# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2023

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

data_gz1135rev_sq
_database_code_depnum_ccdc_archive 'CCDC 2175907'
loop_
_audit_author_name
_audit_author_address
'Michelle C. Neary'
;Hunter College, City University of New York
United States of America
;
_audit_update_record             
;
2023-01-04 deposited with the CCDC.	2023-01-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C80 H56 Cl2 Fe3 N16, 2(Cl6 Fe2 O), 6(C H4 O), 6(H2 O)'
_chemical_formula_sum            'C86 H92 Cl14 Fe7 N16 O14'
_chemical_formula_weight         2461.00

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   15.759(2)
_cell_length_b                   44.011(6)
_cell_length_c                   17.302(3)
_cell_angle_alpha                90
_cell_angle_beta                 108.840(8)
_cell_angle_gamma                90
_cell_volume                     11357(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    9232
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      28.62

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_F_000             5008
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.530
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    1.259
_shelx_estimated_absorpt_T_min   0.555
_shelx_estimated_absorpt_T_max   0.843
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6121
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            201893
_diffrn_reflns_av_unetI/netI     0.0684
_diffrn_reflns_av_R_equivalents  0.1261
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.327
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             20069
_reflns_number_gt                16166
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0352P)²+483.4871P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         20069
_refine_ls_number_parameters     1245
_refine_ls_number_restraints     2705
_refine_ls_R_factor_all          0.1533
_refine_ls_R_factor_gt           0.1335
_refine_ls_wR_factor_ref         0.3157
_refine_ls_wR_factor_gt          0.3060
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 559 185 ' '
2 0.046 0.156 0.786 11 3 ' '
3 0.500 0.500 1.000 559 185 ' '
4 0.178 0.584 0.733 6 3 ' '
5 0.322 0.084 0.767 6 3 ' '
6 0.454 0.656 0.714 11 4 ' '
7 0.546 0.344 0.286 11 3 ' '
8 0.677 0.916 0.233 6 3 ' '
9 0.822 0.416 0.267 6 3 ' '
10 0.954 0.844 0.214 11 4 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
; 
The unit cell contains an additional amount of unknown solvent
that has been treated as a diffuse contribution to the overall 
scattering without specific atom positions by SQUEEZE/PLATON. 
See: (a) A.L.Spek (2005) PLATON, A Multipurpose Crystallographic 
Tool, Utrecht University, Utrecht, The Netherlands. 
(b) A.L.Spek, J.Appl.Cryst. 2003, 36, 7-13. 
;

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 -0.21587(12) 0.50390(4) 0.73205(11) 0.0168(4) Uani 1 1 d . U . . .
Fe2 Fe -0.17874(10) 0.25145(3) 0.70803(9) 0.0075(3) Uani 1 1 d . U . . .
Fe3 Fe 0.57040(10) 0.25939(3) 0.95739(9) 0.0086(3) Uani 1 1 d . U . . .
Fe4 Fe 0.56909(17) 0.63827(6) 0.47215(17) 0.0508(7) Uani 1 1 d . U . . .
Fe5 Fe 0.47291(16) 0.58477(5) 0.56567(14) 0.0377(5) Uani 1 1 d . U . . .
Fe6 Fe 0.14465(12) 0.37742(4) 0.91539(11) 0.0198(4) Uani 1 1 d . U . . .
Fe7 Fe -0.01577(12) 0.38756(4) 1.00666(11) 0.0190(4) Uani 1 1 d . U . . .
O1 O 0.5394(8) 0.6120(3) 0.5333(7) 0.048(3) Uani 1 1 d . U . . .
O2 O 0.0734(6) 0.39332(19) 0.9650(6) 0.028(2) Uani 1 1 d . U . . .
Cl1 Cl -0.17693(17) 0.25266(6) 0.84667(16) 0.0129(5) Uani 1 1 d . U . . .
Cl2 Cl -0.18541(17) 0.25287(6) 0.56664(16) 0.0126(5) Uani 1 1 d . U . . .
Cl3 Cl 0.4794(4) 0.67740(15) 0.4506(8) 0.157(5) Uani 1 1 d . U . . .
Cl4 Cl 0.5609(5) 0.61564(13) 0.3524(3) 0.090(2) Uani 1 1 d . U . . .
Cl5 Cl 0.7092(3) 0.65322(10) 0.5237(3) 0.0458(10) Uani 1 1 d . U . . .
Cl6 Cl 0.4964(3) 0.53841(10) 0.5324(3) 0.0554(12) Uani 1 1 d . U . . .
Cl7 Cl 0.3266(3) 0.59379(12) 0.5044(3) 0.0552(12) Uani 1 1 d . U . . .
Cl8 Cl 0.4990(3) 0.58754(11) 0.7003(3) 0.0504(11) Uani 1 1 d . U . . .
Cl9 Cl 0.1086(2) 0.39100(8) 0.7845(2) 0.0309(8) Uani 1 1 d . U . . .
Cl10 Cl 0.2851(2) 0.39252(8) 0.9786(2) 0.0291(7) Uani 1 1 d . U . . .
Cl11 Cl 0.1369(2) 0.32718(7) 0.9188(2) 0.0325(8) Uani 1 1 d . U . . .
Cl12 Cl 0.0019(3) 0.41495(9) 1.1189(2) 0.0381(9) Uani 1 1 d . U . . .
Cl13 Cl -0.1468(2) 0.40062(7) 0.9178(2) 0.0306(8) Uani 1 1 d . U . . .
Cl14 Cl -0.0188(2) 0.33899(8) 1.0379(2) 0.0331(8) Uani 1 1 d . U . . .
N1 N -0.2586(7) 0.5166(2) 0.6154(7) 0.022(2) Uani 1 1 d . U . . .
N2 N -0.2289(6) 0.5455(2) 0.7470(6) 0.0151(18) Uani 1 1 d . U . . .
N3 N -0.1773(6) 0.5049(2) 0.8533(7) 0.0174(19) Uani 1 1 d . U . . .
N4 N -0.3143(6) 0.7009(2) 0.7940(6) 0.0127(18) Uani 1 1 d . U . . .
N5 N -0.0905(7) 0.5016(2) 0.7327(6) 0.022(2) Uani 1 1 d . U . . .
N6 N -0.2080(7) 0.4616(2) 0.7187(6) 0.0154(18) Uani 1 1 d . U . . .
N7 N -0.3369(7) 0.4927(2) 0.7280(6) 0.0176(19) Uani 1 1 d . U . . .
N8 N -0.1767(6) 0.3021(2) 0.7061(5) 0.0119(18) Uani 1 1 d . U . . .
N9 N 0.5306(6) 0.2916(2) 1.0191(6) 0.0106(12) Uani 1 1 d . U . . .
N10 N 0.4455(6) 0.2586(2) 0.9007(5) 0.0093(11) Uani 1 1 d . U . . .
N11 N 0.5696(6) 0.2281(2) 0.8735(6) 0.0106(12) Uani 1 1 d . U . . .
N12 N -0.0241(6) 0.2469(2) 0.7534(5) 0.0114(18) Uani 1 1 d . U . . .
N13 N 0.5723(6) 0.2258(2) 1.0331(6) 0.0110(12) Uani 1 1 d . U . . .
N14 N 0.6937(6) 0.2579(2) 1.0137(5) 0.0093(11) Uani 1 1 d . U . . .
N15 N 0.6093(6) 0.2934(2) 0.9012(6) 0.0110(12) Uani 1 1 d . U . . .
N16 N 1.1659(6) 0.2460(2) 1.1638(5) 0.0076(17) Uani 1 1 d . U . . .
C1 C -0.2741(10) 0.4994(3) 0.5495(9) 0.029(3) Uani 1 1 d . U . . .
H1A H -0.264812 0.478164 0.556828 0.035 Uiso 1 1 calc R U . . .
C2 C -0.3034(12) 0.5108(3) 0.4695(10) 0.041(4) Uani 1 1 d . U . . .
H2A H -0.317666 0.497479 0.423781 0.049 Uiso 1 1 calc R U . . .
C3 C -0.3109(12) 0.5419(4) 0.4594(10) 0.040(3) Uani 1 1 d . U . . .
H3A H -0.329638 0.550576 0.406312 0.048 Uiso 1 1 calc R U . . .
C4 C -0.2902(10) 0.5604(3) 0.5292(8) 0.030(3) Uani 1 1 d . U . . .
H4A H -0.290764 0.581880 0.523820 0.036 Uiso 1 1 calc R U . . .
C5 C -0.2691(8) 0.5474(3) 0.6052(8) 0.020(2) Uani 1 1 d . U . . .
C6 C -0.2552(8) 0.5643(3) 0.6814(7) 0.016(2) Uani 1 1 d . U . . .
C7 C -0.2722(8) 0.5945(3) 0.6913(7) 0.017(2) Uani 1 1 d . U . . .
H7A H -0.289974 0.607588 0.645102 0.020 Uiso 1 1 calc R U . . .
C8 C -0.2636(8) 0.6061(3) 0.7685(7) 0.016(2) Uani 1 1 d . U . . .
C9 C -0.2326(8) 0.5863(3) 0.8352(7) 0.014(2) Uani 1 1 d . U . . .
H9A H -0.223625 0.593563 0.888944 0.017 Uiso 1 1 calc R U . . .
C10 C -0.2151(8) 0.5566(3) 0.8228(7) 0.015(2) Uani 1 1 d . U . . .
C11 C -0.1807(7) 0.5325(3) 0.8855(8) 0.015(2) Uani 1 1 d . U . . .
C12 C -0.1548(10) 0.5373(3) 0.9696(9) 0.030(3) Uani 1 1 d . U . . .
H12A H -0.158589 0.556905 0.991001 0.036 Uiso 1 1 calc R U . . .
C13 C -0.1243(10) 0.5134(3) 1.0201(9) 0.033(3) Uani 1 1 d . U . . .
H13A H -0.106553 0.516159 1.077540 0.040 Uiso 1 1 calc R U . . .
C14 C -0.1189(10) 0.4848(3) 0.9881(9) 0.030(3) Uani 1 1 d . U . . .
H14A H -0.096895 0.467829 1.022916 0.036 Uiso 1 1 calc R U . . .
C15 C -0.1461(9) 0.4817(3) 0.9056(8) 0.022(2) Uani 1 1 d . U . . .
H15A H -0.142961 0.462149 0.883526 0.026 Uiso 1 1 calc R U . . .
C16 C -0.2832(8) 0.6382(3) 0.7788(7) 0.016(2) Uani 1 1 d . U . . .
C17 C -0.2383(8) 0.6545(3) 0.8501(7) 0.017(2) Uani 1 1 d . U . . .
H17A H -0.196703 0.644527 0.895309 0.020 Uiso 1 1 calc R U . . .
C18 C -0.2554(8) 0.6850(2) 0.8535(7) 0.012(2) Uani 1 1 d . U . . .
H18A H -0.223001 0.695575 0.901877 0.015 Uiso 1 1 calc R U . . .
C19 C -0.3608(8) 0.6847(3) 0.7258(7) 0.015(2) Uani 1 1 d . U . . .
H19A H -0.404107 0.695187 0.682925 0.018 Uiso 1 1 calc R U . . .
C20 C -0.3488(8) 0.6546(3) 0.7156(8) 0.017(2) Uani 1 1 d . U . . .
H20A H -0.383434 0.644476 0.667160 0.021 Uiso 1 1 calc R U . . .
C21 C -0.0348(9) 0.5254(3) 0.7373(9) 0.028(3) Uani 1 1 d . U . . .
H21A H -0.055283 0.545384 0.742300 0.033 Uiso 1 1 calc R U . . .
C22 C 0.0511(11) 0.5214(4) 0.7348(12) 0.047(4) Uani 1 1 d . U . . .
H22A H 0.089229 0.538368 0.737860 0.056 Uiso 1 1 calc R U . . .
C23 C 0.0812(10) 0.4921(3) 0.7277(11) 0.040(4) Uani 1 1 d . U . . .
H23A H 0.140566 0.488861 0.727215 0.048 Uiso 1 1 calc R U . . .
C24 C 0.0238(9) 0.4680(3) 0.7214(11) 0.037(3) Uani 1 1 d . U . . .
H24A H 0.042384 0.448026 0.714036 0.044 Uiso 1 1 calc R U . . .
C25 C -0.0608(8) 0.4731(3) 0.7258(8) 0.022(2) Uani 1 1 d . U . . .
C26 C -0.1294(8) 0.4492(3) 0.7179(8) 0.018(2) Uani 1 1 d . U . . .
C27 C -0.1193(8) 0.4183(3) 0.7144(8) 0.019(2) Uani 1 1 d . U . . .
H27A H -0.063428 0.409723 0.716190 0.023 Uiso 1 1 calc R U . . .
C28 C -0.1949(8) 0.3994(3) 0.7081(8) 0.019(2) Uani 1 1 d . U . . .
C29 C -0.2754(8) 0.4128(3) 0.7047(7) 0.018(2) Uani 1 1 d . U . . .
H29A H -0.327333 0.400688 0.696779 0.021 Uiso 1 1 calc R U . . .
C30 C -0.2801(8) 0.4440(3) 0.7129(7) 0.017(2) Uani 1 1 d . U . . .
C31 C -0.3563(9) 0.4623(3) 0.7185(8) 0.023(2) Uani 1 1 d . U . . .
C32 C -0.4360(9) 0.4501(3) 0.7166(9) 0.027(3) Uani 1 1 d . U . . .
H32A H -0.445707 0.428824 0.710977 0.033 Uiso 1 1 calc R U . . .
C33 C -0.5041(10) 0.4697(3) 0.7233(10) 0.038(3) Uani 1 1 d . U . . .
H33A H -0.560220 0.461756 0.722973 0.045 Uiso 1 1 calc R U . . .
C34 C -0.4881(9) 0.5007(3) 0.7302(10) 0.037(3) Uani 1 1 d . U . . .
H34A H -0.533834 0.514286 0.732841 0.045 Uiso 1 1 calc R U . . .
C35 C -0.4050(9) 0.5115(3) 0.7333(8) 0.024(3) Uani 1 1 d . U . . .
H35A H -0.394140 0.532733 0.739192 0.029 Uiso 1 1 calc R U . . .
C36 C -0.1863(8) 0.3663(3) 0.7052(8) 0.018(2) Uani 1 1 d . U . . .
C37 C -0.1134(8) 0.3507(3) 0.7593(8) 0.019(2) Uani 1 1 d . U . . .
H37A H -0.064974 0.361712 0.795575 0.022 Uiso 1 1 calc R U . . .
C38 C -0.1124(8) 0.3194(3) 0.7595(8) 0.018(2) Uani 1 1 d . U . . .
H38A H -0.064379 0.309290 0.798938 0.022 Uiso 1 1 calc R U . . .
C39 C -0.2429(8) 0.3173(3) 0.6537(7) 0.018(2) Uani 1 1 d . U . . .
H39A H -0.288028 0.305720 0.615266 0.022 Uiso 1 1 calc R U . . .
C40 C -0.2523(9) 0.3485(3) 0.6499(8) 0.022(3) Uani 1 1 d . U . . .
H40A H -0.302291 0.357795 0.610607 0.026 Uiso 1 1 calc R U . . .
C41 C 0.5839(8) 0.3099(3) 1.0769(7) 0.016(2) Uani 1 1 d . U . . .
H41A H 0.646893 0.306676 1.094166 0.019 Uiso 1 1 calc R U . . .
C42 C 0.5502(8) 0.3335(3) 1.1125(8) 0.019(2) Uani 1 1 d . U . . .
H42A H 0.589034 0.345685 1.154413 0.022 Uiso 1 1 calc R U . . .
C43 C 0.4583(8) 0.3385(3) 1.0850(8) 0.021(3) Uani 1 1 d . U . . .
H43A H 0.433350 0.354545 1.107601 0.025 Uiso 1 1 calc R U . . .
C44 C 0.4035(8) 0.3202(3) 1.0247(7) 0.015(2) Uani 1 1 d . U . . .
H44A H 0.340433 0.323156 1.006470 0.018 Uiso 1 1 calc R U . . .
C45 C 0.4411(7) 0.2975(2) 0.9910(7) 0.012(2) Uani 1 1 d . U . . .
C46 C 0.3924(7) 0.2773(2) 0.9247(7) 0.0115(19) Uani 1 1 d . U . . .
C47 C 0.3011(7) 0.2748(3) 0.8923(6) 0.012(2) Uani 1 1 d . U . . .
H47A H 0.263640 0.288102 0.910110 0.014 Uiso 1 1 calc R U . . .
C48 C 0.2622(7) 0.2524(3) 0.8321(6) 0.012(2) Uani 1 1 d . U . . .
C49 C 0.3195(7) 0.2340(3) 0.8067(7) 0.014(2) Uani 1 1 d . U . . .
H49A H 0.295992 0.219213 0.765263 0.017 Uiso 1 1 calc R U . . .
C50 C 0.4113(7) 0.2373(3) 0.8424(7) 0.011(2) Uani 1 1 d . U . . .
C51 C 0.4852(7) 0.2199(3) 0.8253(7) 0.011(2) Uani 1 1 d . U . . .
C52 C 0.4707(8) 0.1979(3) 0.7646(7) 0.016(2) Uani 1 1 d . U . . .
H52A H 0.411721 0.192794 0.731236 0.020 Uiso 1 1 calc R U . . .
C53 C 0.5457(8) 0.1836(3) 0.7541(8) 0.019(2) Uani 1 1 d . U . . .
H53A H 0.538447 0.168421 0.713280 0.022 Uiso 1 1 calc R U . . .
C54 C 0.6290(7) 0.1917(3) 0.8033(7) 0.0159(16) Uani 1 1 d . U . . .
H54A H 0.680440 0.182105 0.797017 0.019 Uiso 1 1 calc R U . . .
C55 C 0.6390(8) 0.2137(3) 0.8622(7) 0.0159(16) Uani 1 1 d . U . . .
H55A H 0.697766 0.218878 0.896026 0.019 Uiso 1 1 calc R U . . .
C56 C 0.1632(7) 0.2488(3) 0.8039(7) 0.011(2) Uani 1 1 d . U . . .
C57 C 0.1158(7) 0.2544(3) 0.8596(7) 0.014(2) Uani 1 1 d . U . . .
H57A H 0.146701 0.259160 0.915200 0.017 Uiso 1 1 calc R U . . .
C58 C 0.0233(7) 0.2528(3) 0.8306(7) 0.013(2) Uani 1 1 d . U . . .
H58A H -0.008406 0.256035 0.868145 0.016 Uiso 1 1 calc R U . . .
C59 C 0.0210(7) 0.2402(3) 0.7022(7) 0.014(2) Uani 1 1 d . U . . .
H59A H -0.011911 0.235161 0.647270 0.017 Uiso 1 1 calc R U . . .
C60 C 0.1143(8) 0.2403(3) 0.7261(7) 0.017(2) Uani 1 1 d . U . . .
H60A H 0.143913 0.234434 0.688517 0.021 Uiso 1 1 calc R U . . .
C61 C 0.5010(8) 0.2117(3) 1.0442(7) 0.017(2) Uani 1 1 d . U . . .
H61A H 0.442413 0.217803 1.012006 0.020 Uiso 1 1 calc R U . . .
C62 C 0.5098(8) 0.1888(3) 1.1000(8) 0.022(3) Uani 1 1 d . U . . .
H62A H 0.457756 0.179444 1.105716 0.027 Uiso 1 1 calc R U . . .
C63 C 0.5946(9) 0.1791(3) 1.1486(9) 0.026(3) Uani 1 1 d . U . . .
H63A H 0.601819 0.163309 1.187691 0.031 Uiso 1 1 calc R U . . .
C64 C 0.6686(8) 0.1937(3) 1.1370(9) 0.024(3) Uani 1 1 d . U . . .
H64A H 0.727496 0.187295 1.167348 0.029 Uiso 1 1 calc R U . . .
C65 C 0.6566(7) 0.2173(3) 1.0820(7) 0.013(2) Uani 1 1 d . U . . .
C66 C 0.7286(7) 0.2356(3) 1.0691(7) 0.013(2) Uani 1 1 d . U . . .
C67 C 0.8208(7) 0.2315(3) 1.1041(7) 0.013(2) Uani 1 1 d . U . . .
H67A H 0.844148 0.215455 1.141607 0.015 Uiso 1 1 calc R U . . .
C68 C 0.8782(7) 0.2516(3) 1.0825(6) 0.0112(14) Uani 1 1 d . U . . .
C69 C 0.8416(7) 0.2759(2) 1.0294(7) 0.011(2) Uani 1 1 d . U . . .
H69A H 0.879308 0.290743 1.017400 0.013 Uiso 1 1 calc R U . . .
C70 C 0.7487(7) 0.2776(2) 0.9946(6) 0.0083(19) Uani 1 1 d . U . . .
C71 C 0.6989(7) 0.2995(3) 0.9306(6) 0.011(2) Uani 1 1 d . U . . .
C72 C 0.7353(8) 0.3243(3) 0.9043(7) 0.017(2) Uani 1 1 d . U . . .
H72A H 0.797625 0.328414 0.927047 0.021 Uiso 1 1 calc R U . . .
C73 C 0.6808(8) 0.3431(3) 0.8446(8) 0.022(3) Uani 1 1 d . U . . .
H73A H 0.705626 0.359816 0.824632 0.027 Uiso 1 1 calc R U . . .
C74 C 0.5906(8) 0.3372(3) 0.8145(8) 0.022(3) Uani 1 1 d . U . . .
H74A H 0.551945 0.349849 0.773542 0.027 Uiso 1 1 calc R U . . .
C75 C 0.5566(7) 0.3124(3) 0.8454(7) 0.011(2) Uani 1 1 d . U . . .
H75A H 0.493799 0.308792 0.826154 0.014 Uiso 1 1 calc R U . . .
C76 C 0.9768(7) 0.2485(3) 1.1111(7) 0.0112(14) Uani 1 1 d . U . . .
C77 C 1.0258(8) 0.2368(3) 1.1888(7) 0.014(2) Uani 1 1 d . U . . .
H77A H 0.996026 0.229589 1.224986 0.017 Uiso 1 1 calc R U . . .
C78 C 1.1178(7) 0.2360(3) 1.2106(7) 0.014(2) Uani 1 1 d . U . . .
H78A H 1.149924 0.227780 1.262587 0.017 Uiso 1 1 calc R U . . .
C79 C 1.1171(8) 0.2559(2) 1.0870(7) 0.013(2) Uani 1 1 d . U . . .
H79A H 1.148278 0.261956 1.050792 0.015 Uiso 1 1 calc R U . . .
C80 C 1.0263(7) 0.2574(3) 1.0608(7) 0.012(2) Uani 1 1 d . U . . .
H80A H 0.995638 0.264595 1.007290 0.015 Uiso 1 1 calc R U . . .
O101 O 0.3622(7) 0.3342(3) 0.7420(7) 0.046(2) Uani 1 1 d D U . . .
H101 H 0.385103 0.345335 0.714525 0.055 Uiso 1 1 calc R U . . .
C101 C 0.3420(11) 0.3519(4) 0.8020(8) 0.049(4) Uani 1 1 d D U . . .
H10A H 0.304849 0.340038 0.826607 0.073 Uiso 1 1 calc R U . . .
H10B H 0.309456 0.370228 0.776562 0.073 Uiso 1 1 calc R U . . .
H10C H 0.397864 0.357762 0.844297 0.073 Uiso 1 1 calc R U . . .
O102 O 0.7729(7) 0.3342(2) 1.1904(7) 0.046(2) Uani 1 1 d D U . . .
H102 H 0.772316 0.341430 1.235206 0.068 Uiso 1 1 calc R U . . .
C102 C 0.7938(14) 0.3575(4) 1.1432(11) 0.073(6) Uani 1 1 d D U . . .
H10D H 0.765615 0.376501 1.151462 0.109 Uiso 1 1 calc R U . . .
H10E H 0.771204 0.351849 1.085284 0.109 Uiso 1 1 calc R U . . .
H10F H 0.858918 0.360159 1.159982 0.109 Uiso 1 1 calc R U . . .
O103 O -0.7110(8) 0.4609(3) 0.7413(7) 0.058(3) Uani 1 1 d D U . . .
H103 H -0.709990 0.479953 0.743059 0.087 Uiso 1 1 calc DR U . . .
C103 C -0.6906(18) 0.4492(6) 0.8214(9) 0.095(8) Uani 1 1 d D U . . .
H10G H -0.629293 0.454947 0.853579 0.142 Uiso 1 1 calc R U . . .
H10H H -0.695697 0.426995 0.819104 0.142 Uiso 1 1 calc R U . . .
H10I H -0.732690 0.457538 0.846985 0.142 Uiso 1 1 calc R U . . .
O104 O -0.1590(11) 0.5695(3) 0.3744(9) 0.072(4) Uani 1 1 d D U . . .
H104 H -0.198579 0.563396 0.331936 0.086 Uiso 1 1 calc R U . . .
C104 C -0.1787(19) 0.5996(3) 0.3918(15) 0.093(8) Uani 1 1 d D U . . .
H10J H -0.234749 0.599787 0.404783 0.139 Uiso 1 1 calc R U . . .
H10K H -0.185060 0.612468 0.344034 0.139 Uiso 1 1 calc R U . . .
H10L H -0.129835 0.607326 0.438493 0.139 Uiso 1 1 calc R U . . .
O105 O -0.0230(11) 0.5856(3) 0.6269(11) 0.096(6) Uani 1 1 d D U . . .
H105 H 0.025501 0.589428 0.618600 0.115 Uiso 1 1 calc DR U . . .
C105 C -0.0630(16) 0.6130(4) 0.6401(18) 0.098(9) Uani 1 1 d D U . . .
H10M H -0.048355 0.616508 0.698909 0.147 Uiso 1 1 calc R U . . .
H10N H -0.128173 0.611662 0.614860 0.147 Uiso 1 1 calc R U . . .
H10O H -0.040064 0.629917 0.615669 0.147 Uiso 1 1 calc R U . . .
O106 O 0.1135(19) 0.6049(5) 0.5686(14) 0.37(3) Uani 1 1 d D U . . .
H106 H 0.107650 0.618133 0.601378 0.443 Uiso 1 1 calc DR U . . .
C106 C 0.068(3) 0.6143(12) 0.4877(15) 0.35(3) Uani 1 1 d D U . . .
H10P H 0.021763 0.629082 0.487674 0.522 Uiso 1 1 calc R U . . .
H10Q H 0.040557 0.596670 0.454537 0.522 Uiso 1 1 calc R U . . .
H10R H 0.111164 0.623729 0.464670 0.522 Uiso 1 1 calc R U . . .
O107 O -0.7001(11) 0.5238(4) 0.7438(13) 0.104(6) Uani 1 1 d D U . . .
H7B H -0.706(10) 0.5400(14) 0.7677(17) 0.124 Uiso 1 1 d D U . . .
H7C H -0.648(3) 0.5176(7) 0.769(10) 0.124 Uiso 1 1 d D U . . .
O108 O -0.0679(16) 0.5390(4) 0.5105(15) 0.110(7) Uani 1 1 d D U . . .
H8A H -0.08(2) 0.554(3) 0.480(11) 0.131 Uiso 1 1 d D U . . .
H8B H -0.04(2) 0.546(5) 0.558(6) 0.131 Uiso 1 1 d D U . . .
O109 O -0.7687(15) 0.5556(4) 0.6108(15) 0.123(8) Uani 1 1 d D U . . .
H9B H -0.77(2) 0.5736(13) 0.628(7) 0.147 Uiso 1 1 d D U . . .
H9C H -0.744(19) 0.545(3) 0.6525(19) 0.147 Uiso 1 1 d D U . . .
O110 O -0.9055(14) 0.5235(6) 0.4903(16) 0.113(7) Uani 1 1 d D U . . .
H10S H -0.923(16) 0.541(2) 0.48(2) 0.136 Uiso 1 1 d D U . . .
H10T H -0.948(11) 0.514(5) 0.499(19) 0.136 Uiso 1 1 d D U . . .
O111 O 0.1748(14) 0.6583(6) 0.6403(12) 0.26(2) Uani 1 1 d D U . . .
H11A H 0.1517(15) 0.6574(5) 0.5893(12) 0.312 Uiso 1 1 d D U . . .
H11B H 0.2301(13) 0.6556(9) 0.6499(16) 0.312 Uiso 1 1 d D U . . .
O112 O 0.2843(15) 0.6829(7) 0.5646(13) 0.36(3) Uani 1 1 d D U . . .
H12B H 0.317(2) 0.6738(14) 0.606(2) 0.429 Uiso 1 1 d D U . . .
H12C H 0.2352(13) 0.6858(6) 0.5729(19) 0.429 Uiso 1 1 d D U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N2 1.869(10) . ?
Fe1 N6 1.885(9) . ?
Fe1 N7 1.949(11) . ?
Fe1 N5 1.976(11) . ?
Fe1 N3 1.987(11) . ?
Fe1 N1 1.991(11) . ?
Fe2 N4 2.226(9) 2_446 ?
Fe2 N8 2.231(9) . ?
Fe2 N12 2.316(9) . ?
Fe2 N16 2.320(9) 4_465 ?
Fe2 Cl1 2.390(3) . ?
Fe2 Cl2 2.415(3) . ?
Fe3 N14 1.873(9) . ?
Fe3 N10 1.895(9) . ?
Fe3 N13 1.969(9) . ?
Fe3 N15 1.986(9) . ?
Fe3 N9 1.994(9) . ?
Fe3 N11 1.998(10) . ?
Fe4 O1 1.730(12) . ?
Fe4 Cl3 2.182(7) . ?
Fe4 Cl5 2.198(5) . ?
Fe4 Cl4 2.264(7) . ?
Fe5 O1 1.797(12) . ?
Fe5 Cl6 2.184(5) . ?
Fe5 Cl8 2.235(5) . ?
Fe5 Cl7 2.240(5) . ?
Fe6 O2 1.763(9) . ?
Fe6 Cl11 2.217(4) . ?
Fe6 Cl10 2.229(4) . ?
Fe6 Cl9 2.231(4) . ?
Fe7 O2 1.793(9) . ?
Fe7 Cl14 2.210(4) . ?
Fe7 Cl13 2.216(4) . ?
Fe7 Cl12 2.225(4) . ?
N1 C1 1.322(17) . ?
N1 C5 1.370(16) . ?
N2 C10 1.350(15) . ?
N2 C6 1.358(15) . ?
N3 C15 1.346(16) . ?
N3 C11 1.347(15) . ?
N4 C18 1.341(15) . ?
N4 C19 1.371(15) . ?
N5 C21 1.354(17) . ?
N5 C25 1.358(16) . ?
N6 C30 1.353(16) . ?
N6 C26 1.357(16) . ?
N7 C31 1.372(16) . ?
N7 C35 1.380(16) . ?
N8 C39 1.322(15) . ?
N8 C38 1.359(15) . ?
N9 C41 1.347(15) . ?
N9 C45 1.360(14) . ?
N10 C46 1.330(14) . ?
N10 C50 1.355(15) . ?
N11 C55 1.332(15) . ?
N11 C51 1.370(14) . ?
N12 C58 1.327(14) . ?
N12 C59 1.336(15) . ?
N13 C61 1.352(14) . ?
N13 C65 1.378(14) . ?
N14 C70 1.342(14) . ?
N14 C66 1.357(14) . ?
N15 C75 1.344(14) . ?
N15 C71 1.364(14) . ?
N16 C78 1.348(14) . ?
N16 C79 1.375(14) . ?
C1 C2 1.40(2) . ?
C1 H1A 0.9500 . ?
C2 C3 1.38(2) . ?
C2 H2A 0.9500 . ?
C3 C4 1.41(2) . ?
C3 H3A 0.9500 . ?
C4 C5 1.372(19) . ?
C4 H4A 0.9500 . ?
C5 C6 1.468(17) . ?
C6 C7 1.377(17) . ?
C7 C8 1.395(16) . ?
C7 H7A 0.9500 . ?
C8 C9 1.400(16) . ?
C8 C16 1.468(16) . ?
C9 C10 1.368(16) . ?
C9 H9A 0.9500 . ?
C10 C11 1.488(16) . ?
C11 C12 1.393(19) . ?
C12 C13 1.353(19) . ?
C12 H12A 0.9500 . ?
C13 C14 1.39(2) . ?
C13 H13A 0.9500 . ?
C14 C15 1.36(2) . ?
C14 H14A 0.9500 . ?
C15 H15A 0.9500 . ?
C16 C17 1.404(17) . ?
C16 C20 1.433(16) . ?
C17 C18 1.375(16) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C19 C20 1.359(16) . ?
C19 H19A 0.9500 . ?
C20 H20A 0.9500 . ?
C21 C22 1.38(2) . ?
C21 H21A 0.9500 . ?
C22 C23 1.39(2) . ?
C22 H22A 0.9500 . ?
C23 C24 1.38(2) . ?
C23 H23A 0.9500 . ?
C24 C25 1.377(19) . ?
C24 H24A 0.9500 . ?
C25 C26 1.479(17) . ?
C26 C27 1.373(17) . ?
C27 C28 1.429(17) . ?
C27 H27A 0.9500 . ?
C28 C29 1.383(17) . ?
C28 C36 1.467(16) . ?
C29 C30 1.381(17) . ?
C29 H29A 0.9500 . ?
C30 C31 1.477(17) . ?
C31 C32 1.355(19) . ?
C32 C33 1.41(2) . ?
C32 H32A 0.9500 . ?
C33 C34 1.38(2) . ?
C33 H33A 0.9500 . ?
C34 C35 1.38(2) . ?
C34 H34A 0.9500 . ?
C35 H35A 0.9500 . ?
C36 C40 1.401(17) . ?
C36 C37 1.403(17) . ?
C37 C38 1.380(17) . ?
C37 H37A 0.9500 . ?
C38 H38A 0.9500 . ?
C39 C40 1.382(17) . ?
C39 H39A 0.9500 . ?
C40 H40A 0.9500 . ?
C41 C42 1.395(17) . ?
C41 H41A 0.9500 . ?
C42 C43 1.388(17) . ?
C42 H42A 0.9500 . ?
C43 C44 1.380(17) . ?
C43 H43A 0.9500 . ?
C44 C45 1.383(16) . ?
C44 H44A 0.9500 . ?
C45 C46 1.459(16) . ?
C46 C47 1.370(15) . ?
C47 C48 1.421(16) . ?
C47 H47A 0.9500 . ?
C48 C49 1.386(16) . ?
C48 C56 1.485(15) . ?
C49 C50 1.386(15) . ?
C49 H49A 0.9500 . ?
C50 C51 1.500(15) . ?
C51 C52 1.392(16) . ?
C52 C53 1.403(16) . ?
C52 H52A 0.9500 . ?
C53 C54 1.362(17) . ?
C53 H53A 0.9500 . ?
C54 C55 1.379(17) . ?
C54 H54A 0.9500 . ?
C55 H55A 0.9500 . ?
C56 C60 1.369(16) . ?
C56 C57 1.421(15) . ?
C57 C58 1.382(16) . ?
C57 H57A 0.9500 . ?
C58 H58A 0.9500 . ?
C59 C60 1.393(16) . ?
C59 H59A 0.9500 . ?
C60 H60A 0.9500 . ?
C61 C62 1.371(17) . ?
C61 H61A 0.9500 . ?
C62 C63 1.396(18) . ?
C62 H62A 0.9500 . ?
C63 C64 1.401(18) . ?
C63 H63A 0.9500 . ?
C64 C65 1.379(17) . ?
C64 H64A 0.9500 . ?
C65 C66 1.466(16) . ?
C66 C67 1.394(15) . ?
C67 C68 1.399(16) . ?
C67 H67A 0.9500 . ?
C68 C69 1.407(16) . ?
C68 C76 1.476(15) . ?
C69 C70 1.394(15) . ?
C69 H69A 0.9500 . ?
C70 C71 1.486(15) . ?
C71 C72 1.375(16) . ?
C72 C73 1.386(17) . ?
C72 H72A 0.9500 . ?
C73 C74 1.371(18) . ?
C73 H73A 0.9500 . ?
C74 C75 1.398(16) . ?
C74 H74A 0.9500 . ?
C75 H75A 0.9500 . ?
C76 C80 1.399(16) . ?
C76 C77 1.414(16) . ?
C77 C78 1.375(16) . ?
C77 H77A 0.9500 . ?
C78 H78A 0.9500 . ?
C79 C80 1.357(16) . ?
C79 H79A 0.9500 . ?
C80 H80A 0.9500 . ?
O101 C101 1.414(10) . ?
O101 H101 0.8400 . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
O102 C102 1.414(10) . ?
O102 H102 0.8400 . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
C102 H10F 0.9800 . ?
O103 C103 1.414(10) . ?
O103 H103 0.8400 . ?
C103 H10G 0.9800 . ?
C103 H10H 0.9800 . ?
C103 H10I 0.9800 . ?
O104 C104 1.414(10) . ?
O104 H104 0.8400 . ?
C104 H10J 0.9800 . ?
C104 H10K 0.9800 . ?
C104 H10L 0.9800 . ?
O105 C105 1.414(10) . ?
O105 H105 0.8400 . ?
C105 H10M 0.9800 . ?
C105 H10N 0.9800 . ?
C105 H10O 0.9800 . ?
O106 C106 1.414(10) . ?
O106 H106 0.8400 . ?
C106 H10P 0.9800 . ?
C106 H10Q 0.9800 . ?
C106 H10R 0.9800 . ?
O107 H7B 0.842(10) . ?
O107 H7C 0.840(11) . ?
O108 H8A 0.841(10) . ?
O108 H8B 0.841(11) . ?
O109 H9B 0.842(11) . ?
O109 H9C 0.842(10) . ?
O110 H10S 0.841(10) . ?
O110 H10T 0.841(10) . ?
O111 H11A 0.8400(11) . ?
O111 H11B 0.8400(12) . ?
O112 H12B 0.8400(11) . ?
O112 H12C 0.8400(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
N2 Fe1 N6 177.0(4) . . ?
N2 Fe1 N7 95.8(4) . . ?
N6 Fe1 N7 81.3(4) . . ?
N2 Fe1 N5 101.8(4) . . ?
N6 Fe1 N5 81.0(4) . . ?
N7 Fe1 N5 162.3(4) . . ?
N2 Fe1 N3 81.0(4) . . ?
N6 Fe1 N3 98.1(4) . . ?
N7 Fe1 N3 90.3(4) . . ?
N5 Fe1 N3 91.8(4) . . ?
N2 Fe1 N1 81.3(4) . . ?
N6 Fe1 N1 99.6(4) . . ?
N7 Fe1 N1 91.6(4) . . ?
N5 Fe1 N1 91.7(4) . . ?
N3 Fe1 N1 162.3(4) . . ?
N4 Fe2 N8 177.8(4) 2_446 . ?
N4 Fe2 N12 87.8(3) 2_446 . ?
N8 Fe2 N12 94.1(3) . . ?
N4 Fe2 N16 90.1(3) 2_446 4_465 ?
N8 Fe2 N16 88.0(3) . 4_465 ?
N12 Fe2 N16 177.8(3) . 4_465 ?
N4 Fe2 Cl1 91.3(3) 2_446 . ?
N8 Fe2 Cl1 89.8(2) . . ?
N12 Fe2 Cl1 89.5(2) . . ?
N16 Fe2 Cl1 89.9(2) 4_465 . ?
N4 Fe2 Cl2 91.4(3) 2_446 . ?
N8 Fe2 Cl2 87.4(2) . . ?
N12 Fe2 Cl2 92.4(2) . . ?
N16 Fe2 Cl2 88.2(2) 4_465 . ?
Cl1 Fe2 Cl2 176.75(12) . . ?
N14 Fe3 N10 176.9(4) . . ?
N14 Fe3 N13 80.6(4) . . ?
N10 Fe3 N13 96.9(4) . . ?
N14 Fe3 N15 81.3(4) . . ?
N10 Fe3 N15 101.2(4) . . ?
N13 Fe3 N15 161.9(4) . . ?
N14 Fe3 N9 101.5(4) . . ?
N10 Fe3 N9 80.6(4) . . ?
N13 Fe3 N9 96.8(4) . . ?
N15 Fe3 N9 85.8(4) . . ?
N14 Fe3 N11 96.6(4) . . ?
N10 Fe3 N11 81.4(4) . . ?
N13 Fe3 N11 87.7(4) . . ?
N15 Fe3 N11 95.4(4) . . ?
N9 Fe3 N11 161.8(4) . . ?
O1 Fe4 Cl3 110.0(5) . . ?
O1 Fe4 Cl5 112.7(4) . . ?
Cl3 Fe4 Cl5 110.1(2) . . ?
O1 Fe4 Cl4 108.6(4) . . ?
Cl3 Fe4 Cl4 110.4(4) . . ?
Cl5 Fe4 Cl4 104.8(3) . . ?
O1 Fe5 Cl6 112.1(4) . . ?
O1 Fe5 Cl8 111.0(4) . . ?
Cl6 Fe5 Cl8 109.6(2) . . ?
O1 Fe5 Cl7 110.4(4) . . ?
Cl6 Fe5 Cl7 106.1(2) . . ?
Cl8 Fe5 Cl7 107.4(2) . . ?
O2 Fe6 Cl11 109.5(3) . . ?
O2 Fe6 Cl10 109.3(3) . . ?
Cl11 Fe6 Cl10 109.80(15) . . ?
O2 Fe6 Cl9 113.2(4) . . ?
Cl11 Fe6 Cl9 107.24(16) . . ?
Cl10 Fe6 Cl9 107.76(15) . . ?
O2 Fe7 Cl14 108.5(3) . . ?
O2 Fe7 Cl13 111.1(4) . . ?
Cl14 Fe7 Cl13 109.39(15) . . ?
O2 Fe7 Cl12 112.4(3) . . ?
Cl14 Fe7 Cl12 108.49(17) . . ?
Cl13 Fe7 Cl12 106.93(16) . . ?
Fe4 O1 Fe5 159.5(7) . . ?
Fe6 O2 Fe7 147.7(5) . . ?
C1 N1 C5 118.2(12) . . ?
C1 N1 Fe1 128.5(9) . . ?
C5 N1 Fe1 113.3(8) . . ?
C10 N2 C6 120.1(10) . . ?
C10 N2 Fe1 119.9(8) . . ?
C6 N2 Fe1 120.0(8) . . ?
C15 N3 C11 117.4(11) . . ?
C15 N3 Fe1 127.9(9) . . ?
C11 N3 Fe1 114.6(8) . . ?
C18 N4 C19 115.7(9) . . ?
C18 N4 Fe2 123.6(8) . 2_456 ?
C19 N4 Fe2 119.8(7) . 2_456 ?
C21 N5 C25 119.1(11) . . ?
C21 N5 Fe1 126.1(9) . . ?
C25 N5 Fe1 114.8(8) . . ?
C30 N6 C26 121.1(10) . . ?
C30 N6 Fe1 119.3(8) . . ?
C26 N6 Fe1 119.6(8) . . ?
C31 N7 C35 116.3(11) . . ?
C31 N7 Fe1 115.4(8) . . ?
C35 N7 Fe1 128.3(9) . . ?
C39 N8 C38 115.7(10) . . ?
C39 N8 Fe2 120.2(8) . . ?
C38 N8 Fe2 124.0(8) . . ?
C41 N9 C45 118.6(10) . . ?
C41 N9 Fe3 126.5(8) . . ?
C45 N9 Fe3 114.4(7) . . ?
C46 N10 C50 121.4(9) . . ?
C46 N10 Fe3 118.7(7) . . ?
C50 N10 Fe3 119.6(7) . . ?
C55 N11 C51 117.9(10) . . ?
C55 N11 Fe3 128.4(8) . . ?
C51 N11 Fe3 113.6(7) . . ?
C58 N12 C59 117.6(10) . . ?
C58 N12 Fe2 120.8(7) . . ?
C59 N12 Fe2 121.4(7) . . ?
C61 N13 C65 118.0(10) . . ?
C61 N13 Fe3 127.3(8) . . ?
C65 N13 Fe3 114.7(7) . . ?
C70 N14 C66 119.8(9) . . ?
C70 N14 Fe3 119.5(7) . . ?
C66 N14 Fe3 120.6(7) . . ?
C75 N15 C71 118.0(9) . . ?
C75 N15 Fe3 127.1(7) . . ?
C71 N15 Fe3 114.4(7) . . ?
C78 N16 C79 115.9(9) . . ?
C78 N16 Fe2 123.8(7) . 4_766 ?
C79 N16 Fe2 120.3(7) . 4_766 ?
N1 C1 C2 124.0(13) . . ?
N1 C1 H1A 118.0 . . ?
C2 C1 H1A 118.0 . . ?
C3 C2 C1 117.7(14) . . ?
C3 C2 H2A 121.2 . . ?
C1 C2 H2A 121.2 . . ?
C2 C3 C4 118.7(15) . . ?
C2 C3 H3A 120.7 . . ?
C4 C3 H3A 120.7 . . ?
C5 C4 C3 119.9(13) . . ?
C5 C4 H4A 120.1 . . ?
C3 C4 H4A 120.1 . . ?
N1 C5 C4 121.2(12) . . ?
N1 C5 C6 114.2(11) . . ?
C4 C5 C6 124.6(12) . . ?
N2 C6 C7 120.3(11) . . ?
N2 C6 C5 110.9(10) . . ?
C7 C6 C5 128.6(11) . . ?
C6 C7 C8 120.6(11) . . ?
C6 C7 H7A 119.7 . . ?
C8 C7 H7A 119.7 . . ?
C7 C8 C9 117.6(11) . . ?
C7 C8 C16 120.5(10) . . ?
C9 C8 C16 121.9(11) . . ?
C10 C9 C8 120.0(11) . . ?
C10 C9 H9A 120.0 . . ?
C8 C9 H9A 120.0 . . ?
N2 C10 C9 121.4(11) . . ?
N2 C10 C11 110.9(10) . . ?
C9 C10 C11 127.7(11) . . ?
N3 C11 C12 122.0(11) . . ?
N3 C11 C10 113.3(11) . . ?
C12 C11 C10 124.7(11) . . ?
C13 C12 C11 118.7(13) . . ?
C13 C12 H12A 120.6 . . ?
C11 C12 H12A 120.6 . . ?
C12 C13 C14 120.2(14) . . ?
C12 C13 H13A 119.9 . . ?
C14 C13 H13A 119.9 . . ?
C15 C14 C13 117.9(13) . . ?
C15 C14 H14A 121.0 . . ?
C13 C14 H14A 121.0 . . ?
N3 C15 C14 123.7(12) . . ?
N3 C15 H15A 118.1 . . ?
C14 C15 H15A 118.1 . . ?
C17 C16 C20 116.6(10) . . ?
C17 C16 C8 122.1(11) . . ?
C20 C16 C8 121.3(11) . . ?
C18 C17 C16 119.2(11) . . ?
C18 C17 H17A 120.4 . . ?
C16 C17 H17A 120.4 . . ?
N4 C18 C17 125.1(11) . . ?
N4 C18 H18A 117.5 . . ?
C17 C18 H18A 117.5 . . ?
C20 C19 N4 124.2(11) . . ?
C20 C19 H19A 117.9 . . ?
N4 C19 H19A 117.9 . . ?
C19 C20 C16 119.3(11) . . ?
C19 C20 H20A 120.4 . . ?
C16 C20 H20A 120.4 . . ?
N5 C21 C22 121.5(13) . . ?
N5 C21 H21A 119.3 . . ?
C22 C21 H21A 119.3 . . ?
C21 C22 C23 119.2(14) . . ?
C21 C22 H22A 120.4 . . ?
C23 C22 H22A 120.4 . . ?
C24 C23 C22 119.1(14) . . ?
C24 C23 H23A 120.4 . . ?
C22 C23 H23A 120.4 . . ?
C23 C24 C25 119.7(14) . . ?
C23 C24 H24A 120.1 . . ?
C25 C24 H24A 120.1 . . ?
N5 C25 C24 121.3(12) . . ?
N5 C25 C26 113.7(11) . . ?
C24 C25 C26 124.9(12) . . ?
N6 C26 C27 121.1(11) . . ?
N6 C26 C25 110.9(10) . . ?
C27 C26 C25 128.0(11) . . ?
C26 C27 C28 118.4(11) . . ?
C26 C27 H27A 120.8 . . ?
C28 C27 H27A 120.8 . . ?
C29 C28 C27 119.0(11) . . ?
C29 C28 C36 121.2(11) . . ?
C27 C28 C36 119.8(11) . . ?
C30 C29 C28 119.9(11) . . ?
C30 C29 H29A 120.1 . . ?
C28 C29 H29A 120.1 . . ?
N6 C30 C29 120.4(11) . . ?
N6 C30 C31 111.3(10) . . ?
C29 C30 C31 128.3(11) . . ?
C32 C31 N7 123.9(12) . . ?
C32 C31 C30 123.3(12) . . ?
N7 C31 C30 112.7(11) . . ?
C31 C32 C33 118.7(13) . . ?
C31 C32 H32A 120.7 . . ?
C33 C32 H32A 120.7 . . ?
C34 C33 C32 119.1(13) . . ?
C34 C33 H33A 120.4 . . ?
C32 C33 H33A 120.4 . . ?
C35 C34 C33 119.2(13) . . ?
C35 C34 H34A 120.4 . . ?
C33 C34 H34A 120.4 . . ?
C34 C35 N7 122.7(12) . . ?
C34 C35 H35A 118.7 . . ?
N7 C35 H35A 118.7 . . ?
C40 C36 C37 116.8(11) . . ?
C40 C36 C28 121.3(11) . . ?
C37 C36 C28 121.8(11) . . ?
C38 C37 C36 119.7(11) . . ?
C38 C37 H37A 120.1 . . ?
C36 C37 H37A 120.1 . . ?
N8 C38 C37 123.4(11) . . ?
N8 C38 H38A 118.3 . . ?
C37 C38 H38A 118.3 . . ?
N8 C39 C40 125.7(11) . . ?
N8 C39 H39A 117.1 . . ?
C40 C39 H39A 117.1 . . ?
C39 C40 C36 118.4(12) . . ?
C39 C40 H40A 120.8 . . ?
C36 C40 H40A 120.8 . . ?
N9 C41 C42 122.5(11) . . ?
N9 C41 H41A 118.8 . . ?
C42 C41 H41A 118.8 . . ?
C43 C42 C41 118.2(11) . . ?
C43 C42 H42A 120.9 . . ?
C41 C42 H42A 120.9 . . ?
C44 C43 C42 119.6(11) . . ?
C44 C43 H43A 120.2 . . ?
C42 C43 H43A 120.2 . . ?
C43 C44 C45 119.5(11) . . ?
C43 C44 H44A 120.2 . . ?
C45 C44 H44A 120.2 . . ?
N9 C45 C44 121.5(10) . . ?
N9 C45 C46 112.8(10) . . ?
C44 C45 C46 125.7(10) . . ?
N10 C46 C47 120.4(10) . . ?
N10 C46 C45 113.4(10) . . ?
C47 C46 C45 125.9(10) . . ?
C46 C47 C48 120.1(10) . . ?
C46 C47 H47A 119.9 . . ?
C48 C47 H47A 119.9 . . ?
C49 C48 C47 117.9(10) . . ?
C49 C48 C56 123.6(10) . . ?
C47 C48 C56 118.4(10) . . ?
C50 C49 C48 119.3(11) . . ?
C50 C49 H49A 120.3 . . ?
C48 C49 H49A 120.3 . . ?
N10 C50 C49 120.8(10) . . ?
N10 C50 C51 110.7(9) . . ?
C49 C50 C51 128.5(10) . . ?
N11 C51 C52 122.2(10) . . ?
N11 C51 C50 114.1(10) . . ?
C52 C51 C50 123.8(10) . . ?
C51 C52 C53 118.2(11) . . ?
C51 C52 H52A 120.9 . . ?
C53 C52 H52A 120.9 . . ?
C54 C53 C52 118.9(11) . . ?
C54 C53 H53A 120.6 . . ?
C52 C53 H53A 120.6 . . ?
C53 C54 C55 120.2(11) . . ?
C53 C54 H54A 119.9 . . ?
C55 C54 H54A 119.9 . . ?
N11 C55 C54 122.7(11) . . ?
N11 C55 H55A 118.6 . . ?
C54 C55 H55A 118.6 . . ?
C60 C56 C57 117.5(10) . . ?
C60 C56 C48 123.5(10) . . ?
C57 C56 C48 119.0(10) . . ?
C58 C57 C56 117.9(10) . . ?
C58 C57 H57A 121.0 . . ?
C56 C57 H57A 121.0 . . ?
N12 C58 C57 124.1(10) . . ?
N12 C58 H58A 118.0 . . ?
C57 C58 H58A 118.0 . . ?
N12 C59 C60 122.6(11) . . ?
N12 C59 H59A 118.7 . . ?
C60 C59 H59A 118.7 . . ?
C56 C60 C59 119.9(11) . . ?
C56 C60 H60A 120.1 . . ?
C59 C60 H60A 120.1 . . ?
N13 C61 C62 122.6(11) . . ?
N13 C61 H61A 118.7 . . ?
C62 C61 H61A 118.7 . . ?
C61 C62 C63 120.5(11) . . ?
C61 C62 H62A 119.7 . . ?
C63 C62 H62A 119.7 . . ?
C62 C63 C64 116.9(12) . . ?
C62 C63 H63A 121.5 . . ?
C64 C63 H63A 121.5 . . ?
C65 C64 C63 120.6(11) . . ?
C65 C64 H64A 119.7 . . ?
C63 C64 H64A 119.7 . . ?
N13 C65 C64 121.2(10) . . ?
N13 C65 C66 113.4(10) . . ?
C64 C65 C66 125.4(11) . . ?
N14 C66 C67 121.8(10) . . ?
N14 C66 C65 110.4(9) . . ?
C67 C66 C65 127.8(10) . . ?
C66 C67 C68 118.5(10) . . ?
C66 C67 H67A 120.8 . . ?
C68 C67 H67A 120.8 . . ?
C67 C68 C69 119.4(10) . . ?
C67 C68 C76 123.6(10) . . ?
C69 C68 C76 117.1(10) . . ?
C70 C69 C68 118.4(10) . . ?
C70 C69 H69A 120.8 . . ?
C68 C69 H69A 120.8 . . ?
N14 C70 C69 122.0(10) . . ?
N14 C70 C71 112.1(9) . . ?
C69 C70 C71 125.9(10) . . ?
N15 C71 C72 121.8(10) . . ?
N15 C71 C70 112.5(9) . . ?
C72 C71 C70 125.6(10) . . ?
C71 C72 C73 119.7(11) . . ?
C71 C72 H72A 120.2 . . ?
C73 C72 H72A 120.2 . . ?
C74 C73 C72 119.2(11) . . ?
C74 C73 H73A 120.4 . . ?
C72 C73 H73A 120.4 . . ?
C73 C74 C75 118.7(11) . . ?
C73 C74 H74A 120.7 . . ?
C75 C74 H74A 120.7 . . ?
N15 C75 C74 122.5(10) . . ?
N15 C75 H75A 118.7 . . ?
C74 C75 H75A 118.7 . . ?
C80 C76 C77 116.8(10) . . ?
C80 C76 C68 120.2(10) . . ?
C77 C76 C68 123.1(10) . . ?
C78 C77 C76 118.3(10) . . ?
C78 C77 H77A 120.9 . . ?
C76 C77 H77A 120.9 . . ?
N16 C78 C77 125.1(10) . . ?
N16 C78 H78A 117.5 . . ?
C77 C78 H78A 117.5 . . ?
C80 C79 N16 122.6(10) . . ?
C80 C79 H79A 118.7 . . ?
N16 C79 H79A 118.7 . . ?
C79 C80 C76 121.3(10) . . ?
C79 C80 H80A 119.4 . . ?
C76 C80 H80A 119.4 . . ?
C101 O101 H101 109.5 . . ?
O101 C101 H10A 109.5 . . ?
O101 C101 H10B 109.5 . . ?
H10A C101 H10B 109.5 . . ?
O101 C101 H10C 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
C102 O102 H102 109.5 . . ?
O102 C102 H10D 109.5 . . ?
O102 C102 H10E 109.5 . . ?
H10D C102 H10E 109.5 . . ?
O102 C102 H10F 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
C103 O103 H103 109.5 . . ?
O103 C103 H10G 109.5 . . ?
O103 C103 H10H 109.5 . . ?
H10G C103 H10H 109.5 . . ?
O103 C103 H10I 109.5 . . ?
H10G C103 H10I 109.5 . . ?
H10H C103 H10I 109.5 . . ?
C104 O104 H104 109.5 . . ?
O104 C104 H10J 109.5 . . ?
O104 C104 H10K 109.5 . . ?
H10J C104 H10K 109.5 . . ?
O104 C104 H10L 109.5 . . ?
H10J C104 H10L 109.5 . . ?
H10K C104 H10L 109.5 . . ?
C105 O105 H105 109.5 . . ?
O105 C105 H10M 109.5 . . ?
O105 C105 H10N 109.5 . . ?
H10M C105 H10N 109.5 . . ?
O105 C105 H10O 109.5 . . ?
H10M C105 H10O 109.5 . . ?
H10N C105 H10O 109.5 . . ?
C106 O106 H106 109.5 . . ?
O106 C106 H10P 109.5 . . ?
O106 C106 H10Q 109.5 . . ?
H10P C106 H10Q 109.5 . . ?
O106 C106 H10R 109.5 . . ?
H10P C106 H10R 109.5 . . ?
H10Q C106 H10R 109.5 . . ?
H7B O107 H7C 105(3) . . ?
H8A O108 H8B 106(3) . . ?
H9B O109 H9C 105(3) . . ?
H10S O110 H10T 106(3) . . ?
H11A O111 H11B 105.8(3) . . ?
H12B O112 H12C 105.8(3) . . ?

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
Cl3 Fe4 O1 Fe5 63(2) . . . . ?
Cl5 Fe4 O1 Fe5 -174(2) . . . . ?
Cl4 Fe4 O1 Fe5 -58(2) . . . . ?
Cl6 Fe5 O1 Fe4 91(2) . . . . ?
Cl8 Fe5 O1 Fe4 -146(2) . . . . ?
Cl7 Fe5 O1 Fe4 -27(2) . . . . ?
Cl11 Fe6 O2 Fe7 -13.3(13) . . . . ?
Cl10 Fe6 O2 Fe7 -133.7(11) . . . . ?
Cl9 Fe6 O2 Fe7 106.2(11) . . . . ?
Cl14 Fe7 O2 Fe6 23.6(13) . . . . ?
Cl13 Fe7 O2 Fe6 -96.7(12) . . . . ?
Cl12 Fe7 O2 Fe6 143.5(11) . . . . ?
N7 Fe1 N2 C10 85.0(9) . . . . ?
N5 Fe1 N2 C10 -94.4(9) . . . . ?
N3 Fe1 N2 C10 -4.4(9) . . . . ?
N1 Fe1 N2 C10 175.7(9) . . . . ?
N7 Fe1 N2 C6 -92.8(9) . . . . ?
N5 Fe1 N2 C6 87.9(9) . . . . ?
N3 Fe1 N2 C6 177.8(9) . . . . ?
N1 Fe1 N2 C6 -2.1(9) . . . . ?
N7 Fe1 N6 C30 0.0(9) . . . . ?
N5 Fe1 N6 C30 179.6(10) . . . . ?
N3 Fe1 N6 C30 89.1(9) . . . . ?
N1 Fe1 N6 C30 -90.2(9) . . . . ?
N7 Fe1 N6 C26 -177.8(10) . . . . ?
N5 Fe1 N6 C26 1.8(9) . . . . ?
N3 Fe1 N6 C26 -88.7(9) . . . . ?
N1 Fe1 N6 C26 92.0(9) . . . . ?
N13 Fe3 N10 C46 94.9(8) . . . . ?
N15 Fe3 N10 C46 -84.6(8) . . . . ?
N9 Fe3 N10 C46 -0.9(8) . . . . ?
N11 Fe3 N10 C46 -178.4(9) . . . . ?
N13 Fe3 N10 C50 -78.9(8) . . . . ?
N15 Fe3 N10 C50 101.5(8) . . . . ?
N9 Fe3 N10 C50 -174.7(9) . . . . ?
N11 Fe3 N10 C50 7.7(8) . . . . ?
N13 Fe3 N14 C70 -179.1(9) . . . . ?
N15 Fe3 N14 C70 -0.2(8) . . . . ?
N9 Fe3 N14 C70 -84.0(8) . . . . ?
N11 Fe3 N14 C70 94.3(8) . . . . ?
N13 Fe3 N14 C66 5.8(9) . . . . ?
N15 Fe3 N14 C66 -175.2(9) . . . . ?
N9 Fe3 N14 C66 100.9(9) . . . . ?
N11 Fe3 N14 C66 -80.8(9) . . . . ?
C5 N1 C1 C2 -2(2) . . . . ?
Fe1 N1 C1 C2 -179.3(12) . . . . ?
N1 C1 C2 C3 4(2) . . . . ?
C1 C2 C3 C4 -1(3) . . . . ?
C2 C3 C4 C5 -4(2) . . . . ?
C1 N1 C5 C4 -3.6(19) . . . . ?
Fe1 N1 C5 C4 174.0(11) . . . . ?
C1 N1 C5 C6 176.8(12) . . . . ?
Fe1 N1 C5 C6 -5.6(13) . . . . ?
C3 C4 C5 N1 7(2) . . . . ?
C3 C4 C5 C6 -173.6(14) . . . . ?
C10 N2 C6 C7 -3.2(17) . . . . ?
Fe1 N2 C6 C7 174.6(9) . . . . ?
C10 N2 C6 C5 -178.1(10) . . . . ?
Fe1 N2 C6 C5 -0.3(13) . . . . ?
N1 C5 C6 N2 4.0(15) . . . . ?
C4 C5 C6 N2 -175.6(13) . . . . ?
N1 C5 C6 C7 -170.4(12) . . . . ?
C4 C5 C6 C7 10(2) . . . . ?
N2 C6 C7 C8 -0.7(18) . . . . ?
C5 C6 C7 C8 173.2(12) . . . . ?
C6 C7 C8 C9 3.4(18) . . . . ?
C6 C7 C8 C16 -179.0(11) . . . . ?
C7 C8 C9 C10 -2.4(18) . . . . ?
C16 C8 C9 C10 -180.0(11) . . . . ?
C6 N2 C10 C9 4.3(17) . . . . ?
Fe1 N2 C10 C9 -173.5(9) . . . . ?
C6 N2 C10 C11 -176.0(10) . . . . ?
Fe1 N2 C10 C11 6.2(13) . . . . ?
C8 C9 C10 N2 -1.4(18) . . . . ?
C8 C9 C10 C11 178.9(11) . . . . ?
C15 N3 C11 C12 -1.2(17) . . . . ?
Fe1 N3 C11 C12 -179.2(10) . . . . ?
C15 N3 C11 C10 179.4(10) . . . . ?
Fe1 N3 C11 C10 1.5(12) . . . . ?
N2 C10 C11 N3 -4.7(14) . . . . ?
C9 C10 C11 N3 175.0(11) . . . . ?
N2 C10 C11 C12 176.0(12) . . . . ?
C9 C10 C11 C12 -4(2) . . . . ?
N3 C11 C12 C13 1(2) . . . . ?
C10 C11 C12 C13 -179.8(13) . . . . ?
C11 C12 C13 C14 0(2) . . . . ?
C12 C13 C14 C15 -1(2) . . . . ?
C11 N3 C15 C14 0.5(19) . . . . ?
Fe1 N3 C15 C14 178.1(11) . . . . ?
C13 C14 C15 N3 0(2) . . . . ?
C7 C8 C16 C17 -148.6(12) . . . . ?
C9 C8 C16 C17 28.9(18) . . . . ?
C7 C8 C16 C20 30.5(18) . . . . ?
C9 C8 C16 C20 -152.0(12) . . . . ?
C20 C16 C17 C18 -3.7(18) . . . . ?
C8 C16 C17 C18 175.5(11) . . . . ?
C19 N4 C18 C17 1.0(17) . . . . ?
Fe2 N4 C18 C17 -167.9(9) 2_456 . . . ?
C16 C17 C18 N4 1.6(18) . . . . ?
C18 N4 C19 C20 -1.5(17) . . . . ?
Fe2 N4 C19 C20 167.8(9) 2_456 . . . ?
N4 C19 C20 C16 -0.6(19) . . . . ?
C17 C16 C20 C19 3.2(18) . . . . ?
C8 C16 C20 C19 -176.0(11) . . . . ?
C25 N5 C21 C22 0(2) . . . . ?
Fe1 N5 C21 C22 -178.0(13) . . . . ?
N5 C21 C22 C23 0(3) . . . . ?
C21 C22 C23 C24 2(3) . . . . ?
C22 C23 C24 C25 -3(3) . . . . ?
C21 N5 C25 C24 -2(2) . . . . ?
Fe1 N5 C25 C24 176.9(12) . . . . ?
C21 N5 C25 C26 -177.6(12) . . . . ?
Fe1 N5 C25 C26 0.8(14) . . . . ?
C23 C24 C25 N5 3(2) . . . . ?
C23 C24 C25 C26 178.5(15) . . . . ?
C30 N6 C26 C27 -2.7(18) . . . . ?
Fe1 N6 C26 C27 175.1(9) . . . . ?
C30 N6 C26 C25 -179.5(11) . . . . ?
Fe1 N6 C26 C25 -1.8(14) . . . . ?
N5 C25 C26 N6 0.5(16) . . . . ?
C24 C25 C26 N6 -175.4(14) . . . . ?
N5 C25 C26 C27 -176.1(13) . . . . ?
C24 C25 C26 C27 8(2) . . . . ?
N6 C26 C27 C28 2.7(19) . . . . ?
C25 C26 C27 C28 178.9(12) . . . . ?
C26 C27 C28 C29 0.8(19) . . . . ?
C26 C27 C28 C36 -179.4(12) . . . . ?
C27 C28 C29 C30 -4.3(19) . . . . ?
C36 C28 C29 C30 175.9(12) . . . . ?
C26 N6 C30 C29 -0.9(18) . . . . ?
Fe1 N6 C30 C29 -178.7(9) . . . . ?
C26 N6 C30 C31 177.7(11) . . . . ?
Fe1 N6 C30 C31 -0.1(14) . . . . ?
C28 C29 C30 N6 4.4(18) . . . . ?
C28 C29 C30 C31 -174.0(12) . . . . ?
C35 N7 C31 C32 -2.1(19) . . . . ?
Fe1 N7 C31 C32 178.1(11) . . . . ?
C35 N7 C31 C30 179.6(11) . . . . ?
Fe1 N7 C31 C30 -0.2(14) . . . . ?
N6 C30 C31 C32 -178.1(13) . . . . ?
C29 C30 C31 C32 0(2) . . . . ?
N6 C30 C31 N7 0.1(15) . . . . ?
C29 C30 C31 N7 178.6(12) . . . . ?
N7 C31 C32 C33 1(2) . . . . ?
C30 C31 C32 C33 179.3(13) . . . . ?
C31 C32 C33 C34 1(2) . . . . ?
C32 C33 C34 C35 -2(2) . . . . ?
C33 C34 C35 N7 1(2) . . . . ?
C31 N7 C35 C34 1(2) . . . . ?
Fe1 N7 C35 C34 -179.5(11) . . . . ?
C29 C28 C36 C40 43.7(19) . . . . ?
C27 C28 C36 C40 -136.2(13) . . . . ?
C29 C28 C36 C37 -134.1(13) . . . . ?
C27 C28 C36 C37 46.1(18) . . . . ?
C40 C36 C37 C38 -4.1(19) . . . . ?
C28 C36 C37 C38 173.8(12) . . . . ?
C39 N8 C38 C37 -1.4(18) . . . . ?
Fe2 N8 C38 C37 -177.9(9) . . . . ?
C36 C37 C38 N8 4(2) . . . . ?
C38 N8 C39 C40 -1.0(19) . . . . ?
Fe2 N8 C39 C40 175.7(10) . . . . ?
N8 C39 C40 C36 1(2) . . . . ?
C37 C36 C40 C39 1.9(19) . . . . ?
C28 C36 C40 C39 -175.9(12) . . . . ?
C45 N9 C41 C42 3.9(17) . . . . ?
Fe3 N9 C41 C42 175.0(9) . . . . ?
N9 C41 C42 C43 -1.9(19) . . . . ?
C41 C42 C43 C44 0.7(19) . . . . ?
C42 C43 C44 C45 -1.6(19) . . . . ?
C41 N9 C45 C44 -4.8(16) . . . . ?
Fe3 N9 C45 C44 -176.9(9) . . . . ?
C41 N9 C45 C46 176.0(10) . . . . ?
Fe3 N9 C45 C46 3.9(12) . . . . ?
C43 C44 C45 N9 3.7(17) . . . . ?
C43 C44 C45 C46 -177.2(11) . . . . ?
C50 N10 C46 C47 1.9(16) . . . . ?
Fe3 N10 C46 C47 -171.8(8) . . . . ?
C50 N10 C46 C45 176.9(10) . . . . ?
Fe3 N10 C46 C45 3.2(12) . . . . ?
N9 C45 C46 N10 -4.5(14) . . . . ?
C44 C45 C46 N10 176.3(11) . . . . ?
N9 C45 C46 C47 170.1(11) . . . . ?
C44 C45 C46 C47 -9.0(19) . . . . ?
N10 C46 C47 C48 -0.6(16) . . . . ?
C45 C46 C47 C48 -174.9(10) . . . . ?
C46 C47 C48 C49 -1.4(16) . . . . ?
C46 C47 C48 C56 174.8(10) . . . . ?
C47 C48 C49 C50 2.1(16) . . . . ?
C56 C48 C49 C50 -173.9(10) . . . . ?
C46 N10 C50 C49 -1.2(16) . . . . ?
Fe3 N10 C50 C49 172.5(8) . . . . ?
C46 N10 C50 C51 178.5(9) . . . . ?
Fe3 N10 C50 C51 -7.8(12) . . . . ?
C48 C49 C50 N10 -0.9(17) . . . . ?
C48 C49 C50 C51 179.5(11) . . . . ?
C55 N11 C51 C52 -1.6(16) . . . . ?
Fe3 N11 C51 C52 -178.5(9) . . . . ?
C55 N11 C51 C50 -179.9(10) . . . . ?
Fe3 N11 C51 C50 3.1(12) . . . . ?
N10 C50 C51 N11 2.6(13) . . . . ?
C49 C50 C51 N11 -177.7(11) . . . . ?
N10 C50 C51 C52 -175.8(11) . . . . ?
C49 C50 C51 C52 3.9(19) . . . . ?
N11 C51 C52 C53 0.9(18) . . . . ?
C50 C51 C52 C53 179.2(11) . . . . ?
C51 C52 C53 C54 0.0(18) . . . . ?
C52 C53 C54 C55 -0.2(19) . . . . ?
C51 N11 C55 C54 1.3(17) . . . . ?
Fe3 N11 C55 C54 177.7(9) . . . . ?
C53 C54 C55 N11 -0.5(19) . . . . ?
C49 C48 C56 C60 -36.4(17) . . . . ?
C47 C48 C56 C60 147.7(12) . . . . ?
C49 C48 C56 C57 143.9(12) . . . . ?
C47 C48 C56 C57 -32.0(15) . . . . ?
C60 C56 C57 C58 -3.9(17) . . . . ?
C48 C56 C57 C58 175.9(11) . . . . ?
C59 N12 C58 C57 4.8(18) . . . . ?
Fe2 N12 C58 C57 -171.3(9) . . . . ?
C56 C57 C58 N12 -1.6(18) . . . . ?
C58 N12 C59 C60 -2.5(17) . . . . ?
Fe2 N12 C59 C60 173.6(9) . . . . ?
C57 C56 C60 C59 6.0(17) . . . . ?
C48 C56 C60 C59 -173.8(11) . . . . ?
N12 C59 C60 C56 -2.9(19) . . . . ?
C65 N13 C61 C62 -2.0(18) . . . . ?
Fe3 N13 C61 C62 -178.6(10) . . . . ?
N13 C61 C62 C63 0(2) . . . . ?
C61 C62 C63 C64 0(2) . . . . ?
C62 C63 C64 C65 2(2) . . . . ?
C61 N13 C65 C64 4.2(17) . . . . ?
Fe3 N13 C65 C64 -178.8(10) . . . . ?
C61 N13 C65 C66 -175.7(10) . . . . ?
Fe3 N13 C65 C66 1.3(12) . . . . ?
C63 C64 C65 N13 -4(2) . . . . ?
C63 C64 C65 C66 175.4(13) . . . . ?
C70 N14 C66 C67 -3.5(17) . . . . ?
Fe3 N14 C66 C67 171.5(9) . . . . ?
C70 N14 C66 C65 178.5(9) . . . . ?
Fe3 N14 C66 C65 -6.5(13) . . . . ?
N13 C65 C66 N14 2.9(14) . . . . ?
C64 C65 C66 N14 -176.9(12) . . . . ?
N13 C65 C66 C67 -174.9(11) . . . . ?
C64 C65 C66 C67 5(2) . . . . ?
N14 C66 C67 C68 1.8(17) . . . . ?
C65 C66 C67 C68 179.4(11) . . . . ?
C66 C67 C68 C69 2.6(16) . . . . ?
C66 C67 C68 C76 -175.9(10) . . . . ?
C67 C68 C69 C70 -5.1(16) . . . . ?
C76 C68 C69 C70 173.4(10) . . . . ?
C66 N14 C70 C69 0.8(16) . . . . ?
Fe3 N14 C70 C69 -174.3(8) . . . . ?
C66 N14 C70 C71 177.7(10) . . . . ?
Fe3 N14 C70 C71 2.6(12) . . . . ?
C68 C69 C70 N14 3.5(16) . . . . ?
C68 C69 C70 C71 -173.0(10) . . . . ?
C75 N15 C71 C72 -0.5(16) . . . . ?
Fe3 N15 C71 C72 -173.2(9) . . . . ?
C75 N15 C71 C70 177.3(9) . . . . ?
Fe3 N15 C71 C70 4.5(12) . . . . ?
N14 C70 C71 N15 -4.6(13) . . . . ?
C69 C70 C71 N15 172.2(10) . . . . ?
N14 C70 C71 C72 173.1(11) . . . . ?
C69 C70 C71 C72 -10.2(18) . . . . ?
N15 C71 C72 C73 -1.9(18) . . . . ?
C70 C71 C72 C73 -179.3(11) . . . . ?
C71 C72 C73 C74 2(2) . . . . ?
C72 C73 C74 C75 0(2) . . . . ?
C71 N15 C75 C74 2.7(17) . . . . ?
Fe3 N15 C75 C74 174.4(9) . . . . ?
C73 C74 C75 N15 -2.5(19) . . . . ?
C67 C68 C76 C80 146.8(11) . . . . ?
C69 C68 C76 C80 -31.6(15) . . . . ?
C67 C68 C76 C77 -33.4(17) . . . . ?
C69 C68 C76 C77 148.1(11) . . . . ?
C80 C76 C77 C78 2.4(16) . . . . ?
C68 C76 C77 C78 -177.3(11) . . . . ?
C79 N16 C78 C77 -4.0(17) . . . . ?
Fe2 N16 C78 C77 173.8(9) 4_766 . . . ?
C76 C77 C78 N16 0.9(18) . . . . ?
C78 N16 C79 C80 3.8(16) . . . . ?
Fe2 N16 C79 C80 -174.1(8) 4_766 . . . ?
N16 C79 C80 C76 -0.6(18) . . . . ?
C77 C76 C80 C79 -2.6(17) . . . . ?
C68 C76 C80 C79 177.2(10) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O108 H8A O104 0.841(10) 1.95(13) 2.69(3) 146(23) . yes
O108 H8B O105 0.841(11) 2.08(15) 2.80(3) 143(21) . yes
O109 H9B O106 0.842(11) 2.3(2) 2.79(3) 118(19) 1_455 yes
O109 H9C O107 0.842(10) 1.77(4) 2.61(3) 174(24) . yes
O110 H10T O108 0.841(10) 2.2(2) 2.78(3) 123(20) 1_455 yes
O110 H10T O108 0.841(10) 2.4(2) 2.78(3) 110(20) 3_466 yes
O111 H11A O106 0.8400(11) 2.39(2) 2.69(3) 102(2) . yes
O111 H11B O112 0.8400(12) 2.27(3) 2.71(3) 112(2) . yes
O112 H12C O111 0.8400(11) 2.11(3) 2.71(3) 128(3) . yes
O101 H101 Cl4 0.84 2.38 3.207(13) 169.4 3_666 yes
O102 H102 O111 0.84 2.04 2.79(2) 148.5 3_667 yes
O103 H103 O107 0.84 1.94 2.78(2) 175.6 . yes
O104 H104 O103 0.84 1.90 2.71(2) 161.5 3_466 yes
O105 H105 O106 0.84 1.98 2.79(3) 161.9 . yes
O106 H106 O111 0.84 2.06 2.69(3) 131.4 . yes

_refine_diff_density_max         1.880
_refine_diff_density_min         -2.256
_refine_diff_density_rms         0.215



####################################################################### 
# 
# 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_gz391fe
_database_code_depnum_ccdc_archive 'CCDC 2175908'
loop_
_audit_author_name
_audit_author_address
'Michelle C. Neary'
;Hunter College, CUNY
United States of America
;
_audit_update_record             
;
2022-05-30 deposited with the CCDC.	2023-01-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H29 Fe N8, 1.5(Cl6 Fe2 O), 0.5(C6 H5 Cl)'
_chemical_formula_sum            'C43 H31.50 Cl9.50 Fe4 N8 O1.50'
_chemical_formula_weight         1244.44

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   11.4061(12)
_cell_length_b                   14.7072(15)
_cell_length_c                   16.0129(17)
_cell_angle_alpha                101.764(2)
_cell_angle_beta                 110.162(2)
_cell_angle_gamma                92.028(2)
_cell_volume                     2452.3(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    9854
_cell_measurement_theta_min      2.74
_cell_measurement_theta_max      28.91

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_F_000             1246
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    1.723
_shelx_estimated_absorpt_T_min   0.576
_shelx_estimated_absorpt_T_max   0.950
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6379
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            69494
_diffrn_reflns_av_unetI/netI     0.1114
_diffrn_reflns_av_R_equivalents  0.1221
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.392
_diffrn_reflns_theta_max         30.247
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             14450
_reflns_number_gt                8204
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0936P)²+5.4130P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14450
_refine_ls_number_parameters     619
_refine_ls_number_restraints     131
_refine_ls_R_factor_all          0.1451
_refine_ls_R_factor_gt           0.0706
_refine_ls_wR_factor_ref         0.2045
_refine_ls_wR_factor_gt          0.1662
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.38361(6) 0.26067(5) 0.73280(5) 0.01559(16) Uani 1 1 d . . . . .
N1 N 0.4786(4) 0.1518(3) 0.7393(3) 0.0176(8) Uani 1 1 d . . . . .
N2 N 0.2723(4) 0.1811(3) 0.7561(3) 0.0160(8) Uani 1 1 d . . . . .
N3 N 0.2506(4) 0.3423(3) 0.7300(3) 0.0185(8) Uani 1 1 d . . . . .
N4 N -0.0570(4) -0.1471(3) 0.8105(3) 0.0272(10) Uani 1 1 d . . . . .
N5 N 0.3257(4) 0.2223(3) 0.5986(3) 0.0183(8) Uani 1 1 d . . . . .
N6 N 0.4974(4) 0.3411(3) 0.7135(3) 0.0163(8) Uani 1 1 d . . . . .
N7 N 0.4788(4) 0.3248(3) 0.8615(3) 0.0168(8) Uani 1 1 d . . . . .
N8 N 0.8705(4) 0.6734(3) 0.7093(3) 0.0242(10) Uani 1 1 d . . . . .
H8 H 0.893(6) 0.724(4) 0.742(4) 0.029 Uiso 1 1 d . U . . .
C11 C 0.5856(5) 0.1415(4) 0.7240(4) 0.0236(11) Uani 1 1 d . . . . .
H11A H 0.626729 0.193193 0.713811 0.028 Uiso 1 1 calc R U . . .
C12 C 0.6387(6) 0.0590(4) 0.7224(5) 0.0375(15) Uani 1 1 d . . . . .
H12A H 0.715248 0.054295 0.711428 0.045 Uiso 1 1 calc R U . . .
C13 C 0.5802(6) -0.0166(4) 0.7367(5) 0.0439(17) Uani 1 1 d . . . . .
H13A H 0.614824 -0.074488 0.734837 0.053 Uiso 1 1 calc R U . . .
C14 C 0.4697(5) -0.0067(4) 0.7541(4) 0.0320(13) Uani 1 1 d . . . . .
H14A H 0.428093 -0.057446 0.765243 0.038 Uiso 1 1 calc R U . . .
C15 C 0.4217(4) 0.0768(3) 0.7548(4) 0.0198(10) Uani 1 1 d . . . . .
C21 C 0.3026(4) 0.0955(3) 0.7680(3) 0.0186(10) Uani 1 1 d . . . . .
C22 C 0.2268(5) 0.0376(3) 0.7907(3) 0.0208(10) Uani 1 1 d . . . . .
H22A H 0.249265 -0.022020 0.800229 0.025 Uiso 1 1 calc R U . . .
C23 C 0.1160(4) 0.0684(3) 0.7995(3) 0.0195(10) Uani 1 1 d . . . . .
C24 C 0.0859(4) 0.1564(3) 0.7867(3) 0.0199(10) Uani 1 1 d . . . . .
H24A H 0.011359 0.178398 0.793068 0.024 Uiso 1 1 calc R U . . .
C25 C 0.1664(4) 0.2116(3) 0.7645(3) 0.0175(9) Uani 1 1 d . . . . .
C31 C 0.2489(5) 0.4288(4) 0.7163(4) 0.0241(11) Uani 1 1 d . . . . .
H31A H 0.313807 0.453380 0.699868 0.029 Uiso 1 1 calc R U . . .
C32 C 0.1571(5) 0.4838(4) 0.7249(4) 0.0302(13) Uani 1 1 d . . . . .
H32A H 0.158191 0.545002 0.714324 0.036 Uiso 1 1 calc R U . . .
C33 C 0.0630(5) 0.4483(4) 0.7493(4) 0.0315(13) Uani 1 1 d . . . . .
H33A H 0.000694 0.486152 0.758529 0.038 Uiso 1 1 calc R U . . .
C34 C 0.0599(5) 0.3591(4) 0.7600(4) 0.0281(12) Uani 1 1 d . . . . .
H34A H -0.007067 0.332899 0.773388 0.034 Uiso 1 1 calc R U . . .
C35 C 0.1547(4) 0.3069(3) 0.7514(4) 0.0197(10) Uani 1 1 d . . . . .
C41 C 0.0166(5) -0.0889(4) 0.7913(4) 0.0247(11) Uani 1 1 d . . . . .
H41A H 0.060932 -0.114626 0.753255 0.030 Uiso 1 1 calc R U . . .
C42 C 0.0321(5) 0.0073(4) 0.8238(4) 0.0220(10) Uani 1 1 d . . . . .
C43 C -0.0346(5) 0.0447(4) 0.8778(4) 0.0306(12) Uani 1 1 d . . . . .
H43A H -0.029049 0.110420 0.899549 0.037 Uiso 1 1 calc R U . . .
C44 C -0.1098(5) -0.0159(4) 0.8995(4) 0.0336(13) Uani 1 1 d . . . . .
H44A H -0.155635 0.007719 0.937182 0.040 Uiso 1 1 calc R U . . .
C45 C -0.1171(5) -0.1107(4) 0.8657(4) 0.0286(12) Uani 1 1 d . . . . .
H45A H -0.166867 -0.151808 0.882173 0.034 Uiso 1 1 calc R U . . .
C51 C 0.2322(5) 0.1555(4) 0.5427(4) 0.0245(11) Uani 1 1 d . . . . .
H51A H 0.181534 0.125866 0.567883 0.029 Uiso 1 1 calc R U . . .
C52 C 0.2077(5) 0.1287(4) 0.4506(4) 0.0291(12) Uani 1 1 d . . . . .
H52A H 0.140956 0.081348 0.413044 0.035 Uiso 1 1 calc R U . . .
C53 C 0.2800(5) 0.1707(4) 0.4126(4) 0.0286(12) Uani 1 1 d . . . . .
H53A H 0.263837 0.152711 0.348875 0.034 Uiso 1 1 calc R U . . .
C54 C 0.3776(5) 0.2401(4) 0.4694(4) 0.0245(11) Uani 1 1 d . . . . .
H54A H 0.428865 0.270192 0.444925 0.029 Uiso 1 1 calc R U . . .
C55 C 0.3980(4) 0.2642(3) 0.5610(3) 0.0189(10) Uani 1 1 d . . . . .
C61 C 0.4954(4) 0.3362(3) 0.6284(3) 0.0165(9) Uani 1 1 d . . . . .
C62 C 0.5786(5) 0.3949(3) 0.6121(4) 0.0208(10) Uani 1 1 d . . . . .
H62A H 0.578144 0.390239 0.551948 0.025 Uiso 1 1 calc R U . . .
C63 C 0.6631(4) 0.4610(3) 0.6856(4) 0.0197(10) Uani 1 1 d . . . . .
C64 C 0.6658(4) 0.4648(3) 0.7738(3) 0.0188(10) Uani 1 1 d . . . . .
H64A H 0.724530 0.508268 0.824624 0.023 Uiso 1 1 calc R U . . .
C65 C 0.5806(4) 0.4036(3) 0.7859(3) 0.0169(9) Uani 1 1 d . . . . .
C71 C 0.4611(5) 0.3104(4) 0.9365(4) 0.0237(11) Uani 1 1 d . . . . .
H71A H 0.395908 0.264214 0.929419 0.028 Uiso 1 1 calc R U . . .
C72 C 0.5323(5) 0.3590(4) 1.0223(4) 0.0267(11) Uani 1 1 d . . . . .
H72A H 0.517731 0.345840 1.073794 0.032 Uiso 1 1 calc R U . . .
C73 C 0.6264(5) 0.4280(4) 1.0341(4) 0.0271(12) Uani 1 1 d . . . . .
H73A H 0.677168 0.462775 1.093489 0.032 Uiso 1 1 calc R U . . .
C74 C 0.6446(5) 0.4451(4) 0.9575(3) 0.0226(11) Uani 1 1 d . . . . .
H74A H 0.707813 0.492387 0.963482 0.027 Uiso 1 1 calc R U . . .
C75 C 0.5704(4) 0.3928(3) 0.8723(3) 0.0174(9) Uani 1 1 d . . . . .
C81 C 0.7911(5) 0.6147(3) 0.7248(4) 0.0216(10) Uani 1 1 d . . . . .
H81A H 0.762896 0.634301 0.774274 0.026 Uiso 1 1 calc R U . . .
C82 C 0.7507(5) 0.5262(3) 0.6690(4) 0.0213(10) Uani 1 1 d . . . . .
C83 C 0.7944(5) 0.4999(4) 0.5979(4) 0.0270(12) Uani 1 1 d . . . . .
H83A H 0.768751 0.439216 0.558826 0.032 Uiso 1 1 calc R U . . .
C84 C 0.8760(5) 0.5629(4) 0.5841(4) 0.0309(13) Uani 1 1 d . . . . .
H84A H 0.905865 0.545565 0.535189 0.037 Uiso 1 1 calc R U . . .
C85 C 0.9127(5) 0.6492(4) 0.6410(4) 0.0283(12) Uani 1 1 d . . . . .
H85A H 0.968651 0.692365 0.631976 0.034 Uiso 1 1 calc R U . . .
Fe2 Fe 0.80580(7) 0.19903(5) 0.48377(6) 0.02498(19) Uani 1 1 d . . . . .
Cl1 Cl 0.78224(17) 0.19401(15) 0.61371(12) 0.0520(5) Uani 1 1 d . . . . .
Cl2 Cl 0.95232(16) 0.31729(11) 0.51287(11) 0.0409(4) Uani 1 1 d . . . . .
Cl3 Cl 0.87435(15) 0.07099(10) 0.42923(12) 0.0413(4) Uani 1 1 d . . . . .
O1 O 0.6616(4) 0.2200(3) 0.4032(3) 0.0383(10) Uani 1 1 d . . . . .
Fe3 Fe 0.61578(7) 0.28286(5) 0.31776(6) 0.02522(19) Uani 1 1 d . . . . .
Cl4 Cl 0.41954(14) 0.23732(11) 0.21986(13) 0.0449(4) Uani 1 1 d . . . . .
Cl5 Cl 0.60903(15) 0.43048(10) 0.38179(10) 0.0351(3) Uani 1 1 d . . . . .
Cl6 Cl 0.74362(14) 0.26295(11) 0.23975(11) 0.0360(3) Uani 1 1 d . . . . .
Fe4 Fe 1.01258(7) 0.62060(5) 1.00432(5) 0.02300(18) Uani 1 1 d . . . . .
Cl7 Cl 1.07696(17) 0.65393(15) 0.89801(12) 0.0530(5) Uani 1 1 d . . . . .
Cl8 Cl 0.82611(12) 0.67450(10) 0.98361(10) 0.0326(3) Uani 1 1 d . . . . .
Cl9 Cl 1.15045(12) 0.70408(11) 1.13481(10) 0.0347(3) Uani 1 1 d . . . . .
O2 O 1.000000 0.500000 1.000000 0.0448(16) Uani 1 2 d S . P . .
C91 C 0.581(2) -0.0311(9) -0.031(2) 0.096(7) Uani 0.5 1 d DG U P A -1
H91A H 0.645335 -0.056725 -0.050038 0.115 Uiso 0.5 1 calc R U P A -1
C92 C 0.588(2) 0.0648(10) 0.002(2) 0.076(6) Uani 0.5 1 d DG U P A -1
C93 C 0.494(2) 0.1023(14) 0.029(2) 0.079(8) Uani 0.5 1 d DG U P A -1
H93A H 0.499123 0.167810 0.052053 0.094 Uiso 0.5 1 calc R U P A -1
C94 C 0.391(2) 0.0439(18) 0.023(2) 0.109(10) Uani 0.5 1 d G U P A -1
H94A H 0.326571 0.069548 0.042081 0.130 Uiso 0.5 1 calc R U P A -1
C95 C 0.383(2) -0.0520(18) -0.010(2) 0.106(8) Uani 0.5 1 d G U P A -1
H95A H 0.313398 -0.091851 -0.013950 0.127 Uiso 0.5 1 calc R U P A -1
C96 C 0.478(3) -0.0895(13) -0.037(2) 0.087(7) Uani 0.5 1 d G U P A -1
H96A H 0.472779 -0.154989 -0.060010 0.104 Uiso 0.5 1 calc R U P A -1
Cl10 Cl 0.7037(6) 0.1327(4) 0.0042(5) 0.0990(19) Uani 0.5 1 d D U P A -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N6 1.870(4) . ?
Fe1 N2 1.876(4) . ?
Fe1 N3 1.961(4) . ?
Fe1 N1 1.965(4) . ?
Fe1 N5 1.968(4) . ?
Fe1 N7 1.977(4) . ?
N1 C11 1.333(6) . ?
N1 C15 1.367(6) . ?
N2 C25 1.344(6) . ?
N2 C21 1.350(6) . ?
N3 C31 1.335(6) . ?
N3 C35 1.369(6) . ?
N4 C41 1.329(6) . ?
N4 C45 1.337(7) . ?
N5 C51 1.347(6) . ?
N5 C55 1.372(6) . ?
N6 C61 1.342(6) . ?
N6 C65 1.354(6) . ?
N7 C71 1.339(6) . ?
N7 C75 1.361(6) . ?
N8 C85 1.331(7) . ?
N8 C81 1.347(6) . ?
N8 H8 0.79(6) . ?
C11 C12 1.374(7) . ?
C11 H11A 0.9500 . ?
C12 C13 1.376(8) . ?
C12 H12A 0.9500 . ?
C13 C14 1.387(8) . ?
C13 H13A 0.9500 . ?
C14 C15 1.361(7) . ?
C14 H14A 0.9500 . ?
C15 C21 1.472(7) . ?
C21 C22 1.378(6) . ?
C22 C23 1.400(7) . ?
C22 H22A 0.9500 . ?
C23 C24 1.388(7) . ?
C23 C42 1.487(7) . ?
C24 C25 1.385(6) . ?
C24 H24A 0.9500 . ?
C25 C35 1.463(7) . ?
C31 C32 1.372(8) . ?
C31 H31A 0.9500 . ?
C32 C33 1.382(8) . ?
C32 H32A 0.9500 . ?
C33 C34 1.359(8) . ?
C33 H33A 0.9500 . ?
C34 C35 1.377(7) . ?
C34 H34A 0.9500 . ?
C41 C42 1.387(7) . ?
C41 H41A 0.9500 . ?
C42 C43 1.386(8) . ?
C43 C44 1.389(7) . ?
C43 H43A 0.9500 . ?
C44 C45 1.377(8) . ?
C44 H44A 0.9500 . ?
C45 H45A 0.9500 . ?
C51 C52 1.371(8) . ?
C51 H51A 0.9500 . ?
C52 C53 1.375(8) . ?
C52 H52A 0.9500 . ?
C53 C54 1.398(7) . ?
C53 H53A 0.9500 . ?
C54 C55 1.369(7) . ?
C54 H54A 0.9500 . ?
C55 C61 1.465(7) . ?
C61 C62 1.385(6) . ?
C62 C63 1.394(7) . ?
C62 H62A 0.9500 . ?
C63 C64 1.391(7) . ?
C63 C82 1.486(6) . ?
C64 C65 1.389(6) . ?
C64 H64A 0.9500 . ?
C65 C75 1.467(7) . ?
C71 C72 1.359(8) . ?
C71 H71A 0.9500 . ?
C72 C73 1.386(7) . ?
C72 H72A 0.9500 . ?
C73 C74 1.381(8) . ?
C73 H73A 0.9500 . ?
C74 C75 1.378(7) . ?
C74 H74A 0.9500 . ?
C81 C82 1.380(7) . ?
C81 H81A 0.9500 . ?
C82 C83 1.385(7) . ?
C83 C84 1.392(7) . ?
C83 H83A 0.9500 . ?
C84 C85 1.358(8) . ?
C84 H84A 0.9500 . ?
C85 H85A 0.9500 . ?
Fe2 O1 1.789(4) . ?
Fe2 Cl3 2.1964(17) . ?
Fe2 Cl1 2.2031(18) . ?
Fe2 Cl2 2.2276(16) . ?
O1 Fe3 1.748(4) . ?
Fe3 Cl6 2.2157(16) . ?
Fe3 Cl5 2.2202(16) . ?
Fe3 Cl4 2.2278(17) . ?
Fe4 O2 1.7597(8) . ?
Fe4 Cl7 2.2032(18) . ?
Fe4 Cl9 2.2133(16) . ?
Fe4 Cl8 2.2366(16) . ?
C91 C92 1.3900 . ?
C91 C96 1.3900 . ?
C91 H91A 0.9500 . ?
C92 C93 1.3900 . ?
C92 Cl10 1.608(17) . ?
C93 C94 1.3900 . ?
C93 H93A 0.9500 . ?
C94 C95 1.3900 . ?
C94 H94A 0.9500 . ?
C95 C96 1.3900 . ?
C95 H95A 0.9500 . ?
C96 H96A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N6 Fe1 N2 178.21(18) . . ?
N6 Fe1 N3 99.11(17) . . ?
N2 Fe1 N3 81.10(17) . . ?
N6 Fe1 N1 98.62(17) . . ?
N2 Fe1 N1 81.20(17) . . ?
N3 Fe1 N1 162.23(17) . . ?
N6 Fe1 N5 81.15(17) . . ?
N2 Fe1 N5 100.63(17) . . ?
N3 Fe1 N5 92.91(17) . . ?
N1 Fe1 N5 88.73(17) . . ?
N6 Fe1 N7 81.37(17) . . ?
N2 Fe1 N7 96.85(17) . . ?
N3 Fe1 N7 90.04(17) . . ?
N1 Fe1 N7 93.70(17) . . ?
N5 Fe1 N7 162.52(16) . . ?
C11 N1 C15 117.7(4) . . ?
C11 N1 Fe1 127.2(3) . . ?
C15 N1 Fe1 114.9(3) . . ?
C25 N2 C21 121.1(4) . . ?
C25 N2 Fe1 119.5(3) . . ?
C21 N2 Fe1 119.4(3) . . ?
C31 N3 C35 118.0(4) . . ?
C31 N3 Fe1 127.3(3) . . ?
C35 N3 Fe1 114.5(3) . . ?
C41 N4 C45 117.9(5) . . ?
C51 N5 C55 118.0(4) . . ?
C51 N5 Fe1 127.5(3) . . ?
C55 N5 Fe1 114.2(3) . . ?
C61 N6 C65 121.0(4) . . ?
C61 N6 Fe1 119.7(3) . . ?
C65 N6 Fe1 119.3(3) . . ?
C71 N7 C75 118.1(4) . . ?
C71 N7 Fe1 127.8(3) . . ?
C75 N7 Fe1 114.1(3) . . ?
C85 N8 C81 122.2(5) . . ?
C85 N8 H8 119(5) . . ?
C81 N8 H8 119(5) . . ?
N1 C11 C12 122.5(5) . . ?
N1 C11 H11A 118.7 . . ?
C12 C11 H11A 118.7 . . ?
C11 C12 C13 119.5(5) . . ?
C11 C12 H12A 120.2 . . ?
C13 C12 H12A 120.2 . . ?
C12 C13 C14 118.7(5) . . ?
C12 C13 H13A 120.7 . . ?
C14 C13 H13A 120.7 . . ?
C15 C14 C13 119.1(5) . . ?
C15 C14 H14A 120.5 . . ?
C13 C14 H14A 120.5 . . ?
C14 C15 N1 122.5(4) . . ?
C14 C15 C21 124.7(4) . . ?
N1 C15 C21 112.8(4) . . ?
N2 C21 C22 120.8(4) . . ?
N2 C21 C15 111.7(4) . . ?
C22 C21 C15 127.5(5) . . ?
C21 C22 C23 118.7(5) . . ?
C21 C22 H22A 120.6 . . ?
C23 C22 H22A 120.6 . . ?
C24 C23 C22 119.7(4) . . ?
C24 C23 C42 120.4(4) . . ?
C22 C23 C42 119.9(4) . . ?
C25 C24 C23 118.8(4) . . ?
C25 C24 H24A 120.6 . . ?
C23 C24 H24A 120.6 . . ?
N2 C25 C24 120.8(4) . . ?
N2 C25 C35 111.6(4) . . ?
C24 C25 C35 127.6(4) . . ?
N3 C31 C32 122.7(5) . . ?
N3 C31 H31A 118.7 . . ?
C32 C31 H31A 118.7 . . ?
C31 C32 C33 118.7(5) . . ?
C31 C32 H32A 120.7 . . ?
C33 C32 H32A 120.7 . . ?
C34 C33 C32 119.7(5) . . ?
C34 C33 H33A 120.2 . . ?
C32 C33 H33A 120.2 . . ?
C33 C34 C35 119.4(5) . . ?
C33 C34 H34A 120.3 . . ?
C35 C34 H34A 120.3 . . ?
N3 C35 C34 121.4(5) . . ?
N3 C35 C25 113.1(4) . . ?
C34 C35 C25 125.4(5) . . ?
N4 C41 C42 123.6(5) . . ?
N4 C41 H41A 118.2 . . ?
C42 C41 H41A 118.2 . . ?
C43 C42 C41 118.1(5) . . ?
C43 C42 C23 121.2(5) . . ?
C41 C42 C23 120.8(5) . . ?
C42 C43 C44 118.6(5) . . ?
C42 C43 H43A 120.7 . . ?
C44 C43 H43A 120.7 . . ?
C45 C44 C43 119.1(5) . . ?
C45 C44 H44A 120.4 . . ?
C43 C44 H44A 120.4 . . ?
N4 C45 C44 122.7(5) . . ?
N4 C45 H45A 118.7 . . ?
C44 C45 H45A 118.7 . . ?
N5 C51 C52 122.3(5) . . ?
N5 C51 H51A 118.9 . . ?
C52 C51 H51A 118.9 . . ?
C51 C52 C53 119.8(5) . . ?
C51 C52 H52A 120.1 . . ?
C53 C52 H52A 120.1 . . ?
C52 C53 C54 118.9(5) . . ?
C52 C53 H53A 120.6 . . ?
C54 C53 H53A 120.6 . . ?
C55 C54 C53 119.0(5) . . ?
C55 C54 H54A 120.5 . . ?
C53 C54 H54A 120.5 . . ?
C54 C55 N5 122.1(4) . . ?
C54 C55 C61 125.1(4) . . ?
N5 C55 C61 112.8(4) . . ?
N6 C61 C62 120.9(4) . . ?
N6 C61 C55 111.8(4) . . ?
C62 C61 C55 127.3(5) . . ?
C61 C62 C63 118.8(5) . . ?
C61 C62 H62A 120.6 . . ?
C63 C62 H62A 120.6 . . ?
C64 C63 C62 119.9(4) . . ?
C64 C63 C82 120.6(4) . . ?
C62 C63 C82 119.5(5) . . ?
C65 C64 C63 118.6(4) . . ?
C65 C64 H64A 120.7 . . ?
C63 C64 H64A 120.7 . . ?
N6 C65 C64 120.7(4) . . ?
N6 C65 C75 111.5(4) . . ?
C64 C65 C75 127.7(4) . . ?
N7 C71 C72 122.9(5) . . ?
N7 C71 H71A 118.5 . . ?
C72 C71 H71A 118.5 . . ?
C71 C72 C73 119.5(5) . . ?
C71 C72 H72A 120.3 . . ?
C73 C72 H72A 120.3 . . ?
C74 C73 C72 118.5(5) . . ?
C74 C73 H73A 120.8 . . ?
C72 C73 H73A 120.8 . . ?
C75 C74 C73 119.4(5) . . ?
C75 C74 H74A 120.3 . . ?
C73 C74 H74A 120.3 . . ?
N7 C75 C74 121.6(4) . . ?
N7 C75 C65 113.6(4) . . ?
C74 C75 C65 124.8(4) . . ?
N8 C81 C82 120.1(5) . . ?
N8 C81 H81A 120.0 . . ?
C82 C81 H81A 120.0 . . ?
C81 C82 C83 118.3(5) . . ?
C81 C82 C63 120.5(5) . . ?
C83 C82 C63 121.2(5) . . ?
C82 C83 C84 119.7(5) . . ?
C82 C83 H83A 120.1 . . ?
C84 C83 H83A 120.1 . . ?
C85 C84 C83 119.6(5) . . ?
C85 C84 H84A 120.2 . . ?
C83 C84 H84A 120.2 . . ?
N8 C85 C84 120.1(5) . . ?
N8 C85 H85A 120.0 . . ?
C84 C85 H85A 120.0 . . ?
O1 Fe2 Cl3 111.60(16) . . ?
O1 Fe2 Cl1 110.12(15) . . ?
Cl3 Fe2 Cl1 111.33(8) . . ?
O1 Fe2 Cl2 108.97(14) . . ?
Cl3 Fe2 Cl2 107.19(7) . . ?
Cl1 Fe2 Cl2 107.47(7) . . ?
Fe3 O1 Fe2 137.1(2) . . ?
O1 Fe3 Cl6 108.67(15) . . ?
O1 Fe3 Cl5 108.75(16) . . ?
Cl6 Fe3 Cl5 114.96(6) . . ?
O1 Fe3 Cl4 113.08(15) . . ?
Cl6 Fe3 Cl4 108.15(7) . . ?
Cl5 Fe3 Cl4 103.27(7) . . ?
O2 Fe4 Cl7 112.51(7) . . ?
O2 Fe4 Cl9 113.12(6) . . ?
Cl7 Fe4 Cl9 104.83(8) . . ?
O2 Fe4 Cl8 110.58(5) . . ?
Cl7 Fe4 Cl8 107.09(7) . . ?
Cl9 Fe4 Cl8 108.36(6) . . ?
Fe4 O2 Fe4 180.0 2_767 . ?
C92 C91 C96 120.0 . . ?
C92 C91 H91A 120.0 . . ?
C96 C91 H91A 120.0 . . ?
C91 C92 C93 120.0 . . ?
C91 C92 Cl10 119.92(16) . . ?
C93 C92 Cl10 120.01(16) . . ?
C92 C93 C94 120.0 . . ?
C92 C93 H93A 120.0 . . ?
C94 C93 H93A 120.0 . . ?
C95 C94 C93 120.0 . . ?
C95 C94 H94A 120.0 . . ?
C93 C94 H94A 120.0 . . ?
C94 C95 C96 120.0 . . ?
C94 C95 H95A 120.0 . . ?
C96 C95 H95A 120.0 . . ?
C95 C96 C91 120.0 . . ?
C95 C96 H96A 120.0 . . ?
C91 C96 H96A 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 Fe1 N2 C25 -3.0(4) . . . . ?
N1 Fe1 N2 C25 178.7(4) . . . . ?
N5 Fe1 N2 C25 -94.3(4) . . . . ?
N7 Fe1 N2 C25 86.0(4) . . . . ?
N3 Fe1 N2 C21 179.8(4) . . . . ?
N1 Fe1 N2 C21 1.4(4) . . . . ?
N5 Fe1 N2 C21 88.5(4) . . . . ?
N7 Fe1 N2 C21 -91.3(4) . . . . ?
N3 Fe1 N6 C61 -94.3(4) . . . . ?
N1 Fe1 N6 C61 84.6(4) . . . . ?
N5 Fe1 N6 C61 -2.7(3) . . . . ?
N7 Fe1 N6 C61 177.1(4) . . . . ?
N3 Fe1 N6 C65 85.7(4) . . . . ?
N1 Fe1 N6 C65 -95.4(4) . . . . ?
N5 Fe1 N6 C65 177.2(4) . . . . ?
N7 Fe1 N6 C65 -3.0(3) . . . . ?
C15 N1 C11 C12 0.7(8) . . . . ?
Fe1 N1 C11 C12 -174.1(5) . . . . ?
N1 C11 C12 C13 0.2(10) . . . . ?
C11 C12 C13 C14 -1.1(11) . . . . ?
C12 C13 C14 C15 1.1(11) . . . . ?
C13 C14 C15 N1 -0.2(9) . . . . ?
C13 C14 C15 C21 177.1(6) . . . . ?
C11 N1 C15 C14 -0.7(8) . . . . ?
Fe1 N1 C15 C14 174.7(4) . . . . ?
C11 N1 C15 C21 -178.3(4) . . . . ?
Fe1 N1 C15 C21 -2.8(5) . . . . ?
C25 N2 C21 C22 -1.2(7) . . . . ?
Fe1 N2 C21 C22 176.0(4) . . . . ?
C25 N2 C21 C15 179.5(4) . . . . ?
Fe1 N2 C21 C15 -3.3(5) . . . . ?
C14 C15 C21 N2 -173.6(5) . . . . ?
N1 C15 C21 N2 3.8(6) . . . . ?
C14 C15 C21 C22 7.2(9) . . . . ?
N1 C15 C21 C22 -175.4(5) . . . . ?
N2 C21 C22 C23 1.3(7) . . . . ?
C15 C21 C22 C23 -179.6(5) . . . . ?
C21 C22 C23 C24 -1.0(7) . . . . ?
C21 C22 C23 C42 179.8(5) . . . . ?
C22 C23 C24 C25 0.6(7) . . . . ?
C42 C23 C24 C25 179.8(5) . . . . ?
C21 N2 C25 C24 0.8(7) . . . . ?
Fe1 N2 C25 C24 -176.4(4) . . . . ?
C21 N2 C25 C35 178.4(4) . . . . ?
Fe1 N2 C25 C35 1.2(5) . . . . ?
C23 C24 C25 N2 -0.5(7) . . . . ?
C23 C24 C25 C35 -177.6(5) . . . . ?
C35 N3 C31 C32 1.7(8) . . . . ?
Fe1 N3 C31 C32 -173.1(4) . . . . ?
N3 C31 C32 C33 0.4(9) . . . . ?
C31 C32 C33 C34 -3.0(9) . . . . ?
C32 C33 C34 C35 3.6(9) . . . . ?
C31 N3 C35 C34 -1.1(7) . . . . ?
Fe1 N3 C35 C34 174.4(4) . . . . ?
C31 N3 C35 C25 179.8(4) . . . . ?
Fe1 N3 C35 C25 -4.8(5) . . . . ?
C33 C34 C35 N3 -1.5(8) . . . . ?
C33 C34 C35 C25 177.5(5) . . . . ?
N2 C25 C35 N3 2.4(6) . . . . ?
C24 C25 C35 N3 179.8(5) . . . . ?
N2 C25 C35 C34 -176.7(5) . . . . ?
C24 C25 C35 C34 0.7(9) . . . . ?
C45 N4 C41 C42 -1.4(8) . . . . ?
N4 C41 C42 C43 -1.3(8) . . . . ?
N4 C41 C42 C23 -179.9(5) . . . . ?
C24 C23 C42 C43 -33.5(7) . . . . ?
C22 C23 C42 C43 145.7(5) . . . . ?
C24 C23 C42 C41 145.1(5) . . . . ?
C22 C23 C42 C41 -35.7(7) . . . . ?
C41 C42 C43 C44 2.4(8) . . . . ?
C23 C42 C43 C44 -178.9(5) . . . . ?
C42 C43 C44 C45 -1.0(9) . . . . ?
C41 N4 C45 C44 2.9(8) . . . . ?
C43 C44 C45 N4 -1.7(9) . . . . ?
C55 N5 C51 C52 -0.1(8) . . . . ?
Fe1 N5 C51 C52 -173.8(4) . . . . ?
N5 C51 C52 C53 0.0(9) . . . . ?
C51 C52 C53 C54 0.0(9) . . . . ?
C52 C53 C54 C55 0.0(8) . . . . ?
C53 C54 C55 N5 -0.1(8) . . . . ?
C53 C54 C55 C61 -179.2(5) . . . . ?
C51 N5 C55 C54 0.1(7) . . . . ?
Fe1 N5 C55 C54 174.6(4) . . . . ?
C51 N5 C55 C61 179.3(4) . . . . ?
Fe1 N5 C55 C61 -6.1(5) . . . . ?
C65 N6 C61 C62 0.1(7) . . . . ?
Fe1 N6 C61 C62 -179.9(4) . . . . ?
C65 N6 C61 C55 -179.9(4) . . . . ?
Fe1 N6 C61 C55 0.1(5) . . . . ?
C54 C55 C61 N6 -176.8(5) . . . . ?
N5 C55 C61 N6 4.0(6) . . . . ?
C54 C55 C61 C62 3.3(8) . . . . ?
N5 C55 C61 C62 -176.0(5) . . . . ?
N6 C61 C62 C63 -1.4(7) . . . . ?
C55 C61 C62 C63 178.5(5) . . . . ?
C61 C62 C63 C64 2.3(7) . . . . ?
C61 C62 C63 C82 -178.3(4) . . . . ?
C62 C63 C64 C65 -1.8(7) . . . . ?
C82 C63 C64 C65 178.8(4) . . . . ?
C61 N6 C65 C64 0.4(7) . . . . ?
Fe1 N6 C65 C64 -179.6(4) . . . . ?
C61 N6 C65 C75 -176.8(4) . . . . ?
Fe1 N6 C65 C75 3.3(5) . . . . ?
C63 C64 C65 N6 0.5(7) . . . . ?
C63 C64 C65 C75 177.1(5) . . . . ?
C75 N7 C71 C72 -1.6(7) . . . . ?
Fe1 N7 C71 C72 -179.8(4) . . . . ?
N7 C71 C72 C73 1.2(8) . . . . ?
C71 C72 C73 C74 0.0(8) . . . . ?
C72 C73 C74 C75 -0.7(8) . . . . ?
C71 N7 C75 C74 0.9(7) . . . . ?
Fe1 N7 C75 C74 179.3(4) . . . . ?
C71 N7 C75 C65 -179.2(4) . . . . ?
Fe1 N7 C75 C65 -0.7(5) . . . . ?
C73 C74 C75 N7 0.3(8) . . . . ?
C73 C74 C75 C65 -179.7(5) . . . . ?
N6 C65 C75 N7 -1.5(6) . . . . ?
C64 C65 C75 N7 -178.4(5) . . . . ?
N6 C65 C75 C74 178.5(5) . . . . ?
C64 C65 C75 C74 1.6(8) . . . . ?
C85 N8 C81 C82 -0.1(8) . . . . ?
N8 C81 C82 C83 0.4(8) . . . . ?
N8 C81 C82 C63 180.0(5) . . . . ?
C64 C63 C82 C81 -30.8(7) . . . . ?
C62 C63 C82 C81 149.8(5) . . . . ?
C64 C63 C82 C83 148.7(5) . . . . ?
C62 C63 C82 C83 -30.7(7) . . . . ?
C81 C82 C83 C84 -0.6(8) . . . . ?
C63 C82 C83 C84 179.8(5) . . . . ?
C82 C83 C84 C85 0.5(9) . . . . ?
C81 N8 C85 C84 0.0(8) . . . . ?
C83 C84 C85 N8 -0.2(9) . . . . ?
Cl3 Fe2 O1 Fe3 -93.0(4) . . . . ?
Cl1 Fe2 O1 Fe3 142.8(3) . . . . ?
Cl2 Fe2 O1 Fe3 25.1(4) . . . . ?
Fe2 O1 Fe3 Cl6 42.1(4) . . . . ?
Fe2 O1 Fe3 Cl5 -83.7(4) . . . . ?
Fe2 O1 Fe3 Cl4 162.2(3) . . . . ?
C96 C91 C92 C93 0.0 . . . . ?
C96 C91 C92 Cl10 -177.0(16) . . . . ?
C91 C92 C93 C94 0.0 . . . . ?
Cl10 C92 C93 C94 177.0(16) . . . . ?
C92 C93 C94 C95 0.0 . . . . ?
C93 C94 C95 C96 0.0 . . . . ?
C94 C95 C96 C91 0.0 . . . . ?
C92 C91 C96 C95 0.0 . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N8 H8 N4 0.79(6) 1.94(6) 2.731(7) 174(6) 1_665 yes

_refine_diff_density_max         1.920
_refine_diff_density_min         -0.927
_refine_diff_density_rms         0.164

