# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_yg_wl_mono3_120k
_database_code_depnum_ccdc_archive 'CCDC 2241853'
loop_
_audit_author_name
_audit_author_address
'Koen Robeyns'
;UCLouvain
Belgium
;
_audit_update_record             
;
2023-02-14 deposited with the CCDC.	2023-07-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H22 Fe N6 O4, 2(B F4)'
_chemical_formula_sum            'C36 H22 B2 F8 Fe N6 O4'
_chemical_formula_weight         832.06

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   8.34709(14)
_cell_length_b                   15.0978(4)
_cell_length_c                   27.3487(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.9970(15)
_cell_angle_gamma                90
_cell_volume                     3446.04(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    11344
_cell_measurement_theta_min      2.8450
_cell_measurement_theta_max      26.2100

_exptl_crystal_description       rod
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_F_000             1680
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    0.533
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.54167
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?



_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec microfocus source'
_diffrn_measurement_device_type  'MAR345 image plate'
_diffrn_measurement_method       
;
'150 images, ΔΦ 1.2° '
;
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24108
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.876
_diffrn_reflns_theta_max         26.204
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             6823
_reflns_number_gt                6162
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       MAR
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_atom_sites_solution_primary     'dual space'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2008)'
_computing_publication_material  
;
'MERCURY (Macrae et al., 2008), Platon (Spek, 2009)'
;




_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0651P)²+5.9566P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6823
_refine_ls_number_parameters     546
_refine_ls_number_restraints     50
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0521
_refine_ls_wR_factor_ref         0.1378
_refine_ls_wR_factor_gt          0.1338
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.60628(5) 0.18978(2) 0.63386(2) 0.02351(13) Uani 1 1 d . . . . .
N2 N 0.8264(3) 0.12489(15) 0.65828(8) 0.0269(5) Uani 1 1 d . . . . .
C3 C 0.9451(4) 0.0961(2) 0.63037(11) 0.0379(7) Uani 1 1 d . . . . .
H3 H 0.932396 0.099643 0.595843 0.045 Uiso 1 1 calc R U . . .
C4 C 1.0860(4) 0.0612(2) 0.64962(12) 0.0411(7) Uani 1 1 d . . . . .
H4 H 1.168188 0.042622 0.628328 0.049 Uiso 1 1 calc R U . . .
C5 C 1.1074(4) 0.0533(2) 0.69891(12) 0.0371(7) Uani 1 1 d . . . . .
H5 H 1.203588 0.029340 0.712476 0.044 Uiso 1 1 calc R U . . .
C6 C 0.9840(3) 0.08128(19) 0.72881(11) 0.0318(6) Uani 1 1 d . . . . .
H6 H 0.993102 0.075862 0.763358 0.038 Uiso 1 1 calc R U . . .
C7 C 0.8475(3) 0.11724(17) 0.70711(9) 0.0252(5) Uani 1 1 d . . . . .
C8 C 0.7164(3) 0.15102(18) 0.73680(9) 0.0254(5) Uani 1 1 d . . . . .
H8 H 0.716410 0.145252 0.771394 0.031 Uiso 1 1 calc R U . . .
N9 N 0.6022(3) 0.18868(13) 0.71315(7) 0.0216(4) Uani 1 1 d . . . . .
N10 N 0.4671(2) 0.22190(14) 0.73527(7) 0.0213(4) Uani 1 1 d . . . . .
C11 C 0.3504(3) 0.24675(16) 0.70084(9) 0.0226(5) Uani 1 1 d . . . . .
O12 O 0.3767(2) 0.23576(12) 0.65693(6) 0.0267(4) Uani 1 1 d . . . . .
C13 C 0.2001(3) 0.28180(17) 0.71931(9) 0.0247(5) Uani 1 1 d . . . . .
C14 C 0.0793(3) 0.30678(18) 0.68717(10) 0.0291(6) Uani 1 1 d . . . . .
H14 H 0.095416 0.303570 0.652910 0.035 Uiso 1 1 calc R U . . .
C15 C -0.0672(3) 0.33691(19) 0.70505(11) 0.0338(6) Uani 1 1 d . . . . .
H15 H -0.149166 0.355299 0.682758 0.041 Uiso 1 1 calc R U . . .
C16 C -0.0937(3) 0.34015(19) 0.75435(12) 0.0347(6) Uani 1 1 d . . . . .
H16 H -0.194563 0.359707 0.765734 0.042 Uiso 1 1 calc R U . . .
C17 C 0.0266(3) 0.31492(18) 0.78843(11) 0.0314(6) Uani 1 1 d . . . . .
C18 C 0.0037(4) 0.3168(2) 0.83970(12) 0.0391(7) Uani 1 1 d . . . . .
H18 H -0.096913 0.334598 0.852098 0.047 Uiso 1 1 calc R U . . .
C19 C 0.1245(4) 0.2933(2) 0.87151(11) 0.0392(7) Uani 1 1 d . . . . .
H19 H 0.107551 0.295391 0.905746 0.047 Uiso 1 1 calc R U . . .
C20 C 0.2731(4) 0.2661(2) 0.85383(10) 0.0325(6) Uani 1 1 d . . . . .
H20 H 0.356480 0.249859 0.876141 0.039 Uiso 1 1 calc R U . . .
C21 C 0.2989(3) 0.26292(17) 0.80415(9) 0.0263(5) Uani 1 1 d . . . . .
C22 C 0.4579(3) 0.23647(17) 0.78681(9) 0.0234(5) Uani 1 1 d . . . . .
O23 O 0.5748(2) 0.22670(14) 0.81324(7) 0.0306(4) Uani 1 1 d . . . . .
C24 C 0.1766(3) 0.28630(17) 0.77047(9) 0.0257(5) Uani 1 1 d . . . . .
N32 N 0.5087(3) 0.06685(14) 0.60717(8) 0.0249(5) Uani 1 1 d . . . . .
C33 C 0.5034(3) -0.00904(19) 0.63181(11) 0.0316(6) Uani 1 1 d . . . . .
H33 H 0.558567 -0.012851 0.662419 0.038 Uiso 1 1 calc R U . . .
C34 C 0.4204(3) -0.08313(19) 0.61467(11) 0.0328(6) Uani 1 1 d . . . . .
H34 H 0.419666 -0.136337 0.633206 0.039 Uiso 1 1 calc R U . . .
C35 C 0.3397(3) -0.07813(18) 0.57051(11) 0.0307(6) Uani 1 1 d . . . . .
H35 H 0.281615 -0.127699 0.558201 0.037 Uiso 1 1 calc R U . . .
C36 C 0.3442(3) 0.00097(17) 0.54400(10) 0.0272(5) Uani 1 1 d . . . . .
H36 H 0.289067 0.006314 0.513466 0.033 Uiso 1 1 calc R U . . .
C37 C 0.4307(3) 0.07114(16) 0.56318(9) 0.0228(5) Uani 1 1 d . . . . .
C38 C 0.4506(3) 0.15423(17) 0.53571(9) 0.0238(5) Uani 1 1 d . . . . .
H38 H 0.400035 0.164524 0.504847 0.029 Uiso 1 1 calc R U . . .
N39 N 0.5415(3) 0.21135(13) 0.55672(7) 0.0212(4) Uani 1 1 d . . . . .
N40 N 0.5859(3) 0.29223(13) 0.53675(8) 0.0236(4) Uani 1 1 d . . . . .
C41 C 0.6784(3) 0.34060(17) 0.57054(9) 0.0272(5) Uani 1 1 d . . . . .
O42 O 0.7047(3) 0.30991(13) 0.61156(7) 0.0333(5) Uani 1 1 d . . . . .
C43 C 0.7373(4) 0.42687(18) 0.55545(11) 0.0331(6) Uani 1 1 d . . . . .
C44 C 0.8167(5) 0.4801(2) 0.58898(12) 0.0484(9) Uani 1 1 d . . . . .
H44 H 0.831898 0.460721 0.621780 0.058 Uiso 1 1 calc R U . . .
C45 C 0.8752(5) 0.5636(2) 0.57428(14) 0.0560(10) Uani 1 1 d . . . . .
H45 H 0.930154 0.600234 0.597281 0.067 Uiso 1 1 calc R U . . .
C46 C 0.8535(5) 0.5917(2) 0.52753(14) 0.0502(9) Uani 1 1 d . . . . .
H46 H 0.894783 0.647750 0.518249 0.060 Uiso 1 1 calc R U . . .
C47 C 0.7709(4) 0.5398(2) 0.49233(12) 0.0394(7) Uani 1 1 d . . . . .
C48 C 0.7451(4) 0.5671(2) 0.44353(13) 0.0453(8) Uani 1 1 d . . . . .
H48 H 0.783302 0.623397 0.433520 0.054 Uiso 1 1 calc R U . . .
C49 C 0.6671(4) 0.5149(2) 0.41055(13) 0.0471(8) Uani 1 1 d . . . . .
H49 H 0.652387 0.534645 0.377808 0.057 Uiso 1 1 calc R U . . .
C50 C 0.6073(4) 0.4308(2) 0.42467(11) 0.0390(7) Uani 1 1 d . . . . .
H50 H 0.553016 0.394292 0.401436 0.047 Uiso 1 1 calc R U . . .
C51 C 0.6284(3) 0.40233(18) 0.47223(10) 0.0293(6) Uani 1 1 d . . . . .
C52 C 0.5614(3) 0.31557(17) 0.48647(9) 0.0257(5) Uani 1 1 d . . . . .
O53 O 0.4890(3) 0.26659(13) 0.45939(7) 0.0340(5) Uani 1 1 d . . . . .
C54 C 0.7112(3) 0.45482(18) 0.50671(10) 0.0312(6) Uani 1 1 d . . . . .
B61 B 0.5097(5) 0.4648(2) 0.72276(14) 0.0345(8) Uani 0.936(3) 1 d D . P A 3
F62 F 0.5529(3) 0.40876(16) 0.68586(9) 0.0564(6) Uani 0.936(3) 1 d D . P A 3
F63 F 0.5933(3) 0.54269(15) 0.72129(11) 0.0659(7) Uani 0.936(3) 1 d D . P A 3
F64 F 0.3474(3) 0.48296(16) 0.71790(11) 0.0655(7) Uani 0.936(3) 1 d D . P A 3
F65 F 0.5413(3) 0.42173(17) 0.76656(8) 0.0576(6) Uani 0.936(3) 1 d D . P A 3
B61B B 0.497(3) 0.4890(16) 0.7284(9) 0.0345(8) Uani 0.064(3) 1 d D U P A 4
F62B F 0.553(4) 0.4122(18) 0.7086(12) 0.0564(6) Uani 0.064(3) 1 d D U P A 4
F63B F 0.610(3) 0.5333(19) 0.7556(13) 0.0659(7) Uani 0.064(3) 1 d D U P A 4
F64B F 0.442(3) 0.5449(19) 0.6916(10) 0.0655(7) Uani 0.064(3) 1 d D U P A 4
F65B F 0.369(3) 0.469(2) 0.7581(10) 0.0576(6) Uani 0.064(3) 1 d D U P A 4
B71 B 0.982(10) 0.200(6) 0.502(3) 0.0330(15) Uani 0.154(9) 1 d . . P B 1
F72 F 1.066(3) 0.138(2) 0.4837(11) 0.0723(13) Uani 0.154(9) 1 d . . P B 1
F73 F 0.892(3) 0.2426(16) 0.4862(7) 0.0393(7) Uani 0.154(9) 1 d . . P B 1
F74 F 0.857(5) 0.1493(17) 0.5251(13) 0.0556(10) Uani 0.154(9) 1 d . . P B 1
F75 F 1.076(3) 0.2190(13) 0.5439(6) 0.0659(13) Uani 0.154(9) 1 d . . P B 1
B71B B 0.9620(15) 0.1928(9) 0.5093(4) 0.0330(15) Uani 0.846(9) 1 d . . P B 2
F72B F 1.1074(5) 0.1609(4) 0.49395(17) 0.0723(13) Uani 0.846(9) 1 d . . P B 2
F73B F 0.8953(4) 0.2430(2) 0.46944(13) 0.0393(7) Uani 0.846(9) 1 d . . P B 2
F74B F 0.8589(7) 0.1243(3) 0.5213(2) 0.0556(10) Uani 0.846(9) 1 d . . P B 2
F75B F 0.9870(6) 0.2490(2) 0.54876(10) 0.0659(13) Uani 0.846(9) 1 d . . P B 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 O42 2.0864(19) . ?
Fe1 O12 2.1434(19) . ?
Fe1 N32 2.150(2) . ?
Fe1 N9 2.169(2) . ?
Fe1 N2 2.177(2) . ?
Fe1 N39 2.193(2) . ?
N2 C3 1.334(4) . ?
N2 C7 1.349(3) . ?
C3 C4 1.384(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.362(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.392(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.386(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.466(4) . ?
C8 N9 1.276(3) . ?
C8 H8 0.9500 . ?
N9 N10 1.383(3) . ?
N10 C11 1.395(3) . ?
N10 C22 1.430(3) . ?
C11 O12 1.236(3) . ?
C11 C13 1.460(4) . ?
C13 C14 1.379(4) . ?
C13 C24 1.418(4) . ?
C14 C15 1.401(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.371(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.410(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.419(4) . ?
C17 C24 1.421(4) . ?
C18 C19 1.367(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.400(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.380(4) . ?
C20 H20 0.9500 . ?
C21 C24 1.408(4) . ?
C21 C22 1.472(4) . ?
C22 O23 1.213(3) . ?
N32 C33 1.330(3) . ?
N32 C37 1.359(3) . ?
C33 C34 1.393(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.375(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.398(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.380(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.473(3) . ?
C38 N39 1.278(3) . ?
C38 H38 0.9500 . ?
N39 N40 1.391(3) . ?
N40 C41 1.400(3) . ?
N40 C52 1.431(3) . ?
C41 O42 1.230(3) . ?
C41 C43 1.455(4) . ?
C43 C44 1.380(4) . ?
C43 C54 1.411(4) . ?
C44 C45 1.412(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.356(5) . ?
C45 H45 0.9500 . ?
C46 C47 1.412(5) . ?
C46 H46 0.9500 . ?
C47 C48 1.410(5) . ?
C47 C54 1.433(4) . ?
C48 C49 1.356(5) . ?
C48 H48 0.9500 . ?
C49 C50 1.420(4) . ?
C49 H49 0.9500 . ?
C50 C51 1.378(4) . ?
C50 H50 0.9500 . ?
C51 C54 1.405(4) . ?
C51 C52 1.479(4) . ?
C52 O53 1.202(3) . ?
B61 F63 1.368(4) . ?
B61 F62 1.370(4) . ?
B61 F65 1.384(4) . ?
B61 F64 1.386(4) . ?
B61B F63B 1.367(11) . ?
B61B F62B 1.367(10) . ?
B61B F65B 1.383(11) . ?
B61B F64B 1.385(11) . ?
B71 F73 1.08(10) . ?
B71 F72 1.27(10) . ?
B71 F75 1.40(9) . ?
B71 F74 1.44(6) . ?
B71B F72B 1.378(14) . ?
B71B F75B 1.386(13) . ?
B71B F74B 1.388(9) . ?
B71B F73B 1.433(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O42 Fe1 O12 99.38(8) . . ?
O42 Fe1 N32 143.13(8) . . ?
O12 Fe1 N32 92.53(8) . . ?
O42 Fe1 N9 108.18(8) . . ?
O12 Fe1 N9 71.25(7) . . ?
N32 Fe1 N9 108.69(8) . . ?
O42 Fe1 N2 98.43(9) . . ?
O12 Fe1 N2 144.05(7) . . ?
N32 Fe1 N2 91.62(8) . . ?
N9 Fe1 N2 73.60(8) . . ?
O42 Fe1 N39 71.43(7) . . ?
O12 Fe1 N39 91.61(7) . . ?
N32 Fe1 N39 73.49(8) . . ?
N9 Fe1 N39 162.70(8) . . ?
N2 Fe1 N39 123.69(8) . . ?
C3 N2 C7 116.9(2) . . ?
C3 N2 Fe1 127.1(2) . . ?
C7 N2 Fe1 115.95(17) . . ?
N2 C3 C4 122.8(3) . . ?
N2 C3 H3 118.6 . . ?
C4 C3 H3 118.6 . . ?
C5 C4 C3 120.4(3) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 118.0(3) . . ?
C4 C5 H5 121.0 . . ?
C6 C5 H5 121.0 . . ?
C7 C6 C5 118.6(3) . . ?
C7 C6 H6 120.7 . . ?
C5 C6 H6 120.7 . . ?
N2 C7 C6 123.4(2) . . ?
N2 C7 C8 115.6(2) . . ?
C6 C7 C8 121.0(2) . . ?
N9 C8 C7 115.6(2) . . ?
N9 C8 H8 122.2 . . ?
C7 C8 H8 122.2 . . ?
C8 N9 N10 123.2(2) . . ?
C8 N9 Fe1 119.05(17) . . ?
N10 N9 Fe1 117.49(15) . . ?
N9 N10 C11 111.56(19) . . ?
N9 N10 C22 123.0(2) . . ?
C11 N10 C22 125.1(2) . . ?
O12 C11 N10 119.1(2) . . ?
O12 C11 C13 123.6(2) . . ?
N10 C11 C13 117.3(2) . . ?
C11 O12 Fe1 120.30(17) . . ?
C14 C13 C24 120.3(3) . . ?
C14 C13 C11 120.1(2) . . ?
C24 C13 C11 119.6(2) . . ?
C13 C14 C15 120.0(3) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C16 C15 C14 120.8(3) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C15 C16 C17 121.0(3) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
C16 C17 C18 122.8(3) . . ?
C16 C17 C24 118.4(3) . . ?
C18 C17 C24 118.8(3) . . ?
C19 C18 C17 120.9(3) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C18 C19 C20 120.3(3) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C21 C20 C19 120.3(3) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C20 C21 C24 120.8(3) . . ?
C20 C21 C22 118.9(2) . . ?
C24 C21 C22 120.3(2) . . ?
O23 C22 N10 120.8(2) . . ?
O23 C22 C21 124.1(2) . . ?
N10 C22 C21 115.0(2) . . ?
C21 C24 C13 121.5(2) . . ?
C21 C24 C17 118.9(2) . . ?
C13 C24 C17 119.6(2) . . ?
C33 N32 C37 118.0(2) . . ?
C33 N32 Fe1 125.97(19) . . ?
C37 N32 Fe1 115.61(16) . . ?
N32 C33 C34 122.8(3) . . ?
N32 C33 H33 118.6 . . ?
C34 C33 H33 118.6 . . ?
C35 C34 C33 119.0(3) . . ?
C35 C34 H34 120.5 . . ?
C33 C34 H34 120.5 . . ?
C34 C35 C36 119.0(3) . . ?
C34 C35 H35 120.5 . . ?
C36 C35 H35 120.5 . . ?
C37 C36 C35 118.5(3) . . ?
C37 C36 H36 120.7 . . ?
C35 C36 H36 120.7 . . ?
N32 C37 C36 122.6(2) . . ?
N32 C37 C38 115.8(2) . . ?
C36 C37 C38 121.5(2) . . ?
N39 C38 C37 114.6(2) . . ?
N39 C38 H38 122.7 . . ?
C37 C38 H38 122.7 . . ?
C38 N39 N40 125.2(2) . . ?
C38 N39 Fe1 117.83(17) . . ?
N40 N39 Fe1 116.44(15) . . ?
N39 N40 C41 110.3(2) . . ?
N39 N40 C52 124.0(2) . . ?
C41 N40 C52 125.0(2) . . ?
O42 C41 N40 119.6(2) . . ?
O42 C41 C43 122.7(2) . . ?
N40 C41 C43 117.7(2) . . ?
C41 O42 Fe1 121.96(18) . . ?
C44 C43 C54 121.2(3) . . ?
C44 C43 C41 119.6(3) . . ?
C54 C43 C41 119.2(2) . . ?
C43 C44 C45 119.7(3) . . ?
C43 C44 H44 120.2 . . ?
C45 C44 H44 120.2 . . ?
C46 C45 C44 120.4(3) . . ?
C46 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
C45 C46 C47 121.6(3) . . ?
C45 C46 H46 119.2 . . ?
C47 C46 H46 119.2 . . ?
C48 C47 C46 123.2(3) . . ?
C48 C47 C54 118.3(3) . . ?
C46 C47 C54 118.5(3) . . ?
C49 C48 C47 121.5(3) . . ?
C49 C48 H48 119.2 . . ?
C47 C48 H48 119.2 . . ?
C48 C49 C50 120.4(3) . . ?
C48 C49 H49 119.8 . . ?
C50 C49 H49 119.8 . . ?
C51 C50 C49 119.7(3) . . ?
C51 C50 H50 120.1 . . ?
C49 C50 H50 120.1 . . ?
C50 C51 C54 120.7(3) . . ?
C50 C51 C52 118.8(3) . . ?
C54 C51 C52 120.4(2) . . ?
O53 C52 N40 120.2(2) . . ?
O53 C52 C51 124.8(2) . . ?
N40 C52 C51 115.0(2) . . ?
C51 C54 C43 122.1(2) . . ?
C51 C54 C47 119.3(3) . . ?
C43 C54 C47 118.5(3) . . ?
F63 B61 F62 111.6(3) . . ?
F63 B61 F65 109.8(3) . . ?
F62 B61 F65 107.3(3) . . ?
F63 B61 F64 109.0(3) . . ?
F62 B61 F64 108.7(3) . . ?
F65 B61 F64 110.3(3) . . ?
F63B B61B F62B 112.9(15) . . ?
F63B B61B F65B 108.7(14) . . ?
F62B B61B F65B 108.7(14) . . ?
F63B B61B F64B 108.3(14) . . ?
F62B B61B F64B 110.0(14) . . ?
F65B B61B F64B 108.1(14) . . ?
F73 B71 F72 131(7) . . ?
F73 B71 F75 125(8) . . ?
F72 B71 F75 100(7) . . ?
F73 B71 F74 89(6) . . ?
F72 B71 F74 101(6) . . ?
F75 B71 F74 99(4) . . ?
F72B B71B F75B 109.3(9) . . ?
F72B B71B F74B 111.4(10) . . ?
F75B B71B F74B 111.0(6) . . ?
F72B B71B F73B 106.6(5) . . ?
F75B B71B F73B 108.6(9) . . ?
F74B B71B F73B 109.8(9) . . ?

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
C7 N2 C3 C4 -1.2(4) . . . . ?
Fe1 N2 C3 C4 175.2(2) . . . . ?
N2 C3 C4 C5 1.3(5) . . . . ?
C3 C4 C5 C6 -0.1(5) . . . . ?
C4 C5 C6 C7 -1.2(4) . . . . ?
C3 N2 C7 C6 -0.2(4) . . . . ?
Fe1 N2 C7 C6 -177.1(2) . . . . ?
C3 N2 C7 C8 178.9(2) . . . . ?
Fe1 N2 C7 C8 2.1(3) . . . . ?
C5 C6 C7 N2 1.4(4) . . . . ?
C5 C6 C7 C8 -177.6(3) . . . . ?
N2 C7 C8 N9 -4.2(4) . . . . ?
C6 C7 C8 N9 174.9(2) . . . . ?
C7 C8 N9 N10 178.0(2) . . . . ?
C7 C8 N9 Fe1 4.4(3) . . . . ?
C8 N9 N10 C11 -170.5(2) . . . . ?
Fe1 N9 N10 C11 3.2(2) . . . . ?
C8 N9 N10 C22 15.2(4) . . . . ?
Fe1 N9 N10 C22 -171.00(18) . . . . ?
N9 N10 C11 O12 1.2(3) . . . . ?
C22 N10 C11 O12 175.3(2) . . . . ?
N9 N10 C11 C13 179.1(2) . . . . ?
C22 N10 C11 C13 -6.8(4) . . . . ?
N10 C11 O12 Fe1 -5.3(3) . . . . ?
C13 C11 O12 Fe1 176.98(18) . . . . ?
O12 C11 C13 C14 -1.6(4) . . . . ?
N10 C11 C13 C14 -179.4(2) . . . . ?
O12 C11 C13 C24 175.6(2) . . . . ?
N10 C11 C13 C24 -2.2(4) . . . . ?
C24 C13 C14 C15 0.1(4) . . . . ?
C11 C13 C14 C15 177.3(2) . . . . ?
C13 C14 C15 C16 -1.4(4) . . . . ?
C14 C15 C16 C17 1.2(4) . . . . ?
C15 C16 C17 C18 -179.6(3) . . . . ?
C15 C16 C17 C24 0.3(4) . . . . ?
C16 C17 C18 C19 -178.8(3) . . . . ?
C24 C17 C18 C19 1.3(5) . . . . ?
C17 C18 C19 C20 -0.6(5) . . . . ?
C18 C19 C20 C21 0.0(5) . . . . ?
C19 C20 C21 C24 -0.3(4) . . . . ?
C19 C20 C21 C22 178.3(3) . . . . ?
N9 N10 C22 O23 6.0(4) . . . . ?
C11 N10 C22 O23 -167.4(2) . . . . ?
N9 N10 C22 C21 -173.6(2) . . . . ?
C11 N10 C22 C21 12.9(4) . . . . ?
C20 C21 C22 O23 -8.7(4) . . . . ?
C24 C21 C22 O23 169.9(3) . . . . ?
C20 C21 C22 N10 170.9(2) . . . . ?
C24 C21 C22 N10 -10.4(4) . . . . ?
C20 C21 C24 C13 -178.8(3) . . . . ?
C22 C21 C24 C13 2.6(4) . . . . ?
C20 C21 C24 C17 1.1(4) . . . . ?
C22 C21 C24 C17 -177.5(2) . . . . ?
C14 C13 C24 C21 -178.7(3) . . . . ?
C11 C13 C24 C21 4.1(4) . . . . ?
C14 C13 C24 C17 1.3(4) . . . . ?
C11 C13 C24 C17 -175.9(2) . . . . ?
C16 C17 C24 C21 178.5(3) . . . . ?
C18 C17 C24 C21 -1.6(4) . . . . ?
C16 C17 C24 C13 -1.5(4) . . . . ?
C18 C17 C24 C13 178.3(3) . . . . ?
C37 N32 C33 C34 -0.7(4) . . . . ?
Fe1 N32 C33 C34 171.6(2) . . . . ?
N32 C33 C34 C35 -0.3(4) . . . . ?
C33 C34 C35 C36 0.5(4) . . . . ?
C34 C35 C36 C37 0.3(4) . . . . ?
C33 N32 C37 C36 1.5(4) . . . . ?
Fe1 N32 C37 C36 -171.56(19) . . . . ?
C33 N32 C37 C38 -175.5(2) . . . . ?
Fe1 N32 C37 C38 11.4(3) . . . . ?
C35 C36 C37 N32 -1.3(4) . . . . ?
C35 C36 C37 C38 175.5(2) . . . . ?
N32 C37 C38 N39 1.0(3) . . . . ?
C36 C37 C38 N39 -176.0(2) . . . . ?
C37 C38 N39 N40 176.0(2) . . . . ?
C37 C38 N39 Fe1 -13.0(3) . . . . ?
C38 N39 N40 C41 176.6(2) . . . . ?
Fe1 N39 N40 C41 5.5(3) . . . . ?
C38 N39 N40 C52 -12.5(4) . . . . ?
Fe1 N39 N40 C52 176.38(19) . . . . ?
N39 N40 C41 O42 -1.9(4) . . . . ?
C52 N40 C41 O42 -172.7(3) . . . . ?
N39 N40 C41 C43 179.2(2) . . . . ?
C52 N40 C41 C43 8.4(4) . . . . ?
N40 C41 O42 Fe1 -3.0(4) . . . . ?
C43 C41 O42 Fe1 175.9(2) . . . . ?
O42 C41 C43 C44 -4.6(5) . . . . ?
N40 C41 C43 C44 174.2(3) . . . . ?
O42 C41 C43 C54 175.8(3) . . . . ?
N40 C41 C43 C54 -5.3(4) . . . . ?
C54 C43 C44 C45 -1.0(6) . . . . ?
C41 C43 C44 C45 179.5(3) . . . . ?
C43 C44 C45 C46 0.2(6) . . . . ?
C44 C45 C46 C47 0.7(7) . . . . ?
C45 C46 C47 C48 179.6(4) . . . . ?
C45 C46 C47 C54 -0.9(6) . . . . ?
C46 C47 C48 C49 179.1(4) . . . . ?
C54 C47 C48 C49 -0.5(5) . . . . ?
C47 C48 C49 C50 0.7(6) . . . . ?
C48 C49 C50 C51 0.2(5) . . . . ?
C49 C50 C51 C54 -1.3(5) . . . . ?
C49 C50 C51 C52 178.4(3) . . . . ?
N39 N40 C52 O53 5.2(4) . . . . ?
C41 N40 C52 O53 174.8(3) . . . . ?
N39 N40 C52 C51 -175.7(2) . . . . ?
C41 N40 C52 C51 -6.2(4) . . . . ?
C50 C51 C52 O53 0.3(4) . . . . ?
C54 C51 C52 O53 180.0(3) . . . . ?
C50 C51 C52 N40 -178.7(3) . . . . ?
C54 C51 C52 N40 1.0(4) . . . . ?
C50 C51 C54 C43 -178.8(3) . . . . ?
C52 C51 C54 C43 1.5(4) . . . . ?
C50 C51 C54 C47 1.5(4) . . . . ?
C52 C51 C54 C47 -178.2(3) . . . . ?
C44 C43 C54 C51 -178.9(3) . . . . ?
C41 C43 C54 C51 0.7(5) . . . . ?
C44 C43 C54 C47 0.8(5) . . . . ?
C41 C43 C54 C47 -179.6(3) . . . . ?
C48 C47 C54 C51 -0.6(5) . . . . ?
C46 C47 C54 C51 179.8(3) . . . . ?
C48 C47 C54 C43 179.7(3) . . . . ?
C46 C47 C54 C43 0.1(5) . . . . ?

_refine_diff_density_max         1.889
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.076



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

data_yg_wl_mono3_RT
_database_code_depnum_ccdc_archive 'CCDC 2241857'
loop_
_audit_author_name
_audit_author_address
'Koen Robeyns'
;UCLouvain
Belgium
;
_audit_update_record             
;
2023-02-14 deposited with the CCDC.	2023-07-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H22 Fe N6 O4, 2(B F4)'
_chemical_formula_sum            'C36 H22 B2 F8 Fe N6 O4'
_chemical_formula_weight         832.06

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   8.6034(2)
_cell_length_b                   15.1618(4)
_cell_length_c                   27.2871(6)
_cell_angle_alpha                90
_cell_angle_beta                 91.621(2)
_cell_angle_gamma                90
_cell_volume                     3558.01(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9109
_cell_measurement_theta_min      2.8350
_cell_measurement_theta_max      26.0770

_exptl_crystal_description       rod
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_F_000             1680
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    0.516
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.96831
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?



_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec microfocus source'
_diffrn_measurement_device_type  'MAR345 image plate'
_diffrn_measurement_method       
;
'150 images, ΔΦ 1.2° '
;
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24904
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.841
_diffrn_reflns_theta_max         26.188
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             7063
_reflns_number_gt                5537
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       MAR
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_atom_sites_solution_primary     'dual space'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2008)'
_computing_publication_material  
;
'MERCURY (Macrae et al., 2008), Platon (Spek, 2009)'
;





_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0651P)²+5.9566P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7063
_refine_ls_number_parameters     546
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0880
_refine_ls_R_factor_gt           0.0719
_refine_ls_wR_factor_ref         0.1860
_refine_ls_wR_factor_gt          0.1763
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.59864(7) 0.18611(4) 0.63330(2) 0.0585(2) Uani 1 1 d . . . . .
N2 N 0.8105(4) 0.1212(2) 0.65758(12) 0.0661(9) Uani 1 1 d . . . . .
C3 C 0.9249(7) 0.0913(4) 0.6298(2) 0.0945(16) Uani 1 1 d . . . . .
H3 H 0.911013 0.093681 0.595891 0.113 Uiso 1 1 calc R U . . .
C4 C 1.0614(7) 0.0573(4) 0.6487(3) 0.107(2) Uani 1 1 d . . . . .
H4 H 1.137877 0.038288 0.627697 0.129 Uiso 1 1 calc R U . . .
C5 C 1.0849(6) 0.0514(4) 0.6970(3) 0.0947(17) Uani 1 1 d . . . . .
H5 H 1.177394 0.028245 0.710026 0.114 Uiso 1 1 calc R U . . .
C6 C 0.9694(5) 0.0802(3) 0.72783(19) 0.0770(12) Uani 1 1 d . . . . .
H6 H 0.981470 0.075972 0.761725 0.092 Uiso 1 1 calc R U . . .
C7 C 0.8370(5) 0.1151(3) 0.70639(14) 0.0592(9) Uani 1 1 d . . . . .
C8 C 0.7112(4) 0.1500(3) 0.73591(14) 0.0592(9) Uani 1 1 d . . . . .
H8 H 0.713135 0.145153 0.769895 0.071 Uiso 1 1 calc R U . . .
N9 N 0.6000(3) 0.18691(19) 0.71270(10) 0.0496(7) Uani 1 1 d . . . . .
N10 N 0.4688(3) 0.2201(2) 0.73457(10) 0.0498(7) Uani 1 1 d . . . . .
C11 C 0.3538(4) 0.2439(2) 0.70018(13) 0.0525(8) Uani 1 1 d . . . . .
O12 O 0.3768(3) 0.23231(19) 0.65617(9) 0.0647(7) Uani 1 1 d . . . . .
C13 C 0.2081(4) 0.2775(3) 0.71838(15) 0.0582(9) Uani 1 1 d . . . . .
C14 C 0.0877(5) 0.3003(3) 0.68596(18) 0.0714(11) Uani 1 1 d . . . . .
H14 H 0.100684 0.295984 0.652320 0.086 Uiso 1 1 calc R U . . .
C15 C -0.0535(5) 0.3297(3) 0.7043(2) 0.0835(14) Uani 1 1 d . . . . .
H15 H -0.133598 0.346388 0.682648 0.100 Uiso 1 1 calc R U . . .
C16 C -0.0749(6) 0.3342(3) 0.7536(2) 0.0883(15) Uani 1 1 d . . . . .
H16 H -0.170791 0.352481 0.764745 0.106 Uiso 1 1 calc R U . . .
C17 C 0.0428(5) 0.3122(3) 0.7879(2) 0.0763(12) Uani 1 1 d . . . . .
C18 C 0.0245(7) 0.3157(4) 0.8390(2) 0.0975(17) Uani 1 1 d . . . . .
H18 H -0.070561 0.332803 0.851309 0.117 Uiso 1 1 calc R U . . .
C19 C 0.1420(8) 0.2947(4) 0.8703(2) 0.1025(18) Uani 1 1 d . . . . .
H19 H 0.127355 0.297624 0.903900 0.123 Uiso 1 1 calc R U . . .
C20 C 0.2855(6) 0.2685(3) 0.85294(16) 0.0809(13) Uani 1 1 d . . . . .
H20 H 0.366047 0.254501 0.875013 0.097 Uiso 1 1 calc R U . . .
C21 C 0.3089(5) 0.2632(3) 0.80318(14) 0.0612(10) Uani 1 1 d . . . . .
C22 C 0.4618(5) 0.2366(3) 0.78594(13) 0.0577(9) Uani 1 1 d . . . . .
O23 O 0.5776(3) 0.2284(2) 0.81194(10) 0.0739(8) Uani 1 1 d . . . . .
C24 C 0.1889(5) 0.2839(3) 0.76958(15) 0.0618(10) Uani 1 1 d . . . . .
N32 N 0.4976(4) 0.0652(2) 0.60561(11) 0.0587(8) Uani 1 1 d . . . . .
C33 C 0.4874(5) -0.0106(3) 0.62978(16) 0.0712(11) Uani 1 1 d . . . . .
H33 H 0.539418 -0.015928 0.659982 0.085 Uiso 1 1 calc R U . . .
C34 C 0.4029(6) -0.0820(3) 0.61199(19) 0.0759(12) Uani 1 1 d . . . . .
H34 H 0.398533 -0.134118 0.629893 0.091 Uiso 1 1 calc R U . . .
C35 C 0.3271(5) -0.0747(3) 0.56836(18) 0.0732(12) Uani 1 1 d . . . . .
H35 H 0.269398 -0.121934 0.555887 0.088 Uiso 1 1 calc R U . . .
C36 C 0.3353(5) 0.0035(3) 0.54196(16) 0.0657(10) Uani 1 1 d . . . . .
H36 H 0.283384 0.009509 0.511785 0.079 Uiso 1 1 calc R U . . .
C37 C 0.4223(4) 0.0718(2) 0.56164(13) 0.0544(8) Uani 1 1 d . . . . .
C38 C 0.4457(5) 0.1545(3) 0.53514(13) 0.0574(9) Uani 1 1 d . . . . .
H38 H 0.397714 0.165881 0.504818 0.069 Uiso 1 1 calc R U . . .
N39 N 0.5360(4) 0.20984(19) 0.55641(10) 0.0515(7) Uani 1 1 d . . . . .
N40 N 0.5800(4) 0.29087(19) 0.53721(11) 0.0555(7) Uani 1 1 d . . . . .
C41 C 0.6675(5) 0.3387(3) 0.57210(14) 0.0623(10) Uani 1 1 d . . . . .
O42 O 0.6894(4) 0.30817(18) 0.61305(10) 0.0748(8) Uani 1 1 d . . . . .
C43 C 0.7259(6) 0.4244(3) 0.55717(17) 0.0746(12) Uani 1 1 d . . . . .
C44 C 0.7989(8) 0.4778(3) 0.5918(2) 0.108(2) Uani 1 1 d . . . . .
H44 H 0.807910 0.459901 0.624382 0.129 Uiso 1 1 calc R U . . .
C45 C 0.8593(9) 0.5595(4) 0.5771(3) 0.130(3) Uani 1 1 d . . . . .
H45 H 0.910708 0.595085 0.600078 0.156 Uiso 1 1 calc R U . . .
C46 C 0.8438(8) 0.5870(4) 0.5303(3) 0.116(2) Uani 1 1 d . . . . .
H46 H 0.884403 0.641448 0.521515 0.139 Uiso 1 1 calc R U . . .
C47 C 0.7681(6) 0.5354(3) 0.4947(2) 0.0901(15) Uani 1 1 d . . . . .
C48 C 0.7458(8) 0.5628(4) 0.4461(3) 0.1078(19) Uani 1 1 d . . . . .
H48 H 0.782101 0.617964 0.436906 0.129 Uiso 1 1 calc R U . . .
C49 C 0.6730(8) 0.5113(4) 0.4122(2) 0.111(2) Uani 1 1 d . . . . .
H49 H 0.662651 0.530757 0.379942 0.134 Uiso 1 1 calc R U . . .
C50 C 0.6120(6) 0.4277(4) 0.42522(19) 0.0912(15) Uani 1 1 d . . . . .
H50 H 0.561695 0.392501 0.401823 0.109 Uiso 1 1 calc R U . . .
C51 C 0.6286(5) 0.3998(3) 0.47312(16) 0.0682(11) Uani 1 1 d . . . . .
C52 C 0.5619(5) 0.3138(3) 0.48661(14) 0.0622(10) Uani 1 1 d . . . . .
O53 O 0.4955(4) 0.2644(2) 0.45889(10) 0.0845(10) Uani 1 1 d . . . . .
C54 C 0.7063(5) 0.4518(3) 0.50874(17) 0.0705(11) Uani 1 1 d . . . . .
B61 B 0.5307(11) 0.4653(5) 0.7223(4) 0.0915(19) Uani 0.742(5) 1 d D . P A 3
F62 F 0.5534(9) 0.4058(4) 0.6893(2) 0.152(2) Uani 0.742(5) 1 d D . P A 3
F63 F 0.6044(9) 0.5391(4) 0.7185(3) 0.180(3) Uani 0.742(5) 1 d D . P A 3
F64 F 0.3721(7) 0.4818(4) 0.7206(3) 0.157(2) Uani 0.742(5) 1 d D . P A 3
F65 F 0.5745(7) 0.4247(5) 0.7658(2) 0.151(2) Uani 0.742(5) 1 d D . P A 3
B61B B 0.516(2) 0.4769(10) 0.7301(6) 0.0915(19) Uani 0.258(5) 1 d D U P A 4
F62B F 0.574(3) 0.4021(10) 0.7175(6) 0.152(2) Uani 0.258(5) 1 d D U P A 4
F63B F 0.592(2) 0.5255(11) 0.7616(8) 0.180(3) Uani 0.258(5) 1 d D U P A 4
F64B F 0.491(2) 0.5314(12) 0.6898(6) 0.157(2) Uani 0.258(5) 1 d D U P A 4
F65B F 0.3806(19) 0.4609(14) 0.7545(6) 0.151(2) Uani 0.258(5) 1 d D U P A 4
B71 B 0.9743(15) 0.1969(6) 0.5093(3) 0.093(2) Uani 0.792(6) 1 d D . P B 1
F72 F 1.1004(8) 0.1699(7) 0.4943(3) 0.218(4) Uani 0.792(6) 1 d D . P B 1
F73 F 0.9029(6) 0.2464(4) 0.4741(2) 0.1308(19) Uani 0.792(6) 1 d D . P B 1
F74 F 0.8709(10) 0.1324(5) 0.5227(2) 0.169(3) Uani 0.792(6) 1 d D . P B 1
F75 F 1.0090(14) 0.2443(6) 0.5510(3) 0.220(5) Uani 0.792(6) 1 d D . P B 1
B71B B 0.984(3) 0.1932(14) 0.5147(8) 0.093(2) Uani 0.208(6) 1 d D . P B 2
F72B F 0.872(3) 0.221(3) 0.5378(11) 0.218(4) Uani 0.208(6) 1 d D . P B 2
F73B F 0.977(2) 0.2280(15) 0.4693(8) 0.1308(19) Uani 0.208(6) 1 d D . P B 2
F74B F 0.998(3) 0.1034(13) 0.5110(8) 0.169(3) Uani 0.208(6) 1 d D . P B 2
F75B F 1.113(3) 0.218(2) 0.5409(10) 0.220(5) Uani 0.208(6) 1 d D . P B 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 O42 2.089(3) . ?
Fe1 O12 2.143(3) . ?
Fe1 N32 2.156(3) . ?
Fe1 N2 2.160(4) . ?
Fe1 N9 2.166(3) . ?
Fe1 N39 2.181(3) . ?
N2 C3 1.339(6) . ?
N2 C7 1.348(5) . ?
C3 C4 1.370(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.333(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.390(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.372(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.466(5) . ?
C8 N9 1.263(5) . ?
C8 H8 0.9300 . ?
N9 N10 1.386(4) . ?
N10 C11 1.392(4) . ?
N10 C22 1.427(4) . ?
C11 O12 1.235(4) . ?
C11 C13 1.454(5) . ?
C13 C14 1.387(6) . ?
C13 C24 1.415(6) . ?
C14 C15 1.400(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.364(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.399(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.410(7) . ?
C17 C24 1.431(6) . ?
C18 C19 1.342(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.392(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.381(6) . ?
C20 H20 0.9300 . ?
C21 C24 1.397(6) . ?
C21 C22 1.465(5) . ?
C22 O23 1.213(5) . ?
N32 C33 1.329(5) . ?
N32 C37 1.351(5) . ?
C33 C34 1.384(6) . ?
C33 H33 0.9300 . ?
C34 C35 1.346(7) . ?
C34 H34 0.9300 . ?
C35 C36 1.390(6) . ?
C35 H35 0.9300 . ?
C36 C37 1.378(5) . ?
C36 H36 0.9300 . ?
C37 C38 1.464(5) . ?
C38 N39 1.272(5) . ?
C38 H38 0.9300 . ?
N39 N40 1.392(4) . ?
N40 C41 1.400(5) . ?
N40 C52 1.428(5) . ?
C41 O42 1.219(5) . ?
C41 C43 1.455(6) . ?
C43 C44 1.382(7) . ?
C43 C54 1.391(6) . ?
C44 C45 1.406(8) . ?
C44 H44 0.9300 . ?
C45 C46 1.348(9) . ?
C45 H45 0.9300 . ?
C46 C47 1.394(8) . ?
C46 H46 0.9300 . ?
C47 C48 1.396(8) . ?
C47 C54 1.431(6) . ?
C48 C49 1.352(9) . ?
C48 H48 0.9300 . ?
C49 C50 1.420(8) . ?
C49 H49 0.9300 . ?
C50 C51 1.378(6) . ?
C50 H50 0.9300 . ?
C51 C54 1.406(6) . ?
C51 C52 1.475(6) . ?
C52 O53 1.198(5) . ?
B61 F63 1.291(9) . ?
B61 F62 1.294(8) . ?
B61 F65 1.380(11) . ?
B61 F64 1.387(10) . ?
B61B F62B 1.288(11) . ?
B61B F63B 1.293(12) . ?
B61B F65B 1.380(14) . ?
B61B F64B 1.388(12) . ?
B71 F72 1.240(15) . ?
B71 F73 1.353(9) . ?
B71 F75 1.371(10) . ?
B71 F74 1.379(9) . ?
B71B F72B 1.232(19) . ?
B71B F73B 1.346(12) . ?
B71B F75B 1.364(13) . ?
B71B F74B 1.371(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
O42 Fe1 O12 97.47(13) . . ?
O42 Fe1 N32 144.13(11) . . ?
O12 Fe1 N32 91.51(12) . . ?
O42 Fe1 N2 99.59(13) . . ?
O12 Fe1 N2 144.19(11) . . ?
N32 Fe1 N2 92.77(13) . . ?
O42 Fe1 N9 105.56(11) . . ?
O12 Fe1 N9 71.72(10) . . ?
N32 Fe1 N9 110.23(11) . . ?
N2 Fe1 N9 73.46(12) . . ?
O42 Fe1 N39 71.55(11) . . ?
O12 Fe1 N39 91.62(11) . . ?
N32 Fe1 N39 73.56(11) . . ?
N2 Fe1 N39 123.63(12) . . ?
N9 Fe1 N39 162.78(11) . . ?
C3 N2 C7 115.5(4) . . ?
C3 N2 Fe1 127.5(3) . . ?
C7 N2 Fe1 116.8(3) . . ?
N2 C3 C4 123.4(5) . . ?
N2 C3 H3 118.3 . . ?
C4 C3 H3 118.3 . . ?
C5 C4 C3 120.2(5) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 119.1(5) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 H5 120.5 . . ?
C7 C6 C5 117.6(5) . . ?
C7 C6 H6 121.2 . . ?
C5 C6 H6 121.2 . . ?
N2 C7 C6 124.2(4) . . ?
N2 C7 C8 114.3(3) . . ?
C6 C7 C8 121.5(4) . . ?
N9 C8 C7 116.4(3) . . ?
N9 C8 H8 121.8 . . ?
C7 C8 H8 121.8 . . ?
C8 N9 N10 124.0(3) . . ?
C8 N9 Fe1 118.8(2) . . ?
N10 N9 Fe1 116.8(2) . . ?
N9 N10 C11 112.1(3) . . ?
N9 N10 C22 123.0(3) . . ?
C11 N10 C22 124.6(3) . . ?
O12 C11 N10 119.2(3) . . ?
O12 C11 C13 123.0(3) . . ?
N10 C11 C13 117.6(3) . . ?
C11 O12 Fe1 119.9(2) . . ?
C14 C13 C24 120.5(4) . . ?
C14 C13 C11 120.3(4) . . ?
C24 C13 C11 119.2(3) . . ?
C13 C14 C15 119.4(5) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C16 C15 C14 120.7(4) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C15 C16 C17 122.2(5) . . ?
C15 C16 H16 118.9 . . ?
C17 C16 H16 118.9 . . ?
C16 C17 C18 123.7(5) . . ?
C16 C17 C24 117.7(5) . . ?
C18 C17 C24 118.7(5) . . ?
C19 C18 C17 121.2(5) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C18 C19 C20 120.7(5) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C21 C20 C19 120.5(5) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C20 C21 C24 120.4(4) . . ?
C20 C21 C22 119.3(4) . . ?
C24 C21 C22 120.3(3) . . ?
O23 C22 N10 120.0(3) . . ?
O23 C22 C21 124.7(3) . . ?
N10 C22 C21 115.3(3) . . ?
C21 C24 C13 121.8(4) . . ?
C21 C24 C17 118.6(4) . . ?
C13 C24 C17 119.6(4) . . ?
C33 N32 C37 117.9(4) . . ?
C33 N32 Fe1 126.4(3) . . ?
C37 N32 Fe1 115.2(2) . . ?
N32 C33 C34 122.9(4) . . ?
N32 C33 H33 118.5 . . ?
C34 C33 H33 118.5 . . ?
C35 C34 C33 118.9(4) . . ?
C35 C34 H34 120.6 . . ?
C33 C34 H34 120.6 . . ?
C34 C35 C36 119.9(4) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
C37 C36 C35 118.3(4) . . ?
C37 C36 H36 120.8 . . ?
C35 C36 H36 120.8 . . ?
N32 C37 C36 122.1(4) . . ?
N32 C37 C38 115.7(3) . . ?
C36 C37 C38 122.2(4) . . ?
N39 C38 C37 115.5(3) . . ?
N39 C38 H38 122.3 . . ?
C37 C38 H38 122.3 . . ?
C38 N39 N40 125.4(3) . . ?
C38 N39 Fe1 117.5(2) . . ?
N40 N39 Fe1 116.4(2) . . ?
N39 N40 C41 110.4(3) . . ?
N39 N40 C52 123.7(3) . . ?
C41 N40 C52 125.0(3) . . ?
O42 C41 N40 119.5(3) . . ?
O42 C41 C43 123.4(4) . . ?
N40 C41 C43 117.1(4) . . ?
C41 O42 Fe1 122.0(3) . . ?
C44 C43 C54 121.0(4) . . ?
C44 C43 C41 119.0(4) . . ?
C54 C43 C41 120.0(4) . . ?
C43 C44 C45 119.0(6) . . ?
C43 C44 H44 120.5 . . ?
C45 C44 H44 120.5 . . ?
C46 C45 C44 121.1(6) . . ?
C46 C45 H45 119.5 . . ?
C44 C45 H45 119.5 . . ?
C45 C46 C47 121.2(5) . . ?
C45 C46 H46 119.4 . . ?
C47 C46 H46 119.4 . . ?
C46 C47 C48 122.9(5) . . ?
C46 C47 C54 118.7(5) . . ?
C48 C47 C54 118.4(5) . . ?
C49 C48 C47 121.8(5) . . ?
C49 C48 H48 119.1 . . ?
C47 C48 H48 119.1 . . ?
C48 C49 C50 120.7(5) . . ?
C48 C49 H49 119.6 . . ?
C50 C49 H49 119.6 . . ?
C51 C50 C49 118.9(6) . . ?
C51 C50 H50 120.6 . . ?
C49 C50 H50 120.6 . . ?
C50 C51 C54 121.2(4) . . ?
C50 C51 C52 118.5(4) . . ?
C54 C51 C52 120.2(4) . . ?
O53 C52 N40 119.7(4) . . ?
O53 C52 C51 125.2(4) . . ?
N40 C52 C51 115.1(4) . . ?
C43 C54 C51 122.1(4) . . ?
C43 C54 C47 118.9(5) . . ?
C51 C54 C47 119.0(4) . . ?
F63 B61 F62 117.6(9) . . ?
F63 B61 F65 109.5(8) . . ?
F62 B61 F65 104.2(7) . . ?
F63 B61 F64 109.0(7) . . ?
F62 B61 F64 105.7(8) . . ?
F65 B61 F64 110.7(8) . . ?
F62B B61B F63B 119.3(16) . . ?
F62B B61B F65B 108.1(14) . . ?
F63B B61B F65B 101.3(14) . . ?
F62B B61B F64B 111.4(14) . . ?
F63B B61B F64B 104.6(13) . . ?
F65B B61B F64B 111.9(14) . . ?
F72 B71 F73 109.4(8) . . ?
F72 B71 F75 106.0(10) . . ?
F73 B71 F75 112.5(9) . . ?
F72 B71 F74 115.5(11) . . ?
F73 B71 F74 107.3(8) . . ?
F75 B71 F74 106.2(8) . . ?
F72B B71B F73B 109.0(16) . . ?
F72B B71B F75B 105.9(17) . . ?
F73B B71B F75B 112.7(16) . . ?
F72B B71B F74B 116.5(18) . . ?
F73B B71B F74B 108.9(15) . . ?
F75B B71B F74B 103.8(14) . . ?

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
C7 N2 C3 C4 -0.6(8) . . . . ?
Fe1 N2 C3 C4 174.4(4) . . . . ?
N2 C3 C4 C5 1.1(10) . . . . ?
C3 C4 C5 C6 -0.1(9) . . . . ?
C4 C5 C6 C7 -1.2(8) . . . . ?
C3 N2 C7 C6 -0.8(6) . . . . ?
Fe1 N2 C7 C6 -176.4(3) . . . . ?
C3 N2 C7 C8 178.8(4) . . . . ?
Fe1 N2 C7 C8 3.2(4) . . . . ?
C5 C6 C7 N2 1.7(7) . . . . ?
C5 C6 C7 C8 -177.9(4) . . . . ?
N2 C7 C8 N9 -5.0(5) . . . . ?
C6 C7 C8 N9 174.6(4) . . . . ?
C7 C8 N9 N10 177.1(3) . . . . ?
C7 C8 N9 Fe1 4.4(5) . . . . ?
C8 N9 N10 C11 -170.1(4) . . . . ?
Fe1 N9 N10 C11 2.7(4) . . . . ?
C8 N9 N10 C22 16.6(5) . . . . ?
Fe1 N9 N10 C22 -170.6(3) . . . . ?
N9 N10 C11 O12 1.4(5) . . . . ?
C22 N10 C11 O12 174.6(3) . . . . ?
N9 N10 C11 C13 178.4(3) . . . . ?
C22 N10 C11 C13 -8.4(5) . . . . ?
N10 C11 O12 Fe1 -5.1(5) . . . . ?
C13 C11 O12 Fe1 178.1(3) . . . . ?
O12 C11 C13 C14 -1.5(6) . . . . ?
N10 C11 C13 C14 -178.3(4) . . . . ?
O12 C11 C13 C24 176.3(4) . . . . ?
N10 C11 C13 C24 -0.5(5) . . . . ?
C24 C13 C14 C15 0.1(6) . . . . ?
C11 C13 C14 C15 177.8(4) . . . . ?
C13 C14 C15 C16 -1.6(7) . . . . ?
C14 C15 C16 C17 1.7(8) . . . . ?
C15 C16 C17 C18 -179.7(5) . . . . ?
C15 C16 C17 C24 -0.3(7) . . . . ?
C16 C17 C18 C19 -179.3(6) . . . . ?
C24 C17 C18 C19 1.3(8) . . . . ?
C17 C18 C19 C20 -0.2(10) . . . . ?
C18 C19 C20 C21 -0.4(9) . . . . ?
C19 C20 C21 C24 -0.1(8) . . . . ?
C19 C20 C21 C22 179.2(5) . . . . ?
N9 N10 C22 O23 5.9(6) . . . . ?
C11 N10 C22 O23 -166.6(4) . . . . ?
N9 N10 C22 C21 -174.1(3) . . . . ?
C11 N10 C22 C21 13.4(5) . . . . ?
C20 C21 C22 O23 -9.1(7) . . . . ?
C24 C21 C22 O23 170.2(4) . . . . ?
C20 C21 C22 N10 170.9(4) . . . . ?
C24 C21 C22 N10 -9.8(6) . . . . ?
C20 C21 C24 C13 -178.8(4) . . . . ?
C22 C21 C24 C13 1.9(6) . . . . ?
C20 C21 C24 C17 1.2(6) . . . . ?
C22 C21 C24 C17 -178.0(4) . . . . ?
C14 C13 C24 C21 -178.7(4) . . . . ?
C11 C13 C24 C21 3.5(6) . . . . ?
C14 C13 C24 C17 1.3(6) . . . . ?
C11 C13 C24 C17 -176.5(4) . . . . ?
C16 C17 C24 C21 178.8(4) . . . . ?
C18 C17 C24 C21 -1.8(7) . . . . ?
C16 C17 C24 C13 -1.2(6) . . . . ?
C18 C17 C24 C13 178.2(4) . . . . ?
C37 N32 C33 C34 -0.4(6) . . . . ?
Fe1 N32 C33 C34 171.2(3) . . . . ?
N32 C33 C34 C35 -0.1(7) . . . . ?
C33 C34 C35 C36 0.3(7) . . . . ?
C34 C35 C36 C37 0.1(6) . . . . ?
C33 N32 C37 C36 0.8(6) . . . . ?
Fe1 N32 C37 C36 -171.7(3) . . . . ?
C33 N32 C37 C38 -176.1(4) . . . . ?
Fe1 N32 C37 C38 11.3(4) . . . . ?
C35 C36 C37 N32 -0.7(6) . . . . ?
C35 C36 C37 C38 176.1(4) . . . . ?
N32 C37 C38 N39 1.0(5) . . . . ?
C36 C37 C38 N39 -176.0(4) . . . . ?
C37 C38 N39 N40 177.2(3) . . . . ?
C37 C38 N39 Fe1 -12.9(4) . . . . ?
C38 N39 N40 C41 174.1(4) . . . . ?
Fe1 N39 N40 C41 4.1(4) . . . . ?
C38 N39 N40 C52 -16.3(6) . . . . ?
Fe1 N39 N40 C52 173.7(3) . . . . ?
N39 N40 C41 O42 -2.5(5) . . . . ?
C52 N40 C41 O42 -171.9(4) . . . . ?
N39 N40 C41 C43 178.5(4) . . . . ?
C52 N40 C41 C43 9.1(6) . . . . ?
N40 C41 O42 Fe1 -0.5(6) . . . . ?
C43 C41 O42 Fe1 178.5(3) . . . . ?
O42 C41 C43 C44 -5.6(8) . . . . ?
N40 C41 C43 C44 173.4(5) . . . . ?
O42 C41 C43 C54 175.1(5) . . . . ?
N40 C41 C43 C54 -5.9(7) . . . . ?
C54 C43 C44 C45 -2.5(10) . . . . ?
C41 C43 C44 C45 178.2(6) . . . . ?
C43 C44 C45 C46 1.5(12) . . . . ?
C44 C45 C46 C47 -0.3(12) . . . . ?
C45 C46 C47 C48 178.1(7) . . . . ?
C45 C46 C47 C54 0.0(10) . . . . ?
C46 C47 C48 C49 179.5(7) . . . . ?
C54 C47 C48 C49 -2.4(10) . . . . ?
C47 C48 C49 C50 1.9(11) . . . . ?
C48 C49 C50 C51 -0.2(10) . . . . ?
C49 C50 C51 C54 -0.9(8) . . . . ?
C49 C50 C51 C52 178.7(5) . . . . ?
N39 N40 C52 O53 5.6(6) . . . . ?
C41 N40 C52 O53 173.6(4) . . . . ?
N39 N40 C52 C51 -174.8(3) . . . . ?
C41 N40 C52 C51 -6.8(6) . . . . ?
C50 C51 C52 O53 1.4(7) . . . . ?
C54 C51 C52 O53 -179.1(5) . . . . ?
C50 C51 C52 N40 -178.2(4) . . . . ?
C54 C51 C52 N40 1.4(6) . . . . ?
C44 C43 C54 C51 -178.2(5) . . . . ?
C41 C43 C54 C51 1.1(7) . . . . ?
C44 C43 C54 C47 2.2(8) . . . . ?
C41 C43 C54 C47 -178.5(4) . . . . ?
C50 C51 C54 C43 -179.3(5) . . . . ?
C52 C51 C54 C43 1.2(7) . . . . ?
C50 C51 C54 C47 0.3(7) . . . . ?
C52 C51 C54 C47 -179.2(4) . . . . ?
C46 C47 C54 C43 -1.0(8) . . . . ?
C48 C47 C54 C43 -179.1(5) . . . . ?
C46 C47 C54 C51 179.4(5) . . . . ?
C48 C47 C54 C51 1.3(8) . . . . ?

_refine_diff_density_max         0.931
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.062



