# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_RW5_100d
_database_code_depnum_ccdc_archive 'CCDC 2411009'
loop_
_audit_author_name
_audit_author_address
'Malcolm Halcrow'
;University of Leeds
United Kingdom
;
_audit_update_record             
;
2024-12-17 deposited with the CCDC.	2025-04-10 downloaded from the CCDC.
;
_vrf_PLAT308_global              
;
PROBLEM: Single Bonded Metal Atom in Structure (Unusual) Fe1A Check        
RESPONSE: This is a whole molecule disorder refinement. Two orientations 
for each ligand were refined, which occur randomly and independently 
in the lattice. In principle, that should lead to four distinct positions 
for Fe1, but only three unique sites for Fe1 were located and refined. 
The singly bonded metal atom is an artefact of how the metal and ligand 
disorder was treated in the SHELXL input, to avoid tabulating spurious 
metric parameters. It is described properly in this cif file, and no 
other action is required.
;
_audit_creation_date             2022-05-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6383)
;
_shelx_SHELXL_version_number     2018/3

_chemical_name_common            ?
_chemical_name_systematic        
Bis[2-{4-methylpyrazol-1-yl}-6-{pyrazol-1-yl}pyridine]iron(II)di(perchlorate)
_chemical_formula_moiety         'C24 H22 Fe N10, 2(Cl O4)'
_chemical_formula_sum            'C24 H22 Cl2 Fe N10 O8'
_chemical_formula_weight         705.26
_chemical_absolute_configuration ab
_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 0.0019 0.0015 '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 0.1253 0.1495 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.2961 0.8007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0037 0.0031 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0071 0.0057 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.0570(3)
_cell_length_b                   9.1234(2)
_cell_length_c                   18.0236(4)
_cell_angle_alpha                90
_cell_angle_beta                 97.553(2)
_cell_angle_gamma                90
_cell_volume                     1476.38(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6018
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      27.97
_cell_measurement_theta_min      1.10
_exptl_absorpt_coefficient_mu    0.700
_exptl_absorpt_correction_T_min  0.906
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
DIALS 3.dev.728-gc72b5fc4a
Scaling & analysis of unmerged intensities, absorption correction 
using spherical harmonics
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       fragment
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            18774
_diffrn_reflns_point_group_measured_fraction_full 0.946
_diffrn_reflns_point_group_measured_fraction_max 0.892
_diffrn_reflns_theta_full        24.820
_diffrn_reflns_theta_max         28.997
_diffrn_reflns_theta_min         1.105
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Fluid Film Devices'
_diffrn_measurement_method       'shutterless scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.68890
_diffrn_radiation_source         'Diamond Light Source station I19'
_reflns_Friedel_coverage         0.701
_reflns_Friedel_fraction_full    0.889
_reflns_Friedel_fraction_max     0.780
_reflns_number_gt                4957
_reflns_number_total             7684
_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       'XIA2 0.4.0.438-g4431aaa (Winter, 2010)'
_computing_data_collection       'GDA - generic data acquisition software'
_computing_data_reduction        'XIA2 0.4.0.438-g4431aaa (Winter, 2010)'
_computing_molecular_graphics    'XSEED (Barbour, 2020)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.423
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details 
;
 Flack x determined using 1735 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.004(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     565
_refine_ls_number_reflns         7684
_refine_ls_number_restraints     193
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_gt           0.0560
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0961P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1542
_refine_ls_wR_factor_ref         0.1690
_refine_special_details          
;
 An initial refinement of the complex cation yielded a model with large,
 elongated displacement ellipsoids at its periphery, with several 
 unrealistic C-C and C-N bond distances. There was also clear evidence 
 of disorder of the methyl group on each ligand, about their two 
 pyrazolyl C4 atom sites. These anomalies were addressed with a whole
 molecule disorder model. Two orientations were modelled for each 
 ligand, with equivalent C-C and C-N bond lengths in each disorder site 
 constrained to be the same (SHELXL SADI instruction). The occupancy 
 ratio of the disorder sites for ligand N2-C18 was refined as 0.60:0.40, 
 while for ligand N19-C35 it was 0.80:0.20 (there is no reason why these 
 should be the same). 

 The ligand disorder implies the iron atom should be disordered over four 
 positions, with occupancies of 0.48, 0.32, 0.12 and 0.08. In practise
 three iron atom positions were identified in the Fourier map, and refined
 with occupancies of 0.50, 0.25 and 0.25. The most realistic combinations
 of Fe-N distances to each iron site, which are allowed by the model, are
 tabulated below. These parameters should be interpreted with care, however.

 Both perchlorate ions are also disordered, and were each modelled over two
 half-occupied orientations using the refined distance restraints listed below.
 The Ueq displacement ellipsoids of the partial Cl atoms in one anion were
 also constrained to be the same (SHELXL SIMU instruction).

 All non-H atoms with occupancy >=0.5 in the complex cation, plus the 
 half-occupied Cl atoms, were refined anisotropically. H atoms were placed in
 calculated positions and refined using a riding model.
;
_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
2. Restrained distances
 Cl3A-O37A
 1.43955 with sigma of 0.02
 Cl3A-O38A
 1.43955 with sigma of 0.02
 Cl3A-O39A
 1.43955 with sigma of 0.02
 Cl3A-O40A
 1.43955 with sigma of 0.02
 Cl3B-O37B
 1.43955 with sigma of 0.02
 Cl3B-O38B
 1.43955 with sigma of 0.02
 Cl3B-O39B
 1.43955 with sigma of 0.02
 Cl3B-O40B
 1.43955 with sigma of 0.02
 O37A-O38A
 2.350785 with sigma of 0.02
 O37A-O39A
 2.350785 with sigma of 0.02
 O37A-O40A
 2.350785 with sigma of 0.02
 O38A-O39A
 2.350785 with sigma of 0.02
 O38A-O40A
 2.350785 with sigma of 0.02
 O39A-O40A
 2.350785 with sigma of 0.02
 O37B-O38B
 2.350785 with sigma of 0.02
 O37B-O39B
 2.350785 with sigma of 0.02
 O37B-O40B
 2.350785 with sigma of 0.02
 O38B-O39B
 2.350785 with sigma of 0.02
 O38B-O40B
 2.350785 with sigma of 0.02
 O39B-O40B
 2.350785 with sigma of 0.02
 Cl4A-O42A
 1.43955 with sigma of 0.02
 Cl4A-O43A
 1.43955 with sigma of 0.02
 Cl4A-O44A
 1.43955 with sigma of 0.02
 Cl4A-O45A
 1.43955 with sigma of 0.02
 Cl4B-O42B
 1.43955 with sigma of 0.02
 Cl4B-O43B
 1.43955 with sigma of 0.02
 Cl4B-O44B
 1.43955 with sigma of 0.02
 Cl4B-O45B
 1.43955 with sigma of 0.02
 O42A-O43A
 2.350785 with sigma of 0.02
 O42A-O44A
 2.350785 with sigma of 0.02
 O42A-O45A
 2.350785 with sigma of 0.02
 O43A-O44A
 2.350785 with sigma of 0.02
 O43A-O45A
 2.350785 with sigma of 0.02
 O44A-O45A
 2.350785 with sigma of 0.02
 O42B-O43B
 2.350785 with sigma of 0.02
 O42B-O44B
 2.350785 with sigma of 0.02
 O42B-O45B
 2.350785 with sigma of 0.02
 O43B-O44B
 2.350785 with sigma of 0.02
 O43B-O45B
 2.350785 with sigma of 0.02
 O44B-O45B
 2.350785 with sigma of 0.02
 N2A-C3A \\sim N2A-C7A \\sim N2B-C3B \\sim N2B-C7B
 with sigma of 0.01
 N19A-C20A \\sim N19A-C24A \\sim N19B-C20B \\sim N19B-C24B
 with sigma of 0.01
 C20A-C21A \\sim C23A-C24A \\sim C20B-C21B \\sim C23B-C24B
 with sigma of 0.01
 C21A-C22A \\sim C22A-C23A \\sim C21B-C22B \\sim C22B-C23B
 with sigma of 0.01
 C20A-N25A \\sim C24A-N30A \\sim C20B-N25B \\sim C24B-N30B
 with sigma of 0.01
 N8A-N9A \\sim N13A-N14A \\sim N8B-N9B \\sim N13B-N14B
 with sigma of 0.01
 N25A-N26A \\sim N30A-N31A \\sim N25B-N26B \\sim N30B-N31B
 with sigma of 0.01
 N9A-C10A \\sim N14A-C15A \\sim N9B-C10B \\sim N14B-C15B
 with sigma of 0.01
 N8A-C11A \\sim N9A-C11A \\sim N8B-C11B \\sim N9B-C11B
 with sigma of 0.01
 N8A-C10A \\sim N9A-C12A \\sim N8B-C10B \\sim N9B-C12B
 with sigma of 0.01
 N13A-C16A \\sim N14A-C16A \\sim N13B-C16B \\sim N14B-C16B
 with sigma of 0.01
 N13A-C15A \\sim N14A-C17A \\sim N13B-C15B \\sim N14B-C17B
 with sigma of 0.01
 N25A-C28A \\sim N26A-C28A \\sim N25B-C28B \\sim N26B-C28B
 with sigma of 0.01
 N25A-C27A \\sim N26A-C29A \\sim N25B-C27B \\sim N26B-C29B
 with sigma of 0.01
 N26A-C27A \\sim N31A-C32A \\sim N26B-C27B \\sim N31B-C32B
 with sigma of 0.01
 N30A-C33A \\sim N31A-C33A \\sim N30B-C33B \\sim N31B-C33B
 with sigma of 0.01
 N30A-C32A \\sim N31A-C34A \\sim N30B-C32B \\sim N31B-C34B
 with sigma of 0.01
 N8A-C12A \\sim N13A-C17A \\sim N8B-C12B \\sim N13B-C17B
 with sigma of 0.01
 N25A-C29A \\sim N30A-C34A \\sim N25B-C29B \\sim N30B-C34B
 with sigma of 0.01
 C10A-C11A \\sim C15A-C16A \\sim C10B-C11B \\sim C15B-C16B
 with sigma of 0.01
 C27A-C28A \\sim C32A-C33A \\sim C27B-C28B \\sim C32B-C33B
 with sigma of 0.01
 C11A-C12A \\sim C16A-C17A \\sim C11B-C12B \\sim C16B-C17B
 with sigma of 0.01
 C28A-C29A \\sim C33A-C34A \\sim C28B-C29B \\sim C33B-C34B
 with sigma of 0.01
 C11A-C18A \\sim C28B-C35A \\sim C16B-C18B \\sim C33B-C35B
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
N25B \\sim N26B \\sim C27B \\sim C28B \\sim C29B: within 2A with sigma of 0.005
and sigma for terminal atoms of 0.01 within 2A
Cl3A \\sim Cl3B: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
4. Others
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=FVAR(1)
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1.633*FVAR(2)
 Fixed Sof: Fe1A(0.5) Fe1B(0.25) Fe1C(0.25) N2A(0.6) C3A(0.6) C4A(0.6)
 H4A(0.6) C5A(0.6) H5A(0.6) C6A(0.6) H6A(0.6) C7A(0.6) N8A(0.6) N9A(0.6)
 C10A(0.6) H10A(0.6) C11A(0.6) C12A(0.6) H12A(0.6) N13A(0.6) N14A(0.6)
 C15A(0.6) H15A(0.6) C16A(0.6) H16A(0.6) C17A(0.6) H17A(0.6) C18A(0.6)
 H18A(0.6) H18B(0.6) H18C(0.6) N19A(0.8) C20A(0.8) C21A(0.8) H21A(0.8)
 C22A(0.8) H22A(0.8) C23A(0.8) H23A(0.8) C24A(0.8) N25A(0.8) N26A(0.8)
 C27A(0.8) H27A(0.8) C28A(0.8) C29A(0.8) H29A(0.8) N30A(0.8) N31A(0.8)
 C32A(0.8) H32A(0.8) C33A(0.8) H33A(0.8) C34A(0.8) H34A(0.8) C35A(0.8)
 H35A(0.8) H35B(0.8) H35C(0.8) N2B(0.4) C3B(0.4) C4B(0.4) H4B(0.4) C5B(0.4)
 H5B(0.4) C6B(0.4) H6B(0.4) C7B(0.4) N8B(0.4) N9B(0.4) C10B(0.4) H10B(0.4)
 C11B(0.4) H11B(0.4) C12B(0.4) H12B(0.4) N13B(0.4) N14B(0.4) C15B(0.4)
 H15B(0.4) C16B(0.4) C17B(0.4) H17B(0.4) C18B(0.4) H18D(0.4) H18E(0.4)
 H18F(0.4) N19B(0.2) C20B(0.2) C21B(0.2) H21B(0.2) C22B(0.2) H22B(0.2)
 C23B(0.2) H23B(0.2) C24B(0.2) N25B(0.2) N26B(0.2) C27B(0.2) H27B(0.2)
 C28B(0.2) H28B(0.2) C29B(0.2) H29B(0.2) N30B(0.2) N31B(0.2) C32B(0.2)
 H32B(0.2) C33B(0.2) C34B(0.2) H34B(0.2) C35B(0.2) H35D(0.2) H35E(0.2)
 H35F(0.2) Cl3A(0.5) O37A(0.5) O38A(0.5) O39A(0.5) O40A(0.5) Cl3B(0.5)
 O37B(0.5) O38B(0.5) O39B(0.5) O40B(0.5) Cl4A(0.5) O42A(0.5) O43A(0.5)
 O44A(0.5) O45A(0.5) Cl4B(0.5) O42B(0.5) O43B(0.5) O44B(0.5) O45B(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C4A(H4A), C5A(H5A), C6A(H6A), C10A(H10A), C12A(H12A), C15A(H15A), C16A(H16A),
 C17A(H17A), C21A(H21A), C22A(H22A), C23A(H23A), C27A(H27A), C29A(H29A),
 C32A(H32A), C33A(H33A), C34A(H34A), C4B(H4B), C5B(H5B), C6B(H6B), C10B(H10B),
 C11B(H11B), C12B(H12B), C15B(H15B), C17B(H17B), C21B(H21B), C22B(H22B),
 C23B(H23B), C27B(H27B), C28B(H28B), C29B(H29B), C32B(H32B), C34B(H34B)
5.b Idealised Me refined as rotating group:
 C18A(H18A,H18B,H18C), C35A(H35A,H35B,H35C), C18B(H18D,H18E,H18F), C35B(H35D,
 H35E,H35F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Fe1A Fe 0.7512(4) 0.4435(5) 0.75275(17) 0.0485(7) Uani 0.5 1 d . . P . .
Fe1B Fe 0.6935(3) 0.4466(5) 0.73914(17) 0.0351(9) Uiso 0.25 1 d . . P . .
Fe1C Fe 0.7376(8) 0.4084(6) 0.7459(3) 0.0269(11) Uiso 0.25 1 d . . P . .
N2A N 0.7474(7) 0.4428(8) 0.6457(3) 0.0416(14) Uani 0.6 1 d D . P A 1
C3A C 0.6314(10) 0.5025(10) 0.6041(4) 0.0417(16) Uani 0.6 1 d D . P A 1
C4A C 0.6190(10) 0.5192(9) 0.5268(4) 0.0444(16) Uani 0.6 1 d . . P A 1
H4A H 0.533361 0.559695 0.497960 0.053 Uiso 0.6 1 calc R U P A 1
C5A C 0.7431(11) 0.4714(9) 0.4955(6) 0.0446(18) Uani 0.6 1 d . . P A 1
H5A H 0.744231 0.484740 0.443316 0.054 Uiso 0.6 1 calc R U P A 1
C6A C 0.8664(9) 0.4044(9) 0.5372(4) 0.0444(17) Uani 0.6 1 d . . P A 1
H6A H 0.947233 0.366702 0.514408 0.053 Uiso 0.6 1 calc R U P A 1
C7A C 0.8632(9) 0.3969(9) 0.6122(5) 0.0430(17) Uani 0.6 1 d D . P A 1
N8A N 0.5242(8) 0.5457(8) 0.6485(3) 0.0445(16) Uani 0.6 1 d D . P A 1
N9A N 0.5499(9) 0.5162(9) 0.7240(3) 0.0433(16) Uani 0.6 1 d D . P A 1
C10A C 0.4343(12) 0.5682(13) 0.7551(4) 0.052(2) Uani 0.6 1 d D . P A 1
H10A H 0.424276 0.564794 0.806889 0.063 Uiso 0.6 1 calc R U P A 1
C11A C 0.3288(11) 0.6294(12) 0.6980(5) 0.060(3) Uani 0.6 1 d D . P A 1
C12A C 0.3901(10) 0.6130(10) 0.6340(4) 0.0490(19) Uani 0.6 1 d D . P A 1
H12A H 0.345695 0.644246 0.585911 0.059 Uiso 0.6 1 calc R U P A 1
N13A N 0.9718(7) 0.3431(8) 0.6662(3) 0.0494(15) Uani 0.6 1 d D . P A 1
N14A N 0.9519(9) 0.3494(9) 0.7404(4) 0.0520(18) Uani 0.6 1 d D . P A 1
C15A C 1.0754(9) 0.3035(13) 0.7817(5) 0.063(3) Uani 0.6 1 d D . P A 1
H15A H 1.092201 0.298129 0.834800 0.076 Uiso 0.6 1 calc R U P A 1
C16A C 1.1762(10) 0.2644(13) 0.7327(5) 0.069(3) Uani 0.6 1 d D . P A 1
H16A H 1.274002 0.227614 0.746789 0.082 Uiso 0.6 1 calc R U P A 1
C17A C 1.1112(9) 0.2876(11) 0.6621(6) 0.058(2) Uani 0.6 1 d D . P A 1
H17A H 1.153970 0.268876 0.617665 0.069 Uiso 0.6 1 calc R U P A 1
C18A C 0.1783(10) 0.6920(15) 0.7111(6) 0.076(3) Uani 0.6 1 d D . P A 1
H18A H 0.190183 0.795111 0.725957 0.115 Uiso 0.6 1 calc R U P A 1
H18B H 0.139379 0.636494 0.750829 0.115 Uiso 0.6 1 calc R U P A 1
H18C H 0.108470 0.684757 0.664823 0.115 Uiso 0.6 1 calc R U P A 1
N19A N 0.7347(7) 0.4013(7) 0.8516(3) 0.0501(14) Uani 0.8 1 d D . P A 1
C20A C 0.7896(9) 0.5073(10) 0.8984(3) 0.0492(16) Uani 0.8 1 d D . P A 1
C21A C 0.7959(8) 0.4980(10) 0.9749(3) 0.0521(14) Uani 0.8 1 d D . P A 1
H21A H 0.834643 0.574665 1.007436 0.063 Uiso 0.8 1 calc R U P A 1
C22A C 0.7411(8) 0.3672(8) 1.0011(4) 0.0524(15) Uani 0.8 1 d D . P A 1
H22A H 0.741914 0.354755 1.053506 0.063 Uiso 0.8 1 calc R U P A 1
C23A C 0.6856(8) 0.2546(9) 0.9534(3) 0.0504(14) Uani 0.8 1 d D . P A 1
H23A H 0.650613 0.165458 0.972053 0.061 Uiso 0.8 1 calc R U P A 1
C24A C 0.6835(7) 0.2780(8) 0.8784(3) 0.0460(13) Uani 0.8 1 d D . P A 1
N25A N 0.8369(9) 0.6266(7) 0.8593(3) 0.0573(16) Uani 0.8 1 d D . P A 1
N26A N 0.8154(9) 0.6193(8) 0.7820(3) 0.0587(17) Uani 0.8 1 d D . P A 1
C27A C 0.8636(12) 0.7463(9) 0.7571(4) 0.062(2) Uani 0.8 1 d D . P A 1
H27A H 0.862020 0.772207 0.705993 0.074 Uiso 0.8 1 calc R U P A 1
C28A C 0.9172(10) 0.8360(10) 0.8188(4) 0.062(2) Uani 0.8 1 d D . P A 1
C29A C 0.8946(10) 0.7570(10) 0.8813(4) 0.0605(19) Uani 0.8 1 d D . P A 1
H29A H 0.916367 0.789457 0.931675 0.073 Uiso 0.8 1 calc R U P A 1
N30A N 0.6308(7) 0.1837(7) 0.8204(3) 0.0538(13) Uani 0.8 1 d D . P A 1
N31A N 0.6408(11) 0.2282(8) 0.7475(4) 0.069(2) Uani 0.8 1 d D . P A 1
C32A C 0.5919(14) 0.1190(10) 0.7030(5) 0.076(3) Uani 0.8 1 d D . P A 1
H32A H 0.586252 0.120063 0.650039 0.091 Uiso 0.8 1 calc R U P A 1
C33A C 0.5495(10) 0.0015(9) 0.7454(4) 0.070(2) Uani 0.8 1 d D . P A 1
H33A H 0.511277 -0.090599 0.727294 0.084 Uiso 0.8 1 calc R U P A 1
C34A C 0.5744(8) 0.0469(8) 0.8180(4) 0.0562(15) Uani 0.8 1 d D . P A 1
H34A H 0.555137 -0.008951 0.860157 0.067 Uiso 0.8 1 calc R U P A 1
C35A C 0.9757(10) 0.9894(9) 0.8132(5) 0.075(2) Uani 0.8 1 d . . P A 1
H35A H 0.979673 1.038069 0.861882 0.112 Uiso 0.8 1 calc R U P A 1
H35B H 0.909591 1.044291 0.775674 0.112 Uiso 0.8 1 calc R U P A 1
H35C H 1.075919 0.985638 0.798376 0.112 Uiso 0.8 1 calc R U P A 1
N2B N 0.6917(15) 0.4776(16) 0.6392(7) 0.052(3) Uiso 0.4 1 d D . P A 2
C3B C 0.5678(19) 0.5343(17) 0.6021(8) 0.051(4) Uiso 0.4 1 d D . P A 2
C4B C 0.545(2) 0.563(2) 0.5243(9) 0.067(4) Uiso 0.4 1 d . . P A 2
H4B H 0.457828 0.610056 0.500150 0.081 Uiso 0.4 1 calc R U P A 2
C5B C 0.657(2) 0.5173(19) 0.4872(10) 0.063(3) Uiso 0.4 1 d . . P A 2
H5B H 0.645499 0.532566 0.434617 0.075 Uiso 0.4 1 calc R U P A 2
C6B C 0.797(3) 0.446(2) 0.5207(10) 0.058(5) Uiso 0.4 1 d . . P A 2
H6B H 0.874630 0.415508 0.493823 0.069 Uiso 0.4 1 calc R U P A 2
C7B C 0.7967(16) 0.4306(17) 0.5999(7) 0.052(3) Uiso 0.4 1 d D . P A 2
N8B N 0.4666(15) 0.5690(15) 0.6492(6) 0.048(3) Uiso 0.4 1 d D . P A 2
N9B N 0.5024(16) 0.538(2) 0.7245(8) 0.066(5) Uiso 0.4 1 d D . P A 2
C10B C 0.387(2) 0.574(3) 0.7591(8) 0.088(9) Uiso 0.4 1 d D . P A 2
H10B H 0.380983 0.558002 0.810692 0.105 Uiso 0.4 1 calc R U P A 2
C11B C 0.2755(19) 0.639(3) 0.7071(9) 0.080(7) Uiso 0.4 1 d D . P A 2
H11B H 0.183125 0.679053 0.716839 0.096 Uiso 0.4 1 calc R U P A 2
C12B C 0.3292(17) 0.6312(17) 0.6407(7) 0.057(4) Uiso 0.4 1 d D . P A 2
H12B H 0.277924 0.664781 0.594507 0.069 Uiso 0.4 1 calc R U P A 2
N13B N 0.9095(14) 0.3753(15) 0.6438(6) 0.052(3) Uiso 0.4 1 d D . P A 2
N14B N 0.9016(13) 0.3714(15) 0.7202(6) 0.056(3) Uiso 0.4 1 d D . P A 2
C15B C 1.0274(16) 0.3159(18) 0.7547(7) 0.054(4) Uiso 0.4 1 d D . P A 2
H15B H 1.052947 0.303492 0.807136 0.064 Uiso 0.4 1 calc R U P A 2
C16B C 1.1162(15) 0.2786(19) 0.6988(8) 0.059(4) Uiso 0.4 1 d D . P A 2
C17B C 1.0417(15) 0.3172(16) 0.6323(7) 0.061(4) Uiso 0.4 1 d D . P A 2
H17B H 1.076182 0.305575 0.585094 0.074 Uiso 0.4 1 calc R U P A 2
C18B C 1.2698(15) 0.2119(18) 0.7086(9) 0.068(4) Uiso 0.4 1 d D . P A 2
H18D H 1.263663 0.109873 0.691467 0.103 Uiso 0.4 1 calc R U P A 2
H18E H 1.311341 0.215016 0.761602 0.103 Uiso 0.4 1 calc R U P A 2
H18F H 1.334174 0.267443 0.679145 0.103 Uiso 0.4 1 calc R U P A 2
N19B N 0.757(3) 0.450(2) 0.8585(13) 0.026(5) Uiso 0.2 1 d D . P A 2
C20B C 0.813(4) 0.557(3) 0.9033(12) 0.043(8) Uiso 0.2 1 d D . P A 2
C21B C 0.827(3) 0.561(3) 0.9800(12) 0.049(7) Uiso 0.2 1 d D . P A 2
H21B H 0.866155 0.643194 1.008690 0.058 Uiso 0.2 1 calc R U P A 2
C22B C 0.778(3) 0.434(3) 1.0116(16) 0.050(7) Uiso 0.2 1 d D . P A 2
H22B H 0.787540 0.426025 1.064526 0.060 Uiso 0.2 1 calc R U P A 2
C23B C 0.716(3) 0.319(3) 0.9676(11) 0.048(7) Uiso 0.2 1 d D . P A 2
H23B H 0.675821 0.235461 0.989472 0.058 Uiso 0.2 1 calc R U P A 2
C24B C 0.714(3) 0.330(2) 0.8918(11) 0.043(8) Uiso 0.2 1 d D . P A 2
N25B N 0.856(3) 0.673(2) 0.8605(12) 0.041(5) Uiso 0.2 1 d D U P A 2
N26B N 0.845(4) 0.661(2) 0.7830(13) 0.049(5) Uiso 0.2 1 d D U P A 2
C27B C 0.878(4) 0.790(3) 0.7559(10) 0.049(6) Uiso 0.2 1 d D U P A 2
H27B H 0.872065 0.813236 0.704288 0.059 Uiso 0.2 1 calc R U P A 2
C28B C 0.922(4) 0.887(2) 0.8150(12) 0.046(6) Uiso 0.2 1 d D U P A 2
H28B H 0.951927 0.986064 0.811700 0.055 Uiso 0.2 1 calc R U P A 2
C29B C 0.912(4) 0.807(3) 0.8783(11) 0.042(5) Uiso 0.2 1 d D U P A 2
H29B H 0.940467 0.841535 0.927827 0.050 Uiso 0.2 1 calc R U P A 2
N30B N 0.663(4) 0.228(3) 0.8373(12) 0.061(9) Uiso 0.2 1 d D . P A 2
N31B N 0.674(3) 0.251(3) 0.7620(13) 0.040(6) Uiso 0.2 1 d D . P A 2
C32B C 0.615(4) 0.136(3) 0.7239(11) 0.049(8) Uiso 0.2 1 d D . P A 2
H32B H 0.613169 0.121422 0.671527 0.059 Uiso 0.2 1 calc R U P A 2
C33B C 0.557(4) 0.039(3) 0.7729(15) 0.058(8) Uiso 0.2 1 d D . P A 2
C34B C 0.595(3) 0.098(3) 0.8427(14) 0.054(7) Uiso 0.2 1 d D . P A 2
H34B H 0.577149 0.053015 0.888209 0.065 Uiso 0.2 1 calc R U P A 2
C35B C 0.473(3) -0.096(3) 0.7408(17) 0.071(7) Uiso 0.2 1 d D . P A 2
H35D H 0.456059 -0.162101 0.781568 0.107 Uiso 0.2 1 calc R U P A 2
H35E H 0.531689 -0.146009 0.706575 0.107 Uiso 0.2 1 calc R U P A 2
H35F H 0.376810 -0.066004 0.713412 0.107 Uiso 0.2 1 calc R U P A 2
Cl3A Cl 0.2406(9) 0.3991(9) 0.4521(5) 0.0579(13) Uani 0.5 1 d D U P B 1
O37A O 0.2960(9) 0.3522(8) 0.5269(4) 0.0535(18) Uiso 0.5 1 d D . P B 1
O38A O 0.2024(15) 0.5527(13) 0.4433(7) 0.094(4) Uiso 0.5 1 d D . P B 1
O39A O 0.1007(9) 0.3276(11) 0.4259(5) 0.075(2) Uiso 0.5 1 d D . P B 1
O40A O 0.3547(11) 0.3591(10) 0.4040(5) 0.055(3) Uiso 0.5 1 d D . P B 1
Cl3B Cl 0.2170(12) 0.4303(12) 0.4380(5) 0.081(2) Uani 0.5 1 d D U P C 2
O37B O 0.2368(11) 0.3753(10) 0.5140(5) 0.067(2) Uiso 0.5 1 d D . P C 2
O38B O 0.2558(11) 0.5818(9) 0.4498(5) 0.064(2) Uiso 0.5 1 d D . P C 2
O39B O 0.0723(11) 0.4026(15) 0.4048(6) 0.103(3) Uiso 0.5 1 d D . P C 2
O40B O 0.3193(11) 0.3638(11) 0.3941(6) 0.063(3) Uiso 0.5 1 d D . P C 2
Cl4A Cl 0.3194(5) 0.3690(7) 0.9580(2) 0.0537(10) Uani 0.5 1 d D . P D 1
O42A O 0.3837(9) 0.3366(10) 1.0309(4) 0.0605(19) Uiso 0.5 1 d D . P D 1
O43A O 0.3371(7) 0.2440(8) 0.9082(4) 0.0445(15) Uiso 0.5 1 d D . P D 1
O44A O 0.3806(9) 0.5018(9) 0.9293(5) 0.0642(18) Uiso 0.5 1 d D . P D 1
O45A O 0.1582(8) 0.3972(9) 0.9567(4) 0.0562(17) Uiso 0.5 1 d D . P D 1
Cl4B Cl 0.2693(5) 0.3873(6) 0.9392(3) 0.0586(10) Uani 0.5 1 d D . P E 2
O42B O 0.3412(10) 0.3907(11) 1.0143(5) 0.072(2) Uiso 0.5 1 d D . P E 2
O43B O 0.3448(10) 0.2953(11) 0.8932(5) 0.066(2) Uiso 0.5 1 d D . P E 2
O44B O 0.2709(14) 0.5304(13) 0.9067(7) 0.111(4) Uiso 0.5 1 d D . P E 2
O45B O 0.1192(9) 0.3341(11) 0.9414(5) 0.070(2) Uiso 0.5 1 d D . P E 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
Fe1A N2A 1.926(6) . ?
Fe1A N9A 1.946(9) . ?
Fe1A N14A 2.048(9) . ?
Fe1A N19A 1.847(7) . ?
Fe1A N26A 1.762(7) . ?
Fe1A N31A 2.201(8) . ?
Fe1B N19A 2.053(7) . ?
Fe1B N26A 2.019(8) . ?
Fe1B N31A 2.059(8) . ?
Fe1B N2B 1.821(13) . ?
Fe1B N9B 1.908(13) . ?
Fe1B N14B 2.076(12) . ?
Fe1C N2A 1.847(8) . ?
Fe1C N9A 1.959(11) . ?
Fe1C N14A 2.029(10) . ?
Fe1C N19B 2.05(2) . ?
Fe1C N26B 2.55(2) . ?
Fe1C N31B 1.59(2) . ?
N2A C3A 1.325(10) . ?
N2A C7A 1.343(8) . ?
C3A C4A 1.390(11) . ?
C3A N8A 1.394(10) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.393(11) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.401(13) . ?
C6A H6A 0.9500 . ?
C6A C7A 1.358(11) . ?
C7A N13A 1.380(11) . ?
N8A N9A 1.377(7) . ?
N8A C12A 1.356(9) . ?
N9A C10A 1.337(10) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.423(10) . ?
C11A C12A 1.353(10) . ?
C11A C18A 1.525(11) . ?
C12A H12A 0.9500 . ?
N13A N14A 1.375(7) . ?
N13A C17A 1.371(9) . ?
N14A C15A 1.327(10) . ?
C15A H15A 0.9500 . ?
C15A C16A 1.398(9) . ?
C16A H16A 0.9500 . ?
C16A C17A 1.347(11) . ?
C17A H17A 0.9500 . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
N19A C20A 1.337(9) . ?
N19A C24A 1.332(8) . ?
C20A C21A 1.374(7) . ?
C20A N25A 1.395(9) . ?
C21A H21A 0.9500 . ?
C21A C22A 1.399(9) . ?
C22A H22A 0.9500 . ?
C22A C23A 1.392(9) . ?
C23A H23A 0.9500 . ?
C23A C24A 1.366(7) . ?
C24A N30A 1.389(9) . ?
N25A N26A 1.382(6) . ?
N25A C29A 1.339(9) . ?
N26A C27A 1.336(8) . ?
C27A H27A 0.9500 . ?
C27A C28A 1.414(8) . ?
C28A C29A 1.375(9) . ?
C28A C35A 1.504(11) . ?
C29A H29A 0.9500 . ?
N30A N31A 1.388(7) . ?
N30A C34A 1.347(9) . ?
N31A C32A 1.318(9) . ?
C32A H32A 0.9500 . ?
C32A C33A 1.399(8) . ?
C33A H33A 0.9500 . ?
C33A C34A 1.363(9) . ?
C34A H34A 0.9500 . ?
C35A H35A 0.9800 . ?
C35A H35B 0.9800 . ?
C35A H35C 0.9800 . ?
N2B C3B 1.333(11) . ?
N2B C7B 1.329(11) . ?
C3B C4B 1.41(2) . ?
C3B N8B 1.37(2) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.36(3) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.47(3) . ?
C6B H6B 0.9500 . ?
C6B C7B 1.43(2) . ?
C7B N13B 1.309(18) . ?
N8B N9B 1.382(10) . ?
N8B C12B 1.358(11) . ?
N9B C10B 1.323(12) . ?
C10B H10B 0.9500 . ?
C10B C11B 1.418(12) . ?
C11B H11B 0.9500 . ?
C11B C12B 1.352(13) . ?
C12B H12B 0.9500 . ?
N13B N14B 1.388(10) . ?
N13B C17B 1.350(11) . ?
N14B C15B 1.325(11) . ?
C15B H15B 0.9500 . ?
C15B C16B 1.412(11) . ?
C16B C17B 1.343(13) . ?
C16B C18B 1.507(13) . ?
C17B H17B 0.9500 . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
N19B C20B 1.332(13) . ?
N19B C24B 1.328(13) . ?
C20B C21B 1.371(12) . ?
C20B N25B 1.394(13) . ?
C21B H21B 0.9500 . ?
C21B C22B 1.389(13) . ?
C22B H22B 0.9500 . ?
C22B C23B 1.392(13) . ?
C23B H23B 0.9500 . ?
C23B C24B 1.369(12) . ?
C24B N30B 1.389(13) . ?
N25B N26B 1.393(11) . ?
N25B C29B 1.346(12) . ?
N26B C27B 1.324(12) . ?
C27B H27B 0.9500 . ?
C27B C28B 1.401(12) . ?
C28B H28B 0.9500 . ?
C28B C29B 1.365(13) . ?
C29B H29B 0.9500 . ?
N30B N31B 1.390(11) . ?
N30B C34B 1.343(12) . ?
N31B C32B 1.325(12) . ?
C32B H32B 0.9500 . ?
C32B C33B 1.401(12) . ?
C33B C34B 1.368(13) . ?
C33B C35B 1.522(15) . ?
C34B H34B 0.9500 . ?
C35B H35D 0.9800 . ?
C35B H35E 0.9800 . ?
C35B H35F 0.9800 . ?
Cl3A O37A 1.440(10) . ?
Cl3A O38A 1.447(13) . ?
Cl3A O39A 1.448(12) . ?
Cl3A O40A 1.479(11) . ?
Cl3B O37B 1.447(11) . ?
Cl3B O38B 1.435(14) . ?
Cl3B O39B 1.391(13) . ?
Cl3B O40B 1.430(13) . ?
Cl4A O42A 1.396(8) . ?
Cl4A O43A 1.473(8) . ?
Cl4A O44A 1.456(9) . ?
Cl4A O45A 1.480(7) . ?
Cl4B O42B 1.423(9) . ?
Cl4B O43B 1.417(10) . ?
Cl4B O44B 1.432(12) . ?
Cl4B O45B 1.449(10) . ?

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
N2A Fe1A N9A 80.9(3) . . ?
N2A Fe1A N14A 77.8(3) . . ?
N2A Fe1A N31A 90.3(3) . . ?
N9A Fe1A N14A 158.1(3) . . ?
N9A Fe1A N31A 83.6(4) . . ?
N14A Fe1A N31A 91.5(4) . . ?
N19A Fe1A N2A 166.5(4) . . ?
N19A Fe1A N9A 97.8(3) . . ?
N19A Fe1A N14A 101.7(3) . . ?
N19A Fe1A N31A 76.2(3) . . ?
N26A Fe1A N2A 105.4(3) . . ?
N26A Fe1A N9A 91.7(4) . . ?
N26A Fe1A N14A 98.7(4) . . ?
N26A Fe1A N19A 88.1(3) . . ?
N26A Fe1A N31A 162.7(3) . . ?
N19A Fe1B N31A 75.3(3) . . ?
N26A Fe1B N19A 76.1(3) . . ?
N26A Fe1B N31A 147.9(4) . . ?
N2B Fe1B N9B 84.6(6) . . ?
N2B Fe1B N14B 77.2(5) . . ?
N9B Fe1B N14B 161.5(6) . . ?
N2A Fe1C N9A 82.5(4) . . ?
N2A Fe1C N14A 80.1(4) . . ?
N9A Fe1C N14A 159.0(4) . . ?
N19B Fe1C N26B 66.1(7) . . ?
N31B Fe1C N19B 88.3(10) . . ?
N31B Fe1C N26B 154.4(11) . . ?
Fe1C N2A Fe1A 10.7(2) . . ?
C3A N2A Fe1A 118.3(5) . . ?
C3A N2A Fe1C 119.1(5) . . ?
C3A N2A C7A 118.8(6) . . ?
C7A N2A Fe1A 122.6(6) . . ?
C7A N2A Fe1C 121.8(6) . . ?
N2A C3A C4A 124.4(7) . . ?
N2A C3A N8A 110.6(7) . . ?
C4A C3A N8A 125.0(9) . . ?
C3A C4A H4A 122.9 . . ?
C3A C4A C5A 114.1(9) . . ?
C5A C4A H4A 122.9 . . ?
C4A C5A H5A 118.4 . . ?
C4A C5A C6A 123.2(9) . . ?
C6A C5A H5A 118.4 . . ?
C5A C6A H6A 122.1 . . ?
C7A C6A C5A 115.9(7) . . ?
C7A C6A H6A 122.1 . . ?
N2A C7A C6A 123.5(8) . . ?
N2A C7A N13A 108.7(7) . . ?
C6A C7A N13A 127.8(7) . . ?
N9A N8A C3A 118.2(7) . . ?
C12A N8A C3A 133.7(7) . . ?
C12A N8A N9A 108.0(5) . . ?
Fe1A N9A Fe1C 10.56(19) . . ?
N8A N9A Fe1A 111.1(4) . . ?
N8A N9A Fe1C 109.0(5) . . ?
C10A N9A Fe1A 140.1(5) . . ?
C10A N9A Fe1C 143.1(5) . . ?
C10A N9A N8A 107.8(5) . . ?
N9A C10A H10A 125.5 . . ?
N9A C10A C11A 108.9(6) . . ?
C11A C10A H10A 125.5 . . ?
C10A C11A C18A 124.4(8) . . ?
C12A C11A C10A 105.2(8) . . ?
C12A C11A C18A 130.4(8) . . ?
N8A C12A H12A 125.0 . . ?
C11A C12A N8A 110.1(7) . . ?
C11A C12A H12A 125.0 . . ?
N14A N13A C7A 119.9(6) . . ?
C17A N13A C7A 132.0(6) . . ?
C17A N13A N14A 107.9(6) . . ?
Fe1C N14A Fe1A 10.10(19) . . ?
N13A N14A Fe1A 110.8(5) . . ?
N13A N14A Fe1C 107.9(5) . . ?
C15A N14A Fe1A 140.0(5) . . ?
C15A N14A Fe1C 142.9(5) . . ?
C15A N14A N13A 108.9(5) . . ?
N14A C15A H15A 126.3 . . ?
N14A C15A C16A 107.4(7) . . ?
C16A C15A H15A 126.3 . . ?
C15A C16A H16A 125.8 . . ?
C17A C16A C15A 108.4(8) . . ?
C17A C16A H16A 125.8 . . ?
N13A C17A H17A 126.3 . . ?
C16A C17A N13A 107.4(7) . . ?
C16A C17A H17A 126.3 . . ?
C11A C18A H18A 109.5 . . ?
C11A C18A H18B 109.5 . . ?
C11A C18A H18C 109.5 . . ?
H18A C18A H18B 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
Fe1A N19A Fe1B 15.00(16) . . ?
C20A N19A Fe1A 112.8(4) . . ?
C20A N19A Fe1B 118.8(4) . . ?
C24A N19A Fe1A 127.0(5) . . ?
C24A N19A Fe1B 120.1(5) . . ?
C24A N19A C20A 120.0(6) . . ?
N19A C20A C21A 123.5(7) . . ?
N19A C20A N25A 111.0(5) . . ?
C21A C20A N25A 125.5(8) . . ?
C20A C21A H21A 122.5 . . ?
C20A C21A C22A 115.0(7) . . ?
C22A C21A H21A 122.5 . . ?
C21A C22A H22A 118.8 . . ?
C23A C22A C21A 122.4(6) . . ?
C23A C22A H22A 118.8 . . ?
C22A C23A H23A 121.5 . . ?
C24A C23A C22A 117.0(6) . . ?
C24A C23A H23A 121.5 . . ?
N19A C24A C23A 122.1(7) . . ?
N19A C24A N30A 110.6(5) . . ?
C23A C24A N30A 127.3(7) . . ?
N26A N25A C20A 117.4(5) . . ?
C29A N25A C20A 132.6(6) . . ?
C29A N25A N26A 109.9(5) . . ?
Fe1A N26A Fe1B 14.8(2) . . ?
N25A N26A Fe1A 110.1(4) . . ?
N25A N26A Fe1B 114.9(4) . . ?
C27A N26A Fe1A 142.9(4) . . ?
C27A N26A Fe1B 137.3(5) . . ?
C27A N26A N25A 106.7(5) . . ?
N26A C27A H27A 125.3 . . ?
N26A C27A C28A 109.4(6) . . ?
C28A C27A H27A 125.3 . . ?
C27A C28A C35A 125.0(7) . . ?
C29A C28A C27A 105.5(7) . . ?
C29A C28A C35A 129.4(7) . . ?
N25A C29A C28A 108.4(6) . . ?
N25A C29A H29A 125.8 . . ?
C28A C29A H29A 125.8 . . ?
N31A N30A C24A 118.2(5) . . ?
C34A N30A C24A 133.5(5) . . ?
C34A N30A N31A 108.2(5) . . ?
Fe1B N31A Fe1A 14.30(17) . . ?
N30A N31A Fe1A 107.8(5) . . ?
N30A N31A Fe1B 113.4(5) . . ?
C32A N31A Fe1A 144.6(5) . . ?
C32A N31A Fe1B 138.5(5) . . ?
C32A N31A N30A 107.2(5) . . ?
N31A C32A H32A 125.0 . . ?
N31A C32A C33A 110.0(7) . . ?
C33A C32A H32A 125.0 . . ?
C32A C33A H33A 127.2 . . ?
C34A C33A C32A 105.6(7) . . ?
C34A C33A H33A 127.2 . . ?
N30A C34A C33A 109.0(6) . . ?
N30A C34A H34A 125.5 . . ?
C33A C34A H34A 125.5 . . ?
C28A C35A H35A 109.5 . . ?
C28A C35A H35B 109.5 . . ?
C28A C35A H35C 109.5 . . ?
H35A C35A H35B 109.5 . . ?
H35A C35A H35C 109.5 . . ?
H35B C35A H35C 109.5 . . ?
C3B N2B Fe1B 117.0(10) . . ?
C7B N2B Fe1B 124.3(11) . . ?
C7B N2B C3B 118.1(14) . . ?
N2B C3B C4B 125.1(16) . . ?
N2B C3B N8B 111.6(12) . . ?
N8B C3B C4B 123.3(15) . . ?
C3B C4B H4B 123.0 . . ?
C5B C4B C3B 114.1(16) . . ?
C5B C4B H4B 123.0 . . ?
C4B C5B H5B 116.9 . . ?
C4B C5B C6B 126.3(17) . . ?
C6B C5B H5B 116.9 . . ?
C5B C6B H6B 125.1 . . ?
C7B C6B C5B 109.9(16) . . ?
C7B C6B H6B 125.1 . . ?
N2B C7B C6B 126.3(16) . . ?
N13B C7B N2B 111.0(12) . . ?
N13B C7B C6B 122.6(14) . . ?
C3B N8B N9B 118.2(11) . . ?
C12B N8B C3B 135.0(12) . . ?
C12B N8B N9B 106.8(7) . . ?
N8B N9B Fe1B 108.5(9) . . ?
C10B N9B Fe1B 142.9(11) . . ?
C10B N9B N8B 108.4(7) . . ?
N9B C10B H10B 125.3 . . ?
N9B C10B C11B 109.3(10) . . ?
C11B C10B H10B 125.3 . . ?
C10B C11B H11B 127.7 . . ?
C12B C11B C10B 104.7(11) . . ?
C12B C11B H11B 127.7 . . ?
N8B C12B H12B 124.6 . . ?
C11B C12B N8B 110.7(9) . . ?
C11B C12B H12B 124.6 . . ?
C7B N13B N14B 118.1(10) . . ?
C7B N13B C17B 134.1(11) . . ?
C17B N13B N14B 107.8(7) . . ?
N13B N14B Fe1B 108.7(7) . . ?
C15B N14B Fe1B 142.4(8) . . ?
C15B N14B N13B 108.8(7) . . ?
N14B C15B H15B 126.5 . . ?
N14B C15B C16B 107.0(9) . . ?
C16B C15B H15B 126.5 . . ?
C15B C16B C18B 128.1(13) . . ?
C17B C16B C15B 107.9(11) . . ?
C17B C16B C18B 124.0(12) . . ?
N13B C17B H17B 125.7 . . ?
C16B C17B N13B 108.5(9) . . ?
C16B C17B H17B 125.7 . . ?
C16B C18B H18D 109.5 . . ?
C16B C18B H18E 109.5 . . ?
C16B C18B H18F 109.5 . . ?
H18D C18B H18E 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C20B N19B Fe1C 135.5(15) . . ?
C24B N19B Fe1C 107.8(15) . . ?
C24B N19B C20B 116(2) . . ?
N19B C20B C21B 128(2) . . ?
N19B C20B N25B 109.6(18) . . ?
C21B C20B N25B 123(2) . . ?
C20B C21B H21B 123.3 . . ?
C20B C21B C22B 113(2) . . ?
C22B C21B H21B 123.3 . . ?
C21B C22B H22B 119.2 . . ?
C21B C22B C23B 122(3) . . ?
C23B C22B H22B 119.2 . . ?
C22B C23B H23B 121.2 . . ?
C24B C23B C22B 118(3) . . ?
C24B C23B H23B 121.2 . . ?
N19B C24B C23B 123(2) . . ?
N19B C24B N30B 108.8(18) . . ?
C23B C24B N30B 128(2) . . ?
N26B N25B C20B 120.3(19) . . ?
C29B N25B C20B 133(2) . . ?
C29B N25B N26B 106.8(7) . . ?
N25B N26B Fe1C 108.2(13) . . ?
C27B N26B Fe1C 143.4(14) . . ?
C27B N26B N25B 107.8(7) . . ?
N26B C27B H27B 125.1 . . ?
N26B C27B C28B 109.8(10) . . ?
C28B C27B H27B 125.1 . . ?
C27B C28B H28B 127.6 . . ?
C29B C28B C27B 104.8(11) . . ?
C29B C28B H28B 127.6 . . ?
N25B C29B C28B 110.4(10) . . ?
N25B C29B H29B 124.8 . . ?
C28B C29B H29B 124.8 . . ?
C24B N30B N31B 122(2) . . ?
C34B N30B C24B 131(2) . . ?
C34B N30B N31B 107.2(8) . . ?
N30B N31B Fe1C 112.9(17) . . ?
C32B N31B Fe1C 138.6(17) . . ?
C32B N31B N30B 108.2(7) . . ?
N31B C32B H32B 125.4 . . ?
N31B C32B C33B 109.2(10) . . ?
C33B C32B H32B 125.4 . . ?
C32B C33B C35B 119(2) . . ?
C34B C33B C32B 105.3(11) . . ?
C34B C33B C35B 136(2) . . ?
N30B C34B C33B 110.0(10) . . ?
N30B C34B H34B 125.0 . . ?
C33B C34B H34B 125.0 . . ?
C33B C35B H35D 109.5 . . ?
C33B C35B H35E 109.5 . . ?
C33B C35B H35F 109.5 . . ?
H35D C35B H35E 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
O37A Cl3A O38A 116.0(8) . . ?
O37A Cl3A O39A 110.7(7) . . ?
O37A Cl3A O40A 106.9(7) . . ?
O38A Cl3A O39A 102.4(9) . . ?
O38A Cl3A O40A 110.5(8) . . ?
O39A Cl3A O40A 110.3(8) . . ?
O38B Cl3B O37B 101.3(8) . . ?
O39B Cl3B O37B 109.7(9) . . ?
O39B Cl3B O38B 115.9(9) . . ?
O39B Cl3B O40B 109.1(10) . . ?
O40B Cl3B O37B 111.6(8) . . ?
O40B Cl3B O38B 109.1(9) . . ?
O42A Cl4A O43A 110.1(6) . . ?
O42A Cl4A O44A 112.3(6) . . ?
O42A Cl4A O45A 110.0(5) . . ?
O43A Cl4A O45A 108.1(5) . . ?
O44A Cl4A O43A 110.5(5) . . ?
O44A Cl4A O45A 105.7(5) . . ?
O42B Cl4B O44B 110.0(7) . . ?
O42B Cl4B O45B 107.1(6) . . ?
O43B Cl4B O42B 112.0(6) . . ?
O43B Cl4B O44B 105.6(7) . . ?
O43B Cl4B O45B 110.2(7) . . ?
O44B Cl4B O45B 112.1(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1A N2A C3A C4A 175.1(6) . . . . ?
Fe1A N2A C3A N8A -5.0(9) . . . . ?
Fe1A N2A C7A C6A -175.5(6) . . . . ?
Fe1A N2A C7A N13A 4.6(9) . . . . ?
Fe1A N9A C10A C11A 168.3(9) . . . . ?
Fe1A N14A C15A C16A -173.4(9) . . . . ?
Fe1A N19A C20A C21A -177.0(6) . . . . ?
Fe1A N19A C20A N25A 3.7(9) . . . . ?
Fe1A N19A C24A C23A 175.5(5) . . . . ?
Fe1A N19A C24A N30A -4.6(9) . . . . ?
Fe1A N26A C27A C28A -171.8(9) . . . . ?
Fe1A N31A C32A C33A 171.2(10) . . . . ?
Fe1B N19A C20A C21A 167.7(6) . . . . ?
Fe1B N19A C20A N25A -11.6(9) . . . . ?
Fe1B N19A C24A C23A -168.5(5) . . . . ?
Fe1B N19A C24A N30A 11.3(8) . . . . ?
Fe1B N26A C27A C28A 166.8(7) . . . . ?
Fe1B N31A C32A C33A -167.9(9) . . . . ?
Fe1B N2B C3B C4B -178.5(12) . . . . ?
Fe1B N2B C3B N8B 4.5(18) . . . . ?
Fe1B N2B C7B C6B 176.8(13) . . . . ?
Fe1B N2B C7B N13B -8(2) . . . . ?
Fe1B N9B C10B C11B -177(2) . . . . ?
Fe1B N14B C15B C16B 174.3(14) . . . . ?
Fe1C N2A C3A C4A -172.8(6) . . . . ?
Fe1C N2A C3A N8A 7.1(9) . . . . ?
Fe1C N2A C7A C6A 171.9(6) . . . . ?
Fe1C N2A C7A N13A -8.0(9) . . . . ?
Fe1C N9A C10A C11A -175.4(10) . . . . ?
Fe1C N14A C15A C16A 171.1(9) . . . . ?
Fe1C N19B C20B C21B -174(2) . . . . ?
Fe1C N19B C20B N25B 7(5) . . . . ?
Fe1C N19B C24B C23B 179(2) . . . . ?
Fe1C N19B C24B N30B -5(3) . . . . ?
Fe1C N26B C27B C28B 173(3) . . . . ?
Fe1C N31B C32B C33B -169(3) . . . . ?
N2A Fe1A N19A Fe1B -64.6(14) . . . . ?
N2A Fe1A N19A C20A 178.5(15) . . . . ?
N2A Fe1A N19A C24A 2(2) . . . . ?
N2A Fe1A N26A Fe1B 74.2(6) . . . . ?
N2A Fe1A N26A N25A -173.9(6) . . . . ?
N2A Fe1A N26A C27A -2.0(14) . . . . ?
N2A C3A C4A C5A -1.9(12) . . . . ?
N2A C3A N8A N9A -2.6(10) . . . . ?
N2A C3A N8A C12A 178.4(9) . . . . ?
N2A C7A N13A N14A -2.8(10) . . . . ?
N2A C7A N13A C17A -178.0(9) . . . . ?
C3A N2A C7A C6A -1.9(12) . . . . ?
C3A N2A C7A N13A 178.2(7) . . . . ?
C3A C4A C5A C6A 3.5(11) . . . . ?
C3A N8A N9A Fe1A 8.5(9) . . . . ?
C3A N8A N9A Fe1C -2.5(9) . . . . ?
C3A N8A N9A C10A 179.4(9) . . . . ?
C3A N8A C12A C11A 179.7(10) . . . . ?
C4A C3A N8A N9A 177.3(8) . . . . ?
C4A C3A N8A C12A -1.7(15) . . . . ?
C4A C5A C6A C7A -4.2(11) . . . . ?
C5A C6A C7A N2A 3.3(11) . . . . ?
C5A C6A C7A N13A -176.9(8) . . . . ?
C6A C7A N13A N14A 177.4(8) . . . . ?
C6A C7A N13A C17A 2.2(15) . . . . ?
C7A N2A C3A C4A 1.2(12) . . . . ?
C7A N2A C3A N8A -178.9(7) . . . . ?
C7A N13A N14A Fe1A 0.1(10) . . . . ?
C7A N13A N14A Fe1C 10.4(9) . . . . ?
C7A N13A N14A C15A -174.6(8) . . . . ?
C7A N13A C17A C16A 174.0(9) . . . . ?
N8A C3A C4A C5A 178.2(8) . . . . ?
N8A N9A C10A C11A 1.6(13) . . . . ?
N9A Fe1A N19A Fe1B 18.9(9) . . . . ?
N9A Fe1A N19A C20A -98.0(6) . . . . ?
N9A Fe1A N19A C24A 85.9(7) . . . . ?
N9A Fe1A N26A Fe1B -6.8(5) . . . . ?
N9A Fe1A N26A N25A 105.1(6) . . . . ?
N9A Fe1A N26A C27A -83.0(13) . . . . ?
N9A Fe1C N2A Fe1A 81.6(19) . . . . ?
N9A Fe1C N2A C3A -7.0(7) . . . . ?
N9A Fe1C N2A C7A 179.2(7) . . . . ?
N9A N8A C12A C11A 0.6(11) . . . . ?
N9A C10A C11A C12A -1.3(14) . . . . ?
N9A C10A C11A C18A 176.5(11) . . . . ?
C10A C11A C12A N8A 0.4(13) . . . . ?
C12A N8A N9A Fe1A -172.3(6) . . . . ?
C12A N8A N9A Fe1C 176.7(6) . . . . ?
C12A N8A N9A C10A -1.4(11) . . . . ?
N13A N14A C15A C16A -1.0(13) . . . . ?
N14A Fe1A N19A Fe1B -151.1(11) . . . . ?
N14A Fe1A N19A C20A 92.0(6) . . . . ?
N14A Fe1A N19A C24A -84.1(7) . . . . ?
N14A Fe1A N26A Fe1B 153.9(7) . . . . ?
N14A Fe1A N26A N25A -94.2(6) . . . . ?
N14A Fe1A N26A C27A 77.7(13) . . . . ?
N14A Fe1C N2A Fe1A -86.7(19) . . . . ?
N14A Fe1C N2A C3A -175.2(7) . . . . ?
N14A Fe1C N2A C7A 11.0(7) . . . . ?
N14A N13A C17A C16A -1.6(11) . . . . ?
N14A C15A C16A C17A 0.0(14) . . . . ?
C15A C16A C17A N13A 1.0(13) . . . . ?
C17A N13A N14A Fe1A 176.4(6) . . . . ?
C17A N13A N14A Fe1C -173.3(6) . . . . ?
C17A N13A N14A C15A 1.6(11) . . . . ?
C18A C11A C12A N8A -177.2(12) . . . . ?
N19A Fe1A N26A Fe1B -104.6(7) . . . . ?
N19A Fe1A N26A N25A 7.3(6) . . . . ?
N19A Fe1A N26A C27A 179.2(13) . . . . ?
N19A C20A C21A C22A 0.5(11) . . . . ?
N19A C20A N25A N26A 2.3(10) . . . . ?
N19A C20A N25A C29A 178.0(9) . . . . ?
N19A C24A N30A N31A 1.0(9) . . . . ?
N19A C24A N30A C34A 177.1(8) . . . . ?
C20A N19A C24A C23A -0.4(10) . . . . ?
C20A N19A C24A N30A 179.5(6) . . . . ?
C20A C21A C22A C23A 0.5(10) . . . . ?
C20A N25A N26A Fe1A -7.3(9) . . . . ?
C20A N25A N26A Fe1B 7.8(10) . . . . ?
C20A N25A N26A C27A 177.8(8) . . . . ?
C20A N25A C29A C28A -178.1(9) . . . . ?
C21A C20A N25A N26A -177.0(7) . . . . ?
C21A C20A N25A C29A -1.3(15) . . . . ?
C21A C22A C23A C24A -1.3(10) . . . . ?
C22A C23A C24A N19A 1.3(9) . . . . ?
C22A C23A C24A N30A -178.6(6) . . . . ?
C23A C24A N30A N31A -179.2(7) . . . . ?
C23A C24A N30A C34A -3.0(12) . . . . ?
C24A N19A C20A C21A -0.6(11) . . . . ?
C24A N19A C20A N25A -179.9(6) . . . . ?
C24A N30A N31A Fe1A 2.0(9) . . . . ?
C24A N30A N31A Fe1B -12.1(9) . . . . ?
C24A N30A N31A C32A 176.7(8) . . . . ?
C24A N30A C34A C33A -175.7(8) . . . . ?
N25A C20A C21A C22A 179.7(7) . . . . ?
N25A N26A C27A C28A 0.3(11) . . . . ?
N26A Fe1A N19A Fe1B 110.4(11) . . . . ?
N26A Fe1A N19A C20A -6.5(6) . . . . ?
N26A Fe1A N19A C24A 177.4(7) . . . . ?
N26A N25A C29A C28A -2.1(11) . . . . ?
N26A C27A C28A C29A -1.5(12) . . . . ?
N26A C27A C28A C35A -177.8(9) . . . . ?
C27A C28A C29A N25A 2.2(11) . . . . ?
C29A N25A N26A Fe1A 176.0(7) . . . . ?
C29A N25A N26A Fe1B -168.8(7) . . . . ?
C29A N25A N26A C27A 1.1(11) . . . . ?
N30A N31A C32A C33A -0.2(13) . . . . ?
N31A Fe1A N19A Fe1B -62.5(9) . . . . ?
N31A Fe1A N19A C20A -179.3(6) . . . . ?
N31A Fe1A N19A C24A 4.5(7) . . . . ?
N31A Fe1A N26A Fe1B -80.6(16) . . . . ?
N31A Fe1A N26A N25A 31.3(18) . . . . ?
N31A Fe1A N26A C27A -156.8(14) . . . . ?
N31A N30A C34A C33A 0.7(9) . . . . ?
N31A C32A C33A C34A 0.6(13) . . . . ?
C32A C33A C34A N30A -0.8(10) . . . . ?
C34A N30A N31A Fe1A -175.1(5) . . . . ?
C34A N30A N31A Fe1B 170.8(6) . . . . ?
C34A N30A N31A C32A -0.3(11) . . . . ?
C35A C28A C29A N25A 178.3(9) . . . . ?
N2B C3B C4B C5B 5(2) . . . . ?
N2B C3B N8B N9B -2(2) . . . . ?
N2B C3B N8B C12B 177.9(17) . . . . ?
N2B C7B N13B N14B 1(2) . . . . ?
N2B C7B N13B C17B -178.5(15) . . . . ?
C3B N2B C7B C6B 6(2) . . . . ?
C3B N2B C7B N13B -178.7(14) . . . . ?
C3B C4B C5B C6B -1(2) . . . . ?
C3B N8B N9B Fe1B -1.3(19) . . . . ?
C3B N8B N9B C10B -177(2) . . . . ?
C3B N8B C12B C11B 179.2(19) . . . . ?
C4B C3B N8B N9B -178.9(15) . . . . ?
C4B C3B N8B C12B 1(3) . . . . ?
C4B C5B C6B C7B 0(2) . . . . ?
C5B C6B C7B N2B -3(2) . . . . ?
C5B C6B C7B N13B -177.6(15) . . . . ?
C6B C7B N13B N14B 176.9(14) . . . . ?
C6B C7B N13B C17B -3(3) . . . . ?
C7B N2B C3B C4B -7(2) . . . . ?
C7B N2B C3B N8B 176.1(14) . . . . ?
C7B N13B N14B Fe1B 4.1(16) . . . . ?
C7B N13B N14B C15B -178.2(15) . . . . ?
C7B N13B C17B C16B 179.3(18) . . . . ?
N8B C3B C4B C5B -178.7(15) . . . . ?
N8B N9B C10B C11B -4(3) . . . . ?
N9B Fe1B N2B C3B -4.3(13) . . . . ?
N9B Fe1B N2B C7B -175.3(15) . . . . ?
N9B N8B C12B C11B -1(2) . . . . ?
N9B C10B C11B C12B 3(3) . . . . ?
C10B C11B C12B N8B -1(3) . . . . ?
C12B N8B N9B Fe1B 178.9(12) . . . . ?
C12B N8B N9B C10B 3(2) . . . . ?
N13B N14B C15B C16B -2.0(19) . . . . ?
N14B Fe1B N2B C3B 178.9(13) . . . . ?
N14B Fe1B N2B C7B 7.9(13) . . . . ?
N14B N13B C17B C16B -0.5(18) . . . . ?
N14B C15B C16B C17B 2(2) . . . . ?
N14B C15B C16B C18B 179.9(17) . . . . ?
C15B C16B C17B N13B -1(2) . . . . ?
C17B N13B N14B Fe1B -176.1(10) . . . . ?
C17B N13B N14B C15B 1.6(18) . . . . ?
C18B C16B C17B N13B -179.0(15) . . . . ?
N19B Fe1C N31B N30B 1(3) . . . . ?
N19B Fe1C N31B C32B 174(4) . . . . ?
N19B C20B C21B C22B 1(5) . . . . ?
N19B C20B N25B N26B -4(4) . . . . ?
N19B C20B N25B C29B 177(4) . . . . ?
N19B C24B N30B N31B 7(5) . . . . ?
N19B C24B N30B C34B -173(4) . . . . ?
C20B N19B C24B C23B 5(4) . . . . ?
C20B N19B C24B N30B -178(3) . . . . ?
C20B C21B C22B C23B -3(4) . . . . ?
C20B N25B N26B Fe1C 1(4) . . . . ?
C20B N25B N26B C27B 174(3) . . . . ?
C20B N25B C29B C28B -174(3) . . . . ?
C21B C20B N25B N26B 177(3) . . . . ?
C21B C20B N25B C29B -2(6) . . . . ?
C21B C22B C23B C24B 5(5) . . . . ?
C22B C23B C24B N19B -6(5) . . . . ?
C22B C23B C24B N30B 178(4) . . . . ?
C23B C24B N30B N31B -177(3) . . . . ?
C23B C24B N30B C34B 4(7) . . . . ?
C24B N19B C20B C21B -3(5) . . . . ?
C24B N19B C20B N25B 178(3) . . . . ?
C24B N30B N31B Fe1C -5(5) . . . . ?
C24B N30B N31B C32B -180(4) . . . . ?
C24B N30B C34B C33B 176(4) . . . . ?
N25B C20B C21B C22B -180(3) . . . . ?
N25B N26B C27B C28B 4(4) . . . . ?
N26B Fe1C N31B N30B 3(5) . . . . ?
N26B Fe1C N31B C32B 175(3) . . . . ?
N26B N25B C29B C28B 7(4) . . . . ?
N26B C27B C28B C29B 0(5) . . . . ?
C27B C28B C29B N25B -4(4) . . . . ?
C29B N25B N26B Fe1C -180(2) . . . . ?
C29B N25B N26B C27B -7(4) . . . . ?
N30B N31B C32B C33B 3(4) . . . . ?
N31B N30B C34B C33B -3(4) . . . . ?
N31B C32B C33B C34B -5(4) . . . . ?
N31B C32B C33B C35B 176(3) . . . . ?
C32B C33B C34B N30B 5(4) . . . . ?
C34B N30B N31B Fe1C 174(3) . . . . ?
C34B N30B N31B C32B 0(4) . . . . ?
C35B C33B C34B N30B -176(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: nitromethane/diethyl ether'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_HS13_lt
_database_code_depnum_ccdc_archive 'CCDC 2411013'
loop_
_audit_author_name
_audit_author_address
'Malcolm Halcrow'
;University of Leeds
United Kingdom
;
_audit_update_record             
;
2024-12-17 deposited with the CCDC.	2025-04-10 downloaded from the CCDC.
;
_audit_creation_date             2022-04-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6383)
;
_shelx_SHELXL_version_number     2018/3

_chemical_name_common            ?
_chemical_name_systematic        
Bis[2-{4-bromopyrazol-1-yl}-6-{pyrazol-1-yl}pyridine]iron(II)di(tetrafluoroborate)
_chemical_formula_moiety         'C22 H16 Br2 Fe N10, 2(B F4)'
_chemical_formula_sum            'C22 H16 B2 Br2 F8 Fe N10'
_chemical_formula_weight         809.74
_chemical_absolute_configuration ab
_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 0.0019 0.0015 '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 0.0004 0.0006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2833 2.3431 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0124 0.0097 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.2961 0.8007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0037 0.0031 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.5177(12)
_cell_length_b                   9.3657(13)
_cell_length_c                   16.524(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.848(13)
_cell_angle_gamma                90
_cell_volume                     1469.7(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3435
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      26.60
_cell_measurement_theta_min      1.21
_exptl_absorpt_coefficient_mu    3.046
_exptl_absorpt_correction_T_min  0.865
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
DIALS 3.dev.728-gc72b5fc4a
Scaling & analysis of unmerged intensities, absorption correction 
using spherical harmonics
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.830
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       fragment
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_diffrn_reflns_av_R_equivalents  0.0714
_diffrn_reflns_av_unetI/netI     0.1718
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16061
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        24.820
_diffrn_reflns_theta_max         26.479
_diffrn_reflns_theta_min         1.197
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Fluid Film Devices'
_diffrn_measurement_method       'shutterless scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.68890
_diffrn_radiation_source         'Diamond Light Source station I19'
_reflns_Friedel_coverage         0.826
_reflns_Friedel_fraction_full    0.945
_reflns_Friedel_fraction_max     0.928
_reflns_number_gt                2873
_reflns_number_total             6420
_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       'XIA2 0.4.0.438-g4431aaa (Winter, 2010)'
_computing_data_collection       'GDA - generic data acquisition software'
_computing_data_reduction        'XIA2 0.4.0.438-g4431aaa (Winter, 2010)'
_computing_molecular_graphics    'XSEED (Barbour, 2020)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.550
_refine_diff_density_min         -0.684
_refine_diff_density_rms         0.066
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.024(16)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.765
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         6420
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0969
_refine_ls_R_factor_gt           0.0502
_refine_ls_restrained_S_all      0.765
_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)+(0.0413P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.1075
_refine_special_details          
;
 The Br atom in each ligand is disordered about both possible pyrazolyl
 C4 atom sites. The occupancy ratio for Br1A/Br1B refined to 0.72:0.28,
 while for Br3A/Br3B it refined to 0.88:0.12 (it isn't necessary for
 these ratios to be the same). Slightly high thermal parameters on the
 other atoms of the complex imply the Br atom disorder might be associated 
 with whole molecule disorder of the cation. Attempts to refine a whole
 molecule disorder model were unsuccessful however (in principle there
 could be four cation disorder orientations with occupancies of 0.63, 
 0.25, 0.09 and 0.03, associated with the four possible combinations of
 Br atom positions).

 That putative whole-molecule disorder should explain the weak diffraction
 of the crystal - only 23 % of the measured reflections are observed, 
 even with synchrotron radiation.

 For simplicity, the main molecule in the refinement incorporates the major 
 disorder site of each Br atom, with the minor Br atom sites being included as
 additional isolated partial atoms. All non-H atoms except the 0.12-occupied 
 Br atom site were refined anisotropically, and H atoms were placed in 
 calculated positions and refined using a riding model. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Fixed Sof: Br1A(0.72) Br3A(0.88) Br1B(0.28) Br3B(0.12)
3.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C10(H10), C12(H12), C15(H15), C16(H16), C17(H17),
 C21(H21), C22(H22), C23(H23), C27(H27), C29(H29), C32(H32), C33(H33), C34(H34)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.74713(13) 0.47673(16) 0.24869(7) 0.0566(4) Uani 1 1 d . . . A 1
N2 N 0.7468(7) 0.4628(10) 0.1337(4) 0.057(2) Uani 1 1 d . . . A 1
C3 C 0.6987(9) 0.5736(13) 0.0890(5) 0.061(3) Uani 1 1 d . . . A 1
C4 C 0.6930(10) 0.5710(14) 0.0051(5) 0.075(3) Uani 1 1 d . . . A 1
H4 H 0.657194 0.648978 -0.026823 0.090 Uiso 1 1 calc R U . A 1
C5 C 0.7435(11) 0.4457(15) -0.0301(6) 0.080(4) Uani 1 1 d . . . A 1
H5 H 0.741560 0.438822 -0.087549 0.096 Uiso 1 1 calc R U . A 1
C6 C 0.7945(11) 0.3350(15) 0.0151(6) 0.080(3) Uani 1 1 d . . . A 1
H6 H 0.829628 0.251833 -0.009522 0.095 Uiso 1 1 calc R U . A 1
C7 C 0.7941(10) 0.3465(12) 0.0994(6) 0.063(3) Uani 1 1 d . . . A 1
N8 N 0.6563(9) 0.6875(12) 0.1363(4) 0.071(2) Uani 1 1 d . . . A 1
N9 N 0.6766(8) 0.6680(11) 0.2201(4) 0.063(2) Uani 1 1 d . . . A 1
C10 C 0.6359(9) 0.7901(13) 0.2521(5) 0.066(3) Uani 1 1 d . . . A 1
H10 H 0.635566 0.807865 0.308717 0.079 Uiso 1 1 calc R U . A 1
C11 C 0.5940(10) 0.8880(12) 0.1927(6) 0.065(3) Uani 1 1 d . . . A 1
C12 C 0.6067(10) 0.8221(14) 0.1216(6) 0.069(3) Uani 1 1 d . . . A 1
H12 H 0.584695 0.862480 0.069595 0.083 Uiso 1 1 calc R U . A 1
N13 N 0.8425(7) 0.2460(11) 0.1572(4) 0.060(2) Uani 1 1 d . . . A 1
N14 N 0.8273(7) 0.2832(10) 0.2374(4) 0.061(2) Uani 1 1 d . . . A 1
C15 C 0.8788(10) 0.1726(13) 0.2795(7) 0.071(3) Uani 1 1 d . . . A 1
H15 H 0.882997 0.164749 0.336932 0.085 Uiso 1 1 calc R U . A 1
C16 C 0.9263(10) 0.0685(14) 0.2263(7) 0.082(3) Uani 1 1 d . . . A 1
H16 H 0.965799 -0.021614 0.241334 0.098 Uiso 1 1 calc R U . A 1
C17 C 0.9056(11) 0.1200(14) 0.1495(8) 0.084(4) Uani 1 1 d . . . A 1
H17 H 0.930741 0.075752 0.100811 0.101 Uiso 1 1 calc R U . A 1
Br1A Br 0.52483(14) 1.05860(15) 0.20759(8) 0.0627(4) Uani 0.72 1 d . . P A 1
N19 N 0.7501(7) 0.4816(9) 0.3632(4) 0.057(2) Uani 1 1 d . . . A 1
C20 C 0.8613(8) 0.5347(11) 0.4059(5) 0.057(3) Uani 1 1 d . . . A 1
C21 C 0.8693(8) 0.5399(10) 0.4889(5) 0.056(2) Uani 1 1 d . . . A 1
H21 H 0.950995 0.575222 0.518584 0.067 Uiso 1 1 calc R U . A 1
C22 C 0.7542(9) 0.4921(11) 0.5280(5) 0.059(3) Uani 1 1 d . . . A 1
H22 H 0.756558 0.497222 0.585533 0.071 Uiso 1 1 calc R U . A 1
C23 C 0.6354(9) 0.4367(11) 0.4858(5) 0.058(3) Uani 1 1 d . . . A 1
H23 H 0.557551 0.401287 0.512854 0.069 Uiso 1 1 calc R U . A 1
C24 C 0.6368(9) 0.4360(10) 0.4030(5) 0.053(2) Uani 1 1 d . . . A 1
N25 N 0.9646(7) 0.5737(9) 0.3539(4) 0.0521(19) Uani 1 1 d . . . A 1
N26 N 0.9333(7) 0.5572(10) 0.2730(4) 0.060(2) Uani 1 1 d . . . A 1
C27 C 1.0439(11) 0.6055(11) 0.2371(6) 0.071(3) Uani 1 1 d . . . A 1
H27 H 1.053205 0.603210 0.180188 0.085 Uiso 1 1 calc R U . A 1
C28 C 1.1472(10) 0.6612(11) 0.2949(6) 0.064(3) Uani 1 1 d . . . A 1
C29 C 1.0917(10) 0.6381(11) 0.3672(5) 0.061(3) Uani 1 1 d . . . A 1
H29 H 1.134859 0.662929 0.418750 0.073 Uiso 1 1 calc R U . A 1
N30 N 0.5313(7) 0.3900(9) 0.3471(4) 0.060(2) Uani 1 1 d . . . A 1
N31 N 0.5564(8) 0.4063(9) 0.2649(4) 0.061(2) Uani 1 1 d . . . A 1
C32 C 0.4342(9) 0.3684(12) 0.2250(6) 0.072(3) Uani 1 1 d . . . A 1
H32 H 0.418324 0.368854 0.167583 0.086 Uiso 1 1 calc R U . A 1
C33 C 0.3333(10) 0.3285(12) 0.2784(6) 0.073(3) Uani 1 1 d . . . A 1
H33 H 0.239663 0.297271 0.264963 0.088 Uiso 1 1 calc R U . A 1
C34 C 0.3993(10) 0.3441(12) 0.3551(6) 0.072(3) Uani 1 1 d . . . A 1
H34 H 0.358242 0.325516 0.404882 0.086 Uiso 1 1 calc R U . A 1
Br3A Br 1.31361(12) 0.74612(16) 0.27443(8) 0.0874(5) Uani 0.88 1 d . . P A 1
Br1B Br 1.0349(4) -0.0572(4) 0.24010(19) 0.0662(11) Uani 0.28 1 d . . P B 2
Br3B Br 0.1984(10) 0.2397(13) 0.2770(6) 0.087(3) Uiso 0.12 1 d . . P C 2
B36 B 1.2089(11) 0.4096(13) 0.5437(7) 0.052(3) Uani 1 1 d . . . . .
F37 F 1.3384(5) 0.3422(7) 0.5544(3) 0.0766(17) Uani 1 1 d . . . . .
F38 F 1.1436(5) 0.3691(6) 0.4680(3) 0.0665(15) Uani 1 1 d . . . . .
F39 F 1.2284(6) 0.5580(8) 0.5428(3) 0.0850(17) Uani 1 1 d . . . . .
F40 F 1.1246(5) 0.3740(7) 0.6050(3) 0.0745(16) Uani 1 1 d . . . . .
B41 B 0.1667(12) 0.4110(15) 0.0436(7) 0.063(3) Uani 1 1 d . . . . .
F42 F 0.1445(6) 0.3228(6) 0.1086(3) 0.0806(17) Uani 1 1 d . . . . .
F43 F 0.3098(6) 0.4439(7) 0.0447(3) 0.0853(19) Uani 1 1 d . . . . .
F44 F 0.1231(5) 0.3491(6) -0.0285(3) 0.0715(16) Uani 1 1 d . . . . .
F45 F 0.0904(7) 0.5353(7) 0.0530(3) 0.0911(19) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N2 1.904(7) . ?
Fe1 N9 1.959(10) . ?
Fe1 N14 1.981(9) . ?
Fe1 N19 1.891(6) . ?
Fe1 N26 1.943(7) . ?
Fe1 N31 1.966(7) . ?
N2 C3 1.337(12) . ?
N2 C7 1.320(12) . ?
C3 C4 1.384(11) . ?
C3 N8 1.399(14) . ?
C4 H4 0.9500 . ?
C4 C5 1.409(15) . ?
C5 H5 0.9500 . ?
C5 C6 1.350(16) . ?
C6 H6 0.9500 . ?
C6 C7 1.397(12) . ?
C7 N13 1.396(13) . ?
N8 N9 1.397(9) . ?
N8 C12 1.362(13) . ?
N9 C10 1.328(13) . ?
C10 H10 0.9500 . ?
C10 C11 1.383(13) . ?
C11 C12 1.340(13) . ?
C11 Br1A 1.751(11) . ?
C12 H12 0.9500 . ?
N13 N14 1.386(9) . ?
N13 C17 1.334(13) . ?
N14 C15 1.323(12) . ?
C15 H15 0.9500 . ?
C15 C16 1.408(14) . ?
C16 H16 0.9500 . ?
C16 C17 1.359(14) . ?
C17 H17 0.9500 . ?
N19 C20 1.328(10) . ?
N19 C24 1.368(10) . ?
C20 C21 1.370(11) . ?
C20 N25 1.398(10) . ?
C21 H21 0.9500 . ?
C21 C22 1.383(11) . ?
C22 H22 0.9500 . ?
C22 C23 1.389(11) . ?
C23 H23 0.9500 . ?
C23 C24 1.369(11) . ?
C24 N30 1.387(10) . ?
N25 N26 1.358(8) . ?
N25 C29 1.356(11) . ?
N26 C27 1.323(11) . ?
C27 H27 0.9500 . ?
C27 C28 1.423(13) . ?
C28 C29 1.355(11) . ?
C28 Br3A 1.824(9) . ?
C29 H29 0.9500 . ?
N30 N31 1.403(9) . ?
N30 C34 1.343(11) . ?
N31 C32 1.346(11) . ?
C32 H32 0.9500 . ?
C32 C33 1.398(11) . ?
C33 H33 0.9500 . ?
C33 C34 1.384(12) . ?
C34 H34 0.9500 . ?
B36 F37 1.386(11) . ?
B36 F38 1.410(12) . ?
B36 F39 1.402(12) . ?
B36 F40 1.375(11) . ?
B41 F42 1.383(12) . ?
B41 F43 1.395(12) . ?
B41 F44 1.364(13) . ?
B41 F45 1.386(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
N2 Fe1 N9 81.1(4) . . ?
N2 Fe1 N14 79.5(4) . . ?
N2 Fe1 N26 100.0(3) . . ?
N2 Fe1 N31 100.0(3) . . ?
N9 Fe1 N14 160.4(3) . . ?
N9 Fe1 N31 92.0(3) . . ?
N19 Fe1 N2 177.3(4) . . ?
N19 Fe1 N9 101.6(3) . . ?
N19 Fe1 N14 97.9(3) . . ?
N19 Fe1 N26 80.3(3) . . ?
N19 Fe1 N31 79.9(3) . . ?
N26 Fe1 N9 89.3(4) . . ?
N26 Fe1 N14 91.3(3) . . ?
N26 Fe1 N31 160.0(3) . . ?
N31 Fe1 N14 94.1(3) . . ?
C3 N2 Fe1 118.4(7) . . ?
C7 N2 Fe1 120.5(7) . . ?
C7 N2 C3 121.1(9) . . ?
N2 C3 C4 122.0(11) . . ?
N2 C3 N8 112.6(8) . . ?
C4 C3 N8 125.4(12) . . ?
C3 C4 H4 122.1 . . ?
C3 C4 C5 115.8(11) . . ?
C5 C4 H4 122.1 . . ?
C4 C5 H5 119.0 . . ?
C6 C5 C4 122.1(10) . . ?
C6 C5 H5 119.0 . . ?
C5 C6 H6 121.0 . . ?
C5 C6 C7 117.9(11) . . ?
C7 C6 H6 121.0 . . ?
N2 C7 C6 121.0(11) . . ?
N2 C7 N13 111.7(8) . . ?
N13 C7 C6 127.3(11) . . ?
N9 N8 C3 115.4(10) . . ?
C12 N8 C3 135.7(9) . . ?
C12 N8 N9 108.7(9) . . ?
N8 N9 Fe1 112.4(7) . . ?
C10 N9 Fe1 142.7(7) . . ?
C10 N9 N8 104.9(9) . . ?
N9 C10 H10 124.2 . . ?
N9 C10 C11 111.5(9) . . ?
C11 C10 H10 124.2 . . ?
C10 C11 Br1A 126.8(8) . . ?
C12 C11 C10 106.1(10) . . ?
C12 C11 Br1A 126.9(9) . . ?
N8 C12 H12 125.6 . . ?
C11 C12 N8 108.7(9) . . ?
C11 C12 H12 125.6 . . ?
N14 N13 C7 115.7(9) . . ?
C17 N13 C7 131.4(9) . . ?
C17 N13 N14 112.9(10) . . ?
N13 N14 Fe1 112.7(7) . . ?
C15 N14 Fe1 142.9(7) . . ?
C15 N14 N13 104.4(9) . . ?
N14 C15 H15 125.2 . . ?
N14 C15 C16 109.7(10) . . ?
C16 C15 H15 125.2 . . ?
C15 C16 H16 126.1 . . ?
C17 C16 C15 107.7(12) . . ?
C17 C16 H16 126.1 . . ?
N13 C17 C16 105.3(10) . . ?
N13 C17 H17 127.4 . . ?
C16 C17 H17 127.4 . . ?
C20 N19 Fe1 119.9(5) . . ?
C20 N19 C24 119.1(6) . . ?
C24 N19 Fe1 121.0(5) . . ?
N19 C20 C21 122.3(8) . . ?
N19 C20 N25 109.9(7) . . ?
C21 C20 N25 127.7(8) . . ?
C20 C21 H21 121.2 . . ?
C20 C21 C22 117.6(8) . . ?
C22 C21 H21 121.2 . . ?
C21 C22 H22 119.0 . . ?
C21 C22 C23 122.0(7) . . ?
C23 C22 H22 119.0 . . ?
C22 C23 H23 121.9 . . ?
C24 C23 C22 116.2(8) . . ?
C24 C23 H23 121.9 . . ?
N19 C24 C23 122.7(8) . . ?
N19 C24 N30 109.6(7) . . ?
C23 C24 N30 127.7(8) . . ?
N26 N25 C20 117.3(7) . . ?
C29 N25 C20 132.4(7) . . ?
C29 N25 N26 110.1(7) . . ?
N25 N26 Fe1 112.6(5) . . ?
C27 N26 Fe1 141.4(6) . . ?
C27 N26 N25 105.9(7) . . ?
N26 C27 H27 124.5 . . ?
N26 C27 C28 111.0(8) . . ?
C28 C27 H27 124.5 . . ?
C27 C28 Br3A 127.2(7) . . ?
C29 C28 C27 103.9(8) . . ?
C29 C28 Br3A 128.8(8) . . ?
N25 C29 H29 125.5 . . ?
C28 C29 N25 108.9(8) . . ?
C28 C29 H29 125.5 . . ?
C24 N30 N31 116.7(7) . . ?
C34 N30 C24 132.4(7) . . ?
C34 N30 N31 110.6(7) . . ?
N30 N31 Fe1 112.8(5) . . ?
C32 N31 Fe1 142.9(6) . . ?
C32 N31 N30 104.3(7) . . ?
N31 C32 H32 124.2 . . ?
N31 C32 C33 111.6(9) . . ?
C33 C32 H32 124.2 . . ?
C32 C33 H33 127.4 . . ?
C34 C33 C32 105.2(8) . . ?
C34 C33 H33 127.4 . . ?
N30 C34 C33 108.3(8) . . ?
N30 C34 H34 125.9 . . ?
C33 C34 H34 125.9 . . ?
F37 B36 F38 109.0(8) . . ?
F37 B36 F39 109.6(9) . . ?
F39 B36 F38 107.9(9) . . ?
F40 B36 F37 110.7(9) . . ?
F40 B36 F38 110.1(8) . . ?
F40 B36 F39 109.4(8) . . ?
F42 B41 F43 108.7(9) . . ?
F42 B41 F45 107.8(8) . . ?
F44 B41 F42 111.8(11) . . ?
F44 B41 F43 110.2(8) . . ?
F44 B41 F45 108.9(9) . . ?
F45 B41 F43 109.3(10) . . ?

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 N2 C3 C4 -179.0(6) . . . . ?
Fe1 N2 C3 N8 0.8(10) . . . . ?
Fe1 N2 C7 C6 -180.0(7) . . . . ?
Fe1 N2 C7 N13 -1.0(10) . . . . ?
Fe1 N9 C10 C11 -179.3(8) . . . . ?
Fe1 N14 C15 C16 -176.3(7) . . . . ?
Fe1 N19 C20 C21 -179.6(7) . . . . ?
Fe1 N19 C20 N25 -2.8(11) . . . . ?
Fe1 N19 C24 C23 179.4(7) . . . . ?
Fe1 N19 C24 N30 0.2(10) . . . . ?
Fe1 N26 C27 C28 175.7(9) . . . . ?
Fe1 N31 C32 C33 -178.5(9) . . . . ?
N2 C3 C4 C5 -1.2(13) . . . . ?
N2 C3 N8 N9 2.4(11) . . . . ?
N2 C3 N8 C12 176.9(9) . . . . ?
N2 C7 N13 N14 2.4(10) . . . . ?
N2 C7 N13 C17 -175.3(9) . . . . ?
C3 N2 C7 C6 -0.5(14) . . . . ?
C3 N2 C7 N13 178.4(7) . . . . ?
C3 C4 C5 C6 -0.1(15) . . . . ?
C3 N8 N9 Fe1 -4.4(9) . . . . ?
C3 N8 N9 C10 177.1(8) . . . . ?
C3 N8 C12 C11 -175.1(10) . . . . ?
C4 C3 N8 N9 -177.8(8) . . . . ?
C4 C3 N8 C12 -3.2(17) . . . . ?
C4 C5 C6 C7 1.1(16) . . . . ?
C5 C6 C7 N2 -0.8(15) . . . . ?
C5 C6 C7 N13 -179.5(9) . . . . ?
C6 C7 N13 N14 -178.8(8) . . . . ?
C6 C7 N13 C17 3.5(15) . . . . ?
C7 N2 C3 C4 1.5(13) . . . . ?
C7 N2 C3 N8 -178.6(7) . . . . ?
C7 N13 N14 Fe1 -2.6(8) . . . . ?
C7 N13 N14 C15 179.6(7) . . . . ?
C7 N13 C17 C16 -179.0(9) . . . . ?
N8 C3 C4 C5 179.0(9) . . . . ?
N8 N9 C10 C11 -1.6(10) . . . . ?
N9 Fe1 N19 C20 -85.5(8) . . . . ?
N9 Fe1 N19 C24 92.0(8) . . . . ?
N9 N8 C12 C11 -0.3(11) . . . . ?
N9 C10 C11 C12 1.4(11) . . . . ?
N9 C10 C11 Br1A 176.7(7) . . . . ?
C10 C11 C12 N8 -0.6(11) . . . . ?
C12 N8 N9 Fe1 179.7(6) . . . . ?
C12 N8 N9 C10 1.2(10) . . . . ?
N13 N14 C15 C16 0.4(10) . . . . ?
N14 Fe1 N19 C20 91.7(8) . . . . ?
N14 Fe1 N19 C24 -90.7(7) . . . . ?
N14 N13 C17 C16 3.2(11) . . . . ?
N14 C15 C16 C17 1.5(12) . . . . ?
C15 C16 C17 N13 -2.8(12) . . . . ?
C17 N13 N14 Fe1 175.5(6) . . . . ?
C17 N13 N14 C15 -2.3(10) . . . . ?
Br1A C11 C12 N8 -175.9(7) . . . . ?
N19 C20 C21 C22 -2.2(15) . . . . ?
N19 C20 N25 N26 2.5(12) . . . . ?
N19 C20 N25 C29 176.2(10) . . . . ?
N19 C24 N30 N31 -3.5(11) . . . . ?
N19 C24 N30 C34 -175.7(10) . . . . ?
C20 N19 C24 C23 -3.0(14) . . . . ?
C20 N19 C24 N30 177.8(9) . . . . ?
C20 C21 C22 C23 1.7(15) . . . . ?
C20 N25 N26 Fe1 -1.2(11) . . . . ?
C20 N25 N26 C27 177.8(9) . . . . ?
C20 N25 C29 C28 -175.7(10) . . . . ?
C21 C20 N25 N26 179.1(9) . . . . ?
C21 C20 N25 C29 -7.2(18) . . . . ?
C21 C22 C23 C24 -1.8(15) . . . . ?
C22 C23 C24 N19 2.5(14) . . . . ?
C22 C23 C24 N30 -178.4(9) . . . . ?
C23 C24 N30 N31 177.3(9) . . . . ?
C23 C24 N30 C34 5.1(17) . . . . ?
C24 N19 C20 C21 2.8(15) . . . . ?
C24 N19 C20 N25 179.6(8) . . . . ?
C24 N30 N31 Fe1 5.2(10) . . . . ?
C24 N30 N31 C32 -173.7(9) . . . . ?
C24 N30 C34 C33 172.6(10) . . . . ?
N25 C20 C21 C22 -178.4(10) . . . . ?
N25 N26 C27 C28 -2.9(12) . . . . ?
N26 Fe1 N19 C20 1.8(8) . . . . ?
N26 Fe1 N19 C24 179.3(8) . . . . ?
N26 N25 C29 C28 -1.6(11) . . . . ?
N26 C27 C28 C29 1.9(12) . . . . ?
N26 C27 C28 Br3A -177.2(8) . . . . ?
C27 C28 C29 N25 -0.1(11) . . . . ?
C29 N25 N26 Fe1 -176.3(6) . . . . ?
C29 N25 N26 C27 2.8(11) . . . . ?
N30 N31 C32 C33 -0.3(12) . . . . ?
N31 Fe1 N19 C20 -175.5(8) . . . . ?
N31 Fe1 N19 C24 2.1(7) . . . . ?
N31 N30 C34 C33 0.1(12) . . . . ?
N31 C32 C33 C34 0.3(14) . . . . ?
C32 C33 C34 N30 -0.2(13) . . . . ?
C34 N30 N31 Fe1 179.0(7) . . . . ?
C34 N30 N31 C32 0.1(11) . . . . ?
Br3A C28 C29 N25 179.0(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: nitromethane/diethyl ether'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_rw5_220d
_database_code_depnum_ccdc_archive 'CCDC 2411011'
loop_
_audit_author_name
_audit_author_address
'Malcolm Halcrow'
;University of Leeds
United Kingdom
;
_audit_update_record             
;
2024-12-17 deposited with the CCDC.	2025-04-10 downloaded from the CCDC.
;
_vrf_PLAT308_global              
;
PROBLEM: Single Bonded Metal Atom in Structure (Unusual) Fe1A Check        
RESPONSE: This is a whole molecule disorder refinement. Two orientations 
for each ligand were refined, which occur randomly and independently 
in the lattice. In principle, that should lead to four distinct positions 
for Fe1, but only three unique sites for Fe1 were located and refined. 
The singly bonded metal atom is an artefact of how the metal and ligand 
disorder was treated in the SHELXL input, to avoid tabulating spurious 
metric parameters. It is described properly in this cif file, and no
other action is required.
;
_audit_creation_date             2023-08-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6383)
;
_shelx_SHELXL_version_number     2018/3

_chemical_name_common            ?
_chemical_name_systematic        
Bis[2-{4-methylpyrazol-1-yl}-6-{pyrazol-1-yl}pyridine]iron(II)di(perchlorate)
_chemical_formula_moiety         'C24 H22 Fe N10, 2(Cl O4)'
_chemical_formula_sum            'C24 H22 Cl2 Fe N10 O8'
_chemical_formula_weight         705.26
_chemical_absolute_configuration ab
_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 0.0019 0.0015 '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 0.1253 0.1495 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.2961 0.8007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0037 0.0031 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0071 0.0057 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.1111(2)
_cell_length_b                   9.1607(2)
_cell_length_c                   18.1574(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.194(2)
_cell_angle_gamma                90
_cell_volume                     1503.56(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4585
_cell_measurement_temperature    220.15
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      1.09
_exptl_absorpt_coefficient_mu    0.687
_exptl_absorpt_correction_T_min  0.917
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
DIALS 3.dev.728-gc72b5fc4a
Scaling & analysis of unmerged intensities, absorption correction 
using spherical harmonics
;

_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       fragment
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            19174
_diffrn_reflns_point_group_measured_fraction_full 0.946
_diffrn_reflns_point_group_measured_fraction_max 0.892
_diffrn_reflns_theta_full        24.820
_diffrn_reflns_theta_max         28.999
_diffrn_reflns_theta_min         1.096
_diffrn_ambient_temperature      220.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Fluid Film Devices'
_diffrn_measurement_method       'shutterless scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.68890
_diffrn_radiation_source         'Diamond Light Source station I19'
_reflns_Friedel_coverage         0.698
_reflns_Friedel_fraction_full    0.886
_reflns_Friedel_fraction_max     0.779
_reflns_number_gt                4242
_reflns_number_total             7835
_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       'XIA2 0.4.0.438-g4431aaa (Winter, 2010)'
_computing_data_collection       'GDA - generic data acquisition software'
_computing_data_reduction        'XIA2 0.4.0.438-g4431aaa (Winter, 2010)'
_computing_molecular_graphics    'XSEED (Barbour, 2020)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details 
;
 Flack x determined using 1489 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.005(16)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.911
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     564
_refine_ls_number_reflns         7835
_refine_ls_number_restraints     193
_refine_ls_R_factor_all          0.0919
_refine_ls_R_factor_gt           0.0554
_refine_ls_restrained_S_all      0.921
_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)+(0.1110P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1571
_refine_ls_wR_factor_ref         0.1776
_refine_special_details          
;
 An initial refinement of the complex cation yielded a model with large,
 elongated displacement ellipsoids at its periphery, with several 
 unrealistic C-C and C-N bond distances. There was also clear evidence 
 of disorder of the methyl group on each ligand, about their two 
 pyrazolyl C4 atom sites. These anomalies were addressed with a whole
 molecule disorder model. Two orientations were modelled for each 
 ligand, with equivalent C-C and C-N bond lengths in each disorder site 
 constrained to be the same (SHELXL SADI instruction). The occupancy 
 ratio of the disorder sites for ligand N2-C18 was refined as 0.60:0.40, 
 while for ligand N19-C35 it was 0.80:0.20 (there is no reason why these 
 should be the same). 

 The ligand disorder implies the iron atom should be disordered over four 
 positions, with occupancies of 0.48, 0.32, 0.12 and 0.08. In practise
 three iron atom positions were identified in the Fourier map, and refined
 with occupancies of 0.50, 0.25 and 0.25. The most realistic combinations
 of Fe-N distances to each iron site, which are allowed by the model, are
 tabulated below. These parameters should be interpreted with care, however.

 Both perchlorate ions are also disordered, and were each modelled over two
 half-occupied orientations using the refined distance restraints listed below.
 The Ueq displacement ellipsoids of the partial Cl atoms in one anion were
 also constrained to be the same (SHELXL SIMU instruction).

 All non-H atoms with occupancy >=0.5 in the complex cation, plus the 
 half-occupied Cl atoms, were refined anisotropically. H atoms were placed in
 calculated positions and refined using a riding model.
;
_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
2. Restrained distances
 Cl3A-O37A
 1.42963 with sigma of 0.02
 Cl3A-O38A
 1.42963 with sigma of 0.02
 Cl3A-O39A
 1.42963 with sigma of 0.02
 Cl3A-O40A
 1.42963 with sigma of 0.02
 Cl3B-O37B
 1.42963 with sigma of 0.02
 Cl3B-O38B
 1.42963 with sigma of 0.02
 Cl3B-O39B
 1.42963 with sigma of 0.02
 Cl3B-O40B
 1.42963 with sigma of 0.02
 O37A-O38A
 2.334586 with sigma of 0.02
 O37A-O39A
 2.334586 with sigma of 0.02
 O37A-O40A
 2.334586 with sigma of 0.02
 O38A-O39A
 2.334586 with sigma of 0.02
 O38A-O40A
 2.334586 with sigma of 0.02
 O39A-O40A
 2.334586 with sigma of 0.02
 O37B-O38B
 2.334586 with sigma of 0.02
 O37B-O39B
 2.334586 with sigma of 0.02
 O37B-O40B
 2.334586 with sigma of 0.02
 O38B-O39B
 2.334586 with sigma of 0.02
 O38B-O40B
 2.334586 with sigma of 0.02
 O39B-O40B
 2.334586 with sigma of 0.02
 Cl4A-O42A
 1.42963 with sigma of 0.02
 Cl4A-O43A
 1.42963 with sigma of 0.02
 Cl4A-O44A
 1.42963 with sigma of 0.02
 Cl4A-O45A
 1.42963 with sigma of 0.02
 Cl4B-O42B
 1.42963 with sigma of 0.02
 Cl4B-O43B
 1.42963 with sigma of 0.02
 Cl4B-O44B
 1.42963 with sigma of 0.02
 Cl4B-O45B
 1.42963 with sigma of 0.02
 O42A-O43A
 2.334586 with sigma of 0.02
 O42A-O44A
 2.334586 with sigma of 0.02
 O42A-O45A
 2.334586 with sigma of 0.02
 O43A-O44A
 2.334586 with sigma of 0.02
 O43A-O45A
 2.334586 with sigma of 0.02
 O44A-O45A
 2.334586 with sigma of 0.02
 O42B-O43B
 2.334586 with sigma of 0.02
 O42B-O44B
 2.334586 with sigma of 0.02
 O42B-O45B
 2.334586 with sigma of 0.02
 O43B-O44B
 2.334586 with sigma of 0.02
 O43B-O45B
 2.334586 with sigma of 0.02
 O44B-O45B
 2.334586 with sigma of 0.02
 N2A-C3A \\sim N2A-C7A \\sim N2B-C3B \\sim N2B-C7B
 with sigma of 0.01
 N19A-C20A \\sim N19A-C24A \\sim N19B-C20B \\sim N19B-C24B
 with sigma of 0.01
 C20A-C21A \\sim C23A-C24A \\sim C20B-C21B \\sim C23B-C24B
 with sigma of 0.01
 C21A-C22A \\sim C22A-C23A \\sim C21B-C22B \\sim C22B-C23B
 with sigma of 0.01
 C20A-N25A \\sim C24A-N30A \\sim C20B-N25B \\sim C24B-N30B
 with sigma of 0.01
 N8A-N9A \\sim N13A-N14A \\sim N8B-N9B \\sim N13B-N14B
 with sigma of 0.01
 N25A-N26A \\sim N30A-N31A \\sim N25B-N26B \\sim N30B-N31B
 with sigma of 0.01
 N9A-C10A \\sim N14A-C15A \\sim N9B-C10B \\sim N14B-C15B
 with sigma of 0.01
 N8A-C11A \\sim N9A-C11A \\sim N8B-C11B \\sim N9B-C11B
 with sigma of 0.01
 N8A-C10A \\sim N9A-C12A \\sim N8B-C10B \\sim N9B-C12B
 with sigma of 0.01
 N13A-C16A \\sim N14A-C16A \\sim N13B-C16B \\sim N14B-C16B
 with sigma of 0.01
 N13A-C15A \\sim N14A-C17A \\sim N13B-C15B \\sim N14B-C17B
 with sigma of 0.01
 N25A-C28A \\sim N26A-C28A \\sim N25B-C28B \\sim N26B-C28B
 with sigma of 0.01
 N25A-C27A \\sim N26A-C29A \\sim N25B-C27B \\sim N26B-C29B
 with sigma of 0.01
 N26A-C27A \\sim N31A-C32A \\sim N26B-C27B \\sim N31B-C32B
 with sigma of 0.01
 N30A-C33A \\sim N31A-C33A \\sim N30B-C33B \\sim N31B-C33B
 with sigma of 0.01
 N30A-C32A \\sim N31A-C34A \\sim N30B-C32B \\sim N31B-C34B
 with sigma of 0.01
 N8A-C12A \\sim N13A-C17A \\sim N8B-C12B \\sim N13B-C17B
 with sigma of 0.01
 N25A-C29A \\sim N30A-C34A \\sim N25B-C29B \\sim N30B-C34B
 with sigma of 0.01
 C10A-C11A \\sim C15A-C16A \\sim C10B-C11B \\sim C15B-C16B
 with sigma of 0.01
 C27A-C28A \\sim C32A-C33A \\sim C27B-C28B \\sim C32B-C33B
 with sigma of 0.01
 C11A-C12A \\sim C16A-C17A \\sim C11B-C12B \\sim C16B-C17B
 with sigma of 0.01
 C28A-C29A \\sim C33A-C34A \\sim C28B-C29B \\sim C33B-C34B
 with sigma of 0.01
 C11A-C18A \\sim C28B-C35A \\sim C16B-C18B \\sim C33B-C35B
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
N25B \\sim N26B \\sim C27B \\sim C28B \\sim C29B: within 2A with sigma of 0.005
and sigma for terminal atoms of 0.01 within 2A
Cl3A \\sim Cl3B: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
4. Others
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=FVAR(1)
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1.633*FVAR(2)
 Fixed Sof: Fe1A(0.5) Fe1B(0.25) Fe1C(0.25) N2A(0.6) C3A(0.6) C4A(0.6)
 H4A(0.6) C5A(0.6) H5A(0.6) C6A(0.6) H6A(0.6) C7A(0.6) N8A(0.6) N9A(0.6)
 C10A(0.6) H10A(0.6) C11A(0.6) C12A(0.6) H12A(0.6) N13A(0.6) N14A(0.6)
 C15A(0.6) H15A(0.6) C16A(0.6) H16A(0.6) C17A(0.6) H17A(0.6) C18A(0.6)
 H18A(0.6) H18B(0.6) H18C(0.6) N19A(0.8) C20A(0.8) C21A(0.8) H21A(0.8)
 C22A(0.8) H22A(0.8) C23A(0.8) H23A(0.8) C24A(0.8) N25A(0.8) N26A(0.8)
 C27A(0.8) H27A(0.8) C28A(0.8) C29A(0.8) H29A(0.8) N30A(0.8) N31A(0.8)
 C32A(0.8) H32A(0.8) C33A(0.8) H33A(0.8) C34A(0.8) H34A(0.8) C35A(0.8)
 H35A(0.8) H35B(0.8) H35C(0.8) N2B(0.4) C3B(0.4) C4B(0.4) H4B(0.4) C5B(0.4)
 H5B(0.4) C6B(0.4) H6B(0.4) C7B(0.4) N8B(0.4) N9B(0.4) C10B(0.4) H10B(0.4)
 C11B(0.4) H11B(0.4) C12B(0.4) H12B(0.4) N13B(0.4) N14B(0.4) C15B(0.4)
 H15B(0.4) C16B(0.4) C17B(0.4) H17B(0.4) C18B(0.4) H18D(0.4) H18E(0.4)
 H18F(0.4) N19B(0.2) C20B(0.2) C21B(0.2) H21B(0.2) C22B(0.2) H22B(0.2)
 C23B(0.2) H23B(0.2) C24B(0.2) N25B(0.2) N26B(0.2) C27B(0.2) H27B(0.2)
 C28B(0.2) H28B(0.2) C29B(0.2) H29B(0.2) N30B(0.2) N31B(0.2) C32B(0.2)
 H32B(0.2) C33B(0.2) C34B(0.2) H34B(0.2) C35B(0.2) H35D(0.2) H35E(0.2)
 H35F(0.2) Cl3A(0.5) O37A(0.5) O38A(0.5) O39A(0.5) O40A(0.5) Cl3B(0.5)
 O37B(0.5) O38B(0.5) O39B(0.5) O40B(0.5) Cl4A(0.5) O42A(0.5) O43A(0.5)
 O44A(0.5) O45A(0.5) Cl4B(0.5) O42B(0.5) O43B(0.5) O44B(0.5) O45B(0.5)
5.a Me refined with riding coordinates:
 C35B(H35D,H35E,H35F)
5.b Aromatic/amide H refined with riding coordinates:
 C4A(H4A), C5A(H5A), C6A(H6A), C10A(H10A), C12A(H12A), C15A(H15A), C16A(H16A),
 C17A(H17A), C21A(H21A), C22A(H22A), C23A(H23A), C27A(H27A), C29A(H29A),
 C32A(H32A), C33A(H33A), C34A(H34A), C4B(H4B), C5B(H5B), C6B(H6B), C10B(H10B),
 C11B(H11B), C12B(H12B), C15B(H15B), C17B(H17B), C21B(H21B), C22B(H22B),
 C23B(H23B), C27B(H27B), C28B(H28B), C29B(H29B), C32B(H32B), C34B(H34B)
5.c Idealised Me refined as rotating group:
 C18A(H18A,H18B,H18C), C35A(H35A,H35B,H35C), C18B(H18D,H18E,H18F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Fe1A Fe 0.7502(5) 0.4439(6) 0.75180(17) 0.0617(8) Uani 0.5 1 d . . P . .
Fe1B Fe 0.6923(4) 0.4445(7) 0.74002(18) 0.0484(10) Uiso 0.25 1 d . . P . .
Fe1C Fe 0.7351(9) 0.4065(6) 0.7458(3) 0.0403(13) Uiso 0.25 1 d . . P . .
N2A N 0.7459(8) 0.4402(9) 0.6449(3) 0.0583(17) Uani 0.6 1 d D . P A 1
C3A C 0.6318(11) 0.4990(11) 0.6044(5) 0.0574(19) Uani 0.6 1 d D . P A 1
C4A C 0.6167(12) 0.5162(12) 0.5276(5) 0.069(2) Uani 0.6 1 d . . P A 1
H4A H 0.532118 0.556079 0.499870 0.083 Uiso 0.6 1 calc R U P A 1
C5A C 0.7409(16) 0.4680(11) 0.4958(7) 0.069(2) Uani 0.6 1 d . . P A 1
H5A H 0.741354 0.478822 0.444379 0.083 Uiso 0.6 1 calc R U P A 1
C6A C 0.8648(12) 0.4041(13) 0.5378(5) 0.072(2) Uani 0.6 1 d . . P A 1
H6A H 0.945835 0.369148 0.515673 0.086 Uiso 0.6 1 calc R U P A 1
C7A C 0.8606(11) 0.3958(10) 0.6120(5) 0.0594(19) Uani 0.6 1 d D . P A 1
N8A N 0.5227(10) 0.5446(10) 0.6491(4) 0.064(2) Uani 0.6 1 d D . P A 1
N9A N 0.5463(11) 0.5175(11) 0.7241(3) 0.0584(18) Uani 0.6 1 d D . P A 1
C10A C 0.4328(16) 0.5677(18) 0.7546(5) 0.075(3) Uani 0.6 1 d D . P A 1
H10A H 0.421274 0.563557 0.805309 0.090 Uiso 0.6 1 calc R U P A 1
C11A C 0.3311(14) 0.6292(15) 0.6976(5) 0.086(4) Uani 0.6 1 d D . P A 1
C12A C 0.3904(13) 0.6108(12) 0.6343(5) 0.071(2) Uani 0.6 1 d D . P A 1
H12A H 0.346491 0.639670 0.586939 0.086 Uiso 0.6 1 calc R U P A 1
N13A N 0.9679(8) 0.3423(10) 0.6650(4) 0.0699(19) Uani 0.6 1 d D . P A 1
N14A N 0.9488(10) 0.3470(11) 0.7380(4) 0.073(2) Uani 0.6 1 d D . P A 1
C15A C 1.0697(11) 0.3014(16) 0.7789(5) 0.088(3) Uani 0.6 1 d D . P A 1
H15A H 1.086381 0.295564 0.830965 0.105 Uiso 0.6 1 calc R U P A 1
C16A C 1.1679(13) 0.2635(16) 0.7290(7) 0.101(4) Uani 0.6 1 d D . P A 1
H16A H 1.263858 0.226743 0.742267 0.121 Uiso 0.6 1 calc R U P A 1
C17A C 1.1057(11) 0.2871(13) 0.6597(7) 0.083(3) Uani 0.6 1 d D . P A 1
H17A H 1.147893 0.269316 0.615855 0.100 Uiso 0.6 1 calc R U P A 1
C18A C 0.1804(12) 0.6939(19) 0.7112(8) 0.121(5) Uani 0.6 1 d D . P A 1
H18A H 0.195125 0.790710 0.732582 0.182 Uiso 0.6 1 calc R U P A 1
H18B H 0.135073 0.631548 0.745195 0.182 Uiso 0.6 1 calc R U P A 1
H18C H 0.116229 0.700238 0.664504 0.182 Uiso 0.6 1 calc R U P A 1
N19A N 0.7332(8) 0.4006(7) 0.8509(3) 0.0656(17) Uani 0.8 1 d D . P A 1
C20A C 0.7874(10) 0.5055(12) 0.8968(4) 0.0663(18) Uani 0.8 1 d D . P A 1
C21A C 0.7936(9) 0.4980(11) 0.9726(3) 0.0722(17) Uani 0.8 1 d D . P A 1
H21A H 0.830834 0.574380 1.004069 0.087 Uiso 0.8 1 calc R U P A 1
C22A C 0.7396(10) 0.3666(9) 0.9994(4) 0.0784(19) Uani 0.8 1 d D . P A 1
H22A H 0.741727 0.354113 1.050930 0.094 Uiso 0.8 1 calc R U P A 1
C23A C 0.6829(10) 0.2543(10) 0.9519(4) 0.0727(18) Uani 0.8 1 d D . P A 1
H23A H 0.647140 0.166993 0.970208 0.087 Uiso 0.8 1 calc R U P A 1
C24A C 0.6824(8) 0.2781(10) 0.8778(4) 0.0659(16) Uani 0.8 1 d D . P A 1
N25A N 0.8329(10) 0.6261(8) 0.8585(3) 0.078(2) Uani 0.8 1 d D . P A 1
N26A N 0.8142(8) 0.6182(8) 0.7817(3) 0.0733(18) Uani 0.8 1 d D . P A 1
C27A C 0.8638(13) 0.7433(10) 0.7569(4) 0.083(3) Uani 0.8 1 d D . P A 1
H27A H 0.863517 0.768822 0.706753 0.100 Uiso 0.8 1 calc R U P A 1
C28A C 0.9171(12) 0.8318(10) 0.8186(4) 0.087(3) Uani 0.8 1 d D . P A 1
C29A C 0.8942(13) 0.7531(11) 0.8799(4) 0.085(2) Uani 0.8 1 d D . P A 1
H29A H 0.918017 0.783867 0.929334 0.102 Uiso 0.8 1 calc R U P A 1
N30A N 0.6299(8) 0.1846(7) 0.8202(3) 0.0729(15) Uani 0.8 1 d D . P A 1
N31A N 0.6410(14) 0.2287(10) 0.7479(4) 0.088(3) Uani 0.8 1 d D . P A 1
C32A C 0.5865(13) 0.1228(10) 0.7031(5) 0.097(3) Uani 0.8 1 d D . P A 1
H32A H 0.573250 0.125928 0.650981 0.116 Uiso 0.8 1 calc R U P A 1
C33A C 0.5518(12) 0.0049(11) 0.7472(5) 0.097(3) Uani 0.8 1 d D . P A 1
H33A H 0.519039 -0.087707 0.729961 0.117 Uiso 0.8 1 calc R U P A 1
C34A C 0.5742(9) 0.0487(9) 0.8189(5) 0.0801(19) Uani 0.8 1 d D . P A 1
H34A H 0.554304 -0.006123 0.860275 0.096 Uiso 0.8 1 calc R U P A 1
C35A C 0.9757(11) 0.9849(9) 0.8127(6) 0.104(3) Uani 0.8 1 d . . P A 1
H35A H 0.947438 1.043779 0.853004 0.155 Uiso 0.8 1 calc R U P A 1
H35B H 0.934630 1.027185 0.765599 0.155 Uiso 0.8 1 calc R U P A 1
H35C H 1.082707 0.982053 0.815617 0.155 Uiso 0.8 1 calc R U P A 1
N2B N 0.6919(15) 0.4721(16) 0.6393(8) 0.062(4) Uiso 0.4 1 d D . P A 2
C3B C 0.572(2) 0.5293(18) 0.6034(9) 0.064(4) Uiso 0.4 1 d D . P A 2
C4B C 0.548(2) 0.556(2) 0.5249(11) 0.089(5) Uiso 0.4 1 d . . P A 2
H4B H 0.461887 0.601144 0.501024 0.107 Uiso 0.4 1 calc R U P A 2
C5B C 0.664(3) 0.509(2) 0.4878(12) 0.082(4) Uiso 0.4 1 d . . P A 2
H5B H 0.654776 0.524313 0.436179 0.099 Uiso 0.4 1 calc R U P A 2
C6B C 0.797(3) 0.440(3) 0.5223(11) 0.072(5) Uiso 0.4 1 d . . P A 2
H6B H 0.873350 0.406656 0.496590 0.086 Uiso 0.4 1 calc R U P A 2
C7B C 0.7963(18) 0.429(2) 0.6007(8) 0.068(4) Uiso 0.4 1 d D . P A 2
N8B N 0.4674(17) 0.565(2) 0.6477(8) 0.067(4) Uiso 0.4 1 d D . P A 2
N9B N 0.504(2) 0.535(4) 0.7215(11) 0.117(10) Uiso 0.4 1 d D . P A 2
C10B C 0.395(3) 0.576(5) 0.7580(10) 0.123(13) Uiso 0.4 1 d D . P A 2
H10B H 0.393426 0.568892 0.809479 0.148 Uiso 0.4 1 calc R U P A 2
C11B C 0.282(2) 0.633(3) 0.7058(11) 0.107(9) Uiso 0.4 1 d D . P A 2
H11B H 0.189488 0.669546 0.715772 0.129 Uiso 0.4 1 calc R U P A 2
C12B C 0.331(2) 0.626(2) 0.6396(9) 0.081(6) Uiso 0.4 1 d D . P A 2
H12B H 0.278669 0.657563 0.594499 0.097 Uiso 0.4 1 calc R U P A 2
N13B N 0.9110(16) 0.3725(18) 0.6460(7) 0.074(5) Uiso 0.4 1 d D . P A 2
N14B N 0.9037(16) 0.3692(19) 0.7212(7) 0.074(4) Uiso 0.4 1 d D . P A 2
C15B C 1.0271(19) 0.314(2) 0.7556(7) 0.071(5) Uiso 0.4 1 d D . P A 2
H15B H 1.052381 0.301965 0.807064 0.085 Uiso 0.4 1 calc R U P A 2
C16B C 1.1128(19) 0.278(3) 0.6992(9) 0.099(7) Uiso 0.4 1 d D . P A 2
C17B C 1.0403(18) 0.3114(19) 0.6333(8) 0.081(5) Uiso 0.4 1 d D . P A 2
H17B H 1.072764 0.295784 0.586811 0.097 Uiso 0.4 1 calc R U P A 2
C18B C 1.265(2) 0.206(3) 0.7114(13) 0.116(6) Uiso 0.4 1 d D . P A 2
H18D H 1.270993 0.131804 0.673661 0.174 Uiso 0.4 1 calc R U P A 2
H18E H 1.278866 0.160403 0.760102 0.174 Uiso 0.4 1 calc R U P A 2
H18F H 1.340454 0.278796 0.708273 0.174 Uiso 0.4 1 calc R U P A 2
N19B N 0.756(3) 0.448(2) 0.8594(14) 0.036(5) Uiso 0.2 1 d D . P A 2
C20B C 0.810(4) 0.556(3) 0.9037(13) 0.065(11) Uiso 0.2 1 d D . P A 2
C21B C 0.826(3) 0.563(4) 0.9794(13) 0.067(8) Uiso 0.2 1 d D . P A 2
H21B H 0.867029 0.641602 1.008700 0.080 Uiso 0.2 1 calc R U P A 2
C22B C 0.772(4) 0.433(3) 1.005(2) 0.084(11) Uiso 0.2 1 d D . P A 2
H22B H 0.777342 0.425838 1.057275 0.101 Uiso 0.2 1 calc R U P A 2
C23B C 0.710(4) 0.312(4) 0.9658(13) 0.062(9) Uiso 0.2 1 d D . P A 2
H23B H 0.671143 0.229894 0.987763 0.074 Uiso 0.2 1 calc R U P A 2
C24B C 0.713(4) 0.328(3) 0.8913(13) 0.069(11) Uiso 0.2 1 d D . P A 2
N25B N 0.864(4) 0.667(3) 0.8620(14) 0.058(6) Uiso 0.2 1 d D U P A 2
N26B N 0.851(4) 0.656(3) 0.7850(14) 0.067(6) Uiso 0.2 1 d D U P A 2
C27B C 0.881(5) 0.785(3) 0.7583(11) 0.065(6) Uiso 0.2 1 d D U P A 2
H27B H 0.875245 0.809332 0.707726 0.079 Uiso 0.2 1 calc R U P A 2
C28B C 0.924(4) 0.881(3) 0.8179(13) 0.062(6) Uiso 0.2 1 d D U P A 2
H28B H 0.959404 0.977068 0.815377 0.075 Uiso 0.2 1 calc R U P A 2
C29B C 0.904(5) 0.804(3) 0.8798(11) 0.061(6) Uiso 0.2 1 d D U P A 2
H29B H 0.915869 0.842107 0.928217 0.073 Uiso 0.2 1 calc R U P A 2
N30B N 0.660(4) 0.224(3) 0.8389(13) 0.068(9) Uiso 0.2 1 d D . P A 2
N31B N 0.668(4) 0.248(3) 0.7637(14) 0.062(8) Uiso 0.2 1 d D . P A 2
C32B C 0.622(3) 0.129(3) 0.7265(11) 0.055(7) Uiso 0.2 1 d D . P A 2
H32B H 0.628915 0.109307 0.676206 0.066 Uiso 0.2 1 calc R U P A 2
C33B C 0.562(5) 0.036(3) 0.7768(16) 0.080(11) Uiso 0.2 1 d D . P A 2
C34B C 0.593(4) 0.096(3) 0.8454(15) 0.081(11) Uiso 0.2 1 d D . P A 2
H34B H 0.570934 0.054499 0.890058 0.097 Uiso 0.2 1 calc R U P A 2
C35B C 0.477(4) -0.099(4) 0.745(2) 0.110(11) Uiso 0.2 1 d D . P A 2
H35D H 0.480591 -0.103842 0.691682 0.165 Uiso 0.2 1 calc R U P A 2
H35E H 0.522647 -0.186447 0.768048 0.165 Uiso 0.2 1 calc R U P A 2
H35F H 0.375132 -0.093497 0.754530 0.165 Uiso 0.2 1 calc R U P A 2
Cl3A Cl 0.2364(11) 0.4006(13) 0.4500(5) 0.089(2) Uani 0.5 1 d D U P B 1
O37A O 0.2912(12) 0.3551(10) 0.5244(5) 0.088(2) Uiso 0.5 1 d D . P B 1
O38A O 0.1985(18) 0.5499(15) 0.4460(9) 0.139(5) Uiso 0.5 1 d D . P B 1
O39A O 0.1026(11) 0.3217(13) 0.4247(6) 0.113(3) Uiso 0.5 1 d D . P B 1
O40A O 0.3523(12) 0.3644(12) 0.4052(6) 0.086(3) Uiso 0.5 1 d D . P B 1
Cl3B Cl 0.2075(14) 0.4301(15) 0.4349(6) 0.104(3) Uani 0.5 1 d D U P C 2
O37B O 0.2245(13) 0.3747(12) 0.5109(6) 0.103(3) Uiso 0.5 1 d D . P C 2
O38B O 0.2552(14) 0.5797(11) 0.4462(6) 0.102(3) Uiso 0.5 1 d D . P C 2
O39B O 0.0690(13) 0.4087(17) 0.4011(7) 0.137(4) Uiso 0.5 1 d D . P C 2
O40B O 0.3115(13) 0.3585(13) 0.3931(7) 0.095(4) Uiso 0.5 1 d D . P C 2
Cl4A Cl 0.3089(9) 0.3733(11) 0.9540(4) 0.0846(18) Uani 0.5 1 d D . P D 1
O42A O 0.3733(12) 0.3442(14) 1.0255(6) 0.103(3) Uiso 0.5 1 d D . P D 1
O43A O 0.3306(10) 0.2514(10) 0.9074(5) 0.080(2) Uiso 0.5 1 d D . P D 1
O44A O 0.3675(12) 0.5055(11) 0.9240(6) 0.108(3) Uiso 0.5 1 d D . P D 1
O45A O 0.1512(10) 0.4051(13) 0.9536(5) 0.098(3) Uiso 0.5 1 d D . P D 1
Cl4B Cl 0.2648(9) 0.3950(11) 0.9384(5) 0.0844(17) Uani 0.5 1 d D . P E 2
O42B O 0.3424(11) 0.3971(13) 1.0126(6) 0.097(3) Uiso 0.5 1 d D . P E 2
O43B O 0.3388(11) 0.3064(13) 0.8899(6) 0.099(3) Uiso 0.5 1 d D . P E 2
O44B O 0.2600(16) 0.5358(13) 0.9072(7) 0.129(4) Uiso 0.5 1 d D . P E 2
O45B O 0.1216(10) 0.3312(12) 0.9419(6) 0.096(3) Uiso 0.5 1 d D . P E 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
Fe1A N2A 1.937(7) . ?
Fe1A N9A 1.981(11) . ?
Fe1A N14A 2.059(10) . ?
Fe1A N19A 1.868(7) . ?
Fe1A N26A 1.762(8) . ?
Fe1A N31A 2.205(9) . ?
Fe1B N19A 2.041(7) . ?
Fe1B N26A 2.032(9) . ?
Fe1B N31A 2.041(9) . ?
Fe1B N2B 1.845(14) . ?
Fe1B N9B 1.901(17) . ?
Fe1B N14B 2.113(14) . ?
Fe1C N2A 1.873(8) . ?
Fe1C N9A 1.994(13) . ?
Fe1C N14A 2.045(12) . ?
Fe1C N19B 2.08(3) . ?
Fe1C N26B 2.58(2) . ?
Fe1C N31B 1.62(2) . ?
N2A C3A 1.311(11) . ?
N2A C7A 1.330(9) . ?
C3A C4A 1.394(12) . ?
C3A N8A 1.423(11) . ?
C4A H4A 0.9400 . ?
C4A C5A 1.404(15) . ?
C5A H5A 0.9400 . ?
C5A C6A 1.409(16) . ?
C6A H6A 0.9400 . ?
C6A C7A 1.354(12) . ?
C7A N13A 1.374(13) . ?
N8A N9A 1.373(7) . ?
N8A C12A 1.346(11) . ?
N9A C10A 1.316(11) . ?
C10A H10A 0.9400 . ?
C10A C11A 1.417(10) . ?
C11A C12A 1.341(12) . ?
C11A C18A 1.544(13) . ?
C12A H12A 0.9400 . ?
N13A N14A 1.358(8) . ?
N13A C17A 1.368(10) . ?
N14A C15A 1.317(11) . ?
C15A H15A 0.9400 . ?
C15A C16A 1.395(11) . ?
C16A H16A 0.9400 . ?
C16A C17A 1.331(13) . ?
C17A H17A 0.9400 . ?
C18A H18A 0.9700 . ?
C18A H18B 0.9700 . ?
C18A H18C 0.9700 . ?
N19A C20A 1.326(10) . ?
N19A C24A 1.331(9) . ?
C20A C21A 1.372(8) . ?
C20A N25A 1.395(10) . ?
C21A H21A 0.9400 . ?
C21A C22A 1.410(10) . ?
C22A H22A 0.9400 . ?
C22A C23A 1.399(10) . ?
C23A H23A 0.9400 . ?
C23A C24A 1.362(8) . ?
C24A N30A 1.389(10) . ?
N25A N26A 1.386(6) . ?
N25A C29A 1.328(10) . ?
N26A C27A 1.330(9) . ?
C27A H27A 0.9400 . ?
C27A C28A 1.419(9) . ?
C28A C29A 1.364(10) . ?
C28A C35A 1.509(12) . ?
C29A H29A 0.9400 . ?
N30A N31A 1.390(7) . ?
N30A C34A 1.344(9) . ?
N31A C32A 1.322(10) . ?
C32A H32A 0.9400 . ?
C32A C33A 1.403(9) . ?
C33A H33A 0.9400 . ?
C33A C34A 1.353(11) . ?
C34A H34A 0.9400 . ?
C35A H35A 0.9700 . ?
C35A H35B 0.9700 . ?
C35A H35C 0.9700 . ?
N2B C3B 1.311(11) . ?
N2B C7B 1.311(12) . ?
C3B C4B 1.43(2) . ?
C3B N8B 1.36(2) . ?
C4B H4B 0.9400 . ?
C4B C5B 1.39(3) . ?
C5B H5B 0.9400 . ?
C5B C6B 1.44(3) . ?
C6B H6B 0.9400 . ?
C6B C7B 1.43(2) . ?
C7B N13B 1.350(19) . ?
N8B N9B 1.366(10) . ?
N8B C12B 1.354(12) . ?
N9B C10B 1.311(12) . ?
C10B H10B 0.9400 . ?
C10B C11B 1.413(13) . ?
C11B H11B 0.9400 . ?
C11B C12B 1.337(14) . ?
C12B H12B 0.9400 . ?
N13B N14B 1.376(10) . ?
N13B C17B 1.349(13) . ?
N14B C15B 1.317(12) . ?
C15B H15B 0.9400 . ?
C15B C16B 1.404(12) . ?
C16B C17B 1.330(14) . ?
C16B C18B 1.522(16) . ?
C17B H17B 0.9400 . ?
C18B H18D 0.9700 . ?
C18B H18E 0.9700 . ?
C18B H18F 0.9700 . ?
N19B C20B 1.329(13) . ?
N19B C24B 1.325(13) . ?
C20B C21B 1.366(13) . ?
C20B N25B 1.391(14) . ?
C21B H21B 0.9400 . ?
C21B C22B 1.396(14) . ?
C22B H22B 0.9400 . ?
C22B C23B 1.403(14) . ?
C23B H23B 0.9400 . ?
C23B C24B 1.366(12) . ?
C24B N30B 1.389(14) . ?
N25B N26B 1.393(11) . ?
N25B C29B 1.338(12) . ?
N26B C27B 1.319(12) . ?
C27B H27B 0.9400 . ?
C27B C28B 1.410(13) . ?
C28B H28B 0.9400 . ?
C28B C29B 1.358(13) . ?
C29B H29B 0.9400 . ?
N30B N31B 1.394(11) . ?
N30B C34B 1.337(13) . ?
N31B C32B 1.326(12) . ?
C32B H32B 0.9400 . ?
C32B C33B 1.408(13) . ?
C33B C34B 1.359(14) . ?
C33B C35B 1.535(17) . ?
C34B H34B 0.9400 . ?
C35B H35D 0.9700 . ?
C35B H35E 0.9700 . ?
C35B H35F 0.9700 . ?
Cl3A O37A 1.441(12) . ?
Cl3A O38A 1.411(16) . ?
Cl3A O39A 1.442(14) . ?
Cl3A O40A 1.450(13) . ?
Cl3B O37B 1.460(13) . ?
Cl3B O38B 1.444(16) . ?
Cl3B O39B 1.347(15) . ?
Cl3B O40B 1.443(14) . ?
Cl4A O42A 1.383(12) . ?
Cl4A O43A 1.429(12) . ?
Cl4A O44A 1.456(13) . ?
Cl4A O45A 1.465(11) . ?
Cl4B O42B 1.440(11) . ?
Cl4B O43B 1.427(13) . ?
Cl4B O44B 1.408(14) . ?
Cl4B O45B 1.438(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
N2A Fe1A N9A 81.4(3) . . ?
N2A Fe1A N14A 77.2(3) . . ?
N2A Fe1A N31A 90.0(3) . . ?
N9A Fe1A N14A 157.9(3) . . ?
N9A Fe1A N31A 83.7(5) . . ?
N14A Fe1A N31A 90.6(5) . . ?
N19A Fe1A N2A 165.5(4) . . ?
N19A Fe1A N9A 97.4(3) . . ?
N19A Fe1A N14A 101.9(4) . . ?
N19A Fe1A N31A 75.5(3) . . ?
N26A Fe1A N2A 106.8(4) . . ?
N26A Fe1A N9A 91.9(5) . . ?
N26A Fe1A N14A 99.6(4) . . ?
N26A Fe1A N19A 87.7(3) . . ?
N26A Fe1A N31A 161.9(3) . . ?
N26A Fe1B N19A 76.3(3) . . ?
N26A Fe1B N31A 148.4(4) . . ?
N31A Fe1B N19A 75.8(3) . . ?
N2B Fe1B N9B 82.8(8) . . ?
N2B Fe1B N14B 76.9(6) . . ?
N9B Fe1B N14B 159.4(8) . . ?
N2A Fe1C N9A 82.7(4) . . ?
N2A Fe1C N14A 78.9(4) . . ?
N9A Fe1C N14A 158.0(5) . . ?
N19B Fe1C N26B 65.2(8) . . ?
N31B Fe1C N19B 87.6(11) . . ?
N31B Fe1C N26B 152.7(11) . . ?
Fe1C N2A Fe1A 11.3(2) . . ?
C3A N2A Fe1A 118.0(5) . . ?
C3A N2A Fe1C 118.7(6) . . ?
C3A N2A C7A 119.1(7) . . ?
C7A N2A Fe1A 122.5(6) . . ?
C7A N2A Fe1C 122.0(7) . . ?
N2A C3A C4A 125.4(8) . . ?
N2A C3A N8A 111.2(7) . . ?
C4A C3A N8A 123.3(10) . . ?
C3A C4A H4A 123.5 . . ?
C3A C4A C5A 113.1(10) . . ?
C5A C4A H4A 123.5 . . ?
C4A C5A H5A 118.6 . . ?
C4A C5A C6A 122.8(10) . . ?
C6A C5A H5A 118.6 . . ?
C5A C6A H6A 121.9 . . ?
C7A C6A C5A 116.2(9) . . ?
C7A C6A H6A 121.9 . . ?
N2A C7A C6A 123.5(10) . . ?
N2A C7A N13A 108.9(7) . . ?
C6A C7A N13A 127.6(8) . . ?
N9A N8A C3A 118.6(7) . . ?
C12A N8A C3A 133.6(8) . . ?
C12A N8A N9A 107.8(6) . . ?
Fe1A N9A Fe1C 10.97(19) . . ?
N8A N9A Fe1A 109.8(5) . . ?
N8A N9A Fe1C 108.2(5) . . ?
C10A N9A Fe1A 140.7(6) . . ?
C10A N9A Fe1C 143.0(5) . . ?
C10A N9A N8A 108.7(6) . . ?
N9A C10A H10A 126.0 . . ?
N9A C10A C11A 107.9(7) . . ?
C11A C10A H10A 126.0 . . ?
C10A C11A C18A 123.3(10) . . ?
C12A C11A C10A 106.2(10) . . ?
C12A C11A C18A 130.4(10) . . ?
N8A C12A H12A 125.3 . . ?
C11A C12A N8A 109.4(7) . . ?
C11A C12A H12A 125.3 . . ?
N14A N13A C7A 120.4(6) . . ?
N14A N13A C17A 108.2(6) . . ?
C17A N13A C7A 131.4(8) . . ?
Fe1C N14A Fe1A 10.63(19) . . ?
N13A N14A Fe1A 110.8(5) . . ?
N13A N14A Fe1C 108.4(6) . . ?
C15A N14A Fe1A 138.9(6) . . ?
C15A N14A Fe1C 141.4(6) . . ?
C15A N14A N13A 109.9(6) . . ?
N14A C15A H15A 127.1 . . ?
N14A C15A C16A 105.7(9) . . ?
C16A C15A H15A 127.1 . . ?
C15A C16A H16A 125.0 . . ?
C17A C16A C15A 110.0(10) . . ?
C17A C16A H16A 125.0 . . ?
N13A C17A H17A 126.9 . . ?
C16A C17A N13A 106.2(8) . . ?
C16A C17A H17A 126.9 . . ?
C11A C18A H18A 109.5 . . ?
C11A C18A H18B 109.5 . . ?
C11A C18A H18C 109.5 . . ?
H18A C18A H18B 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
Fe1A N19A Fe1B 15.17(17) . . ?
C20A N19A Fe1A 112.5(5) . . ?
C20A N19A Fe1B 119.0(5) . . ?
C20A N19A C24A 120.0(7) . . ?
C24A N19A Fe1A 127.4(6) . . ?
C24A N19A Fe1B 120.0(6) . . ?
N19A C20A C21A 124.0(8) . . ?
N19A C20A N25A 111.8(6) . . ?
C21A C20A N25A 124.1(9) . . ?
C20A C21A H21A 122.7 . . ?
C20A C21A C22A 114.7(8) . . ?
C22A C21A H21A 122.7 . . ?
C21A C22A H22A 118.9 . . ?
C23A C22A C21A 122.2(6) . . ?
C23A C22A H22A 118.9 . . ?
C22A C23A H23A 121.7 . . ?
C24A C23A C22A 116.5(8) . . ?
C24A C23A H23A 121.7 . . ?
N19A C24A C23A 122.6(9) . . ?
N19A C24A N30A 110.2(5) . . ?
C23A C24A N30A 127.1(8) . . ?
N26A N25A C20A 117.0(6) . . ?
C29A N25A C20A 133.6(6) . . ?
C29A N25A N26A 109.5(5) . . ?
Fe1A N26A Fe1B 14.3(3) . . ?
N25A N26A Fe1A 110.6(4) . . ?
N25A N26A Fe1B 114.1(4) . . ?
C27A N26A Fe1A 142.1(5) . . ?
C27A N26A Fe1B 137.9(5) . . ?
C27A N26A N25A 107.0(5) . . ?
N26A C27A H27A 125.6 . . ?
N26A C27A C28A 108.8(6) . . ?
C28A C27A H27A 125.6 . . ?
C27A C28A C35A 124.3(7) . . ?
C29A C28A C27A 105.7(7) . . ?
C29A C28A C35A 129.9(8) . . ?
N25A C29A C28A 109.1(6) . . ?
N25A C29A H29A 125.5 . . ?
C28A C29A H29A 125.5 . . ?
C24A N30A N31A 118.2(6) . . ?
C34A N30A C24A 132.7(6) . . ?
C34A N30A N31A 108.9(6) . . ?
Fe1B N31A Fe1A 14.0(2) . . ?
N30A N31A Fe1A 108.4(5) . . ?
N30A N31A Fe1B 113.1(5) . . ?
C32A N31A Fe1A 144.0(5) . . ?
C32A N31A Fe1B 137.7(6) . . ?
C32A N31A N30A 107.6(5) . . ?
N31A C32A H32A 126.0 . . ?
N31A C32A C33A 108.0(7) . . ?
C33A C32A H32A 126.0 . . ?
C32A C33A H33A 126.2 . . ?
C34A C33A C32A 107.6(8) . . ?
C34A C33A H33A 126.2 . . ?
N30A C34A C33A 107.6(6) . . ?
N30A C34A H34A 126.2 . . ?
C33A C34A H34A 126.2 . . ?
C28A C35A H35A 109.5 . . ?
C28A C35A H35B 109.5 . . ?
C28A C35A H35C 109.5 . . ?
H35A C35A H35B 109.5 . . ?
H35A C35A H35C 109.5 . . ?
H35B C35A H35C 109.5 . . ?
C3B N2B Fe1B 116.5(11) . . ?
C3B N2B C7B 118.0(15) . . ?
C7B N2B Fe1B 125.3(12) . . ?
N2B C3B C4B 125.3(18) . . ?
N2B C3B N8B 113.8(14) . . ?
N8B C3B C4B 120.9(16) . . ?
C3B C4B H4B 123.3 . . ?
C5B C4B C3B 113.4(19) . . ?
C5B C4B H4B 123.3 . . ?
C4B C5B H5B 117.5 . . ?
C4B C5B C6B 125(2) . . ?
C6B C5B H5B 117.5 . . ?
C5B C6B H6B 124.5 . . ?
C7B C6B C5B 111.1(18) . . ?
C7B C6B H6B 124.5 . . ?
N2B C7B C6B 127.2(17) . . ?
N2B C7B N13B 110.3(13) . . ?
N13B C7B C6B 122.5(16) . . ?
C3B N8B N9B 115.5(14) . . ?
C12B N8B C3B 137.4(15) . . ?
C12B N8B N9B 107.2(7) . . ?
N8B N9B Fe1B 111.3(13) . . ?
C10B N9B Fe1B 139.2(14) . . ?
C10B N9B N8B 109.4(7) . . ?
N9B C10B H10B 126.2 . . ?
N9B C10B C11B 107.7(10) . . ?
C11B C10B H10B 126.2 . . ?
C10B C11B H11B 126.8 . . ?
C12B C11B C10B 106.4(12) . . ?
C12B C11B H11B 126.8 . . ?
N8B C12B H12B 125.3 . . ?
C11B C12B N8B 109.3(10) . . ?
C11B C12B H12B 125.3 . . ?
C7B N13B N14B 118.9(12) . . ?
C17B N13B C7B 132.9(13) . . ?
C17B N13B N14B 108.2(7) . . ?
N13B N14B Fe1B 108.2(8) . . ?
C15B N14B Fe1B 142.1(9) . . ?
C15B N14B N13B 109.6(7) . . ?
N14B C15B H15B 127.3 . . ?
N14B C15B C16B 105.4(10) . . ?
C16B C15B H15B 127.3 . . ?
C15B C16B C18B 125.1(16) . . ?
C17B C16B C15B 110.0(12) . . ?
C17B C16B C18B 124.9(14) . . ?
N13B C17B H17B 126.6 . . ?
C16B C17B N13B 106.8(10) . . ?
C16B C17B H17B 126.6 . . ?
C16B C18B H18D 109.5 . . ?
C16B C18B H18E 109.5 . . ?
C16B C18B H18F 109.5 . . ?
H18D C18B H18E 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C20B N19B Fe1C 135.9(16) . . ?
C24B N19B Fe1C 106.5(17) . . ?
C24B N19B C20B 117(2) . . ?
N19B C20B C21B 129(2) . . ?
N19B C20B N25B 110(2) . . ?
C21B C20B N25B 121(3) . . ?
C20B C21B H21B 126.3 . . ?
C20B C21B C22B 107(3) . . ?
C22B C21B H21B 126.3 . . ?
C21B C22B H22B 115.1 . . ?
C21B C22B C23B 130(4) . . ?
C23B C22B H22B 115.1 . . ?
C22B C23B H23B 124.3 . . ?
C24B C23B C22B 111(3) . . ?
C24B C23B H23B 124.3 . . ?
N19B C24B C23B 125(2) . . ?
N19B C24B N30B 111(2) . . ?
C23B C24B N30B 124(2) . . ?
C20B N25B N26B 120(2) . . ?
C29B N25B C20B 131(2) . . ?
C29B N25B N26B 107.1(7) . . ?
N25B N26B Fe1C 108.6(14) . . ?
C27B N26B Fe1C 142.2(16) . . ?
C27B N26B N25B 108.1(7) . . ?
N26B C27B H27B 125.4 . . ?
N26B C27B C28B 109.1(10) . . ?
C28B C27B H27B 125.4 . . ?
C27B C28B H28B 127.5 . . ?
C29B C28B C27B 105.0(11) . . ?
C29B C28B H28B 127.5 . . ?
N25B C29B C28B 110.5(10) . . ?
N25B C29B H29B 124.8 . . ?
C28B C29B H29B 124.8 . . ?
C24B N30B N31B 120(2) . . ?
C34B N30B C24B 132(2) . . ?
C34B N30B N31B 107.8(8) . . ?
N30B N31B Fe1C 113.8(19) . . ?
C32B N31B Fe1C 137.7(19) . . ?
C32B N31B N30B 108.5(8) . . ?
N31B C32B H32B 126.5 . . ?
N31B C32B C33B 107.0(11) . . ?
C33B C32B H32B 126.5 . . ?
C32B C33B C35B 117(3) . . ?
C34B C33B C32B 107.2(12) . . ?
C34B C33B C35B 135(3) . . ?
N30B C34B C33B 108.7(10) . . ?
N30B C34B H34B 125.7 . . ?
C33B C34B H34B 125.7 . . ?
C33B C35B H35D 109.5 . . ?
C33B C35B H35E 109.5 . . ?
C33B C35B H35F 109.5 . . ?
H35D C35B H35E 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
O37A Cl3A O39A 109.5(9) . . ?
O37A Cl3A O40A 105.6(9) . . ?
O38A Cl3A O37A 112.5(10) . . ?
O38A Cl3A O39A 106.1(11) . . ?
O38A Cl3A O40A 112.5(10) . . ?
O39A Cl3A O40A 110.6(9) . . ?
O38B Cl3B O37B 101.6(10) . . ?
O39B Cl3B O37B 111.3(11) . . ?
O39B Cl3B O38B 116.8(11) . . ?
O39B Cl3B O40B 109.5(11) . . ?
O40B Cl3B O37B 109.9(10) . . ?
O40B Cl3B O38B 107.5(11) . . ?
O42A Cl4A O43A 109.3(8) . . ?
O42A Cl4A O44A 112.3(9) . . ?
O42A Cl4A O45A 110.0(8) . . ?
O43A Cl4A O44A 110.2(8) . . ?
O43A Cl4A O45A 111.1(8) . . ?
O44A Cl4A O45A 103.8(8) . . ?
O43B Cl4B O42B 111.7(8) . . ?
O43B Cl4B O45B 107.3(9) . . ?
O44B Cl4B O42B 110.6(9) . . ?
O44B Cl4B O43B 105.4(9) . . ?
O44B Cl4B O45B 114.1(9) . . ?
O45B Cl4B O42B 107.8(8) . . ?

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
Fe1A N2A C3A C4A 174.5(7) . . . . ?
Fe1A N2A C3A N8A -5.3(10) . . . . ?
Fe1A N2A C7A C6A -174.1(8) . . . . ?
Fe1A N2A C7A N13A 6.1(10) . . . . ?
Fe1A N9A C10A C11A 167.8(11) . . . . ?
Fe1A N14A C15A C16A -172.3(10) . . . . ?
Fe1A N19A C20A C21A -177.4(7) . . . . ?
Fe1A N19A C20A N25A 4.6(10) . . . . ?
Fe1A N19A C24A C23A 176.0(6) . . . . ?
Fe1A N19A C24A N30A -4.7(10) . . . . ?
Fe1A N26A C27A C28A -171.2(9) . . . . ?
Fe1A N31A C32A C33A 171.5(13) . . . . ?
Fe1B N19A C20A C21A 167.4(6) . . . . ?
Fe1B N19A C20A N25A -10.7(10) . . . . ?
Fe1B N19A C24A C23A -168.1(6) . . . . ?
Fe1B N19A C24A N30A 11.2(9) . . . . ?
Fe1B N26A C27A C28A 167.4(8) . . . . ?
Fe1B N31A C32A C33A -168.5(11) . . . . ?
Fe1B N2B C3B C4B -178.4(13) . . . . ?
Fe1B N2B C3B N8B 3(2) . . . . ?
Fe1B N2B C7B C6B 175.9(15) . . . . ?
Fe1B N2B C7B N13B -5(2) . . . . ?
Fe1B N9B C10B C11B -177(3) . . . . ?
Fe1B N14B C15B C16B 174(2) . . . . ?
Fe1C N2A C3A C4A -172.7(8) . . . . ?
Fe1C N2A C3A N8A 7.5(10) . . . . ?
Fe1C N2A C7A C6A 172.5(8) . . . . ?
Fe1C N2A C7A N13A -7.2(10) . . . . ?
Fe1C N9A C10A C11A -174.8(12) . . . . ?
Fe1C N14A C15A C16A 171.5(11) . . . . ?
Fe1C N19B C20B C21B -175(3) . . . . ?
Fe1C N19B C20B N25B 0(5) . . . . ?
Fe1C N19B C24B C23B -179(3) . . . . ?
Fe1C N19B C24B N30B -5(4) . . . . ?
Fe1C N26B C27B C28B 169(3) . . . . ?
Fe1C N31B C32B C33B -173(4) . . . . ?
N2A Fe1A N19A Fe1B -63.7(14) . . . . ?
N2A Fe1A N19A C20A 177.7(16) . . . . ?
N2A Fe1A N19A C24A 2(2) . . . . ?
N2A Fe1A N26A Fe1B 78.2(7) . . . . ?
N2A Fe1A N26A N25A -174.8(6) . . . . ?
N2A Fe1A N26A C27A -3.0(15) . . . . ?
N2A C3A C4A C5A -2.1(14) . . . . ?
N2A C3A N8A N9A -2.5(12) . . . . ?
N2A C3A N8A C12A 178.9(11) . . . . ?
N2A C7A N13A N14A -2.8(12) . . . . ?
N2A C7A N13A C17A -178.6(11) . . . . ?
C3A N2A C7A C6A -2.0(14) . . . . ?
C3A N2A C7A N13A 178.3(8) . . . . ?
C3A C4A C5A C6A 2.2(14) . . . . ?
C3A N8A N9A Fe1A 8.5(11) . . . . ?
C3A N8A N9A Fe1C -3.0(11) . . . . ?
C3A N8A N9A C10A -179.8(12) . . . . ?
C3A N8A C12A C11A 180.0(11) . . . . ?
C4A C3A N8A N9A 177.7(9) . . . . ?
C4A C3A N8A C12A -0.9(17) . . . . ?
C4A C5A C6A C7A -2.2(14) . . . . ?
C5A C6A C7A N2A 2.1(14) . . . . ?
C5A C6A C7A N13A -178.2(9) . . . . ?
C6A C7A N13A N14A 177.4(9) . . . . ?
C6A C7A N13A C17A 1.6(17) . . . . ?
C7A N2A C3A C4A 2.0(14) . . . . ?
C7A N2A C3A N8A -177.9(8) . . . . ?
C7A N13A N14A Fe1A -1.1(11) . . . . ?
C7A N13A N14A Fe1C 9.9(11) . . . . ?
C7A N13A N14A C15A -174.8(10) . . . . ?
C7A N13A C17A C16A 174.5(11) . . . . ?
N8A C3A C4A C5A 177.8(9) . . . . ?
N8A N9A C10A C11A 0.2(17) . . . . ?
N9A Fe1A N19A Fe1B 20.6(11) . . . . ?
N9A Fe1A N19A C20A -98.0(7) . . . . ?
N9A Fe1A N19A C24A 85.9(8) . . . . ?
N9A Fe1A N26A Fe1B -3.4(6) . . . . ?
N9A Fe1A N26A N25A 103.6(6) . . . . ?
N9A Fe1A N26A C27A -84.6(14) . . . . ?
N9A Fe1C N2A Fe1A 82(2) . . . . ?
N9A Fe1C N2A C3A -7.5(8) . . . . ?
N9A Fe1C N2A C7A 178.0(8) . . . . ?
N9A N8A C12A C11A 1.3(13) . . . . ?
N9A C10A C11A C12A 0.5(18) . . . . ?
N9A C10A C11A C18A 177.4(15) . . . . ?
C10A C11A C12A N8A -1.1(16) . . . . ?
C12A N8A N9A Fe1A -172.6(8) . . . . ?
C12A N8A N9A Fe1C 176.0(8) . . . . ?
C12A N8A N9A C10A -0.9(14) . . . . ?
N13A N14A C15A C16A -1.3(15) . . . . ?
N14A Fe1A N19A Fe1B -148.5(13) . . . . ?
N14A Fe1A N19A C20A 93.0(7) . . . . ?
N14A Fe1A N19A C24A -83.2(8) . . . . ?
N14A Fe1A N26A Fe1B 157.6(7) . . . . ?
N14A Fe1A N26A N25A -95.4(6) . . . . ?
N14A Fe1A N26A C27A 76.4(14) . . . . ?
N14A Fe1C N2A Fe1A -86(2) . . . . ?
N14A Fe1C N2A C3A -175.4(8) . . . . ?
N14A Fe1C N2A C7A 10.1(8) . . . . ?
N14A N13A C17A C16A -1.7(13) . . . . ?
N14A C15A C16A C17A 0.2(17) . . . . ?
C15A C16A C17A N13A 0.9(15) . . . . ?
C17A N13A N14A Fe1A 175.6(7) . . . . ?
C17A N13A N14A Fe1C -173.4(7) . . . . ?
C17A N13A N14A C15A 1.9(13) . . . . ?
C18A C11A C12A N8A -177.7(15) . . . . ?
N19A Fe1A N26A Fe1B -100.8(7) . . . . ?
N19A Fe1A N26A N25A 6.2(6) . . . . ?
N19A Fe1A N26A C27A 178.1(14) . . . . ?
N19A C20A C21A C22A 1.2(12) . . . . ?
N19A C20A N25A N26A 0.4(12) . . . . ?
N19A C20A N25A C29A -179.0(11) . . . . ?
N19A C24A N30A N31A 1.5(11) . . . . ?
N19A C24A N30A C34A 177.0(9) . . . . ?
C20A N19A C24A C23A 0.1(12) . . . . ?
C20A N19A C24A N30A 179.4(7) . . . . ?
C20A C21A C22A C23A -0.7(12) . . . . ?
C20A N25A N26A Fe1A -5.4(10) . . . . ?
C20A N25A N26A Fe1B 9.6(10) . . . . ?
C20A N25A N26A C27A 179.8(10) . . . . ?
C20A N25A C29A C28A 179.6(10) . . . . ?
C21A C20A N25A N26A -177.7(8) . . . . ?
C21A C20A N25A C29A 2.9(18) . . . . ?
C21A C22A C23A C24A 0.0(12) . . . . ?
C22A C23A C24A N19A 0.3(11) . . . . ?
C22A C23A C24A N30A -178.8(8) . . . . ?
C23A C24A N30A N31A -179.2(9) . . . . ?
C23A C24A N30A C34A -3.7(14) . . . . ?
C24A N19A C20A C21A -0.9(13) . . . . ?
C24A N19A C20A N25A -179.0(7) . . . . ?
C24A N30A N31A Fe1A 1.4(11) . . . . ?
C24A N30A N31A Fe1B -12.8(11) . . . . ?
C24A N30A N31A C32A 179.2(9) . . . . ?
C24A N30A C34A C33A -174.9(9) . . . . ?
N25A C20A C21A C22A 179.0(8) . . . . ?
N25A N26A C27A C28A 0.9(12) . . . . ?
N26A Fe1A N19A Fe1B 112.2(13) . . . . ?
N26A Fe1A N19A C20A -6.4(7) . . . . ?
N26A Fe1A N19A C24A 177.5(7) . . . . ?
N26A N25A C29A C28A 0.1(13) . . . . ?
N26A C27A C28A C29A -0.8(14) . . . . ?
N26A C27A C28A C35A -177.0(10) . . . . ?
C27A C28A C29A N25A 0.4(14) . . . . ?
C29A N25A N26A Fe1A 174.1(8) . . . . ?
C29A N25A N26A Fe1B -170.8(8) . . . . ?
C29A N25A N26A C27A -0.7(12) . . . . ?
N30A N31A C32A C33A -5.0(14) . . . . ?
N31A Fe1A N19A Fe1B -60.9(11) . . . . ?
N31A Fe1A N19A C20A -179.5(7) . . . . ?
N31A Fe1A N19A C24A 4.4(8) . . . . ?
N31A Fe1A N26A Fe1B -79.0(17) . . . . ?
N31A Fe1A N26A N25A 28(2) . . . . ?
N31A Fe1A N26A C27A -160.2(16) . . . . ?
N31A N30A C34A C33A 0.9(10) . . . . ?
N31A C32A C33A C34A 5.6(14) . . . . ?
C32A C33A C34A N30A -3.9(11) . . . . ?
C34A N30A N31A Fe1A -175.2(7) . . . . ?
C34A N30A N31A Fe1B 170.7(7) . . . . ?
C34A N30A N31A C32A 2.7(12) . . . . ?
C35A C28A C29A N25A 176.3(11) . . . . ?
N2B C3B C4B C5B 3(3) . . . . ?
N2B C3B N8B N9B 0(3) . . . . ?
N2B C3B N8B C12B 179(2) . . . . ?
N2B C7B N13B N14B -1(2) . . . . ?
N2B C7B N13B C17B 178.0(18) . . . . ?
C3B N2B C7B C6B 1(3) . . . . ?
C3B N2B C7B N13B -179.6(16) . . . . ?
C3B C4B C5B C6B 0(3) . . . . ?
C3B N8B N9B Fe1B -2(3) . . . . ?
C3B N8B N9B C10B 179(3) . . . . ?
C3B N8B C12B C11B -180(2) . . . . ?
C4B C3B N8B N9B -179(2) . . . . ?
C4B C3B N8B C12B 0(4) . . . . ?
C4B C5B C6B C7B -2(3) . . . . ?
C5B C6B C7B N2B 1(3) . . . . ?
C5B C6B C7B N13B -177.8(18) . . . . ?
C6B C7B N13B N14B 178.3(17) . . . . ?
C6B C7B N13B C17B -3(3) . . . . ?
C7B N2B C3B C4B -3(3) . . . . ?
C7B N2B C3B N8B 177.5(15) . . . . ?
C7B N13B N14B Fe1B 5(2) . . . . ?
C7B N13B N14B C15B -178(2) . . . . ?
C7B N13B C17B C16B 179(2) . . . . ?
N8B C3B C4B C5B -178.4(17) . . . . ?
N8B N9B C10B C11B 1(5) . . . . ?
N9B Fe1B N2B C3B -2.9(17) . . . . ?
N9B Fe1B N2B C7B -177.4(19) . . . . ?
N9B N8B C12B C11B 0(3) . . . . ?
N9B C10B C11B C12B -1(5) . . . . ?
C10B C11B C12B N8B 1(4) . . . . ?
C12B N8B N9B Fe1B 178.5(19) . . . . ?
C12B N8B N9B C10B 0(4) . . . . ?
N13B N14B C15B C16B -2(3) . . . . ?
N14B Fe1B N2B C3B -179.3(14) . . . . ?
N14B Fe1B N2B C7B 6.2(15) . . . . ?
N14B N13B C17B C16B -3(2) . . . . ?
N14B C15B C16B C17B 0(3) . . . . ?
N14B C15B C16B C18B -178(2) . . . . ?
C15B C16B C17B N13B 2(3) . . . . ?
C17B N13B N14B Fe1B -174.2(12) . . . . ?
C17B N13B N14B C15B 3(2) . . . . ?
C18B C16B C17B N13B 180(2) . . . . ?
N19B Fe1C N31B N30B 0(3) . . . . ?
N19B Fe1C N31B C32B -177(5) . . . . ?
N19B C20B C21B C22B -2(6) . . . . ?
N19B C20B N25B N26B 3(5) . . . . ?
N19B C20B N25B C29B 167(4) . . . . ?
N19B C24B N30B N31B 5(6) . . . . ?
N19B C24B N30B C34B -172(4) . . . . ?
C20B N19B C24B C23B 5(6) . . . . ?
C20B N19B C24B N30B -180(4) . . . . ?
C20B C21B C22B C23B 0(6) . . . . ?
C20B N25B N26B Fe1C -4(4) . . . . ?
C20B N25B N26B C27B 167(4) . . . . ?
C20B N25B C29B C28B -168(4) . . . . ?
C21B C20B N25B N26B 178(3) . . . . ?
C21B C20B N25B C29B -18(7) . . . . ?
C21B C22B C23B C24B 3(7) . . . . ?
C22B C23B C24B N19B -6(6) . . . . ?
C22B C23B C24B N30B 180(4) . . . . ?
C23B C24B N30B N31B -180(4) . . . . ?
C23B C24B N30B C34B 3(8) . . . . ?
C24B N19B C20B C21B -1(6) . . . . ?
C24B N19B C20B N25B 174(3) . . . . ?
C24B N30B N31B Fe1C -3(5) . . . . ?
C24B N30B N31B C32B 175(4) . . . . ?
C24B N30B C34B C33B 180(5) . . . . ?
N25B C20B C21B C22B -175(4) . . . . ?
N25B N26B C27B C28B 3(5) . . . . ?
N26B Fe1C N31B N30B 4(6) . . . . ?
N26B Fe1C N31B C32B -173(3) . . . . ?
N26B N25B C29B C28B -3(5) . . . . ?
N26B C27B C28B C29B -5(5) . . . . ?
C27B C28B C29B N25B 5(5) . . . . ?
C29B N25B N26B Fe1C -171(3) . . . . ?
C29B N25B N26B C27B 0(5) . . . . ?
N30B N31B C32B C33B 9(4) . . . . ?
N31B N30B C34B C33B 2(5) . . . . ?
N31B C32B C33B C34B -8(5) . . . . ?
N31B C32B C33B C35B 170(4) . . . . ?
C32B C33B C34B N30B 4(5) . . . . ?
C34B N30B N31B Fe1C 175(3) . . . . ?
C34B N30B N31B C32B -7(5) . . . . ?
C35B C33B C34B N30B -174(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: nitromethane/diethyl ether'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_rw5_300d
_database_code_depnum_ccdc_archive 'CCDC 2411012'
loop_
_audit_author_name
_audit_author_address
'Malcolm Halcrow'
;University of Leeds
United Kingdom
;
_audit_update_record             
;
2024-12-17 deposited with the CCDC.	2025-04-10 downloaded from the CCDC.
;
_vrf_PLAT201_global              
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) ... 24 Report        
RESPONSE: This is a whole molecule disorder refinement. Two orientations 
for each ligand were refined, which occur randomly and independently 
in the lattice. Since diffraction was weaker at this higher temperature,
the partial C atoms were refined isotropically to improve the observed 
data:parameter ratio. That is a reasonable strategy for disordered 
residues.   
;
_vrf_PLAT308_global              
;
PROBLEM: Single Bonded Metal Atom in Structure (Unusual) Fe1A Check        
RESPONSE: This is a whole molecule disorder refinement. Two orientations 
for each ligand were refined, which occur randomly and independently 
in the lattice. In principle, that should lead to four distinct positions 
for Fe1, but only three unique sites for Fe1 were located and refined. 
The singly bonded metal atom is an artefact of how the metal and ligand 
disorder was treated in the SHELXL input, to avoid tabulating spurious 
metric parameters. It is described properly in this cif file, and no
other action is required.
;
_audit_creation_date             2023-08-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6383)
;
_shelx_SHELXL_version_number     2018/3

_chemical_name_common            ?
_chemical_name_systematic        
Bis[2-{4-methylpyrazol-1-yl}-6-{pyrazol-1-yl}pyridine]iron(II)di(perchlorate)
_chemical_formula_moiety         'C24 H22 Fe N10, 2(Cl O4)'
_chemical_formula_sum            'C24 H22 Cl2 Fe N10 O8'
_chemical_formula_weight         705.26
_chemical_absolute_configuration ab
_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 0.0019 0.0015 '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 0.1253 0.1495 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.2961 0.8007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0037 0.0031 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0071 0.0057 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.0949(10)
_cell_length_b                   9.0814(7)
_cell_length_c                   18.7450(14)
_cell_angle_alpha                90
_cell_angle_beta                 93.755(7)
_cell_angle_gamma                90
_cell_volume                     1544.9(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3984
_cell_measurement_temperature    300.15
_cell_measurement_theta_max      23.28
_cell_measurement_theta_min      1.05
_exptl_absorpt_coefficient_mu    0.669
_exptl_absorpt_correction_T_min  0.934
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
DIALS 3.dev.728-gc72b5fc4a
Scaling & analysis of unmerged intensities, absorption correction 
using spherical harmonics
;

_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       fragment
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_av_unetI/netI     0.0555
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            17547
_diffrn_reflns_point_group_measured_fraction_full 0.943
_diffrn_reflns_point_group_measured_fraction_max 0.917
_diffrn_reflns_theta_full        24.820
_diffrn_reflns_theta_max         26.996
_diffrn_reflns_theta_min         1.055
_diffrn_ambient_temperature      300.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Fluid Film Devices'
_diffrn_measurement_method       'shutterless scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.68890
_diffrn_radiation_source         'Diamond Light Source station I19'
_reflns_Friedel_coverage         0.737
_reflns_Friedel_fraction_full    0.883
_reflns_Friedel_fraction_max     0.830
_reflns_number_gt                3125
_reflns_number_total             6770
_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       'XIA2 0.4.0.438-g4431aaa (Winter, 2010)'
_computing_data_collection       'GDA - generic data acquisition software'
_computing_data_reduction        'XIA2 0.4.0.438-g4431aaa (Winter, 2010)'
_computing_molecular_graphics    'XSEED (Barbour, 2020)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.463
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.064
_refine_ls_abs_structure_details 
;
 Flack x determined using 1080 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.05(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.861
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         6770
_refine_ls_number_restraints     193
_refine_ls_R_factor_all          0.1173
_refine_ls_R_factor_gt           0.0719
_refine_ls_restrained_S_all      0.866
_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)+(0.1623P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2136
_refine_ls_wR_factor_ref         0.2419
_refine_special_details          
;
 An initial refinement of the complex cation yielded a model with large,
 elongated displacement ellipsoids at its periphery, with several 
 unrealistic C-C and C-N bond distances. There was also clear evidence 
 of disorder of the methyl group on each ligand, about their two 
 pyrazolyl C4 atom sites. These anomalies were addressed with a whole
 molecule disorder model. Two orientations were modelled for each 
 ligand, with equivalent C-C and C-N bond lengths in each disorder site 
 constrained to be the same (SHELXL SADI instruction). The occupancy 
 ratio of the disorder sites for ligand N2-C18 was refined as 0.60:0.40, 
 while for ligand N19-C35 it was 0.80:0.20 (there is no reason why these 
 should be the same). 

 The ligand disorder implies the iron atom should be disordered over four 
 positions, with occupancies of 0.48, 0.32, 0.12 and 0.08. In practise
 three iron atom positions were identified in the Fourier map, and refined
 with occupancies of 0.50, 0.25 and 0.25. The most realistic combinations
 of Fe-N distances to each iron site, which are allowed by the model, are
 tabulated below. These parameters should be interpreted with care, however.

 Both perchlorate ions are also disordered, and were each modelled over two
 half-occupied orientations using the refined distance restraints listed below.
 The Ueq displacement ellipsoids of the partial Cl atoms in one anion were
 also constrained to be the same (SHELXL SIMU instruction).

 All non-H atoms with occupancy >=0.5 in the complex cation, plus the 
 half-occupied Cl atoms, were refined anisotropically. H atoms were placed in
 calculated positions and refined using a riding model.
;
_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
2. Restrained distances
 Cl3A-O37A
 1.41362 with sigma of 0.02
 Cl3A-O38A
 1.41362 with sigma of 0.02
 Cl3A-O39A
 1.41362 with sigma of 0.02
 Cl3A-O40A
 1.41362 with sigma of 0.02
 Cl3B-O37B
 1.41362 with sigma of 0.02
 Cl3B-O38B
 1.41362 with sigma of 0.02
 Cl3B-O39B
 1.41362 with sigma of 0.02
 Cl3B-O40B
 1.41362 with sigma of 0.02
 O37A-O38A
 2.308441 with sigma of 0.02
 O37A-O39A
 2.308441 with sigma of 0.02
 O37A-O40A
 2.308441 with sigma of 0.02
 O38A-O39A
 2.308441 with sigma of 0.02
 O38A-O40A
 2.308441 with sigma of 0.02
 O39A-O40A
 2.308441 with sigma of 0.02
 O37B-O38B
 2.308441 with sigma of 0.02
 O37B-O39B
 2.308441 with sigma of 0.02
 O37B-O40B
 2.308441 with sigma of 0.02
 O38B-O39B
 2.308441 with sigma of 0.02
 O38B-O40B
 2.308441 with sigma of 0.02
 O39B-O40B
 2.308441 with sigma of 0.02
 Cl4A-O42A
 1.41362 with sigma of 0.02
 Cl4A-O43A
 1.41362 with sigma of 0.02
 Cl4A-O44A
 1.41362 with sigma of 0.02
 Cl4A-O45A
 1.41362 with sigma of 0.02
 Cl4B-O42B
 1.41362 with sigma of 0.02
 Cl4B-O43B
 1.41362 with sigma of 0.02
 Cl4B-O44B
 1.41362 with sigma of 0.02
 Cl4B-O45B
 1.41362 with sigma of 0.02
 O42A-O43A
 2.308441 with sigma of 0.02
 O42A-O44A
 2.308441 with sigma of 0.02
 O42A-O45A
 2.308441 with sigma of 0.02
 O43A-O44A
 2.308441 with sigma of 0.02
 O43A-O45A
 2.308441 with sigma of 0.02
 O44A-O45A
 2.308441 with sigma of 0.02
 O42B-O43B
 2.308441 with sigma of 0.02
 O42B-O44B
 2.308441 with sigma of 0.02
 O42B-O45B
 2.308441 with sigma of 0.02
 O43B-O44B
 2.308441 with sigma of 0.02
 O43B-O45B
 2.308441 with sigma of 0.02
 O44B-O45B
 2.308441 with sigma of 0.02
 N2A-C3A \\sim N2A-C7A \\sim N2B-C3B \\sim N2B-C7B
 with sigma of 0.01
 N19A-C20A \\sim N19A-C24A \\sim N19B-C20B \\sim N19B-C24B
 with sigma of 0.01
 C20A-C21A \\sim C23A-C24A \\sim C20B-C21B \\sim C23B-C24B
 with sigma of 0.01
 C21A-C22A \\sim C22A-C23A \\sim C21B-C22B \\sim C22B-C23B
 with sigma of 0.01
 C20A-N25A \\sim C24A-N30A \\sim C20B-N25B \\sim C24B-N30B
 with sigma of 0.01
 N8A-N9A \\sim N13A-N14A \\sim N8B-N9B \\sim N13B-N14B
 with sigma of 0.01
 N25A-N26A \\sim N30A-N31A \\sim N25B-N26B \\sim N30B-N31B
 with sigma of 0.01
 N9A-C10A \\sim N14A-C15A \\sim N9B-C10B \\sim N14B-C15B
 with sigma of 0.01
 N8A-C11A \\sim N9A-C11A \\sim N8B-C11B \\sim N9B-C11B
 with sigma of 0.01
 N8A-C10A \\sim N9A-C12A \\sim N8B-C10B \\sim N9B-C12B
 with sigma of 0.01
 N13A-C16A \\sim N14A-C16A \\sim N13B-C16B \\sim N14B-C16B
 with sigma of 0.01
 N13A-C15A \\sim N14A-C17A \\sim N13B-C15B \\sim N14B-C17B
 with sigma of 0.01
 N25A-C28A \\sim N26A-C28A \\sim N25B-C28B \\sim N26B-C28B
 with sigma of 0.01
 N25A-C27A \\sim N26A-C29A \\sim N25B-C27B \\sim N26B-C29B
 with sigma of 0.01
 N26A-C27A \\sim N31A-C32A \\sim N26B-C27B \\sim N31B-C32B
 with sigma of 0.01
 N30A-C33A \\sim N31A-C33A \\sim N30B-C33B \\sim N31B-C33B
 with sigma of 0.01
 N30A-C32A \\sim N31A-C34A \\sim N30B-C32B \\sim N31B-C34B
 with sigma of 0.01
 N8A-C12A \\sim N13A-C17A \\sim N8B-C12B \\sim N13B-C17B
 with sigma of 0.01
 N25A-C29A \\sim N30A-C34A \\sim N25B-C29B \\sim N30B-C34B
 with sigma of 0.01
 C10A-C11A \\sim C15A-C16A \\sim C10B-C11B \\sim C15B-C16B
 with sigma of 0.01
 C27A-C28A \\sim C32A-C33A \\sim C27B-C28B \\sim C32B-C33B
 with sigma of 0.01
 C11A-C12A \\sim C16A-C17A \\sim C11B-C12B \\sim C16B-C17B
 with sigma of 0.01
 C28A-C29A \\sim C33A-C34A \\sim C28B-C29B \\sim C33B-C34B
 with sigma of 0.01
 C11A-C18A \\sim C28B-C35A \\sim C16B-C18B \\sim C33B-C35B
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
N25B \\sim N26B \\sim C27B \\sim C28B \\sim C29B: within 2A with sigma of 0.005
and sigma for terminal atoms of 0.01 within 2A
Cl3A \\sim Cl3B: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
4. Others
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=FVAR(1)
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1.633*FVAR(2)
 Fixed Sof: Fe1A(0.5) Fe1B(0.25) Fe1C(0.25) N2A(0.6) C3A(0.6) C4A(0.6)
 H4A(0.6) C5A(0.6) H5A(0.6) C6A(0.6) H6A(0.6) C7A(0.6) N8A(0.6) N9A(0.6)
 C10A(0.6) H10A(0.6) C11A(0.6) C12A(0.6) H12A(0.6) N13A(0.6) N14A(0.6)
 C15A(0.6) H15A(0.6) C16A(0.6) H16A(0.6) C17A(0.6) H17A(0.6) C18A(0.6)
 H18A(0.6) H18B(0.6) H18C(0.6) N19A(0.8) C20A(0.8) C21A(0.8) H21A(0.8)
 C22A(0.8) H22A(0.8) C23A(0.8) H23A(0.8) C24A(0.8) N25A(0.8) N26A(0.8)
 C27A(0.8) H27A(0.8) C28A(0.8) C29A(0.8) H29A(0.8) N30A(0.8) N31A(0.8)
 C32A(0.8) H32A(0.8) C33A(0.8) H33A(0.8) C34A(0.8) H34A(0.8) C35A(0.8)
 H35A(0.8) H35B(0.8) H35C(0.8) N2B(0.4) C3B(0.4) C4B(0.4) H4B(0.4) C5B(0.4)
 H5B(0.4) C6B(0.4) H6B(0.4) C7B(0.4) N8B(0.4) N9B(0.4) C10B(0.4) H10B(0.4)
 C11B(0.4) H11B(0.4) C12B(0.4) H12B(0.4) N13B(0.4) N14B(0.4) C15B(0.4)
 H15B(0.4) C16B(0.4) C17B(0.4) H17B(0.4) C18B(0.4) H18D(0.4) H18E(0.4)
 H18F(0.4) N19B(0.2) C20B(0.2) C21B(0.2) H21B(0.2) C22B(0.2) H22B(0.2)
 C23B(0.2) H23B(0.2) C24B(0.2) N25B(0.2) N26B(0.2) C27B(0.2) H27B(0.2)
 C28B(0.2) H28B(0.2) C29B(0.2) H29B(0.2) N30B(0.2) N31B(0.2) C32B(0.2)
 H32B(0.2) C33B(0.2) C34B(0.2) H34B(0.2) C35B(0.2) H35D(0.2) H35E(0.2)
 H35F(0.2) Cl3A(0.5) O37A(0.5) O38A(0.5) O39A(0.5) O40A(0.5) Cl3B(0.5)
 O37B(0.5) O38B(0.5) O39B(0.5) O40B(0.5) Cl4A(0.5) O42A(0.5) O43A(0.5)
 O44A(0.5) O45A(0.5) Cl4B(0.5) O42B(0.5) O43B(0.5) O44B(0.5) O45B(0.5)
5.a Me refined with riding coordinates:
 C35B(H35D,H35E,H35F)
5.b Aromatic/amide H refined with riding coordinates:
 C4A(H4A), C5A(H5A), C6A(H6A), C10A(H10A), C12A(H12A), C15A(H15A), C16A(H16A),
 C17A(H17A), C21A(H21A), C22A(H22A), C23A(H23A), C27A(H27A), C29A(H29A),
 C32A(H32A), C33A(H33A), C34A(H34A), C4B(H4B), C5B(H5B), C6B(H6B), C10B(H10B),
 C11B(H11B), C12B(H12B), C15B(H15B), C17B(H17B), C21B(H21B), C22B(H22B),
 C23B(H23B), C27B(H27B), C28B(H28B), C29B(H29B), C32B(H32B), C34B(H34B)
5.c Idealised Me refined as rotating group:
 C18A(H18A,H18B,H18C), C35A(H35A,H35B,H35C), C18B(H18D,H18E,H18F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Fe1A Fe 0.7564(7) 0.4455(9) 0.7501(2) 0.0869(12) Uani 0.5 1 d . . P . .
Fe1B Fe 0.6969(6) 0.4479(12) 0.7437(3) 0.0710(17) Uiso 0.25 1 d . . P . .
Fe1C Fe 0.7312(16) 0.4061(10) 0.7491(5) 0.071(3) Uiso 0.25 1 d . . P . .
N2A N 0.7512(11) 0.4348(12) 0.6374(4) 0.072(3) Uani 0.6 1 d D . P A 1
C3A C 0.6342(17) 0.4887(13) 0.5981(7) 0.075(3) Uiso 0.6 1 d D . P A 1
C4A C 0.626(2) 0.4983(19) 0.5219(10) 0.103(4) Uiso 0.6 1 d . . P A 1
H4A H 0.543902 0.533341 0.494731 0.123 Uiso 0.6 1 calc R U P A 1
C5A C 0.750(3) 0.451(2) 0.4937(11) 0.102(4) Uiso 0.6 1 d . . P A 1
H5A H 0.756834 0.460286 0.444655 0.122 Uiso 0.6 1 calc R U P A 1
C6A C 0.872(2) 0.387(2) 0.5339(9) 0.111(6) Uiso 0.6 1 d . . P A 1
H6A H 0.951386 0.347266 0.511288 0.133 Uiso 0.6 1 calc R U P A 1
C7A C 0.8694(17) 0.3851(14) 0.6057(7) 0.081(3) Uiso 0.6 1 d D . P A 1
N8A N 0.527(2) 0.536(3) 0.6424(7) 0.120(7) Uani 0.6 1 d D . P A 1
N9A N 0.5425(15) 0.522(2) 0.7153(6) 0.102(5) Uani 0.6 1 d D . P A 1
C10A C 0.4219(19) 0.5833(18) 0.7401(7) 0.104(4) Uiso 0.6 1 d D . P A 1
H10A H 0.406790 0.591977 0.788484 0.125 Uiso 0.6 1 calc R U P A 1
C11A C 0.3212(19) 0.633(2) 0.6861(8) 0.110(5) Uiso 0.6 1 d D . P A 1
C12A C 0.393(2) 0.598(3) 0.6281(8) 0.126(7) Uiso 0.6 1 d D . P A 1
H12A H 0.353750 0.615417 0.581775 0.151 Uiso 0.6 1 calc R U P A 1
N13A N 0.9750(16) 0.335(2) 0.6488(8) 0.100(4) Uani 0.6 1 d D . P A 1
N14A N 0.955(3) 0.351(4) 0.7199(9) 0.125(17) Uani 0.6 1 d D . P A 1
C15A C 1.073(3) 0.303(3) 0.7589(10) 0.148(9) Uiso 0.6 1 d D . P A 1
H15A H 1.090143 0.302916 0.808344 0.177 Uiso 0.6 1 calc R U P A 1
C16A C 1.164(2) 0.254(3) 0.7077(11) 0.139(7) Uiso 0.6 1 d D . P A 1
H16A H 1.255100 0.210224 0.718763 0.167 Uiso 0.6 1 calc R U P A 1
C17A C 1.108(2) 0.275(2) 0.6405(10) 0.115(5) Uiso 0.6 1 d D . P A 1
H17A H 1.151570 0.253984 0.598077 0.138 Uiso 0.6 1 calc R U P A 1
C18A C 0.175(2) 0.701(2) 0.6925(11) 0.143(6) Uiso 0.6 1 d D . P A 1
H18A H 0.138726 0.739129 0.646988 0.215 Uiso 0.6 1 calc R U P A 1
H18B H 0.182525 0.778871 0.726954 0.215 Uiso 0.6 1 calc R U P A 1
H18C H 0.107223 0.627376 0.707877 0.215 Uiso 0.6 1 calc R U P A 1
N19A N 0.7343(10) 0.4076(10) 0.8588(4) 0.083(2) Uani 0.8 1 d D . P A 1
C20A C 0.7803(13) 0.5186(13) 0.9021(5) 0.081(2) Uiso 0.8 1 d D . P A 1
C21A C 0.7867(12) 0.5166(14) 0.9762(5) 0.097(3) Uiso 0.8 1 d D . P A 1
H21A H 0.823387 0.593835 1.004711 0.116 Uiso 0.8 1 calc R U P A 1
C22A C 0.7305(15) 0.3821(13) 1.0042(8) 0.117(4) Uiso 0.8 1 d D . P A 1
H22A H 0.730315 0.371667 1.053500 0.140 Uiso 0.8 1 calc R U P A 1
C23A C 0.6748(13) 0.2635(15) 0.9601(5) 0.105(3) Uiso 0.8 1 d D . P A 1
H23A H 0.637603 0.177530 0.978985 0.126 Uiso 0.8 1 calc R U P A 1
C24A C 0.6803(12) 0.2861(12) 0.8879(5) 0.090(3) Uiso 0.8 1 d D . P A 1
N25A N 0.8313(19) 0.6348(12) 0.8647(4) 0.098(3) Uani 0.8 1 d D . P A 1
N26A N 0.8285(14) 0.6397(11) 0.7914(5) 0.109(4) Uani 0.8 1 d D . P A 1
C27A C 0.8849(15) 0.7674(13) 0.7732(6) 0.108(4) Uiso 0.8 1 d D . P A 1
H27A H 0.897150 0.797905 0.726605 0.130 Uiso 0.8 1 calc R U P A 1
C28A C 0.9237(16) 0.8502(13) 0.8349(7) 0.104(4) Uiso 0.8 1 d D . P A 1
C29A C 0.8954(16) 0.7614(15) 0.8900(6) 0.109(4) Uiso 0.8 1 d D . P A 1
H29A H 0.916435 0.783384 0.938033 0.131 Uiso 0.8 1 calc R U P A 1
N30A N 0.6349(11) 0.1843(9) 0.8378(5) 0.095(2) Uani 0.8 1 d D . P A 1
N31A N 0.6427(19) 0.2150(12) 0.7675(6) 0.109(4) Uani 0.8 1 d D . P A 1
C32A C 0.5925(15) 0.1008(14) 0.7293(7) 0.127(4) Uiso 0.8 1 d D . P A 1
H32A H 0.589185 0.091520 0.679818 0.152 Uiso 0.8 1 calc R U P A 1
C33A C 0.5457(16) -0.0025(16) 0.7776(8) 0.130(4) Uiso 0.8 1 d D . P A 1
H33A H 0.502403 -0.092793 0.765848 0.156 Uiso 0.8 1 calc R U P A 1
C34A C 0.5733(18) 0.0500(16) 0.8439(9) 0.134(4) Uiso 0.8 1 d D . P A 1
H34A H 0.553683 0.002742 0.886299 0.161 Uiso 0.8 1 calc R U P A 1
C35A C 0.9900(16) 0.9966(17) 0.8295(8) 0.142(5) Uiso 0.8 1 d . . P A 1
H35A H 0.935349 1.052724 0.793348 0.214 Uiso 0.8 1 calc R U P A 1
H35B H 1.090209 0.986722 0.816990 0.214 Uiso 0.8 1 calc R U P A 1
H35C H 0.987897 1.046315 0.874625 0.214 Uiso 0.8 1 calc R U P A 1
N2B N 0.6972(18) 0.4617(18) 0.6284(8) 0.066(4) Uiso 0.4 1 d D . P A 2
C3B C 0.574(3) 0.513(2) 0.5923(10) 0.082(5) Uiso 0.4 1 d D . P A 2
C4B C 0.562(3) 0.526(3) 0.5235(13) 0.103(7) Uiso 0.4 1 d . . P A 2
H4B H 0.479629 0.569170 0.500140 0.124 Uiso 0.4 1 calc R U P A 2
C5B C 0.679(3) 0.472(2) 0.4854(13) 0.093(6) Uiso 0.4 1 d . . P A 2
H5B H 0.669210 0.474986 0.435761 0.111 Uiso 0.4 1 calc R U P A 2
C6B C 0.813(3) 0.412(3) 0.5183(12) 0.082(5) Uiso 0.4 1 d . . P A 2
H6B H 0.891025 0.376603 0.493133 0.098 Uiso 0.4 1 calc R U P A 2
C7B C 0.812(2) 0.412(2) 0.5931(9) 0.074(4) Uiso 0.4 1 d D . P A 2
N8B N 0.490(2) 0.550(3) 0.6354(9) 0.078(6) Uiso 0.4 1 d D . P A 2
N9B N 0.497(2) 0.537(3) 0.7083(10) 0.089(7) Uiso 0.4 1 d D . P A 2
C10B C 0.365(3) 0.578(3) 0.7289(11) 0.130(10) Uiso 0.4 1 d D . P A 2
H10B H 0.338810 0.573670 0.776015 0.156 Uiso 0.4 1 calc R U P A 2
C11B C 0.271(3) 0.627(3) 0.6727(12) 0.124(10) Uiso 0.4 1 d D . P A 2
H11B H 0.174417 0.661232 0.673048 0.148 Uiso 0.4 1 calc R U P A 2
C12B C 0.357(3) 0.613(4) 0.6181(10) 0.113(9) Uiso 0.4 1 d D . P A 2
H12B H 0.327553 0.643296 0.571969 0.135 Uiso 0.4 1 calc R U P A 2
N13B N 0.934(3) 0.361(4) 0.6407(14) 0.097(8) Uiso 0.4 1 d D . P A 2
N14B N 0.945(4) 0.361(7) 0.7139(14) 0.12(2) Uiso 0.4 1 d D . P A 2
C15B C 1.069(3) 0.294(4) 0.7384(12) 0.113(9) Uiso 0.4 1 d D . P A 2
H15B H 1.099233 0.270889 0.785400 0.135 Uiso 0.4 1 calc R U P A 2
C16B C 1.140(2) 0.268(3) 0.6769(12) 0.097(5) Uiso 0.4 1 d D . P A 2
C17B C 1.056(3) 0.294(2) 0.6174(11) 0.095(6) Uiso 0.4 1 d D . P A 2
H17B H 1.076595 0.272973 0.570582 0.113 Uiso 0.4 1 calc R U P A 2
C18B C 1.284(3) 0.196(4) 0.690(2) 0.168(12) Uiso 0.4 1 d D . P A 2
H18D H 1.275914 0.119623 0.725287 0.252 Uiso 0.4 1 calc R U P A 2
H18E H 1.354544 0.267918 0.708206 0.252 Uiso 0.4 1 calc R U P A 2
H18F H 1.314594 0.154774 0.646808 0.252 Uiso 0.4 1 calc R U P A 2
N19B N 0.747(4) 0.456(3) 0.8740(19) 0.068(9) Uiso 0.2 1 d D . P A 2
C20B C 0.820(4) 0.556(3) 0.9151(15) 0.069(9) Uiso 0.2 1 d D . P A 2
C21B C 0.829(8) 0.584(6) 0.9878(17) 0.17(3) Uiso 0.2 1 d D . P A 2
H21B H 0.867791 0.664262 1.013446 0.202 Uiso 0.2 1 calc R U P A 2
C22B C 0.760(4) 0.453(4) 1.0118(19) 0.088(9) Uiso 0.2 1 d D . P A 2
H22B H 0.752328 0.451262 1.061039 0.105 Uiso 0.2 1 calc R U P A 2
C23B C 0.700(4) 0.323(3) 0.9770(12) 0.066(7) Uiso 0.2 1 d D . P A 2
H23B H 0.665326 0.242432 1.001369 0.080 Uiso 0.2 1 calc R U P A 2
C24B C 0.699(3) 0.332(3) 0.9034(12) 0.061(7) Uiso 0.2 1 d D . P A 2
N25B N 0.845(8) 0.670(4) 0.8709(18) 0.083(8) Uiso 0.2 1 d D U P A 2
N26B N 0.793(6) 0.660(4) 0.8008(19) 0.087(8) Uiso 0.2 1 d D U P A 2
C27B C 0.834(5) 0.780(4) 0.7672(13) 0.086(8) Uiso 0.2 1 d D U P A 2
H27B H 0.811531 0.801176 0.719187 0.104 Uiso 0.2 1 calc R U P A 2
C28B C 0.917(5) 0.870(3) 0.8153(18) 0.087(8) Uiso 0.2 1 d D U P A 2
H28B H 0.968887 0.954672 0.805011 0.104 Uiso 0.2 1 calc R U P A 2
C29B C 0.907(5) 0.806(4) 0.8798(15) 0.085(8) Uiso 0.2 1 d D U P A 2
H29B H 0.936628 0.848099 0.923523 0.102 Uiso 0.2 1 calc R U P A 2
N30B N 0.642(10) 0.224(6) 0.859(3) 0.19(4) Uiso 0.2 1 d D . P A 2
N31B N 0.657(8) 0.230(4) 0.787(3) 0.105(19) Uiso 0.2 1 d D . P A 2
C32B C 0.625(6) 0.099(5) 0.7587(19) 0.129(18) Uiso 0.2 1 d D . P A 2
H32B H 0.641548 0.068444 0.712591 0.155 Uiso 0.2 1 calc R U P A 2
C33B C 0.562(4) 0.017(3) 0.812(2) 0.076(8) Uiso 0.2 1 d D . P A 2
C34B C 0.583(7) 0.091(5) 0.8735(18) 0.134(19) Uiso 0.2 1 d D . P A 2
H34B H 0.560540 0.056607 0.918360 0.161 Uiso 0.2 1 calc R U P A 2
C35B C 0.491(6) -0.125(4) 0.792(3) 0.128(15) Uiso 0.2 1 d D . P A 2
H35D H 0.496706 -0.142235 0.742069 0.192 Uiso 0.2 1 calc R U P A 2
H35E H 0.539886 -0.202599 0.818953 0.192 Uiso 0.2 1 calc R U P A 2
H35F H 0.389097 -0.121429 0.803290 0.192 Uiso 0.2 1 calc R U P A 2
Cl3A Cl 0.2325(18) 0.3982(18) 0.4342(7) 0.121(3) Uani 0.5 1 d D U P B 1
O37A O 0.284(2) 0.351(2) 0.5052(9) 0.181(8) Uiso 0.5 1 d D . P B 1
O38A O 0.201(3) 0.547(2) 0.4429(13) 0.203(9) Uiso 0.5 1 d D . P B 1
O39A O 0.1166(17) 0.3102(18) 0.4130(9) 0.154(5) Uiso 0.5 1 d D . P B 1
O40A O 0.3608(16) 0.3714(17) 0.3953(8) 0.126(5) Uiso 0.5 1 d D . P B 1
Cl3B Cl 0.2202(17) 0.4288(16) 0.4183(7) 0.112(2) Uani 0.5 1 d D U P C 2
O37B O 0.220(2) 0.376(2) 0.4905(9) 0.165(7) Uiso 0.5 1 d D . P C 2
O38B O 0.2943(19) 0.5720(17) 0.4299(9) 0.151(5) Uiso 0.5 1 d D . P C 2
O39B O 0.0851(15) 0.454(2) 0.3864(9) 0.166(6) Uiso 0.5 1 d D . P C 2
O40B O 0.3122(18) 0.3365(17) 0.3789(8) 0.127(5) Uiso 0.5 1 d D . P C 2
Cl4A Cl 0.2796(19) 0.4058(18) 0.9297(6) 0.127(5) Uani 0.5 1 d D . P D 1
O42A O 0.345(3) 0.373(3) 1.0012(9) 0.165(9) Uiso 0.5 1 d D . P D 1
O43A O 0.3037(19) 0.2793(17) 0.8901(9) 0.137(5) Uiso 0.5 1 d D . P D 1
O44A O 0.356(2) 0.533(2) 0.9091(10) 0.179(7) Uiso 0.5 1 d D . P D 1
O45A O 0.132(2) 0.436(3) 0.9393(11) 0.190(8) Uiso 0.5 1 d D . P D 1
Cl4B Cl 0.2475(18) 0.4150(15) 0.9252(8) 0.120(4) Uani 0.5 1 d D . P E 2
O42B O 0.318(2) 0.413(2) 0.9934(8) 0.137(6) Uiso 0.5 1 d D . P E 2
O43B O 0.3404(17) 0.3378(18) 0.8752(8) 0.131(5) Uiso 0.5 1 d D . P E 2
O44B O 0.219(2) 0.5554(16) 0.8993(9) 0.153(5) Uiso 0.5 1 d D . P E 2
O45B O 0.1158(15) 0.3309(17) 0.9263(8) 0.136(4) Uiso 0.5 1 d D . P E 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
Fe1A N2A 2.113(9) . ?
Fe1A N9A 2.127(15) . ?
Fe1A N14A 2.107(17) . ?
Fe1A N19A 2.088(9) . ?
Fe1A N26A 2.018(11) . ?
Fe1A N31A 2.367(11) . ?
Fe1B N19A 2.192(10) . ?
Fe1B N26A 2.264(13) . ?
Fe1B N31A 2.224(14) . ?
Fe1B N2B 2.165(16) . ?
Fe1B N9B 2.058(18) . ?
Fe1C N2A 2.131(12) . ?
Fe1C N9A 2.08(2) . ?
Fe1C N14A 2.20(2) . ?
Fe1C N19B 2.38(4) . ?
Fe1C N26B 2.55(3) . ?
Fe1C N31B 1.90(3) . ?
N2A C3A 1.345(13) . ?
N2A C7A 1.341(13) . ?
C3A C4A 1.43(2) . ?
C3A N8A 1.387(19) . ?
C4A H4A 0.9300 . ?
C4A C5A 1.35(3) . ?
C5A H5A 0.9300 . ?
C5A C6A 1.42(3) . ?
C6A H6A 0.9300 . ?
C6A C7A 1.35(2) . ?
C7A N13A 1.30(2) . ?
N8A N9A 1.371(11) . ?
N8A C12A 1.357(15) . ?
N9A C10A 1.341(14) . ?
C10A H10A 0.9300 . ?
C10A C11A 1.395(16) . ?
C11A C12A 1.341(15) . ?
C11A C18A 1.48(2) . ?
C12A H12A 0.9300 . ?
N13A N14A 1.366(11) . ?
N13A C17A 1.345(14) . ?
N14A C15A 1.333(14) . ?
C15A H15A 0.9300 . ?
C15A C16A 1.382(16) . ?
C16A H16A 0.9300 . ?
C16A C17A 1.341(16) . ?
C17A H17A 0.9300 . ?
C18A H18A 0.9600 . ?
C18A H18B 0.9600 . ?
C18A H18C 0.9600 . ?
N19A C20A 1.344(12) . ?
N19A C24A 1.339(11) . ?
C20A C21A 1.388(11) . ?
C20A N25A 1.364(12) . ?
C21A H21A 0.9300 . ?
C21A C22A 1.436(12) . ?
C22A H22A 0.9300 . ?
C22A C23A 1.429(13) . ?
C23A H23A 0.9300 . ?
C23A C24A 1.373(11) . ?
C24A N30A 1.362(14) . ?
N25A N26A 1.374(9) . ?
N25A C29A 1.360(12) . ?
N26A C27A 1.322(11) . ?
C27A H27A 0.9300 . ?
C27A C28A 1.404(12) . ?
C28A C29A 1.349(14) . ?
C28A C35A 1.466(18) . ?
C29A H29A 0.9300 . ?
N30A N31A 1.354(11) . ?
N30A C34A 1.350(13) . ?
N31A C32A 1.324(12) . ?
C32A H32A 0.9300 . ?
C32A C33A 1.389(13) . ?
C33A H33A 0.9300 . ?
C33A C34A 1.340(15) . ?
C34A H34A 0.9300 . ?
C35A H35A 0.9600 . ?
C35A H35B 0.9600 . ?
C35A H35C 0.9600 . ?
N2B C3B 1.353(14) . ?
N2B C7B 1.352(14) . ?
C3B C4B 1.29(3) . ?
C3B N8B 1.20(3) . ?
C4B H4B 0.9300 . ?
C4B C5B 1.41(4) . ?
C5B H5B 0.9300 . ?
C5B C6B 1.44(4) . ?
C6B H6B 0.9300 . ?
C6B C7B 1.40(3) . ?
C7B N13B 1.45(3) . ?
N8B N9B 1.370(12) . ?
N8B C12B 1.359(15) . ?
N9B C10B 1.340(15) . ?
C10B H10B 0.9300 . ?
C10B C11B 1.387(17) . ?
C11B H11B 0.9300 . ?
C11B C12B 1.333(16) . ?
C12B H12B 0.9300 . ?
N13B N14B 1.369(12) . ?
N13B C17B 1.358(15) . ?
N14B C15B 1.334(15) . ?
C15B H15B 0.9300 . ?
C15B C16B 1.380(17) . ?
C16B C17B 1.329(16) . ?
C16B C18B 1.47(2) . ?
C17B H17B 0.9300 . ?
C18B H18D 0.9600 . ?
C18B H18E 0.9600 . ?
C18B H18F 0.9600 . ?
N19B C20B 1.338(15) . ?
N19B C24B 1.341(14) . ?
C20B C21B 1.383(14) . ?
C20B N25B 1.355(15) . ?
C21B H21B 0.9300 . ?
C21B C22B 1.433(15) . ?
C22B H22B 0.9300 . ?
C22B C23B 1.435(15) . ?
C23B H23B 0.9300 . ?
C23B C24B 1.381(14) . ?
C24B N30B 1.370(16) . ?
N25B N26B 1.370(13) . ?
N25B C29B 1.359(15) . ?
N26B C27B 1.324(13) . ?
C27B H27B 0.9300 . ?
C27B C28B 1.399(15) . ?
C28B H28B 0.9300 . ?
C28B C29B 1.351(17) . ?
C29B H29B 0.9300 . ?
N30B N31B 1.365(13) . ?
N30B C34B 1.356(15) . ?
N31B C32B 1.321(14) . ?
C32B H32B 0.9300 . ?
C32B C33B 1.395(15) . ?
C33B C34B 1.341(17) . ?
C33B C35B 1.48(2) . ?
C34B H34B 0.9300 . ?
C35B H35D 0.9600 . ?
C35B H35E 0.9600 . ?
C35B H35F 0.9600 . ?
Cl3A O37A 1.447(18) . ?
Cl3A O38A 1.397(19) . ?
Cl3A O39A 1.361(18) . ?
Cl3A O40A 1.438(17) . ?
Cl3B O37B 1.436(16) . ?
Cl3B O38B 1.474(18) . ?
Cl3B O39B 1.350(18) . ?
Cl3B O40B 1.425(17) . ?
Cl4A O42A 1.459(18) . ?
Cl4A O43A 1.393(16) . ?
Cl4A O44A 1.413(18) . ?
Cl4A O45A 1.389(18) . ?
Cl4B O42B 1.392(17) . ?
Cl4B O43B 1.479(16) . ?
Cl4B O44B 1.384(18) . ?
Cl4B O45B 1.422(17) . ?

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
N2A Fe1A N9A 75.4(5) . . ?
N2A Fe1A N31A 96.6(5) . . ?
N9A Fe1A N31A 86.1(7) . . ?
N14A Fe1A N2A 71.1(6) . . ?
N14A Fe1A N9A 146.3(7) . . ?
N14A Fe1A N31A 93.8(12) . . ?
N19A Fe1A N2A 166.1(5) . . ?
N19A Fe1A N9A 102.0(5) . . ?
N19A Fe1A N14A 109.5(7) . . ?
N19A Fe1A N31A 69.4(4) . . ?
N26A Fe1A N2A 114.2(5) . . ?
N26A Fe1A N9A 95.8(7) . . ?
N26A Fe1A N14A 101.3(11) . . ?
N26A Fe1A N19A 79.6(4) . . ?
N26A Fe1A N31A 148.7(5) . . ?
N19A Fe1B N26A 72.3(4) . . ?
N19A Fe1B N31A 70.5(5) . . ?
N31A Fe1B N26A 140.5(6) . . ?
N9B Fe1B N2B 73.4(7) . . ?
N2A Fe1C N14A 69.1(7) . . ?
N9A Fe1C N2A 76.1(6) . . ?
N9A Fe1C N14A 143.0(9) . . ?
N19B Fe1C N26B 57.0(10) . . ?
N31B Fe1C N19B 78.1(16) . . ?
N31B Fe1C N26B 134.2(18) . . ?
Fe1A N2A Fe1C 11.5(2) . . ?
C3A N2A Fe1A 119.7(8) . . ?
C3A N2A Fe1C 117.9(9) . . ?
C7A N2A Fe1A 119.5(8) . . ?
C7A N2A Fe1C 121.1(9) . . ?
C7A N2A C3A 120.6(11) . . ?
N2A C3A C4A 123.9(14) . . ?
N2A C3A N8A 110.2(14) . . ?
N8A C3A C4A 125.9(17) . . ?
C3A C4A H4A 123.9 . . ?
C5A C4A C3A 112.3(17) . . ?
C5A C4A H4A 123.9 . . ?
C4A C5A H5A 117.7 . . ?
C4A C5A C6A 124.7(18) . . ?
C6A C5A H5A 117.7 . . ?
C5A C6A H6A 121.1 . . ?
C7A C6A C5A 117.9(16) . . ?
C7A C6A H6A 121.1 . . ?
N2A C7A C6A 120.5(15) . . ?
N13A C7A N2A 115.2(11) . . ?
N13A C7A C6A 124.3(14) . . ?
N9A N8A C3A 122.6(14) . . ?
C12A N8A C3A 131.9(14) . . ?
C12A N8A N9A 105.5(7) . . ?
Fe1C N9A Fe1A 11.5(3) . . ?
N8A N9A Fe1A 111.5(8) . . ?
N8A N9A Fe1C 112.3(8) . . ?
C10A N9A Fe1A 141.5(10) . . ?
C10A N9A Fe1C 141.6(10) . . ?
C10A N9A N8A 106.0(7) . . ?
N9A C10A H10A 123.3 . . ?
N9A C10A C11A 113.4(11) . . ?
C11A C10A H10A 123.3 . . ?
C10A C11A C18A 128.8(14) . . ?
C12A C11A C10A 100.4(15) . . ?
C12A C11A C18A 130.8(17) . . ?
N8A C12A H12A 122.7 . . ?
C11A C12A N8A 114.7(13) . . ?
C11A C12A H12A 122.7 . . ?
C7A N13A N14A 115.3(12) . . ?
C7A N13A C17A 134.8(13) . . ?
C17A N13A N14A 109.7(9) . . ?
Fe1A N14A Fe1C 11.1(3) . . ?
N13A N14A Fe1A 118.6(11) . . ?
N13A N14A Fe1C 117.0(12) . . ?
C15A N14A Fe1A 131.3(12) . . ?
C15A N14A Fe1C 131.6(14) . . ?
C15A N14A N13A 110.0(9) . . ?
N14A C15A H15A 128.5 . . ?
N14A C15A C16A 102.9(13) . . ?
C16A C15A H15A 128.5 . . ?
C15A C16A H16A 123.2 . . ?
C17A C16A C15A 113.5(15) . . ?
C17A C16A H16A 123.2 . . ?
N13A C17A H17A 128.2 . . ?
C16A C17A N13A 103.7(12) . . ?
C16A C17A H17A 128.2 . . ?
C11A C18A H18A 109.5 . . ?
C11A C18A H18B 109.5 . . ?
C11A C18A H18C 109.5 . . ?
H18A C18A H18B 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
Fe1A N19A Fe1B 14.4(2) . . ?
C20A N19A Fe1A 114.8(6) . . ?
C20A N19A Fe1B 119.4(6) . . ?
C24A N19A Fe1A 126.6(8) . . ?
C24A N19A Fe1B 120.1(8) . . ?
C24A N19A C20A 118.6(9) . . ?
N19A C20A C21A 125.9(10) . . ?
N19A C20A N25A 111.9(8) . . ?
N25A C20A C21A 122.1(12) . . ?
C20A C21A H21A 123.7 . . ?
C20A C21A C22A 112.6(10) . . ?
C22A C21A H21A 123.7 . . ?
C21A C22A H22A 118.3 . . ?
C23A C22A C21A 123.5(12) . . ?
C23A C22A H22A 118.3 . . ?
C22A C23A H23A 122.5 . . ?
C24A C23A C22A 115.0(11) . . ?
C24A C23A H23A 122.5 . . ?
N19A C24A C23A 124.3(11) . . ?
N19A C24A N30A 112.4(8) . . ?
N30A C24A C23A 123.3(10) . . ?
C20A N25A N26A 123.7(9) . . ?
C29A N25A C20A 128.8(9) . . ?
C29A N25A N26A 107.5(6) . . ?
Fe1A N26A Fe1B 13.1(3) . . ?
N25A N26A Fe1A 109.8(6) . . ?
N25A N26A Fe1B 110.1(6) . . ?
C27A N26A Fe1A 142.2(7) . . ?
C27A N26A Fe1B 141.1(7) . . ?
C27A N26A N25A 107.7(6) . . ?
N26A C27A H27A 125.1 . . ?
N26A C27A C28A 109.8(8) . . ?
C28A C27A H27A 125.1 . . ?
C27A C28A C35A 120.7(12) . . ?
C29A C28A C27A 105.1(9) . . ?
C29A C28A C35A 134.0(12) . . ?
N25A C29A H29A 125.1 . . ?
C28A C29A N25A 109.7(8) . . ?
C28A C29A H29A 125.1 . . ?
N31A N30A C24A 119.9(8) . . ?
C34A N30A C24A 131.6(10) . . ?
C34A N30A N31A 108.5(8) . . ?
Fe1B N31A Fe1A 13.2(2) . . ?
N30A N31A Fe1A 111.6(7) . . ?
N30A N31A Fe1B 114.7(7) . . ?
C32A N31A Fe1A 139.2(8) . . ?
C32A N31A Fe1B 135.2(9) . . ?
C32A N31A N30A 109.1(7) . . ?
N31A C32A H32A 126.7 . . ?
N31A C32A C33A 106.6(11) . . ?
C33A C32A H32A 126.7 . . ?
C32A C33A H33A 125.7 . . ?
C34A C33A C32A 108.5(13) . . ?
C34A C33A H33A 125.7 . . ?
N30A C34A H34A 126.4 . . ?
C33A C34A N30A 107.2(12) . . ?
C33A C34A H34A 126.4 . . ?
C28A C35A H35A 109.5 . . ?
C28A C35A H35B 109.5 . . ?
C28A C35A H35C 109.5 . . ?
H35A C35A H35B 109.5 . . ?
H35A C35A H35C 109.5 . . ?
H35B C35A H35C 109.5 . . ?
C3B N2B Fe1B 117.6(12) . . ?
C7B N2B Fe1B 121.5(13) . . ?
C7B N2B C3B 120.8(18) . . ?
C4B C3B N2B 123(2) . . ?
N8B C3B N2B 107.8(17) . . ?
N8B C3B C4B 129(3) . . ?
C3B C4B H4B 121.4 . . ?
C3B C4B C5B 117(3) . . ?
C5B C4B H4B 121.4 . . ?
C4B C5B H5B 117.8 . . ?
C4B C5B C6B 124(2) . . ?
C6B C5B H5B 117.8 . . ?
C5B C6B H6B 124.3 . . ?
C7B C6B C5B 111.5(18) . . ?
C7B C6B H6B 124.3 . . ?
N2B C7B C6B 123.2(19) . . ?
N2B C7B N13B 112.9(17) . . ?
C6B C7B N13B 124(2) . . ?
C3B N8B N9B 131.1(18) . . ?
C3B N8B C12B 123.9(18) . . ?
C12B N8B N9B 105.0(8) . . ?
N8B N9B Fe1B 109.9(11) . . ?
C10B N9B Fe1B 143.7(14) . . ?
C10B N9B N8B 106.1(9) . . ?
N9B C10B H10B 123.5 . . ?
N9B C10B C11B 113.1(13) . . ?
C11B C10B H10B 123.5 . . ?
C10B C11B H11B 129.6 . . ?
C12B C11B C10B 100.9(17) . . ?
C12B C11B H11B 129.6 . . ?
N8B C12B H12B 122.7 . . ?
C11B C12B N8B 114.5(14) . . ?
C11B C12B H12B 122.7 . . ?
N14B N13B C7B 128(2) . . ?
C17B N13B C7B 123(2) . . ?
C17B N13B N14B 108.5(9) . . ?
C15B N14B N13B 110.4(10) . . ?
N14B C15B H15B 128.6 . . ?
N14B C15B C16B 102.8(13) . . ?
C16B C15B H15B 128.6 . . ?
C15B C16B C18B 113(3) . . ?
C17B C16B C15B 113.3(16) . . ?
C17B C16B C18B 133(2) . . ?
N13B C17B H17B 127.9 . . ?
C16B C17B N13B 104.2(12) . . ?
C16B C17B H17B 127.9 . . ?
C16B C18B H18D 109.5 . . ?
C16B C18B H18E 109.5 . . ?
C16B C18B H18F 109.5 . . ?
H18D C18B H18E 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C20B N19B Fe1C 134(2) . . ?
C20B N19B C24B 120(3) . . ?
C24B N19B Fe1C 104(2) . . ?
N19B C20B C21B 133(4) . . ?
N19B C20B N25B 105(3) . . ?
N25B C20B C21B 117(4) . . ?
C20B C21B H21B 130.4 . . ?
C20B C21B C22B 99(3) . . ?
C22B C21B H21B 130.4 . . ?
C21B C22B H22B 112.8 . . ?
C21B C22B C23B 134(3) . . ?
C23B C22B H22B 112.8 . . ?
C22B C23B H23B 123.7 . . ?
C24B C23B C22B 113(3) . . ?
C24B C23B H23B 123.7 . . ?
N19B C24B C23B 119(3) . . ?
N19B C24B N30B 118(3) . . ?
N30B C24B C23B 123(3) . . ?
C20B N25B N26B 118(3) . . ?
C20B N25B C29B 135(3) . . ?
C29B N25B N26B 106.9(9) . . ?
N25B N26B Fe1C 119(3) . . ?
C27B N26B Fe1C 129(2) . . ?
C27B N26B N25B 108.2(8) . . ?
N26B C27B H27B 125.4 . . ?
N26B C27B C28B 109.2(11) . . ?
C28B C27B H27B 125.4 . . ?
C27B C28B H28B 127.5 . . ?
C29B C28B C27B 105.0(12) . . ?
C29B C28B H28B 127.5 . . ?
N25B C29B H29B 125.3 . . ?
C28B C29B N25B 109.4(11) . . ?
C28B C29B H29B 125.3 . . ?
N31B N30B C24B 121(4) . . ?
C34B N30B C24B 131(4) . . ?
C34B N30B N31B 107.4(10) . . ?
N30B N31B Fe1C 118(3) . . ?
C32B N31B Fe1C 133(3) . . ?
C32B N31B N30B 109.3(10) . . ?
N31B C32B H32B 126.8 . . ?
N31B C32B C33B 106.3(14) . . ?
C33B C32B H32B 126.8 . . ?
C32B C33B C35B 119(4) . . ?
C34B C33B C32B 107.9(17) . . ?
C34B C33B C35B 133(4) . . ?
N30B C34B H34B 126.1 . . ?
C33B C34B N30B 107.8(14) . . ?
C33B C34B H34B 126.1 . . ?
C33B C35B H35D 109.5 . . ?
C33B C35B H35E 109.5 . . ?
C33B C35B H35F 109.5 . . ?
H35D C35B H35E 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
O38A Cl3A O37A 103.8(14) . . ?
O38A Cl3A O40A 113.7(15) . . ?
O39A Cl3A O37A 106.9(13) . . ?
O39A Cl3A O38A 116.3(16) . . ?
O39A Cl3A O40A 113.0(14) . . ?
O40A Cl3A O37A 101.0(13) . . ?
O37B Cl3B O38B 100.7(13) . . ?
O39B Cl3B O37B 114.5(14) . . ?
O39B Cl3B O38B 107.9(13) . . ?
O39B Cl3B O40B 114.8(14) . . ?
O40B Cl3B O37B 109.3(13) . . ?
O40B Cl3B O38B 108.5(14) . . ?
O43A Cl4A O42A 104.7(14) . . ?
O43A Cl4A O44A 115.6(12) . . ?
O44A Cl4A O42A 103.9(14) . . ?
O45A Cl4A O42A 104.8(13) . . ?
O45A Cl4A O43A 114.7(16) . . ?
O45A Cl4A O44A 111.6(16) . . ?
O42B Cl4B O43B 109.2(14) . . ?
O42B Cl4B O45B 108.6(12) . . ?
O44B Cl4B O42B 113.4(14) . . ?
O44B Cl4B O43B 108.4(13) . . ?
O44B Cl4B O45B 111.2(14) . . ?
O45B Cl4B O43B 105.8(12) . . ?

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
Fe1A N2A C3A C4A 174.3(10) . . . . ?
Fe1A N2A C3A N8A -4.2(16) . . . . ?
Fe1A N2A C7A C6A -175.5(11) . . . . ?
Fe1A N2A C7A N13A 5.8(15) . . . . ?
Fe1A N9A C10A C11A 169.1(18) . . . . ?
Fe1A N14A C15A C16A 180(3) . . . . ?
Fe1A N19A C20A C21A -175.3(9) . . . . ?
Fe1A N19A C20A N25A 0.5(13) . . . . ?
Fe1A N19A C24A C23A 176.6(9) . . . . ?
Fe1A N19A C24A N30A -1.5(14) . . . . ?
Fe1A N26A C27A C28A -173.9(13) . . . . ?
Fe1A N31A C32A C33A 176.7(15) . . . . ?
Fe1B N19A C20A C21A 169.3(9) . . . . ?
Fe1B N19A C20A N25A -14.8(13) . . . . ?
Fe1B N19A C24A C23A -167.9(9) . . . . ?
Fe1B N19A C24A N30A 14.0(12) . . . . ?
Fe1B N26A C27A C28A 164.9(12) . . . . ?
Fe1B N31A C32A C33A -164.7(14) . . . . ?
Fe1B N2B C3B C4B 179.8(18) . . . . ?
Fe1B N2B C3B N8B 4(2) . . . . ?
Fe1B N2B C7B C6B 176.3(14) . . . . ?
Fe1B N2B C7B N13B -4(2) . . . . ?
Fe1B N9B C10B C11B -177(3) . . . . ?
Fe1C N2A C3A C4A -172.7(10) . . . . ?
Fe1C N2A C3A N8A 8.8(16) . . . . ?
Fe1C N2A C7A C6A 171.3(11) . . . . ?
Fe1C N2A C7A N13A -7.4(15) . . . . ?
Fe1C N9A C10A C11A -172.3(18) . . . . ?
Fe1C N14A C15A C16A 165(3) . . . . ?
Fe1C N19B C20B C21B -180(5) . . . . ?
Fe1C N19B C20B N25B 24(6) . . . . ?
Fe1C N19B C24B C23B 177(2) . . . . ?
Fe1C N19B C24B N30B -7(6) . . . . ?
Fe1C N26B C27B C28B -154(4) . . . . ?
Fe1C N31B C32B C33B -175(6) . . . . ?
N2A C3A C4A C5A -1.6(19) . . . . ?
N2A C3A N8A N9A -2(3) . . . . ?
N2A C3A N8A C12A 179(2) . . . . ?
N2A C7A N13A N14A -5(3) . . . . ?
N2A C7A N13A C17A 179(2) . . . . ?
C3A N2A C7A C6A -0.8(18) . . . . ?
C3A N2A C7A N13A -179.5(13) . . . . ?
C3A C4A C5A C6A 5(2) . . . . ?
C3A N8A N9A Fe1A 7(3) . . . . ?
C3A N8A N9A Fe1C -5(3) . . . . ?
C3A N8A N9A C10A 177.8(19) . . . . ?
C3A N8A C12A C11A -178(2) . . . . ?
C4A C3A N8A N9A 179.4(18) . . . . ?
C4A C3A N8A C12A 1(3) . . . . ?
C4A C5A C6A C7A -6(2) . . . . ?
C5A C6A C7A N2A 4(2) . . . . ?
C5A C6A C7A N13A -177.7(15) . . . . ?
C6A C7A N13A N14A 176(2) . . . . ?
C6A C7A N13A C17A 1(3) . . . . ?
C7A N2A C3A C4A -0.4(18) . . . . ?
C7A N2A C3A N8A -178.9(14) . . . . ?
C7A N13A N14A Fe1A 2(3) . . . . ?
C7A N13A N14A Fe1C 15(3) . . . . ?
C7A N13A N14A C15A -177(2) . . . . ?
C7A N13A C17A C16A 177(2) . . . . ?
N8A C3A C4A C5A 176.6(17) . . . . ?
N8A N9A C10A C11A 3(2) . . . . ?
N9A N8A C12A C11A 3(3) . . . . ?
N9A C10A C11A C12A -1(2) . . . . ?
N9A C10A C11A C18A 177(2) . . . . ?
C10A C11A C12A N8A -1(3) . . . . ?
C12A N8A N9A Fe1A -174.2(16) . . . . ?
C12A N8A N9A Fe1C 173.4(16) . . . . ?
C12A N8A N9A C10A -3(2) . . . . ?
N13A N14A C15A C16A -1(4) . . . . ?
N14A N13A C17A C16A 1(3) . . . . ?
N14A C15A C16A C17A 2(3) . . . . ?
C15A C16A C17A N13A -2(3) . . . . ?
C17A N13A N14A Fe1A 179.0(19) . . . . ?
C17A N13A N14A Fe1C -168.6(18) . . . . ?
C17A N13A N14A C15A 0(4) . . . . ?
C18A C11A C12A N8A -180(2) . . . . ?
N19A C20A C21A C22A -3.0(16) . . . . ?
N19A C20A N25A N26A 3(2) . . . . ?
N19A C20A N25A C29A -175.2(14) . . . . ?
N19A C24A N30A N31A -2.3(15) . . . . ?
N19A C24A N30A C34A -179.1(14) . . . . ?
C20A N19A C24A C23A -3.2(16) . . . . ?
C20A N19A C24A N30A 178.6(9) . . . . ?
C20A C21A C22A C23A 0.2(17) . . . . ?
C20A N25A N26A Fe1A -5.1(19) . . . . ?
C20A N25A N26A Fe1B 8.9(19) . . . . ?
C20A N25A N26A C27A 179.5(15) . . . . ?
C20A N25A C29A C28A -177.3(16) . . . . ?
C21A C20A N25A N26A 179.2(13) . . . . ?
C21A C20A N25A C29A 1(2) . . . . ?
C21A C22A C23A C24A 0.8(17) . . . . ?
C22A C23A C24A N19A 0.7(16) . . . . ?
C22A C23A C24A N30A 178.7(11) . . . . ?
C23A C24A N30A N31A 179.5(12) . . . . ?
C23A C24A N30A C34A 3(2) . . . . ?
C24A N19A C20A C21A 4.6(15) . . . . ?
C24A N19A C20A N25A -179.6(12) . . . . ?
C24A N30A N31A Fe1A 4.3(15) . . . . ?
C24A N30A N31A Fe1B -9.6(15) . . . . ?
C24A N30A N31A C32A -179.8(12) . . . . ?
C24A N30A C34A C33A 178.1(11) . . . . ?
N25A C20A C21A C22A -178.5(13) . . . . ?
N25A N26A C27A C28A -1.1(16) . . . . ?
N26A N25A C29A C28A 4.2(17) . . . . ?
N26A C27A C28A C29A 3.6(16) . . . . ?
N26A C27A C28A C35A 179.6(13) . . . . ?
C27A C28A C29A N25A -4.7(16) . . . . ?
C29A N25A N26A Fe1A 173.5(10) . . . . ?
C29A N25A N26A Fe1B -172.5(10) . . . . ?
C29A N25A N26A C27A -1.8(16) . . . . ?
N30A N31A C32A C33A 2.6(18) . . . . ?
N31A N30A C34A C33A 1.0(16) . . . . ?
N31A C32A C33A C34A -2.0(18) . . . . ?
C32A C33A C34A N30A 0.6(17) . . . . ?
C34A N30A N31A Fe1A -178.2(11) . . . . ?
C34A N30A N31A Fe1B 167.9(11) . . . . ?
C34A N30A N31A C32A -2.3(17) . . . . ?
C35A C28A C29A N25A -179.9(17) . . . . ?
N2B C3B C4B C5B 6(3) . . . . ?
N2B C3B N8B N9B -6(4) . . . . ?
N2B C3B N8B C12B 177(3) . . . . ?
N2B C7B N13B N14B -2(5) . . . . ?
N2B C7B N13B C17B 174(3) . . . . ?
C3B N2B C7B C6B 1(3) . . . . ?
C3B N2B C7B N13B -179(2) . . . . ?
C3B C4B C5B C6B -4(3) . . . . ?
C3B N8B N9B Fe1B 4(4) . . . . ?
C3B N8B N9B C10B -172(3) . . . . ?
C3B N8B C12B C11B 171(3) . . . . ?
C4B C3B N8B N9B 180(3) . . . . ?
C4B C3B N8B C12B 2(4) . . . . ?
C4B C5B C6B C7B 1(3) . . . . ?
C5B C6B C7B N2B 1(3) . . . . ?
C5B C6B C7B N13B -179(2) . . . . ?
C6B C7B N13B N14B 178(5) . . . . ?
C6B C7B N13B C17B -6(4) . . . . ?
C7B N2B C3B C4B -4(3) . . . . ?
C7B N2B C3B N8B -180(2) . . . . ?
C7B N13B N14B C15B 175(4) . . . . ?
C7B N13B C17B C16B 179(3) . . . . ?
N8B C3B C4B C5B -180(2) . . . . ?
N8B N9B C10B C11B -4(4) . . . . ?
N9B N8B C12B C11B -7(4) . . . . ?
N9B C10B C11B C12B 0(4) . . . . ?
C10B C11B C12B N8B 4(4) . . . . ?
C12B N8B N9B Fe1B -178(2) . . . . ?
C12B N8B N9B C10B 6(3) . . . . ?
N13B N14B C15B C16B 6(6) . . . . ?
N14B N13B C17B C16B -4(4) . . . . ?
N14B C15B C16B C17B -10(5) . . . . ?
N14B C15B C16B C18B 178(4) . . . . ?
C15B C16B C17B N13B 9(3) . . . . ?
C17B N13B N14B C15B -1(6) . . . . ?
C18B C16B C17B N13B 179(3) . . . . ?
N19B Fe1C N31B N30B 4(6) . . . . ?
N19B Fe1C N31B C32B -169(8) . . . . ?
N19B C20B C21B C22B 12(8) . . . . ?
N19B C20B N25B N26B 1(7) . . . . ?
N19B C20B N25B C29B 176(7) . . . . ?
N19B C24B N30B N31B 11(11) . . . . ?
N19B C24B N30B C34B -178(9) . . . . ?
C20B N19B C24B C23B 12(5) . . . . ?
C20B N19B C24B N30B -171(5) . . . . ?
C20B C21B C22B C23B 2(8) . . . . ?
C20B N25B N26B Fe1C -19(8) . . . . ?
C20B N25B N26B C27B -178(5) . . . . ?
C20B N25B C29B C28B 173(7) . . . . ?
C21B C20B N25B N26B -160(6) . . . . ?
C21B C20B N25B C29B 16(10) . . . . ?
C21B C22B C23B C24B -6(7) . . . . ?
C22B C23B C24B N19B -2(5) . . . . ?
C22B C23B C24B N30B -178(6) . . . . ?
C23B C24B N30B N31B -173(6) . . . . ?
C23B C24B N30B C34B -2(13) . . . . ?
C24B N19B C20B C21B -20(7) . . . . ?
C24B N19B C20B N25B -176(4) . . . . ?
C24B N30B N31B Fe1C -9(11) . . . . ?
C24B N30B N31B C32B 165(7) . . . . ?
C24B N30B C34B C33B -172(8) . . . . ?
N25B C20B C21B C22B 166(5) . . . . ?
N25B N26B C27B C28B 1(7) . . . . ?
N26B Fe1C N31B N30B -7(9) . . . . ?
N26B Fe1C N31B C32B 180(6) . . . . ?
N26B N25B C29B C28B -10(6) . . . . ?
N26B C27B C28B C29B -8(6) . . . . ?
C27B C28B C29B N25B 11(5) . . . . ?
C29B N25B N26B Fe1C 164(4) . . . . ?
C29B N25B N26B C27B 5(7) . . . . ?
N30B N31B C32B C33B 11(8) . . . . ?
N31B N30B C34B C33B 0(9) . . . . ?
N31B C32B C33B C34B -11(6) . . . . ?
N31B C32B C33B C35B 169(5) . . . . ?
C32B C33B C34B N30B 7(8) . . . . ?
C34B N30B N31B Fe1C 178(6) . . . . ?
C34B N30B N31B C32B -7(10) . . . . ?
C35B C33B C34B N30B -174(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: nitromethane/diethyl ether'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_RW5_180d
_database_code_depnum_ccdc_archive 'CCDC 2411010'
loop_
_audit_author_name
_audit_author_address
'Malcolm Halcrow'
;University of Leeds
United Kingdom
;
_audit_update_record             
;
2024-12-17 deposited with the CCDC.	2025-04-10 downloaded from the CCDC.
;
_vrf_PLAT308_global              
;
PROBLEM: Single Bonded Metal Atom in Structure (Unusual) Fe1A Check        
RESPONSE: This is a whole molecule disorder refinement. Two orientations 
for each ligand were refined, which occur randomly and independently 
in the lattice. In principle, that should lead to four distinct positions 
for Fe1, but only three unique sites for Fe1 were located and refined. 
The singly bonded metal atom is an artefact of how the metal and ligand 
disorder was treated in the SHELXL input, to avoid tabulating spurious 
metric parameters. It is described properly in this cif file, and no
other action is required.
;
_audit_creation_date             2023-08-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6383)
;
_shelx_SHELXL_version_number     2018/3

_chemical_name_common            ?
_chemical_name_systematic        
Bis[2-{4-methylpyrazol-1-yl}-6-{pyrazol-1-yl}pyridine]iron(II)diperchlorate
_chemical_formula_moiety         'C24 H22 Fe N10, 2(Cl O4)'
_chemical_formula_sum            'C24 H22 Cl2 Fe N10 O8'
_chemical_formula_weight         705.26
_chemical_absolute_configuration ab
_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 0.0019 0.0015 '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 0.1253 0.1495 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.2961 0.8007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0037 0.0031 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0071 0.0057 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.0959(2)
_cell_length_b                   9.1543(2)
_cell_length_c                   18.0900(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.453(2)
_cell_angle_gamma                90
_cell_volume                     1493.57(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4952
_cell_measurement_temperature    180.15
_cell_measurement_theta_max      25.46
_cell_measurement_theta_min      1.10
_exptl_absorpt_coefficient_mu    0.692
_exptl_absorpt_correction_T_min  0.922
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
DIALS 3.dev.728-gc72b5fc4a
Scaling & analysis of unmerged intensities, absorption correction 
using spherical harmonics
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       fragment
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            19007
_diffrn_reflns_point_group_measured_fraction_full 0.944
_diffrn_reflns_point_group_measured_fraction_max 0.890
_diffrn_reflns_theta_full        24.820
_diffrn_reflns_theta_max         28.997
_diffrn_reflns_theta_min         1.100
_diffrn_ambient_temperature      180.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Fluid Film Devices'
_diffrn_measurement_method       'shutterless scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.68890
_diffrn_radiation_source         'Diamond Light Source station I19'
_reflns_Friedel_coverage         0.697
_reflns_Friedel_fraction_full    0.884
_reflns_Friedel_fraction_max     0.776
_reflns_number_gt                4439
_reflns_number_total             7765
_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       'XIA2 0.4.0.438-g4431aaa (Winter, 2010)'
_computing_data_collection       'GDA - generic data acquisition software'
_computing_data_reduction        'XIA2 0.4.0.438-g4431aaa (Winter, 2010)'
_computing_molecular_graphics    'XSEED (Barbour, 2020)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.330
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details 
;
 Flack x determined using 1560 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.006(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.914
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     565
_refine_ls_number_reflns         7765
_refine_ls_number_restraints     193
_refine_ls_R_factor_all          0.0853
_refine_ls_R_factor_gt           0.0531
_refine_ls_restrained_S_all      0.930
_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)+(0.1021P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1475
_refine_ls_wR_factor_ref         0.1645
_refine_special_details          
;
 An initial refinement of the complex cation yielded a model with large,
 elongated displacement ellipsoids at its periphery, with several 
 unrealistic C-C and C-N bond distances. There was also clear evidence 
 of disorder of the methyl group on each ligand, about their two 
 pyrazolyl C4 atom sites. These anomalies were addressed with a whole
 molecule disorder model. Two orientations were modelled for each 
 ligand, with equivalent C-C and C-N bond lengths in each disorder site 
 constrained to be the same (SHELXL SADI instruction). The occupancy 
 ratio of the disorder sites for ligand N2-C18 was refined as 0.60:0.40, 
 while for ligand N19-C35 it was 0.80:0.20 (there is no reason why these 
 should be the same). 

 The ligand disorder implies the iron atom should be disordered over four 
 positions, with occupancies of 0.48, 0.32, 0.12 and 0.08. In practise
 three iron atom positions were identified in the Fourier map, and refined
 with occupancies of 0.50, 0.25 and 0.25. The most realistic combinations
 of Fe-N distances to each iron site, which are allowed by the model, are
 tabulated below. These parameters should be interpreted with care, however.

 Both perchlorate ions are also disordered, and were each modelled over two
 half-occupied orientations using the refined distance restraints listed below.
 The Ueq displacement ellipsoids of the partial Cl atoms in one anion were
 also constrained to be the same (SHELXL SIMU instruction).

 All non-H atoms with occupancy >=0.5 in the complex cation, plus the 
 half-occupied Cl atoms, were refined anisotropically. H atoms were placed in
 calculated positions and refined using a riding model.
;
_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
2. Restrained distances
 Cl3A-O37A
 1.43756 with sigma of 0.02
 Cl3A-O38A
 1.43756 with sigma of 0.02
 Cl3A-O39A
 1.43756 with sigma of 0.02
 Cl3A-O40A
 1.43756 with sigma of 0.02
 Cl3B-O37B
 1.43756 with sigma of 0.02
 Cl3B-O38B
 1.43756 with sigma of 0.02
 Cl3B-O39B
 1.43756 with sigma of 0.02
 Cl3B-O40B
 1.43756 with sigma of 0.02
 O37A-O38A
 2.347535 with sigma of 0.02
 O37A-O39A
 2.347535 with sigma of 0.02
 O37A-O40A
 2.347535 with sigma of 0.02
 O38A-O39A
 2.347535 with sigma of 0.02
 O38A-O40A
 2.347535 with sigma of 0.02
 O39A-O40A
 2.347535 with sigma of 0.02
 O37B-O38B
 2.347535 with sigma of 0.02
 O37B-O39B
 2.347535 with sigma of 0.02
 O37B-O40B
 2.347535 with sigma of 0.02
 O38B-O39B
 2.347535 with sigma of 0.02
 O38B-O40B
 2.347535 with sigma of 0.02
 O39B-O40B
 2.347535 with sigma of 0.02
 Cl4A-O42A
 1.43756 with sigma of 0.02
 Cl4A-O43A
 1.43756 with sigma of 0.02
 Cl4A-O44A
 1.43756 with sigma of 0.02
 Cl4A-O45A
 1.43756 with sigma of 0.02
 Cl4B-O42B
 1.43756 with sigma of 0.02
 Cl4B-O43B
 1.43756 with sigma of 0.02
 Cl4B-O44B
 1.43756 with sigma of 0.02
 Cl4B-O45B
 1.43756 with sigma of 0.02
 O42A-O43A
 2.347535 with sigma of 0.02
 O42A-O44A
 2.347535 with sigma of 0.02
 O42A-O45A
 2.347535 with sigma of 0.02
 O43A-O44A
 2.347535 with sigma of 0.02
 O43A-O45A
 2.347535 with sigma of 0.02
 O44A-O45A
 2.347535 with sigma of 0.02
 O42B-O43B
 2.347535 with sigma of 0.02
 O42B-O44B
 2.347535 with sigma of 0.02
 O42B-O45B
 2.347535 with sigma of 0.02
 O43B-O44B
 2.347535 with sigma of 0.02
 O43B-O45B
 2.347535 with sigma of 0.02
 O44B-O45B
 2.347535 with sigma of 0.02
 N2A-C3A \\sim N2A-C7A \\sim N2B-C3B \\sim N2B-C7B
 with sigma of 0.01
 N19A-C20A \\sim N19A-C24A \\sim N19B-C20B \\sim N19B-C24B
 with sigma of 0.01
 C20A-C21A \\sim C23A-C24A \\sim C20B-C21B \\sim C23B-C24B
 with sigma of 0.01
 C21A-C22A \\sim C22A-C23A \\sim C21B-C22B \\sim C22B-C23B
 with sigma of 0.01
 C20A-N25A \\sim C24A-N30A \\sim C20B-N25B \\sim C24B-N30B
 with sigma of 0.01
 N8A-N9A \\sim N13A-N14A \\sim N8B-N9B \\sim N13B-N14B
 with sigma of 0.01
 N25A-N26A \\sim N30A-N31A \\sim N25B-N26B \\sim N30B-N31B
 with sigma of 0.01
 N9A-C10A \\sim N14A-C15A \\sim N9B-C10B \\sim N14B-C15B
 with sigma of 0.01
 N8A-C11A \\sim N9A-C11A \\sim N8B-C11B \\sim N9B-C11B
 with sigma of 0.01
 N8A-C10A \\sim N9A-C12A \\sim N8B-C10B \\sim N9B-C12B
 with sigma of 0.01
 N13A-C16A \\sim N14A-C16A \\sim N13B-C16B \\sim N14B-C16B
 with sigma of 0.01
 N13A-C15A \\sim N14A-C17A \\sim N13B-C15B \\sim N14B-C17B
 with sigma of 0.01
 N25A-C28A \\sim N26A-C28A \\sim N25B-C28B \\sim N26B-C28B
 with sigma of 0.01
 N25A-C27A \\sim N26A-C29A \\sim N25B-C27B \\sim N26B-C29B
 with sigma of 0.01
 N26A-C27A \\sim N31A-C32A \\sim N26B-C27B \\sim N31B-C32B
 with sigma of 0.01
 N30A-C33A \\sim N31A-C33A \\sim N30B-C33B \\sim N31B-C33B
 with sigma of 0.01
 N30A-C32A \\sim N31A-C34A \\sim N30B-C32B \\sim N31B-C34B
 with sigma of 0.01
 N8A-C12A \\sim N13A-C17A \\sim N8B-C12B \\sim N13B-C17B
 with sigma of 0.01
 N25A-C29A \\sim N30A-C34A \\sim N25B-C29B \\sim N30B-C34B
 with sigma of 0.01
 C10A-C11A \\sim C15A-C16A \\sim C10B-C11B \\sim C15B-C16B
 with sigma of 0.01
 C27A-C28A \\sim C32A-C33A \\sim C27B-C28B \\sim C32B-C33B
 with sigma of 0.01
 C11A-C12A \\sim C16A-C17A \\sim C11B-C12B \\sim C16B-C17B
 with sigma of 0.01
 C28A-C29A \\sim C33A-C34A \\sim C28B-C29B \\sim C33B-C34B
 with sigma of 0.01
 C11A-C18A \\sim C28B-C35A \\sim C16B-C18B \\sim C33B-C35B
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
N25B \\sim N26B \\sim C27B \\sim C28B \\sim C29B: within 2A with sigma of 0.005
and sigma for terminal atoms of 0.01 within 2A
Cl3A \\sim Cl3B: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
4. Others
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=FVAR(1)
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1.633*FVAR(2)
 Fixed Sof: Fe1A(0.5) Fe1B(0.25) Fe1C(0.25) N2A(0.6) C3A(0.6) C4A(0.6)
 H4A(0.6) C5A(0.6) H5A(0.6) C6A(0.6) H6A(0.6) C7A(0.6) N8A(0.6) N9A(0.6)
 C10A(0.6) H10A(0.6) C11A(0.6) C12A(0.6) H12A(0.6) N13A(0.6) N14A(0.6)
 C15A(0.6) H15A(0.6) C16A(0.6) H16A(0.6) C17A(0.6) H17A(0.6) C18A(0.6)
 H18A(0.6) H18B(0.6) H18C(0.6) N19A(0.8) C20A(0.8) C21A(0.8) H21A(0.8)
 C22A(0.8) H22A(0.8) C23A(0.8) H23A(0.8) C24A(0.8) N25A(0.8) N26A(0.8)
 C27A(0.8) H27A(0.8) C28A(0.8) C29A(0.8) H29A(0.8) N30A(0.8) N31A(0.8)
 C32A(0.8) H32A(0.8) C33A(0.8) H33A(0.8) C34A(0.8) H34A(0.8) C35A(0.8)
 H35A(0.8) H35B(0.8) H35C(0.8) N2B(0.4) C3B(0.4) C4B(0.4) H4B(0.4) C5B(0.4)
 H5B(0.4) C6B(0.4) H6B(0.4) C7B(0.4) N8B(0.4) N9B(0.4) C10B(0.4) H10B(0.4)
 C11B(0.4) H11B(0.4) C12B(0.4) H12B(0.4) N13B(0.4) N14B(0.4) C15B(0.4)
 H15B(0.4) C16B(0.4) C17B(0.4) H17B(0.4) C18B(0.4) H18D(0.4) H18E(0.4)
 H18F(0.4) N19B(0.2) C20B(0.2) C21B(0.2) H21B(0.2) C22B(0.2) H22B(0.2)
 C23B(0.2) H23B(0.2) C24B(0.2) N25B(0.2) N26B(0.2) C27B(0.2) H27B(0.2)
 C28B(0.2) H28B(0.2) C29B(0.2) H29B(0.2) N30B(0.2) N31B(0.2) C32B(0.2)
 H32B(0.2) C33B(0.2) C34B(0.2) H34B(0.2) C35B(0.2) H35D(0.2) H35E(0.2)
 H35F(0.2) Cl3A(0.5) O37A(0.5) O38A(0.5) O39A(0.5) O40A(0.5) Cl3B(0.5)
 O37B(0.5) O38B(0.5) O39B(0.5) O40B(0.5) Cl4A(0.5) O42A(0.5) O43A(0.5)
 O44A(0.5) O45A(0.5) Cl4B(0.5) O42B(0.5) O43B(0.5) O44B(0.5) O45B(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C4A(H4A), C5A(H5A), C6A(H6A), C10A(H10A), C12A(H12A), C15A(H15A), C16A(H16A),
 C17A(H17A), C21A(H21A), C22A(H22A), C23A(H23A), C27A(H27A), C29A(H29A),
 C32A(H32A), C33A(H33A), C34A(H34A), C4B(H4B), C5B(H5B), C6B(H6B), C10B(H10B),
 C11B(H11B), C12B(H12B), C15B(H15B), C17B(H17B), C21B(H21B), C22B(H22B),
 C23B(H23B), C27B(H27B), C28B(H28B), C29B(H29B), C32B(H32B), C34B(H34B)
5.b Idealised Me refined as rotating group:
 C18A(H18A,H18B,H18C), C35A(H35A,H35B,H35C), C18B(H18D,H18E,H18F), C35B(H35D,
 H35E,H35F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Fe1A Fe 0.7500(5) 0.4440(5) 0.75193(17) 0.0556(8) Uani 0.5 1 d . . P . .
Fe1B Fe 0.6928(3) 0.4452(6) 0.73977(18) 0.0424(10) Uiso 0.25 1 d . . P . .
Fe1C Fe 0.7365(8) 0.4062(6) 0.7458(3) 0.0334(12) Uiso 0.25 1 d . . P . .
N2A N 0.7450(8) 0.4411(9) 0.6449(3) 0.0512(16) Uani 0.6 1 d D . P A 1
C3A C 0.6302(11) 0.5002(10) 0.6040(4) 0.0516(18) Uani 0.6 1 d D . P A 1
C4A C 0.6160(11) 0.5196(11) 0.5270(4) 0.0587(19) Uani 0.6 1 d . . P A 1
H4A H 0.531738 0.562601 0.498684 0.070 Uiso 0.6 1 calc R U P A 1
C5A C 0.7397(13) 0.4685(10) 0.4958(6) 0.057(2) Uani 0.6 1 d . . P A 1
H5A H 0.738806 0.477405 0.443397 0.069 Uiso 0.6 1 calc R U P A 1
C6A C 0.8644(10) 0.4054(11) 0.5370(4) 0.059(2) Uani 0.6 1 d . . P A 1
H6A H 0.946098 0.370930 0.514104 0.071 Uiso 0.6 1 calc R U P A 1
C7A C 0.8616(10) 0.3961(9) 0.6125(5) 0.0544(19) Uani 0.6 1 d D . P A 1
N8A N 0.5234(9) 0.5443(9) 0.6487(3) 0.0548(18) Uani 0.6 1 d D . P A 1
N9A N 0.5487(10) 0.5169(12) 0.7242(3) 0.056(2) Uani 0.6 1 d D . P A 1
C10A C 0.4351(14) 0.5680(16) 0.7544(4) 0.066(3) Uani 0.6 1 d D . P A 1
H10A H 0.424816 0.564586 0.805996 0.079 Uiso 0.6 1 calc R U P A 1
C11A C 0.3301(12) 0.6291(13) 0.6977(5) 0.073(3) Uani 0.6 1 d D . P A 1
C12A C 0.3912(11) 0.6114(11) 0.6344(4) 0.063(2) Uani 0.6 1 d D . P A 1
H12A H 0.347231 0.641874 0.586412 0.076 Uiso 0.6 1 calc R U P A 1
N13A N 0.9689(7) 0.3414(9) 0.6655(3) 0.0582(16) Uani 0.6 1 d D . P A 1
N14A N 0.9500(9) 0.3468(10) 0.7390(4) 0.064(2) Uani 0.6 1 d D . P A 1
C15A C 1.0709(10) 0.3033(14) 0.7799(5) 0.076(3) Uani 0.6 1 d D . P A 1
H15A H 1.087601 0.299236 0.832830 0.091 Uiso 0.6 1 calc R U P A 1
C16A C 1.1714(11) 0.2638(14) 0.7307(6) 0.089(3) Uani 0.6 1 d D . P A 1
H16A H 1.268529 0.226628 0.744639 0.106 Uiso 0.6 1 calc R U P A 1
C17A C 1.1072(10) 0.2872(12) 0.6607(6) 0.072(3) Uani 0.6 1 d D . P A 1
H17A H 1.149738 0.269411 0.616248 0.087 Uiso 0.6 1 calc R U P A 1
C18A C 0.1792(11) 0.6930(16) 0.7120(7) 0.101(4) Uani 0.6 1 d D . P A 1
H18A H 0.193896 0.791495 0.732807 0.151 Uiso 0.6 1 calc R U P A 1
H18B H 0.135412 0.630440 0.747254 0.151 Uiso 0.6 1 calc R U P A 1
H18C H 0.112640 0.697523 0.664869 0.151 Uiso 0.6 1 calc R U P A 1
N19A N 0.7340(7) 0.4020(7) 0.8508(3) 0.0561(14) Uani 0.8 1 d D . P A 1
C20A C 0.7888(8) 0.5071(10) 0.8975(3) 0.0565(15) Uani 0.8 1 d D . P A 1
C21A C 0.7942(8) 0.4989(10) 0.9732(3) 0.0645(16) Uani 0.8 1 d D . P A 1
H21A H 0.830757 0.576332 1.005417 0.077 Uiso 0.8 1 calc R U P A 1
C22A C 0.7413(8) 0.3666(8) 0.9998(4) 0.0648(16) Uani 0.8 1 d D . P A 1
H22A H 0.745011 0.352906 1.052073 0.078 Uiso 0.8 1 calc R U P A 1
C23A C 0.6834(9) 0.2547(9) 0.9519(3) 0.0623(16) Uani 0.8 1 d D . P A 1
H23A H 0.646706 0.166636 0.970353 0.075 Uiso 0.8 1 calc R U P A 1
C24A C 0.6823(8) 0.2782(9) 0.8775(3) 0.0565(15) Uani 0.8 1 d D . P A 1
N25A N 0.8355(10) 0.6260(8) 0.8588(3) 0.0684(18) Uani 0.8 1 d D . P A 1
N26A N 0.8147(8) 0.6181(7) 0.7817(3) 0.0651(17) Uani 0.8 1 d D . P A 1
C27A C 0.8605(11) 0.7448(9) 0.7568(4) 0.074(2) Uani 0.8 1 d D . P A 1
H27A H 0.855939 0.771901 0.705837 0.088 Uiso 0.8 1 calc R U P A 1
C28A C 0.9172(11) 0.8329(10) 0.8183(4) 0.075(2) Uani 0.8 1 d D . P A 1
C29A C 0.8927(11) 0.7556(11) 0.8805(4) 0.072(2) Uani 0.8 1 d D . P A 1
H29A H 0.912957 0.788681 0.930574 0.086 Uiso 0.8 1 calc R U P A 1
N30A N 0.6293(8) 0.1851(7) 0.8197(3) 0.0642(14) Uani 0.8 1 d D . P A 1
N31A N 0.6396(10) 0.2293(8) 0.7473(4) 0.077(2) Uani 0.8 1 d D . P A 1
C32A C 0.5887(13) 0.1209(10) 0.7030(5) 0.085(3) Uani 0.8 1 d D . P A 1
H32A H 0.580405 0.122167 0.650110 0.103 Uiso 0.8 1 calc R U P A 1
C33A C 0.5491(11) 0.0040(10) 0.7460(5) 0.085(2) Uani 0.8 1 d D . P A 1
H33A H 0.512235 -0.088340 0.728221 0.102 Uiso 0.8 1 calc R U P A 1
C34A C 0.5739(9) 0.0488(9) 0.8185(5) 0.0692(17) Uani 0.8 1 d D . P A 1
H34A H 0.555219 -0.006642 0.860645 0.083 Uiso 0.8 1 calc R U P A 1
C35A C 0.9764(10) 0.9857(9) 0.8127(5) 0.087(2) Uani 0.8 1 d . . P A 1
H35A H 0.950594 1.044374 0.854452 0.131 Uiso 0.8 1 calc R U P A 1
H35B H 0.932576 1.029942 0.765573 0.131 Uiso 0.8 1 calc R U P A 1
H35C H 1.084453 0.982283 0.814347 0.131 Uiso 0.8 1 calc R U P A 1
N2B N 0.6923(14) 0.4746(16) 0.6390(7) 0.057(4) Uiso 0.4 1 d D . P A 2
C3B C 0.5700(18) 0.5328(16) 0.6032(9) 0.055(4) Uiso 0.4 1 d D . P A 2
C4B C 0.544(2) 0.561(2) 0.5249(10) 0.079(5) Uiso 0.4 1 d . . P A 2
H4B H 0.457028 0.606239 0.500699 0.095 Uiso 0.4 1 calc R U P A 2
C5B C 0.660(2) 0.5144(19) 0.4882(11) 0.072(4) Uiso 0.4 1 d . . P A 2
H5B H 0.649469 0.528402 0.435786 0.086 Uiso 0.4 1 calc R U P A 2
C6B C 0.797(3) 0.446(2) 0.5228(10) 0.066(5) Uiso 0.4 1 d . . P A 2
H6B H 0.876121 0.415997 0.496413 0.079 Uiso 0.4 1 calc R U P A 2
C7B C 0.7978(16) 0.4289(18) 0.6012(7) 0.058(3) Uiso 0.4 1 d D . P A 2
N8B N 0.4676(15) 0.5673(16) 0.6487(7) 0.056(4) Uiso 0.4 1 d D . P A 2
N9B N 0.5047(19) 0.536(3) 0.7233(9) 0.083(6) Uiso 0.4 1 d D . P A 2
C10B C 0.394(3) 0.573(4) 0.7587(9) 0.097(10) Uiso 0.4 1 d D . P A 2
H10B H 0.390549 0.558903 0.810515 0.116 Uiso 0.4 1 calc R U P A 2
C11B C 0.280(2) 0.636(3) 0.7076(10) 0.098(8) Uiso 0.4 1 d D . P A 2
H11B H 0.188411 0.675669 0.717954 0.118 Uiso 0.4 1 calc R U P A 2
C12B C 0.3316(17) 0.6281(17) 0.6410(8) 0.062(4) Uiso 0.4 1 d D . P A 2
H12B H 0.279138 0.660649 0.595143 0.074 Uiso 0.4 1 calc R U P A 2
N13B N 0.9108(14) 0.3731(15) 0.6459(6) 0.061(4) Uiso 0.4 1 d D . P A 2
N14B N 0.9024(14) 0.3691(16) 0.7217(6) 0.062(4) Uiso 0.4 1 d D . P A 2
C15B C 1.0252(17) 0.315(2) 0.7565(7) 0.061(4) Uiso 0.4 1 d D . P A 2
H15B H 1.049870 0.301866 0.808725 0.073 Uiso 0.4 1 calc R U P A 2
C16B C 1.1141(16) 0.279(2) 0.7004(8) 0.078(5) Uiso 0.4 1 d D . P A 2
C17B C 1.0409(16) 0.3146(16) 0.6342(7) 0.067(4) Uiso 0.4 1 d D . P A 2
H17B H 1.074873 0.301093 0.587204 0.080 Uiso 0.4 1 calc R U P A 2
C18B C 1.2669(17) 0.209(2) 0.7108(11) 0.091(5) Uiso 0.4 1 d D . P A 2
H18D H 1.280790 0.152615 0.666365 0.137 Uiso 0.4 1 calc R U P A 2
H18E H 1.276012 0.144927 0.754400 0.137 Uiso 0.4 1 calc R U P A 2
H18F H 1.342483 0.286156 0.718485 0.137 Uiso 0.4 1 calc R U P A 2
N19B N 0.760(3) 0.450(2) 0.8614(14) 0.036(5) Uiso 0.2 1 d D . P A 2
C20B C 0.815(4) 0.559(3) 0.9053(13) 0.055(9) Uiso 0.2 1 d D . P A 2
C21B C 0.831(3) 0.564(3) 0.9811(13) 0.063(8) Uiso 0.2 1 d D . P A 2
H21B H 0.873427 0.641628 1.011564 0.075 Uiso 0.2 1 calc R U P A 2
C22B C 0.772(4) 0.434(3) 1.006(2) 0.068(9) Uiso 0.2 1 d D . P A 2
H22B H 0.775318 0.426393 1.058406 0.082 Uiso 0.2 1 calc R U P A 2
C23B C 0.710(4) 0.314(4) 0.9653(12) 0.056(8) Uiso 0.2 1 d D . P A 2
H23B H 0.673058 0.229759 0.987754 0.068 Uiso 0.2 1 calc R U P A 2
C24B C 0.708(3) 0.329(2) 0.8904(11) 0.047(8) Uiso 0.2 1 d D . P A 2
N25B N 0.859(4) 0.669(3) 0.8604(14) 0.055(6) Uiso 0.2 1 d D U P A 2
N26B N 0.846(4) 0.659(2) 0.7831(14) 0.061(6) Uiso 0.2 1 d D U P A 2
C27B C 0.885(4) 0.786(3) 0.7570(11) 0.060(6) Uiso 0.2 1 d D U P A 2
H27B H 0.890315 0.807418 0.706051 0.072 Uiso 0.2 1 calc R U P A 2
C28B C 0.918(4) 0.885(2) 0.8163(12) 0.055(6) Uiso 0.2 1 d D U P A 2
H28B H 0.938082 0.985949 0.813455 0.066 Uiso 0.2 1 calc R U P A 2
C29B C 0.913(4) 0.802(3) 0.8790(11) 0.054(6) Uiso 0.2 1 d D U P A 2
H29B H 0.944007 0.834757 0.928471 0.065 Uiso 0.2 1 calc R U P A 2
N30B N 0.663(3) 0.222(2) 0.8383(11) 0.058(8) Uiso 0.2 1 d D . P A 2
N31B N 0.673(3) 0.249(2) 0.7636(12) 0.044(6) Uiso 0.2 1 d D . P A 2
C32B C 0.620(4) 0.134(3) 0.7245(11) 0.052(8) Uiso 0.2 1 d D . P A 2
H32B H 0.621012 0.120183 0.672464 0.062 Uiso 0.2 1 calc R U P A 2
C33B C 0.562(4) 0.036(3) 0.7726(16) 0.067(9) Uiso 0.2 1 d D . P A 2
C34B C 0.592(4) 0.095(3) 0.8422(15) 0.078(12) Uiso 0.2 1 d D . P A 2
H34B H 0.565243 0.052646 0.886617 0.094 Uiso 0.2 1 calc R U P A 2
C35B C 0.477(4) -0.101(3) 0.742(2) 0.093(9) Uiso 0.2 1 d D . P A 2
H35D H 0.445446 -0.156642 0.783748 0.139 Uiso 0.2 1 calc R U P A 2
H35E H 0.541017 -0.162005 0.715494 0.139 Uiso 0.2 1 calc R U P A 2
H35F H 0.389281 -0.071513 0.708070 0.139 Uiso 0.2 1 calc R U P A 2
Cl3A Cl 0.2376(10) 0.3990(10) 0.4512(5) 0.0743(16) Uani 0.5 1 d D U P B 1
O37A O 0.2928(10) 0.3538(9) 0.5261(4) 0.073(2) Uiso 0.5 1 d D . P B 1
O38A O 0.2005(16) 0.5512(14) 0.4444(8) 0.116(4) Uiso 0.5 1 d D . P B 1
O39A O 0.1000(10) 0.3230(12) 0.4254(6) 0.094(3) Uiso 0.5 1 d D . P B 1
O40A O 0.3531(11) 0.3613(11) 0.4053(5) 0.076(3) Uiso 0.5 1 d D . P B 1
Cl3B Cl 0.2104(13) 0.4319(13) 0.4367(6) 0.092(2) Uani 0.5 1 d D U P C 2
O37B O 0.2291(11) 0.3770(10) 0.5125(5) 0.085(3) Uiso 0.5 1 d D . P C 2
O38B O 0.2548(12) 0.5831(10) 0.4481(6) 0.083(3) Uiso 0.5 1 d D . P C 2
O39B O 0.0685(12) 0.4070(15) 0.4029(6) 0.121(3) Uiso 0.5 1 d D . P C 2
O40B O 0.3138(12) 0.3640(12) 0.3938(6) 0.080(3) Uiso 0.5 1 d D . P C 2
Cl4A Cl 0.3124(7) 0.3709(9) 0.9558(3) 0.0705(14) Uani 0.5 1 d D . P D 1
O42A O 0.3768(11) 0.3417(12) 1.0284(5) 0.087(3) Uiso 0.5 1 d D . P D 1
O43A O 0.3336(8) 0.2483(9) 0.9078(4) 0.0633(19) Uiso 0.5 1 d D . P D 1
O44A O 0.3724(11) 0.5048(10) 0.9268(5) 0.092(2) Uiso 0.5 1 d D . P D 1
O45A O 0.1529(9) 0.4009(11) 0.9552(5) 0.079(2) Uiso 0.5 1 d D . P D 1
Cl4B Cl 0.2668(7) 0.3921(9) 0.9393(4) 0.0726(14) Uani 0.5 1 d D . P E 2
O42B O 0.3426(10) 0.3952(12) 1.0143(5) 0.088(3) Uiso 0.5 1 d D . P E 2
O43B O 0.3420(11) 0.3013(12) 0.8917(6) 0.088(3) Uiso 0.5 1 d D . P E 2
O44B O 0.2677(14) 0.5327(12) 0.9074(7) 0.118(3) Uiso 0.5 1 d D . P E 2
O45B O 0.1209(9) 0.3328(11) 0.9426(5) 0.082(2) Uiso 0.5 1 d D . P E 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
Fe1A N2A 1.931(6) . ?
Fe1A N9A 1.952(10) . ?
Fe1A N14A 2.066(9) . ?
Fe1A N19A 1.853(6) . ?
Fe1A N26A 1.758(7) . ?
Fe1A N31A 2.204(8) . ?
Fe1B N19A 2.034(6) . ?
Fe1B N26A 2.022(8) . ?
Fe1B N31A 2.043(9) . ?
Fe1B N2B 1.841(14) . ?
Fe1B N9B 1.893(15) . ?
Fe1B N14B 2.094(12) . ?
Fe1C N2A 1.864(8) . ?
Fe1C N9A 1.981(11) . ?
Fe1C N14A 2.036(10) . ?
Fe1C N19B 2.11(3) . ?
Fe1C N26B 2.57(2) . ?
Fe1C N31B 1.596(19) . ?
N2A C3A 1.315(10) . ?
N2A C7A 1.341(9) . ?
C3A C4A 1.395(11) . ?
C3A N8A 1.401(10) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.403(14) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.399(14) . ?
C6A H6A 0.9500 . ?
C6A C7A 1.373(11) . ?
C7A N13A 1.370(12) . ?
N8A N9A 1.377(7) . ?
N8A C12A 1.344(10) . ?
N9A C10A 1.317(11) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.423(10) . ?
C11A C12A 1.345(11) . ?
C11A C18A 1.544(11) . ?
C12A H12A 0.9500 . ?
N13A N14A 1.364(7) . ?
N13A C17A 1.366(9) . ?
N14A C15A 1.305(10) . ?
C15A H15A 0.9500 . ?
C15A C16A 1.404(10) . ?
C16A H16A 0.9500 . ?
C16A C17A 1.342(12) . ?
C17A H17A 0.9500 . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
N19A C20A 1.333(9) . ?
N19A C24A 1.341(9) . ?
C20A C21A 1.366(7) . ?
C20A N25A 1.390(9) . ?
C21A H21A 0.9500 . ?
C21A C22A 1.411(10) . ?
C22A H22A 0.9500 . ?
C22A C23A 1.399(9) . ?
C23A H23A 0.9500 . ?
C23A C24A 1.361(7) . ?
C24A N30A 1.386(9) . ?
N25A N26A 1.385(6) . ?
N25A C29A 1.334(9) . ?
N26A C27A 1.331(8) . ?
C27A H27A 0.9500 . ?
C27A C28A 1.416(9) . ?
C28A C29A 1.373(9) . ?
C28A C35A 1.507(11) . ?
C29A H29A 0.9500 . ?
N30A N31A 1.386(6) . ?
N30A C34A 1.345(9) . ?
N31A C32A 1.321(9) . ?
C32A H32A 0.9500 . ?
C32A C33A 1.397(9) . ?
C33A H33A 0.9500 . ?
C33A C34A 1.364(10) . ?
C34A H34A 0.9500 . ?
C35A H35A 0.9800 . ?
C35A H35B 0.9800 . ?
C35A H35C 0.9800 . ?
N2B C3B 1.325(11) . ?
N2B C7B 1.316(11) . ?
C3B C4B 1.43(2) . ?
C3B N8B 1.36(2) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.38(3) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.47(3) . ?
C6B H6B 0.9500 . ?
C6B C7B 1.43(2) . ?
C7B N13B 1.325(18) . ?
N8B N9B 1.377(10) . ?
N8B C12B 1.347(12) . ?
N9B C10B 1.303(12) . ?
C10B H10B 0.9500 . ?
C10B C11B 1.422(12) . ?
C11B H11B 0.9500 . ?
C11B C12B 1.349(13) . ?
C12B H12B 0.9500 . ?
N13B N14B 1.385(10) . ?
N13B C17B 1.341(12) . ?
N14B C15B 1.308(11) . ?
C15B H15B 0.9500 . ?
C15B C16B 1.416(12) . ?
C16B C17B 1.333(13) . ?
C16B C18B 1.516(14) . ?
C17B H17B 0.9500 . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
N19B C20B 1.335(13) . ?
N19B C24B 1.332(13) . ?
C20B C21B 1.362(12) . ?
C20B N25B 1.386(14) . ?
C21B H21B 0.9500 . ?
C21B C22B 1.399(13) . ?
C22B H22B 0.9500 . ?
C22B C23B 1.405(14) . ?
C23B H23B 0.9500 . ?
C23B C24B 1.360(12) . ?
C24B N30B 1.384(13) . ?
N25B N26B 1.391(11) . ?
N25B C29B 1.342(12) . ?
N26B C27B 1.323(12) . ?
C27B H27B 0.9500 . ?
C27B C28B 1.402(12) . ?
C28B H28B 0.9500 . ?
C28B C29B 1.366(13) . ?
C29B H29B 0.9500 . ?
N30B N31B 1.390(11) . ?
N30B C34B 1.338(12) . ?
N31B C32B 1.327(12) . ?
C32B H32B 0.9500 . ?
C32B C33B 1.400(12) . ?
C33B C34B 1.366(13) . ?
C33B C35B 1.537(16) . ?
C34B H34B 0.9500 . ?
C35B H35D 0.9800 . ?
C35B H35E 0.9800 . ?
C35B H35F 0.9800 . ?
Cl3A O37A 1.442(11) . ?
Cl3A O38A 1.435(14) . ?
Cl3A O39A 1.455(13) . ?
Cl3A O40A 1.463(12) . ?
Cl3B O37B 1.449(11) . ?
Cl3B O38B 1.449(15) . ?
Cl3B O39B 1.374(14) . ?
Cl3B O40B 1.436(13) . ?
Cl4A O42A 1.392(10) . ?
Cl4A O43A 1.447(10) . ?
Cl4A O44A 1.467(11) . ?
Cl4A O45A 1.475(9) . ?
Cl4B O42B 1.440(10) . ?
Cl4B O43B 1.434(11) . ?
Cl4B O44B 1.410(13) . ?
Cl4B O45B 1.442(11) . ?

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
N2A Fe1A N9A 81.2(3) . . ?
N2A Fe1A N14A 77.7(3) . . ?
N2A Fe1A N31A 89.9(3) . . ?
N9A Fe1A N14A 158.2(3) . . ?
N9A Fe1A N31A 83.6(4) . . ?
N14A Fe1A N31A 90.9(4) . . ?
N19A Fe1A N2A 166.0(4) . . ?
N19A Fe1A N9A 97.5(3) . . ?
N19A Fe1A N14A 101.5(3) . . ?
N19A Fe1A N31A 76.1(3) . . ?
N26A Fe1A N2A 106.4(3) . . ?
N26A Fe1A N9A 92.0(5) . . ?
N26A Fe1A N14A 99.2(4) . . ?
N26A Fe1A N19A 87.6(3) . . ?
N26A Fe1A N31A 162.3(3) . . ?
N19A Fe1B N31A 76.2(3) . . ?
N26A Fe1B N19A 76.1(3) . . ?
N26A Fe1B N31A 148.8(4) . . ?
N2B Fe1B N9B 83.9(6) . . ?
N2B Fe1B N14B 77.3(5) . . ?
N9B Fe1B N14B 160.9(6) . . ?
N2A Fe1C N9A 82.1(4) . . ?
N2A Fe1C N14A 80.0(4) . . ?
N9A Fe1C N14A 158.4(5) . . ?
N19B Fe1C N26B 65.5(8) . . ?
N31B Fe1C N19B 87.8(9) . . ?
N31B Fe1C N26B 153.3(10) . . ?
Fe1C N2A Fe1A 11.3(2) . . ?
C3A N2A Fe1A 118.1(5) . . ?
C3A N2A Fe1C 119.3(5) . . ?
C3A N2A C7A 119.8(7) . . ?
C7A N2A Fe1A 121.7(6) . . ?
C7A N2A Fe1C 120.7(6) . . ?
N2A C3A C4A 125.3(8) . . ?
N2A C3A N8A 110.7(7) . . ?
C4A C3A N8A 124.0(9) . . ?
C3A C4A H4A 123.7 . . ?
C3A C4A C5A 112.6(9) . . ?
C5A C4A H4A 123.7 . . ?
C4A C5A H5A 118.0 . . ?
C6A C5A C4A 124.1(9) . . ?
C6A C5A H5A 118.0 . . ?
C5A C6A H6A 122.0 . . ?
C7A C6A C5A 115.9(8) . . ?
C7A C6A H6A 122.0 . . ?
N2A C7A C6A 122.2(9) . . ?
N2A C7A N13A 109.8(7) . . ?
N13A C7A C6A 127.9(7) . . ?
N9A N8A C3A 118.7(7) . . ?
C12A N8A C3A 133.6(7) . . ?
C12A N8A N9A 107.7(5) . . ?
Fe1A N9A Fe1C 11.03(18) . . ?
N8A N9A Fe1A 110.4(5) . . ?
N8A N9A Fe1C 108.5(5) . . ?
C10A N9A Fe1A 140.8(6) . . ?
C10A N9A Fe1C 143.4(5) . . ?
C10A N9A N8A 107.9(6) . . ?
N9A C10A H10A 125.4 . . ?
N9A C10A C11A 109.2(7) . . ?
C11A C10A H10A 125.4 . . ?
C10A C11A C18A 123.8(9) . . ?
C12A C11A C10A 104.7(9) . . ?
C12A C11A C18A 131.5(8) . . ?
N8A C12A C11A 110.4(7) . . ?
N8A C12A H12A 124.8 . . ?
C11A C12A H12A 124.8 . . ?
N14A N13A C7A 120.0(6) . . ?
N14A N13A C17A 108.0(6) . . ?
C17A N13A C7A 131.8(7) . . ?
Fe1C N14A Fe1A 10.57(18) . . ?
N13A N14A Fe1A 110.5(5) . . ?
N13A N14A Fe1C 108.1(5) . . ?
C15A N14A Fe1A 139.2(5) . . ?
C15A N14A Fe1C 141.9(5) . . ?
C15A N14A N13A 109.8(6) . . ?
N14A C15A H15A 126.6 . . ?
N14A C15A C16A 106.8(8) . . ?
C16A C15A H15A 126.6 . . ?
C15A C16A H16A 125.7 . . ?
C17A C16A C15A 108.6(9) . . ?
C17A C16A H16A 125.7 . . ?
N13A C17A H17A 126.6 . . ?
C16A C17A N13A 106.8(7) . . ?
C16A C17A H17A 126.6 . . ?
C11A C18A H18A 109.5 . . ?
C11A C18A H18B 109.5 . . ?
C11A C18A H18C 109.5 . . ?
H18A C18A H18B 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
Fe1A N19A Fe1B 14.98(17) . . ?
C20A N19A Fe1A 113.1(4) . . ?
C20A N19A Fe1B 119.4(4) . . ?
C20A N19A C24A 120.1(6) . . ?
C24A N19A Fe1A 126.7(5) . . ?
C24A N19A Fe1B 119.5(5) . . ?
N19A C20A C21A 123.9(7) . . ?
N19A C20A N25A 111.1(5) . . ?
C21A C20A N25A 125.0(8) . . ?
C20A C21A H21A 122.6 . . ?
C20A C21A C22A 114.8(7) . . ?
C22A C21A H21A 122.6 . . ?
C21A C22A H22A 118.9 . . ?
C23A C22A C21A 122.3(6) . . ?
C23A C22A H22A 118.9 . . ?
C22A C23A H23A 121.6 . . ?
C24A C23A C22A 116.8(7) . . ?
C24A C23A H23A 121.6 . . ?
N19A C24A C23A 122.1(8) . . ?
N19A C24A N30A 110.6(5) . . ?
C23A C24A N30A 127.3(7) . . ?
N26A N25A C20A 117.1(5) . . ?
C29A N25A C20A 132.9(6) . . ?
C29A N25A N26A 109.9(5) . . ?
Fe1A N26A Fe1B 14.3(3) . . ?
N25A N26A Fe1A 110.6(4) . . ?
N25A N26A Fe1B 114.6(4) . . ?
C27A N26A Fe1A 142.5(4) . . ?
C27A N26A Fe1B 137.4(5) . . ?
C27A N26A N25A 106.7(4) . . ?
N26A C27A H27A 125.4 . . ?
N26A C27A C28A 109.2(6) . . ?
C28A C27A H27A 125.4 . . ?
C27A C28A C35A 124.9(7) . . ?
C29A C28A C27A 105.6(7) . . ?
C29A C28A C35A 129.2(7) . . ?
N25A C29A C28A 108.4(6) . . ?
N25A C29A H29A 125.8 . . ?
C28A C29A H29A 125.8 . . ?
C24A N30A N31A 118.3(5) . . ?
C34A N30A C24A 132.6(6) . . ?
C34A N30A N31A 109.0(5) . . ?
Fe1B N31A Fe1A 13.88(18) . . ?
N30A N31A Fe1A 108.1(4) . . ?
N30A N31A Fe1B 113.0(5) . . ?
C32A N31A Fe1A 144.6(5) . . ?
C32A N31A Fe1B 138.9(5) . . ?
C32A N31A N30A 107.0(5) . . ?
N31A C32A H32A 125.3 . . ?
N31A C32A C33A 109.5(7) . . ?
C33A C32A H32A 125.3 . . ?
C32A C33A H33A 126.8 . . ?
C34A C33A C32A 106.4(7) . . ?
C34A C33A H33A 126.8 . . ?
N30A C34A C33A 108.1(6) . . ?
N30A C34A H34A 126.0 . . ?
C33A C34A H34A 126.0 . . ?
C28A C35A H35A 109.5 . . ?
C28A C35A H35B 109.5 . . ?
C28A C35A H35C 109.5 . . ?
H35A C35A H35B 109.5 . . ?
H35A C35A H35C 109.5 . . ?
H35B C35A H35C 109.5 . . ?
C3B N2B Fe1B 115.9(10) . . ?
C7B N2B Fe1B 124.0(11) . . ?
C7B N2B C3B 119.7(14) . . ?
N2B C3B C4B 125.2(16) . . ?
N2B C3B N8B 113.4(13) . . ?
N8B C3B C4B 121.4(15) . . ?
C3B C4B H4B 123.7 . . ?
C5B C4B C3B 112.5(17) . . ?
C5B C4B H4B 123.7 . . ?
C4B C5B H5B 117.0 . . ?
C4B C5B C6B 126.0(18) . . ?
C6B C5B H5B 117.0 . . ?
C5B C6B H6B 124.4 . . ?
C7B C6B C5B 111.2(17) . . ?
C7B C6B H6B 124.4 . . ?
N2B C7B C6B 125.1(16) . . ?
N2B C7B N13B 111.4(12) . . ?
N13B C7B C6B 123.3(15) . . ?
C3B N8B N9B 116.4(12) . . ?
C12B N8B C3B 136.6(12) . . ?
C12B N8B N9B 106.9(7) . . ?
N8B N9B Fe1B 110.3(10) . . ?
C10B N9B Fe1B 140.7(12) . . ?
C10B N9B N8B 108.9(7) . . ?
N9B C10B H10B 125.4 . . ?
N9B C10B C11B 109.1(10) . . ?
C11B C10B H10B 125.4 . . ?
C10B C11B H11B 127.8 . . ?
C12B C11B C10B 104.5(11) . . ?
C12B C11B H11B 127.8 . . ?
N8B C12B C11B 110.5(9) . . ?
N8B C12B H12B 124.7 . . ?
C11B C12B H12B 124.7 . . ?
C7B N13B N14B 118.5(10) . . ?
C7B N13B C17B 133.6(11) . . ?
C17B N13B N14B 108.0(7) . . ?
N13B N14B Fe1B 108.3(7) . . ?
C15B N14B Fe1B 142.2(8) . . ?
C15B N14B N13B 109.4(7) . . ?
N14B C15B H15B 127.0 . . ?
N14B C15B C16B 106.0(10) . . ?
C16B C15B H15B 127.0 . . ?
C15B C16B C18B 127.4(14) . . ?
C17B C16B C15B 108.7(11) . . ?
C17B C16B C18B 123.9(12) . . ?
N13B C17B H17B 126.1 . . ?
C16B C17B N13B 107.8(9) . . ?
C16B C17B H17B 126.1 . . ?
C16B C18B H18D 109.5 . . ?
C16B C18B H18E 109.5 . . ?
C16B C18B H18F 109.5 . . ?
H18D C18B H18E 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C20B N19B Fe1C 135.4(15) . . ?
C24B N19B Fe1C 103.9(16) . . ?
C24B N19B C20B 121(2) . . ?
N19B C20B C21B 127(2) . . ?
N19B C20B N25B 108.2(19) . . ?
C21B C20B N25B 124(3) . . ?
C20B C21B H21B 126.4 . . ?
C20B C21B C22B 107(3) . . ?
C22B C21B H21B 126.4 . . ?
C21B C22B H22B 114.9 . . ?
C21B C22B C23B 130(3) . . ?
C23B C22B H22B 114.9 . . ?
C22B C23B H23B 123.5 . . ?
C24B C23B C22B 113(3) . . ?
C24B C23B H23B 123.5 . . ?
N19B C24B C23B 121(2) . . ?
N19B C24B N30B 114(2) . . ?
C23B C24B N30B 125(2) . . ?
C20B N25B N26B 123(2) . . ?
C29B N25B C20B 130(2) . . ?
C29B N25B N26B 107.1(8) . . ?
N25B N26B Fe1C 107.7(14) . . ?
C27B N26B Fe1C 144.2(15) . . ?
C27B N26B N25B 107.9(7) . . ?
N26B C27B H27B 125.3 . . ?
N26B C27B C28B 109.4(10) . . ?
C28B C27B H27B 125.3 . . ?
C27B C28B H28B 127.6 . . ?
C29B C28B C27B 104.8(11) . . ?
C29B C28B H28B 127.6 . . ?
N25B C29B C28B 110.0(10) . . ?
N25B C29B H29B 125.0 . . ?
C28B C29B H29B 125.0 . . ?
C24B N30B N31B 118.9(19) . . ?
C34B N30B C24B 133(2) . . ?
C34B N30B N31B 107.5(8) . . ?
N30B N31B Fe1C 115.4(16) . . ?
C32B N31B Fe1C 136.5(16) . . ?
C32B N31B N30B 108.1(7) . . ?
N31B C32B H32B 125.7 . . ?
N31B C32B C33B 108.7(10) . . ?
C33B C32B H32B 125.7 . . ?
C32B C33B C35B 121(3) . . ?
C34B C33B C32B 105.9(11) . . ?
C34B C33B C35B 133(2) . . ?
N30B C34B C33B 109.6(10) . . ?
N30B C34B H34B 125.2 . . ?
C33B C34B H34B 125.2 . . ?
C33B C35B H35D 109.5 . . ?
C33B C35B H35E 109.5 . . ?
C33B C35B H35F 109.5 . . ?
H35D C35B H35E 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
O37A Cl3A O39A 110.2(8) . . ?
O37A Cl3A O40A 106.0(8) . . ?
O38A Cl3A O37A 114.2(9) . . ?
O38A Cl3A O39A 104.7(10) . . ?
O38A Cl3A O40A 111.0(9) . . ?
O39A Cl3A O40A 110.9(8) . . ?
O38B Cl3B O37B 101.6(9) . . ?
O39B Cl3B O37B 110.6(10) . . ?
O39B Cl3B O38B 116.7(10) . . ?
O39B Cl3B O40B 109.3(10) . . ?
O40B Cl3B O37B 110.9(9) . . ?
O40B Cl3B O38B 107.5(10) . . ?
O42A Cl4A O43A 110.2(7) . . ?
O42A Cl4A O44A 111.6(8) . . ?
O42A Cl4A O45A 109.6(7) . . ?
O43A Cl4A O44A 110.4(7) . . ?
O43A Cl4A O45A 110.3(7) . . ?
O44A Cl4A O45A 104.6(7) . . ?
O42B Cl4B O45B 107.4(7) . . ?
O43B Cl4B O42B 111.7(7) . . ?
O43B Cl4B O45B 108.7(8) . . ?
O44B Cl4B O42B 109.9(8) . . ?
O44B Cl4B O43B 104.7(8) . . ?
O44B Cl4B O45B 114.5(8) . . ?

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
Fe1A N2A C3A C4A 173.6(7) . . . . ?
Fe1A N2A C3A N8A -5.3(10) . . . . ?
Fe1A N2A C7A C6A -174.2(7) . . . . ?
Fe1A N2A C7A N13A 6.5(10) . . . . ?
Fe1A N9A C10A C11A 168.3(11) . . . . ?
Fe1A N14A C15A C16A -172.0(9) . . . . ?
Fe1A N19A C20A C21A -177.7(6) . . . . ?
Fe1A N19A C20A N25A 3.8(9) . . . . ?
Fe1A N19A C24A C23A 176.0(6) . . . . ?
Fe1A N19A C24A N30A -4.7(9) . . . . ?
Fe1A N26A C27A C28A -171.7(9) . . . . ?
Fe1A N31A C32A C33A 171.0(10) . . . . ?
Fe1B N19A C20A C21A 167.1(6) . . . . ?
Fe1B N19A C20A N25A -11.4(9) . . . . ?
Fe1B N19A C24A C23A -168.3(5) . . . . ?
Fe1B N19A C24A N30A 11.0(8) . . . . ?
Fe1B N26A C27A C28A 167.5(8) . . . . ?
Fe1B N31A C32A C33A -168.4(9) . . . . ?
Fe1B N2B C3B C4B -178.0(12) . . . . ?
Fe1B N2B C3B N8B 3.0(19) . . . . ?
Fe1B N2B C7B C6B 177.6(13) . . . . ?
Fe1B N2B C7B N13B -7(2) . . . . ?
Fe1B N9B C10B C11B -177(3) . . . . ?
Fe1B N14B C15B C16B 174.9(16) . . . . ?
Fe1C N2A C3A C4A -173.6(7) . . . . ?
Fe1C N2A C3A N8A 7.5(10) . . . . ?
Fe1C N2A C7A C6A 172.6(7) . . . . ?
Fe1C N2A C7A N13A -6.7(10) . . . . ?
Fe1C N9A C10A C11A -174.2(12) . . . . ?
Fe1C N14A C15A C16A 171.9(10) . . . . ?
Fe1C N19B C20B C21B -175(2) . . . . ?
Fe1C N19B C20B N25B 3(5) . . . . ?
Fe1C N19B C24B C23B 178(3) . . . . ?
Fe1C N19B C24B N30B 1(3) . . . . ?
Fe1C N26B C27B C28B 171(3) . . . . ?
Fe1C N31B C32B C33B -172(3) . . . . ?
N2A Fe1A N19A Fe1B -63.7(14) . . . . ?
N2A Fe1A N19A C20A 178.1(15) . . . . ?
N2A Fe1A N19A C24A 2(2) . . . . ?
N2A Fe1A N26A Fe1B 77.0(7) . . . . ?
N2A Fe1A N26A N25A -174.3(6) . . . . ?
N2A Fe1A N26A C27A -0.3(13) . . . . ?
N2A C3A C4A C5A 0.0(13) . . . . ?
N2A C3A N8A N9A -2.2(12) . . . . ?
N2A C3A N8A C12A 178.4(10) . . . . ?
N2A C7A N13A N14A -3.7(11) . . . . ?
N2A C7A N13A C17A -177.9(10) . . . . ?
C3A N2A C7A C6A -2.0(13) . . . . ?
C3A N2A C7A N13A 178.7(8) . . . . ?
C3A C4A C5A C6A -0.2(13) . . . . ?
C3A N8A N9A Fe1A 8.2(11) . . . . ?
C3A N8A N9A Fe1C -3.3(11) . . . . ?
C3A N8A N9A C10A 179.7(11) . . . . ?
C3A N8A C12A C11A 179.7(10) . . . . ?
C4A C3A N8A N9A 178.9(9) . . . . ?
C4A C3A N8A C12A -0.5(16) . . . . ?
C4A C5A C6A C7A -0.7(13) . . . . ?
C5A C6A C7A N2A 1.8(12) . . . . ?
C5A C6A C7A N13A -179.1(8) . . . . ?
C6A C7A N13A N14A 177.1(9) . . . . ?
C6A C7A N13A C17A 2.9(16) . . . . ?
C7A N2A C3A C4A 1.1(13) . . . . ?
C7A N2A C3A N8A -177.8(8) . . . . ?
C7A N13A N14A Fe1A -0.2(10) . . . . ?
C7A N13A N14A Fe1C 10.7(10) . . . . ?
C7A N13A N14A C15A -173.4(9) . . . . ?
C7A N13A C17A C16A 173.3(10) . . . . ?
N8A C3A C4A C5A 178.8(8) . . . . ?
N8A N9A C10A C11A 0.9(16) . . . . ?
N9A Fe1A N19A Fe1B 20.3(10) . . . . ?
N9A Fe1A N19A C20A -97.9(6) . . . . ?
N9A Fe1A N19A C24A 85.8(7) . . . . ?
N9A Fe1A N26A Fe1B -4.4(6) . . . . ?
N9A Fe1A N26A N25A 104.3(6) . . . . ?
N9A Fe1A N26A C27A -81.7(12) . . . . ?
N9A Fe1C N2A Fe1A 79.4(18) . . . . ?
N9A Fe1C N2A C3A -7.6(7) . . . . ?
N9A Fe1C N2A C7A 177.7(8) . . . . ?
N9A N8A C12A C11A 0.3(12) . . . . ?
N9A C10A C11A C12A -0.7(16) . . . . ?
N9A C10A C11A C18A 177.0(13) . . . . ?
C10A C11A C12A N8A 0.2(14) . . . . ?
C12A N8A N9A Fe1A -172.2(7) . . . . ?
C12A N8A N9A Fe1C 176.2(7) . . . . ?
C12A N8A N9A C10A -0.7(13) . . . . ?
N13A N14A C15A C16A -1.8(14) . . . . ?
N14A Fe1A N19A Fe1B -149.1(12) . . . . ?
N14A Fe1A N19A C20A 92.7(6) . . . . ?
N14A Fe1A N19A C24A -83.6(7) . . . . ?
N14A Fe1A N26A Fe1B 156.8(7) . . . . ?
N14A Fe1A N26A N25A -94.5(6) . . . . ?
N14A Fe1A N26A C27A 79.5(13) . . . . ?
N14A Fe1C N2A Fe1A -88.4(19) . . . . ?
N14A Fe1C N2A C3A -175.4(8) . . . . ?
N14A Fe1C N2A C7A 9.9(7) . . . . ?
N14A N13A C17A C16A -1.4(12) . . . . ?
N14A C15A C16A C17A 0.9(15) . . . . ?
C15A C16A C17A N13A 0.3(14) . . . . ?
C17A N13A N14A Fe1A 175.2(7) . . . . ?
C17A N13A N14A Fe1C -173.9(7) . . . . ?
C17A N13A N14A C15A 2.0(12) . . . . ?
C18A C11A C12A N8A -177.2(13) . . . . ?
N19A Fe1A N26A Fe1B -101.9(7) . . . . ?
N19A Fe1A N26A N25A 6.8(6) . . . . ?
N19A Fe1A N26A C27A -179.2(12) . . . . ?
N19A C20A C21A C22A 2.1(11) . . . . ?
N19A C20A N25A N26A 1.7(11) . . . . ?
N19A C20A N25A C29A 177.8(11) . . . . ?
N19A C24A N30A N31A 1.2(10) . . . . ?
N19A C24A N30A C34A 176.6(8) . . . . ?
C20A N19A C24A C23A 0.0(11) . . . . ?
C20A N19A C24A N30A 179.3(6) . . . . ?
C20A C21A C22A C23A -2.0(11) . . . . ?
C20A N25A N26A Fe1A -6.6(10) . . . . ?
C20A N25A N26A Fe1B 8.2(10) . . . . ?
C20A N25A N26A C27A 177.2(9) . . . . ?
C20A N25A C29A C28A -179.2(10) . . . . ?
C21A C20A N25A N26A -176.7(7) . . . . ?
C21A C20A N25A C29A -0.6(16) . . . . ?
C21A C22A C23A C24A 1.0(11) . . . . ?
C22A C23A C24A N19A 0.1(10) . . . . ?
C22A C23A C24A N30A -179.1(7) . . . . ?
C23A C24A N30A N31A -179.5(8) . . . . ?
C23A C24A N30A C34A -4.1(13) . . . . ?
C24A N19A C20A C21A -1.2(11) . . . . ?
C24A N19A C20A N25A -179.7(7) . . . . ?
C24A N30A N31A Fe1A 1.7(9) . . . . ?
C24A N30A N31A Fe1B -12.2(9) . . . . ?
C24A N30A N31A C32A 177.2(8) . . . . ?
C24A N30A C34A C33A -175.3(8) . . . . ?
N25A C20A C21A C22A -179.6(8) . . . . ?
N25A N26A C27A C28A 2.5(11) . . . . ?
N26A Fe1A N19A Fe1B 112.0(12) . . . . ?
N26A Fe1A N19A C20A -6.3(6) . . . . ?
N26A Fe1A N19A C24A 177.5(7) . . . . ?
N26A N25A C29A C28A -2.9(12) . . . . ?
N26A C27A C28A C29A -4.1(12) . . . . ?
N26A C27A C28A C35A -178.5(9) . . . . ?
C27A C28A C29A N25A 4.2(12) . . . . ?
C29A N25A N26A Fe1A 176.4(8) . . . . ?
C29A N25A N26A Fe1B -168.7(7) . . . . ?
C29A N25A N26A C27A 0.2(11) . . . . ?
N30A N31A C32A C33A -1.7(13) . . . . ?
N31A Fe1A N19A Fe1B -61.1(10) . . . . ?
N31A Fe1A N19A C20A -179.3(6) . . . . ?
N31A Fe1A N19A C24A 4.4(7) . . . . ?
N31A Fe1A N26A Fe1B -79.3(16) . . . . ?
N31A Fe1A N26A N25A 29.4(18) . . . . ?
N31A Fe1A N26A C27A -156.6(14) . . . . ?
N31A N30A C34A C33A 0.4(9) . . . . ?
N31A C32A C33A C34A 2.0(13) . . . . ?
C32A C33A C34A N30A -1.4(11) . . . . ?
C34A N30A N31A Fe1A -174.7(6) . . . . ?
C34A N30A N31A Fe1B 171.4(6) . . . . ?
C34A N30A N31A C32A 0.8(11) . . . . ?
C35A C28A C29A N25A 178.2(10) . . . . ?
N2B Fe1B N9B N8B 2.8(16) . . . . ?
N2B Fe1B N9B C10B 178(4) . . . . ?
N2B C3B C4B C5B 3(2) . . . . ?
N2B C3B N8B N9B -1(2) . . . . ?
N2B C3B N8B C12B 178.9(19) . . . . ?
N2B C7B N13B N14B 1(2) . . . . ?
N2B C7B N13B C17B -179.7(16) . . . . ?
C3B N2B C7B C6B 5(3) . . . . ?
C3B N2B C7B N13B -179.5(15) . . . . ?
C3B C4B C5B C6B -1(3) . . . . ?
C3B N8B N9B Fe1B -2(2) . . . . ?
C3B N8B N9B C10B -179(2) . . . . ?
C3B N8B C12B C11B -180(2) . . . . ?
C4B C3B N8B N9B -179.6(17) . . . . ?
C4B C3B N8B C12B 0(3) . . . . ?
C4B C5B C6B C7B 1(3) . . . . ?
C5B C6B C7B N2B -3(2) . . . . ?
C5B C6B C7B N13B -178.2(16) . . . . ?
C6B C7B N13B N14B 176.6(15) . . . . ?
C6B C7B N13B C17B -4(3) . . . . ?
C7B N2B C3B C4B -5(2) . . . . ?
C7B N2B C3B N8B 176.5(14) . . . . ?
C7B N13B N14B Fe1B 4.1(17) . . . . ?
C7B N13B N14B C15B -178.2(17) . . . . ?
C7B N13B C17B C16B 178.7(19) . . . . ?
N8B C3B C4B C5B -178.4(15) . . . . ?
N8B N9B C10B C11B -3(4) . . . . ?
N9B Fe1B N2B C3B -3.3(14) . . . . ?
N9B Fe1B N2B C7B -176.5(16) . . . . ?
N9B N8B C12B C11B 0(2) . . . . ?
N9B C10B C11B C12B 2(4) . . . . ?
C10B C11B C12B N8B -1(3) . . . . ?
C12B N8B N9B Fe1B 178.4(14) . . . . ?
C12B N8B N9B C10B 2(3) . . . . ?
N13B N14B C15B C16B -2(2) . . . . ?
N14B Fe1B N2B C3B -179.9(13) . . . . ?
N14B Fe1B N2B C7B 6.9(13) . . . . ?
N14B Fe1B N9B N8B 13(4) . . . . ?
N14B Fe1B N9B C10B -172(3) . . . . ?
N14B N13B C17B C16B -1.7(19) . . . . ?
N14B C15B C16B C17B 1(2) . . . . ?
N14B C15B C16B C18B -178.8(19) . . . . ?
C15B C16B C17B N13B 1(2) . . . . ?
C17B N13B N14B Fe1B -175.6(10) . . . . ?
C17B N13B N14B C15B 2.2(19) . . . . ?
C18B C16B C17B N13B -179.8(17) . . . . ?
N19B Fe1C N31B N30B 1(2) . . . . ?
N19B Fe1C N31B C32B 178(4) . . . . ?
N19B C20B C21B C22B -3(5) . . . . ?
N19B C20B N25B N26B 0(5) . . . . ?
N19B C20B N25B C29B 176(4) . . . . ?
N19B C24B N30B N31B -1(5) . . . . ?
N19B C24B N30B C34B -171(4) . . . . ?
C20B N19B C24B C23B 0(5) . . . . ?
C20B N19B C24B N30B -176(3) . . . . ?
C20B C21B C22B C23B 1(5) . . . . ?
C20B N25B N26B Fe1C -2(4) . . . . ?
C20B N25B N26B C27B 174(4) . . . . ?
C20B N25B C29B C28B -169(4) . . . . ?
C21B C20B N25B N26B 178(3) . . . . ?
C21B C20B N25B C29B -6(7) . . . . ?
C21B C22B C23B C24B 0(6) . . . . ?
C22B C23B C24B N19B -1(5) . . . . ?
C22B C23B C24B N30B 175(3) . . . . ?
C23B C24B N30B N31B -177(3) . . . . ?
C23B C24B N30B C34B 12(7) . . . . ?
C24B N19B C20B C21B 2(6) . . . . ?
C24B N19B C20B N25B -180(3) . . . . ?
C24B N30B N31B Fe1C -1(4) . . . . ?
C24B N30B N31B C32B -178(3) . . . . ?
C24B N30B C34B C33B 175(4) . . . . ?
N25B C20B C21B C22B 180(3) . . . . ?
N25B N26B C27B C28B -3(5) . . . . ?
N26B Fe1C N31B N30B 3(5) . . . . ?
N26B Fe1C N31B C32B 179(3) . . . . ?
N26B N25B C29B C28B 7(5) . . . . ?
N26B C27B C28B C29B 7(5) . . . . ?
C27B C28B C29B N25B -9(5) . . . . ?
C29B N25B N26B Fe1C -179(3) . . . . ?
C29B N25B N26B C27B -3(5) . . . . ?
N30B N31B C32B C33B 5(4) . . . . ?
N31B N30B C34B C33B 3(5) . . . . ?
N31B C32B C33B C34B -3(5) . . . . ?
N31B C32B C33B C35B 173(3) . . . . ?
C32B C33B C34B N30B 0(5) . . . . ?
C34B N30B N31B Fe1C 172(3) . . . . ?
C34B N30B N31B C32B -5(4) . . . . ?
C35B C33B C34B N30B -176(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: nitromethane/diethyl ether'
_exptl_crystal_preparation       'Magnetic properties'
