14)
_cell_volume                     1699.6(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4682
_cell_measurement_temperature    273.00
_cell_measurement_theta_max      23.85
_cell_measurement_theta_min      2.61
_shelx_estimated_absorpt_T_max   0.913
_shelx_estimated_absorpt_T_min   0.904
_exptl_absorpt_coefficient_mu    0.516
_exptl_absorpt_correction_T_max  0.911
_exptl_absorpt_correction_T_min  0.902
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'multi-scan was used for absorption correction. wR2(int) was 0.0979 before and 0.0508 after correction. The Ratio of minimum to maximum transmission is 0.8290. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             770
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0826
_diffrn_reflns_av_unetI/netI     0.0758
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23556
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.185
_diffrn_reflns_theta_max         25.185
_diffrn_reflns_theta_min         1.846
_diffrn_ambient_temperature      273.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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                4244
_reflns_number_total             6000
_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       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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         0.447
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     510
_refine_ls_number_reflns         6000
_refine_ls_number_restraints     76
_refine_ls_R_factor_all          0.0890
_refine_ls_R_factor_gt           0.0591
_refine_ls_restrained_S_all      1.049
_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)+(0.0826P)²+0.9215P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1471
_refine_ls_wR_factor_ref         0.1658
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 F00D-B01D \\sim F00E-B01D
 with sigma of 0.02
 F012-B01D \\sim F1-B01D
 with sigma of 0.02
 F00T-B01D \\sim F00U-B01D
 with sigma of 0.02
 F019-B01D \\sim F0-B01D
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(N5) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C34) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(F1) \\sim Ueq, Uanis(F00D) \\sim Ueq, Uanis(B01D) \\sim Ueq, Uanis(F00T)
\\sim Ueq, Uanis(F012) \\sim Ueq, Uanis(F019) \\sim Ueq, Uanis(F00U) \\sim Ueq,
Uanis(F00E) \\sim Ueq, Uanis(F0) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(F00U) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Others
 Sof(F0)=Sof(F00E)=Sof(F00U)=Sof(F1)=1-FVAR(1)
 Sof(F00D)=Sof(F00T)=Sof(F012)=Sof(F019)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2A), C3(H3), C7(H7), C8(H8), C9(H9), C10(H10), C14(H14), C15(H15),
  C16(H16), C17(H17), C18(H18), C19(H19), C23(H23), C24(H24), C25(H25),
 C26(H26), C28(H28), C29(H29), C30(H30)
5.b Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C36(H36A,H36B,H36C)
5.c Idealised tetrahedral OH refined as rotating group:
 O2(H2), O4(H4)
;
_atom_sites_solution_hydrogens   geom
_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 0.48035(5) 0.41568(4) 0.31770(4) 0.0384(2) Uani 1 1 d . . . . .
O1 O 0.5500(3) 0.2966(2) 0.40153(19) 0.0501(6) Uani 1 1 d . . . . .
O2 O 0.6447(4) 0.1765(2) 0.5424(2) 0.0647(8) Uani 1 1 d . . . . .
H2 H 0.674486 0.131040 0.583679 0.097 Uiso 1 1 calc R U . . .
O3 O 0.6617(3) 0.5052(2) 0.24779(18) 0.0477(6) Uani 1 1 d . . . . .
O4 O 0.9168(3) 0.6010(3) 0.1141(2) 0.0704(9) Uani 1 1 d . . . . .
H4 H 0.891059 0.532400 0.138817 0.106 Uiso 1 1 calc R U . . .
N1 N 0.3905(3) 0.5142(2) 0.2090(2) 0.0415(7) Uani 1 1 d . . . . .
N2 N 0.4831(3) 0.3089(2) 0.2367(2) 0.0417(7) Uani 1 1 d . . . . .
N3 N 0.2618(3) 0.3544(3) 0.4091(2) 0.0498(8) Uani 1 1 d . . . . .
N4 N 0.4237(3) 0.5268(3) 0.3977(2) 0.0448(7) Uani 1 1 d . . . . .
C1 C 0.3509(4) 0.6173(3) 0.1969(3) 0.0495(9) Uani 1 1 d . . . . .
H1 H 0.365414 0.654446 0.237338 0.059 Uiso 1 1 calc R U . . .
C2 C 0.2886(5) 0.6744(4) 0.1272(3) 0.0587(11) Uani 1 1 d . . . . .
H2A H 0.261817 0.748205 0.121050 0.070 Uiso 1 1 calc R U . . .
C3 C 0.2669(5) 0.6225(4) 0.0684(3) 0.0597(11) Uani 1 1 d . . . . .
H3 H 0.224115 0.660249 0.021409 0.072 Uiso 1 1 calc R U . . .
C4 C 0.3081(4) 0.5123(3) 0.0771(3) 0.0510(10) Uani 1 1 d . . . . .
C5 C 0.3721(4) 0.4606(3) 0.1496(3) 0.0426(8) Uani 1 1 d . . . . .
C6 C 0.4204(4) 0.3510(3) 0.1618(3) 0.0436(9) Uani 1 1 d . . . . .
C7 C 0.4017(5) 0.2952(4) 0.1031(3) 0.0582(11) Uani 1 1 d . . . . .
H7 H 0.431716 0.221974 0.110597 0.070 Uiso 1 1 calc R U . . .
C8 C 0.3375(5) 0.3478(4) 0.0318(3) 0.0682(13) Uani 1 1 d . . . . .
H8 H 0.325204 0.308689 -0.007850 0.082 Uiso 1 1 calc R U . . .
C9 C 0.2935(5) 0.4526(4) 0.0189(3) 0.0632(12) Uani 1 1 d . . . . .
H9 H 0.252355 0.485775 -0.029963 0.076 Uiso 1 1 calc R U . . .
C10 C 0.5403(4) 0.2132(3) 0.2499(3) 0.0489(9) Uani 1 1 d . . . . .
H10 H 0.544182 0.177039 0.205122 0.059 Uiso 1 1 calc R U . . .
C11 C 0.5980(4) 0.1569(3) 0.3252(3) 0.0475(9) Uani 1 1 d . . . . .
C12 C 0.5981(4) 0.1996(3) 0.3984(3) 0.0444(9) Uani 1 1 d . . . . .
C13 C 0.6506(4) 0.1332(3) 0.4721(3) 0.0484(9) Uani 1 1 d . . . . .
C14 C 0.7046(5) 0.0324(3) 0.4712(3) 0.0612(11) Uani 1 1 d . . . . .
H14 H 0.740988 -0.009778 0.520335 0.073 Uiso 1 1 calc R U . . .
C15 C 0.7062(6) -0.0085(4) 0.3977(4) 0.0732(14) Uani 1 1 d . . . . .
H15 H 0.743440 -0.078186 0.397660 0.088 Uiso 1 1 calc R U . . .
C16 C 0.6543(5) 0.0516(4) 0.3264(3) 0.0662(12) Uani 1 1 d . . . . .
H16 H 0.655752 0.023169 0.277277 0.079 Uiso 1 1 calc R U . . .
C17 C 0.1846(5) 0.2669(4) 0.4110(4) 0.0660(12) Uani 1 1 d . . . . .
H17 H 0.222665 0.233918 0.363154 0.079 Uiso 1 1 calc R U . . .
C18 C 0.0510(5) 0.2222(4) 0.4800(4) 0.0795(15) Uani 1 1 d . . . . .
H18 H -0.001410 0.161844 0.477987 0.095 Uiso 1 1 calc R U . . .
C19 C -0.0011(5) 0.2674(4) 0.5493(4) 0.0751(14) Uani 1 1 d . . . . .
H19 H -0.089963 0.236378 0.597602 0.090 Uiso 1 1 calc R U . . .
C20 C 0.0730(4) 0.3596(4) 0.5520(3) 0.0567(11) Uani 1 1 d . . . . .
C21 C 0.2066(4) 0.4016(3) 0.4787(3) 0.0474(9) Uani 1 1 d . . . . .
C22 C 0.2885(4) 0.4950(3) 0.4755(3) 0.0465(9) Uani 1 1 d . . . . .
C23 C 0.2372(5) 0.5427(4) 0.5438(3) 0.0585(11) Uani 1 1 d . . . . .
H23 H 0.291838 0.603951 0.542753 0.070 Uiso 1 1 calc R U . . .
C24 C 0.1040(5) 0.5030(5) 0.6163(3) 0.0711(14) Uani 1 1 d . . . . .
H24 H 0.069180 0.538928 0.662322 0.085 Uiso 1 1 calc R U . . .
C25 C 0.0242(5) 0.4130(5) 0.6210(3) 0.0729(14) Uani 1 1 d . . . . .
H25 H -0.064288 0.386344 0.670970 0.088 Uiso 1 1 calc R U . . .
C26 C 0.4974(4) 0.6193(3) 0.3787(3) 0.0497(9) Uani 1 1 d . . . . .
H26 H 0.458338 0.663100 0.417881 0.060 Uiso 1 1 calc R U . . .
C27 C 0.6310(4) 0.6625(3) 0.3053(3) 0.0459(9) Uani 1 1 d . . . . .
C28 C 0.6930(5) 0.7674(4) 0.2963(3) 0.0620(11) Uani 1 1 d . . . . .
H28 H 0.643265 0.805917 0.337897 0.074 Uiso 1 1 calc R U . . .
C29 C 0.8225(5) 0.8138(4) 0.2291(4) 0.0683(13) Uani 1 1 d . . . . .
H29 H 0.862266 0.883401 0.224922 0.082 Uiso 1 1 calc R U . . .
C30 C 0.8955(5) 0.7592(4) 0.1674(3) 0.0610(11) Uani 1 1 d . . . . .
H30 H 0.984202 0.792837 0.119960 0.073 Uiso 1 1 calc R U . . .
C31 C 0.8409(4) 0.6554(3) 0.1737(3) 0.0498(9) Uani 1 1 d . . . . .
C32 C 0.7066(4) 0.6047(3) 0.2432(3) 0.0412(8) Uani 1 1 d . . . . .
N5 N 0.8974(7) 0.3649(6) 0.1459(6) 0.161(3) Uani 1 1 d . U . . .
C33 C 0.9452(8) 0.2824(7) 0.1585(7) 0.133(3) Uani 1 1 d . U . . .
C34 C 1.0042(10) 0.1774(7) 0.1583(10) 0.221(5) Uani 1 1 d . U . . .
H34A H 1.094385 0.191057 0.105304 0.331 Uiso 1 1 calc R U . . .
H34B H 0.935702 0.129267 0.150836 0.331 Uiso 1 1 calc R U . . .
H34C H 1.022832 0.140628 0.218569 0.331 Uiso 1 1 calc R U . . .
N6 N 0.2482(9) -0.0981(6) 0.9434(5) 0.141(2) Uani 1 1 d . . . . .
C35 C 0.2937(10) -0.0180(6) 0.9458(5) 0.113(2) Uani 1 1 d . . . . .
C36 C 0.3595(9) 0.0839(6) 0.9439(5) 0.129(3) Uani 1 1 d . . . . .
H36A H 0.429056 0.120650 0.880657 0.194 Uiso 1 1 calc R U . . .
H36B H 0.408844 0.065617 0.991785 0.194 Uiso 1 1 calc R U . . .
H36C H 0.285093 0.134176 0.958124 0.194 Uiso 1 1 calc R U . . .
B01D B 0.7252(8) 0.0494(5) 0.7578(4) 0.0790(17) Uani 1 1 d D U . . .
F00D F 0.6732(8) 0.1547(5) 0.7358(4) 0.113(2) Uani 0.788(12) 1 d D U P A 1
F00T F 0.7521(10) 0.0231(5) 0.6786(4) 0.117(3) Uani 0.788(12) 1 d D U P A 1
F012 F 0.6213(11) -0.0237(5) 0.8321(5) 0.150(3) Uani 0.788(12) 1 d D U P A 1
F019 F 0.8422(8) 0.0558(6) 0.7833(6) 0.167(4) Uani 0.788(12) 1 d D U P A 1
F0 F 0.851(4) 0.020(3) 0.705(2) 0.208(16) Uani 0.212(12) 1 d D U P A 2
F00E F 0.720(3) -0.0276(17) 0.8416(12) 0.101(7) Uani 0.212(12) 1 d D U P A 2
F00U F 0.733(3) 0.1521(18) 0.7583(19) 0.110(8) Uani 0.212(12) 1 d D U P A 2
F1 F 0.636(4) 0.014(2) 0.720(2) 0.157(11) Uani 0.212(12) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1 1.901(3) . ?
Fe1 O3 1.914(3) . ?
Fe1 N1 2.154(3) . ?
Fe1 N2 2.115(3) . ?
Fe1 N3 2.148(3) . ?
Fe1 N4 2.114(3) . ?
O1 C12 1.306(4) . ?
O2 H2 0.8300 . ?
O2 C13 1.356(5) . ?
O3 C32 1.310(4) . ?
O4 H4 0.8300 . ?
O4 C31 1.353(5) . ?
N1 C1 1.313(5) . ?
N1 C5 1.362(5) . ?
N2 C6 1.425(4) . ?
N2 C10 1.293(5) . ?
N3 C17 1.335(5) . ?
N3 C21 1.360(5) . ?
N4 C22 1.439(5) . ?
N4 C26 1.281(5) . ?
C1 H1 0.9400 . ?
C1 C2 1.390(5) . ?
C2 H2A 0.9400 . ?
C2 C3 1.350(6) . ?
C3 H3 0.9400 . ?
C3 C4 1.407(6) . ?
C4 C5 1.420(5) . ?
C4 C9 1.390(6) . ?
C5 C6 1.416(5) . ?
C6 C7 1.373(5) . ?
C7 H7 0.9400 . ?
C7 C8 1.409(6) . ?
C8 H8 0.9400 . ?
C8 C9 1.345(7) . ?
C9 H9 0.9400 . ?
C10 H10 0.9400 . ?
C10 C11 1.424(5) . ?
C11 C12 1.408(5) . ?
C11 C16 1.416(5) . ?
C12 C13 1.409(5) . ?
C13 C14 1.362(5) . ?
C14 H14 0.9400 . ?
C14 C15 1.393(6) . ?
C15 H15 0.9400 . ?
C15 C16 1.353(6) . ?
C16 H16 0.9400 . ?
C17 H17 0.9400 . ?
C17 C18 1.389(6) . ?
C18 H18 0.9400 . ?
C18 C19 1.335(7) . ?
C19 H19 0.9400 . ?
C19 C20 1.401(7) . ?
C20 C21 1.408(5) . ?
C20 C25 1.402(7) . ?
C21 C22 1.416(5) . ?
C22 C23 1.344(5) . ?
C23 H23 0.9400 . ?
C23 C24 1.397(6) . ?
C24 H24 0.9400 . ?
C24 C25 1.357(7) . ?
C25 H25 0.9400 . ?
C26 H26 0.9400 . ?
C26 C27 1.411(5) . ?
C27 C28 1.411(6) . ?
C27 C32 1.409(5) . ?
C28 H28 0.9400 . ?
C28 C29 1.356(6) . ?
C29 H29 0.9400 . ?
C29 C30 1.370(6) . ?
C30 H30 0.9400 . ?
C30 C31 1.385(6) . ?
C31 C32 1.411(5) . ?
N5 C33 1.108(8) . ?
C33 C34 1.426(11) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 H34C 0.9700 . ?
N6 C35 1.126(9) . ?
C35 C36 1.435(10) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 H36C 0.9700 . ?
B01D F00D 1.379(8) . ?
B01D F00T 1.324(8) . ?
B01D F012 1.350(8) . ?
B01D F019 1.330(8) . ?
B01D F0 1.363(18) . ?
B01D F00E 1.330(13) . ?
B01D F00U 1.299(17) . ?
B01D F1 1.352(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Fe1 O3 97.11(12) . . ?
O1 Fe1 N1 164.28(11) . . ?
O1 Fe1 N2 87.82(12) . . ?
O1 Fe1 N3 89.44(12) . . ?
O1 Fe1 N4 101.10(12) . . ?
O3 Fe1 N1 89.75(12) . . ?
O3 Fe1 N2 102.07(11) . . ?
O3 Fe1 N3 164.25(12) . . ?
O3 Fe1 N4 88.17(12) . . ?
N2 Fe1 N1 76.89(12) . . ?
N2 Fe1 N3 92.44(12) . . ?
N2 Fe1 N4 165.58(11) . . ?
N3 Fe1 N1 87.60(12) . . ?
N4 Fe1 N1 93.21(12) . . ?
N4 Fe1 N3 76.49(13) . . ?
C12 O1 Fe1 133.9(2) . . ?
C13 O2 H2 109.5 . . ?
C32 O3 Fe1 131.7(2) . . ?
C31 O4 H4 109.5 . . ?
C1 N1 Fe1 126.4(3) . . ?
C1 N1 C5 118.7(3) . . ?
C5 N1 Fe1 114.9(2) . . ?
C6 N2 Fe1 115.3(2) . . ?
C10 N2 Fe1 124.3(3) . . ?
C10 N2 C6 120.4(3) . . ?
C17 N3 Fe1 126.1(3) . . ?
C17 N3 C21 118.1(4) . . ?
C21 N3 Fe1 115.2(3) . . ?
C22 N4 Fe1 115.3(2) . . ?
C26 N4 Fe1 124.6(3) . . ?
C26 N4 C22 120.0(3) . . ?
N1 C1 H1 118.4 . . ?
N1 C1 C2 123.2(4) . . ?
C2 C1 H1 118.4 . . ?
C1 C2 H2A 120.4 . . ?
C3 C2 C1 119.3(4) . . ?
C3 C2 H2A 120.4 . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.3(4) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 C5 116.7(4) . . ?
C9 C4 C3 124.8(4) . . ?
C9 C4 C5 118.4(4) . . ?
N1 C5 C4 121.7(3) . . ?
N1 C5 C6 117.7(3) . . ?
C6 C5 C4 120.5(3) . . ?
C5 C6 N2 115.0(3) . . ?
C7 C6 N2 126.3(4) . . ?
C7 C6 C5 118.6(3) . . ?
C6 C7 H7 120.0 . . ?
C6 C7 C8 120.0(4) . . ?
C8 C7 H7 120.0 . . ?
C7 C8 H8 119.2 . . ?
C9 C8 C7 121.7(4) . . ?
C9 C8 H8 119.2 . . ?
C4 C9 H9 119.6 . . ?
C8 C9 C4 120.7(4) . . ?
C8 C9 H9 119.6 . . ?
N2 C10 H10 116.6 . . ?
N2 C10 C11 126.9(3) . . ?
C11 C10 H10 116.6 . . ?
C12 C11 C10 123.3(3) . . ?
C12 C11 C16 119.3(4) . . ?
C16 C11 C10 117.4(4) . . ?
O1 C12 C11 123.0(3) . . ?
O1 C12 C13 118.9(3) . . ?
C11 C12 C13 118.2(3) . . ?
O2 C13 C12 115.9(3) . . ?
O2 C13 C14 122.9(4) . . ?
C14 C13 C12 121.1(4) . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.4(4) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.4(4) . . ?
C16 C15 H15 119.8 . . ?
C11 C16 H16 119.7 . . ?
C15 C16 C11 120.6(4) . . ?
C15 C16 H16 119.7 . . ?
N3 C17 H17 118.3 . . ?
N3 C17 C18 123.3(5) . . ?
C18 C17 H17 118.3 . . ?
C17 C18 H18 120.9 . . ?
C19 C18 C17 118.2(5) . . ?
C19 C18 H18 120.9 . . ?
C18 C19 H19 119.1 . . ?
C18 C19 C20 121.8(4) . . ?
C20 C19 H19 119.1 . . ?
C19 C20 C21 116.7(4) . . ?
C19 C20 C25 125.2(4) . . ?
C25 C20 C21 118.1(4) . . ?
N3 C21 C20 121.8(4) . . ?
N3 C21 C22 117.7(3) . . ?
C20 C21 C22 120.5(4) . . ?
C21 C22 N4 114.1(3) . . ?
C23 C22 N4 126.8(4) . . ?
C23 C22 C21 119.0(4) . . ?
C22 C23 H23 119.4 . . ?
C22 C23 C24 121.1(4) . . ?
C24 C23 H23 119.4 . . ?
C23 C24 H24 119.6 . . ?
C25 C24 C23 120.8(4) . . ?
C25 C24 H24 119.6 . . ?
C20 C25 H25 119.8 . . ?
C24 C25 C20 120.4(4) . . ?
C24 C25 H25 119.8 . . ?
N4 C26 H26 116.5 . . ?
N4 C26 C27 127.0(4) . . ?
C27 C26 H26 116.5 . . ?
C26 C27 C28 117.6(4) . . ?
C32 C27 C26 123.4(3) . . ?
C32 C27 C28 119.0(4) . . ?
C27 C28 H28 119.3 . . ?
C29 C28 C27 121.5(4) . . ?
C29 C28 H28 119.3 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 119.9(4) . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 119.5 . . ?
C29 C30 C31 121.1(4) . . ?
C31 C30 H30 119.5 . . ?
O4 C31 C30 120.2(4) . . ?
O4 C31 C32 119.5(4) . . ?
C30 C31 C32 120.2(4) . . ?
O3 C32 C27 123.9(3) . . ?
O3 C32 C31 117.8(3) . . ?
C27 C32 C31 118.3(3) . . ?
N5 C33 C34 169.6(13) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N6 C35 C36 176.5(10) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
F00T B01D F00D 104.8(6) . . ?
F00T B01D F012 111.4(7) . . ?
F00T B01D F019 113.6(7) . . ?
F012 B01D F00D 108.6(7) . . ?
F019 B01D F00D 108.6(7) . . ?
F019 B01D F012 109.5(7) . . ?
F00E B01D F0 95.8(18) . . ?
F00E B01D F1 110.2(15) . . ?
F00U B01D F0 114(2) . . ?
F00U B01D F00E 112.7(18) . . ?
F00U B01D F1 122.6(19) . . ?
F1 B01D F0 98(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 O1 C12 C11 -4.9(6) . . . . ?
Fe1 O1 C12 C13 176.1(3) . . . . ?
Fe1 O3 C32 C27 10.8(5) . . . . ?
Fe1 O3 C32 C31 -171.1(2) . . . . ?
Fe1 N1 C1 C2 -177.5(3) . . . . ?
Fe1 N1 C5 C4 177.1(3) . . . . ?
Fe1 N1 C5 C6 -3.4(4) . . . . ?
Fe1 N2 C6 C5 3.0(4) . . . . ?
Fe1 N2 C6 C7 -176.1(3) . . . . ?
Fe1 N2 C10 C11 6.6(5) . . . . ?
Fe1 N3 C17 C18 171.4(3) . . . . ?
Fe1 N3 C21 C20 -171.2(3) . . . . ?
Fe1 N3 C21 C22 8.6(4) . . . . ?
Fe1 N4 C22 C21 -7.2(4) . . . . ?
Fe1 N4 C22 C23 171.1(3) . . . . ?
Fe1 N4 C26 C27 -3.0(5) . . . . ?
O1 C12 C13 O2 0.8(5) . . . . ?
O1 C12 C13 C14 -178.7(4) . . . . ?
O2 C13 C14 C15 179.2(4) . . . . ?
O4 C31 C32 O3 0.8(5) . . . . ?
O4 C31 C32 C27 179.0(3) . . . . ?
N1 C1 C2 C3 0.0(6) . . . . ?
N1 C5 C6 N2 0.3(5) . . . . ?
N1 C5 C6 C7 179.5(3) . . . . ?
N2 C6 C7 C8 179.9(4) . . . . ?
N2 C10 C11 C12 0.9(6) . . . . ?
N2 C10 C11 C16 179.4(4) . . . . ?
N3 C17 C18 C19 -1.7(7) . . . . ?
N3 C21 C22 N4 -1.0(5) . . . . ?
N3 C21 C22 C23 -179.5(3) . . . . ?
N4 C22 C23 C24 -179.4(4) . . . . ?
N4 C26 C27 C28 179.3(4) . . . . ?
N4 C26 C27 C32 -2.8(6) . . . . ?
C1 N1 C5 C4 -1.7(5) . . . . ?
C1 N1 C5 C6 177.8(3) . . . . ?
C1 C2 C3 C4 -0.5(6) . . . . ?
C2 C3 C4 C5 0.0(6) . . . . ?
C2 C3 C4 C9 -178.5(4) . . . . ?
C3 C4 C5 N1 1.1(5) . . . . ?
C3 C4 C5 C6 -178.3(3) . . . . ?
C3 C4 C9 C8 179.2(4) . . . . ?
C4 C5 C6 N2 179.8(3) . . . . ?
C4 C5 C6 C7 -1.1(5) . . . . ?
C5 N1 C1 C2 1.1(6) . . . . ?
C5 C4 C9 C8 0.7(6) . . . . ?
C5 C6 C7 C8 0.9(6) . . . . ?
C6 N2 C10 C11 -175.5(3) . . . . ?
C6 C7 C8 C9 0.1(7) . . . . ?
C7 C8 C9 C4 -0.9(7) . . . . ?
C9 C4 C5 N1 179.7(3) . . . . ?
C9 C4 C5 C6 0.3(5) . . . . ?
C10 N2 C6 C5 -175.0(3) . . . . ?
C10 N2 C6 C7 5.9(6) . . . . ?
C10 C11 C12 O1 -2.6(6) . . . . ?
C10 C11 C12 C13 176.4(4) . . . . ?
C10 C11 C16 C15 -177.7(4) . . . . ?
C11 C12 C13 O2 -178.2(3) . . . . ?
C11 C12 C13 C14 2.2(6) . . . . ?
C12 C11 C16 C15 0.8(7) . . . . ?
C12 C13 C14 C15 -1.3(7) . . . . ?
C13 C14 C15 C16 0.1(8) . . . . ?
C14 C15 C16 C11 0.1(8) . . . . ?
C16 C11 C12 O1 179.0(4) . . . . ?
C16 C11 C12 C13 -2.0(6) . . . . ?
C17 N3 C21 C20 0.9(5) . . . . ?
C17 N3 C21 C22 -179.4(3) . . . . ?
C17 C18 C19 C20 2.0(8) . . . . ?
C18 C19 C20 C21 -0.9(7) . . . . ?
C18 C19 C20 C25 178.7(4) . . . . ?
C19 C20 C21 N3 -0.6(6) . . . . ?
C19 C20 C21 C22 179.7(3) . . . . ?
C19 C20 C25 C24 -179.2(4) . . . . ?
C20 C21 C22 N4 178.8(3) . . . . ?
C20 C21 C22 C23 0.3(5) . . . . ?
C21 N3 C17 C18 0.3(6) . . . . ?
C21 C20 C25 C24 0.4(6) . . . . ?
C21 C22 C23 C24 -1.1(6) . . . . ?
C22 N4 C26 C27 -179.9(3) . . . . ?
C22 C23 C24 C25 1.6(6) . . . . ?
C23 C24 C25 C20 -1.2(7) . . . . ?
C25 C20 C21 N3 179.8(3) . . . . ?
C25 C20 C21 C22 0.0(5) . . . . ?
C26 N4 C22 C21 169.9(3) . . . . ?
C26 N4 C22 C23 -11.7(5) . . . . ?
C26 C27 C28 C29 178.5(4) . . . . ?
C26 C27 C32 O3 -0.6(6) . . . . ?
C26 C27 C32 C31 -178.7(3) . . . . ?
C27 C28 C29 C30 0.7(7) . . . . ?
C28 C27 C32 O3 177.3(3) . . . . ?
C28 C27 C32 C31 -0.8(5) . . . . ?
C28 C29 C30 C31 -1.5(7) . . . . ?
C29 C30 C31 O4 -177.8(4) . . . . ?
C29 C30 C31 C32 1.2(6) . . . . ?
C30 C31 C32 O3 -178.3(3) . . . . ?
C30 C31 C32 C27 0.0(5) . . . . ?
C32 C27 C28 C29 0.5(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
