##############################################################################
###                                                                        ###
###           Full Paper (Acta Crystallographica Section C)                ###
###                                                                        ###
##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section C. It conforms to the editorial and technical    #
# requirements of Notes for Authors for Section C, and has been peer         #
# reviewed under the auspices of the IUCr Commission on Journals.            #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.1.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
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#                                                                            #
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data_global
_audit_creation_method
;
;
_journal_date_recd_electronic     2003-09-23
_journal_date_accepted     2003-11-06
_journal_name_full     'Acta Crystallographica, Section C'
_journal_year     2003
_journal_volume     59
_journal_issue     12
_journal_page_first     m561
_journal_page_last     m564
_journal_paper_category     FM
_publ_contact_author_name     'Bacsa, John'
_publ_contact_author_address
;
Department of Chemistry
Texas A&M University
PO Box 30012
College Station
Texas 77842-3012
USA
;
_publ_contact_author_email     jbacsa@mail.chem.tamu.edu
_publ_contact_author_fax     '(979)8457177'
_publ_contact_author_phone     '(979)8621485'
_publ_section_title
;
Two new soluble iron-oxo complexes:
[Fe₂(μ-O)(μ-O₂CCF₃)₂(O₂CCF₃)₂(C₁₀H₈N₂)₂] and
[Fe₄(μ₃-O)₂(μ-O₂CCF₃)₆(O₂CCF₃)₂(C₁₀H₈N₂)₂].
CF₃CO₂H
;
loop_
    _publ_author_name
    _publ_author_address
    'Bacsa, John'
;
Department of Chemistry
Texas A&M University
PO Box 30012
College Station
Texas 77842-3012
USA
;
    'Zhao, Hanhua'
;
Department of Chemistry
Texas A&M University
PO Box 30012
College Station
Texas 77842-3012
USA
;
    'Kim R. Dunbar'
;
Department of Chemistry
Texas A&M University
PO Box 30012
College Station
Texas 77842-3012
USA
;
data_I
_chemical_name_systematic
;
di-μ-trifluoroacetato-μ₃-oxo-bis[(2,2'-bipyridine-
κ²N,N')(trifluoroacetato-\kO)iron(III)]
;
_chemical_formula_moiety     'C28 H16 F12 Fe2 N4 O9'
_chemical_formula_sum     'C28 H16 F12 Fe2 N4 O9'
_chemical_formula_iupac     '[Fe2 O (C2 F3 O2)4 (C10 H8 N2)2]'
_chemical_formula_weight     892.15
_symmetry_cell_setting     Monoclinic
_symmetry_space_group_name_H-M     'P 21/n'
_symmetry_space_group_name_Hall     '-P 2yn'
loop_
    _symmetry_equiv_pos_as_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     10.3902(16)
_cell_length_b     16.751(3)
_cell_length_c     18.960(3)
_cell_angle_alpha     90.00
_cell_angle_beta     98.046(4)
_cell_angle_gamma     90.00
_cell_volume     3267.4(9)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     1562
_cell_measurement_theta_min     2.323
_cell_measurement_theta_max     25.327
_cell_measurement_temperature     110(2)
_exptl_crystal_description     'rectangular plate'
_exptl_crystal_colour     'light green'
_exptl_crystal_size_max     0.40
_exptl_crystal_size_mid     0.28
_exptl_crystal_size_min     0.06
_exptl_crystal_density_diffrn     1.814
_exptl_crystal_density_meas     'not measured'
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1776
_exptl_absorpt_coefficient_mu     1.016
_exptl_absorpt_correction_type     'multi-scan'
_exptl_absorpt_process_details     '(SADABS; Bruker, 2000)'
_exptl_absorpt_correction_T_min     0.627
_exptl_absorpt_correction_T_max     0.9415
_diffrn_ambient_temperature     110(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     'graphite'
_diffrn_measurement_device_type     'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method     'ω scans'
_diffrn_reflns_number     23339
_diffrn_reflns_av_R_equivalents     0.0365
_diffrn_reflns_av_sigmaI/netI     0.0499
_diffrn_reflns_theta_min     2.12
_diffrn_reflns_theta_max     27.48
_diffrn_reflns_theta_full     25.00
_diffrn_measured_fraction_theta_max     0.932
_diffrn_measured_fraction_theta_full     0.967
_diffrn_reflns_limit_h_min     -13
_diffrn_reflns_limit_h_max     13
_diffrn_reflns_limit_k_min     -20
_diffrn_reflns_limit_k_max     19
_diffrn_reflns_limit_l_min     -24
_diffrn_reflns_limit_l_max     23
_diffrn_standards_number     0
_diffrn_standards_decay_%     0
_refine_special_details
;
  Refinement of F² against ALL reflections.  The weighted R-factor wR and
  goodness of fit S are based on F², conventional R-factors R are based
  on F, with F set to zero for negative F². The threshold expression of
  F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
  not relevant to the choice of reflections for refinement.  R-factors based
  on F² are statistically about twice as large as those based on F, and R-
  factors based on ALL data will be even larger.
;
_reflns_number_total     6984
_reflns_number_gt     5087
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0651
_refine_ls_R_factor_gt     0.0431
_refine_ls_wR_factor_gt     0.1069
_refine_ls_wR_factor_ref     0.1179
_refine_ls_goodness_of_fit_ref     1.035
_refine_ls_restrained_S_all     1.038
_refine_ls_number_reflns     6984
_refine_ls_number_parameters     529
_refine_ls_number_restraints     53
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
          'calc w=1/[σ²(Fo²)+(0.0535P)²+2.838P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.649
_refine_diff_density_min     -0.581
_refine_ls_extinction_method     none
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C' 0.0033 0.0016
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'H' 'H' 0.0000 0.0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'N' 'N' 0.0061 0.0033
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O' 0.0106 0.0060
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'F' 'F' 0.0171 0.0103
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Fe' 'Fe' 0.3463 0.8444
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'SMART (Bruker, 2000)'
_computing_cell_refinement     'SAINT (Bruker, 2001)'
_computing_data_reduction     'SAINT'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1990)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'SHELXTL (Bruker, 2000)'
_computing_publication_material     ?
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    _atom_site_type_symbol
    Fe1 0.43527(3) 0.74658(2) 0.222850(19) 0.01535(11) Uani d . 1 . . Fe
    O1 0.29403(16) 0.79834(11) 0.18299(9) 0.0182(4) Uani d . 1 . . O
    N1 0.6074(2) 0.69739(14) 0.28681(11) 0.0185(5) Uani d . 1 . . N
    C1 0.6695(3) 0.63179(18) 0.26983(16) 0.0248(6) Uani d . 1 . . C
    H1 0.6328 0.6011 0.2299 0.030 Uiso calc R 1 . . H
    Fe2 0.14903(3) 0.75136(2) 0.142185(19) 0.01513(11) Uani d . 1 . . Fe
    O3 0.14830(16) 0.65214(11) 0.20689(9) 0.0191(4) Uani d . 1 . . O
    N2 0.4754(2) 0.82587(14) 0.31046(11) 0.0180(5) Uani d . 1 . . N
    C2 0.7856(3) 0.6071(2) 0.30852(17) 0.0320(7) Uani d . 1 . . C
    H2 0.8275 0.5600 0.2956 0.038 Uiso calc R 1 . . H
    O2 0.33033(16) 0.67154(11) 0.28610(9) 0.0191(4) Uani d . 1 . . O
    N3 -0.02584(19) 0.71101(14) 0.07478(11) 0.0178(5) Uani d . 1 . . N
    C3 0.8393(3) 0.6522(2) 0.36616(17) 0.0328(8) Uani d . 1 . . C
    H3 0.9195 0.6367 0.3931 0.039 Uiso calc R 1 . . H
    O5 0.24614(16) 0.67015(11) 0.07990(9) 0.0181(4) Uani d . 1 . . O
    N4 0.1236(2) 0.83200(14) 0.05422(11) 0.0175(5) Uani d . 1 . . N
    C4 0.7757(3) 0.71981(19) 0.38425(16) 0.0275(7) Uani d . 1 . . C
    H4 0.8110 0.7514 0.4239 0.033 Uiso calc R 1 . . H
    O4 0.42724(16) 0.64824(11) 0.15889(10) 0.0185(4) Uani d . 1 . . O
    C5 0.6589(2) 0.74102(17) 0.34350(15) 0.0209(6) Uani d . 1 . . C
    O6 0.55953(16) 0.80036(12) 0.16675(10) 0.0220(4) Uani d . 1 A . O
    C6 0.5830(2) 0.81208(17) 0.35773(14) 0.0196(6) Uani d . 1 . . C
    O7 0.4741(2) 0.77517(15) 0.05275(11) 0.0345(5) Uani d . 1 A . O
    C7 0.4017(3) 0.88894(18) 0.31873(15) 0.0235(6) Uani d . 1 . . C
    H7 0.3260 0.8975 0.2853 0.028 Uiso calc R 1 . . H
    O8 0.02617(17) 0.80909(12) 0.19572(10) 0.0235(4) Uani d . 1 B . O
    C8 0.4308(3) 0.94260(19) 0.37395(16) 0.0279(7) Uani d . 1 . . C
    H8 0.3774 0.9879 0.3781 0.033 Uiso calc R 1 . . H
    O9 0.1043(2) 0.78789(16) 0.31131(11) 0.0406(6) Uani d . 1 B . O
    C9 0.5399(3) 0.9283(2) 0.42299(16) 0.0311(7) Uani d . 1 . . C
    H9 0.5624 0.9638 0.4619 0.037 Uiso calc R 1 . . H
    C10 0.6156(3) 0.86229(19) 0.41501(15) 0.0272(7) Uani d . 1 . . C
    H10 0.6900 0.8515 0.4488 0.033 Uiso calc R 1 . . H
    C11 -0.1004(3) 0.65146(18) 0.09136(15) 0.0231(6) Uani d . 1 . . C
    H11 -0.0736 0.6220 0.1337 0.028 Uiso calc R 1 . . H
    C12 -0.2153(3) 0.63058(19) 0.04973(17) 0.0285(7) Uani d . 1 . . C
    H12 -0.2671 0.5882 0.0636 0.034 Uiso calc R 1 . . H
    C13 -0.2536(3) 0.67242(19) -0.01249(16) 0.0290(7) Uani d . 1 . . C
    H13 -0.3313 0.6584 -0.0426 0.035 Uiso calc R 1 . . H
    C14 -0.1775(3) 0.73495(18) -0.03045(16) 0.0239(6) Uani d . 1 . . C
    H14 -0.2022 0.7646 -0.0729 0.029 Uiso calc R 1 . . H
    C15 -0.0641(2) 0.75357(17) 0.01486(15) 0.0192(6) Uani d . 1 . . C
    C16 0.0202(2) 0.82160(17) 0.00319(14) 0.0177(6) Uani d . 1 . . C
    C17 -0.0025(3) 0.87369(18) -0.05423(14) 0.0232(6) Uani d . 1 . . C
    H17 -0.0740 0.8652 -0.0905 0.028 Uiso calc R 1 . . H
    C18 0.0791(3) 0.93755(19) -0.05834(15) 0.0266(7) Uani d . 1 . . C
    H18 0.0636 0.9740 -0.0969 0.032 Uiso calc R 1 . . H
    C19 0.1845(3) 0.94819(18) -0.00547(16) 0.0254(6) Uani d . 1 . . C
    H19 0.2420 0.9921 -0.0070 0.030 Uiso calc R 1 . . H
    C20 0.2037(2) 0.89333(17) 0.04935(14) 0.0206(6) Uani d . 1 . . C
    H20 0.2769 0.8995 0.0850 0.025 Uiso calc R 1 . . H
    C21 0.2243(2) 0.63977(17) 0.26316(14) 0.0178(6) Uani d . 1 . . C
    C22 0.1846(2) 0.57195(19) 0.31018(15) 0.0231(6) Uani d . 1 . . C
    F22A 0.27309(17) 0.51358(11) 0.31489(11) 0.0388(5) Uani d . 1 . . F
    F22C 0.07078(16) 0.53975(12) 0.28551(9) 0.0346(5) Uani d . 1 . . F
    C23 0.3540(2) 0.63930(16) 0.10127(14) 0.0163(5) Uani d . 1 . . C
    C24 0.4007(2) 0.57825(17) 0.05008(15) 0.0210(6) Uani d . 1 . . C
    F24A 0.31283(15) 0.52004(11) 0.03609(10) 0.0352(5) Uani d . 1 . . F
    F22B 0.17834(18) 0.59716(12) 0.37621(9) 0.0374(5) Uani d . 1 . . F
    F24B 0.51217(15) 0.54390(11) 0.07640(9) 0.0295(4) Uani d . 1 . . F
    F24C 0.41675(17) 0.61134(11) -0.01170(9) 0.0332(4) Uani d . 1 . . F
    C25 0.5417(2) 0.81094(17) 0.09976(15) 0.0215(6) Uani d D 1 . . C
    C27 0.0384(3) 0.82197(18) 0.26243(16) 0.0261(7) Uani d D 1 . . C
    C26A 0.6152(8) 0.8836(4) 0.0769(5) 0.0305(9) Uani d PD 0.36 A -1 C
    F26A 0.5795(6) 0.9041(4) 0.0090(3) 0.0381(6) Uani d PD 0.36 A -1 F
    F26B 0.7448(7) 0.8738(5) 0.0862(3) 0.0381(6) Uani d PD 0.36 A -1 F
    F26C 0.5847(6) 0.9463(4) 0.1146(4) 0.0381(6) Uani d PD 0.36 A -1 F
    C26B 0.6300(10) 0.8777(5) 0.0790(7) 0.0305(9) Uani d PD 0.28 A -2 C
    F26D 0.6301(11) 0.8915(8) 0.0085(5) 0.0381(6) Uani d PD 0.28 A -2 F
    F26E 0.7551(10) 0.8569(5) 0.1032(5) 0.0381(6) Uani d PD 0.28 A -2 F
    F26F 0.6180(8) 0.9510(6) 0.1078(5) 0.0381(6) Uani d PD 0.28 A -2 F
    C26C 0.6134(8) 0.8846(4) 0.0773(5) 0.0305(9) Uani d PD 0.36 A -3 C
    F26G 0.6174(9) 0.8808(6) 0.0069(4) 0.0381(6) Uani d PD 0.36 A -3 F
    F26H 0.7366(6) 0.8932(4) 0.1098(3) 0.0381(6) Uani d PD 0.36 A -3 F
    F26I 0.5504(6) 0.9514(4) 0.0902(3) 0.0381(6) Uani d PD 0.36 A -3 F
    C28A -0.0159(8) 0.9021(3) 0.2839(5) 0.0322(17) Uani d PD 0.36 B -4 C
    F28A 0.0788(5) 0.9521(4) 0.3117(3) 0.0476(7) Uani d PD 0.36 B -4 F
    F28B -0.0891(6) 0.9421(4) 0.2295(3) 0.0476(7) Uani d PD 0.36 B -4 F
    F28C -0.0999(6) 0.8951(5) 0.3328(4) 0.0476(7) Uani d PD 0.36 B -4 F
    C28B -0.0629(6) 0.8836(4) 0.2780(5) 0.0322(17) Uani d PD 0.43 B -5 C
    F28D -0.0393(5) 0.9535(3) 0.2465(3) 0.0476(7) Uani d PD 0.43 B -5 F
    F28E -0.0546(8) 0.8979(5) 0.3488(3) 0.0476(7) Uani d PD 0.43 B -5 F
    F28F -0.1852(4) 0.8628(3) 0.2567(3) 0.0476(7) Uani d PD 0.43 B -5 F
    C28C -0.0400(9) 0.8932(5) 0.2840(6) 0.0322(17) Uani d PD 0.21 B -6 C
    F28G 0.0261(10) 0.9613(6) 0.2811(6) 0.0476(7) Uani d PD 0.21 B -6 F
    F28H -0.0654(16) 0.8808(9) 0.3504(6) 0.0476(7) Uani d PD 0.21 B -6 F
    F28I -0.1553(9) 0.9041(7) 0.2429(5) 0.0476(7) Uani d PD 0.21 B -6 F
_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_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Fe1 O1 . 1.7793(17) yes
    Fe1 O6 . 1.9987(18) yes
    Fe1 O4 . 2.0403(19) yes
    Fe1 N2 . 2.122(2) yes
    Fe1 O2 . 2.1384(19) yes
    Fe1 N1 . 2.177(2) yes
    Fe1 Fe2 . 3.1492(6) yes
    O1 Fe2 . 1.7780(17) y
    N1 C1 . 1.336(4) ?
    N1 C5 . 1.347(3) ?
    C1 C2 . 1.384(4) ?
    C1 H1 . 0.9500 ?
    Fe2 O8 . 1.9894(19) yes
    Fe2 O3 . 2.0664(19) yes
    Fe2 N4 . 2.134(2) yes
    Fe2 O5 . 2.1440(18) yes
    Fe2 N3 . 2.177(2) yes
    O3 C21 . 1.252(3) yes
    N2 C7 . 1.326(4) ?
    N2 C6 . 1.352(3) ?
    C2 C3 . 1.380(5) ?
    C2 H2 . 0.9500 ?
    O2 C21 . 1.246(3) yes
    N3 C11 . 1.327(3) ?
    N3 C15 . 1.353(4) ?
    C3 C4 . 1.379(5) ?
    C3 H3 . 0.9500 ?
    O5 C23 . 1.249(3) yes
    N4 C20 . 1.334(3) ?
    N4 C16 . 1.353(3) ?
    C4 C5 . 1.390(4) ?
    C4 H4 . 0.9500 ?
    O4 C23 . 1.250(3) yes
    C5 C6 . 1.474(4) ?
    O6 C25 . 1.270(3) yes
    C6 C10 . 1.378(4) ?
    O7 C25 . 1.213(3) yes
    C7 C8 . 1.381(4) ?
    C7 H7 . 0.9500 ?
    O8 C27 . 1.272(3) yes
    C8 C9 . 1.383(4) ?
    C8 H8 . 0.9500 ?
    O9 C27 . 1.215(4) y
    C9 C10 . 1.378(4) ?
    C9 H9 . 0.9500 ?
    C10 H10 . 0.9500 ?
    C11 C12 . 1.381(4) ?
    C11 H11 . 0.9500 ?
    C12 C13 . 1.382(4) ?
    C12 H12 . 0.9500 ?
    C13 C14 . 1.383(4) ?
    C13 H13 . 0.9500 ?
    C14 C15 . 1.393(4) ?
    C14 H14 . 0.9500 ?
    C15 C16 . 1.473(4) ?
    C16 C17 . 1.389(4) ?
    C17 C18 . 1.374(4) ?
    C17 H17 . 0.9500 ?
    C18 C19 . 1.389(4) ?
    C18 H18 . 0.9500 ?
    C19 C20 . 1.381(4) ?
    C19 H19 . 0.9500 ?
    C20 H20 . 0.9500 ?
    C21 C22 . 1.535(4) n
    C22 F22C . 1.325(3) n
    C22 F22B . 1.332(3) n
    C22 F22A . 1.336(3) n
    C23 C24 . 1.535(4) n
    C24 F24B . 1.326(3) ?
    C24 F24C . 1.327(3) ?
    C24 F24A . 1.337(3) ?
    C25 C26A . 1.532(3) ?
    C25 C26C . 1.532(3) ?
    C25 C26B . 1.532(3) ?
    C27 C28C . 1.532(3) ?
    C27 C28B . 1.532(3) ?
    C27 C28A . 1.533(3) ?
    C26A F26C . 1.333(8) n
    C26A F26A . 1.334(8) n
    C26A F26B . 1.343(7) n
    C26B F26F . 1.357(8) ?
    C26B F26D . 1.357(8) ?
    C26B F26E . 1.362(9) ?
    C26C F26I . 1.337(8) ?
    C26C F26G . 1.343(8) ?
    C26C F26H . 1.349(8) ?
    C28A F28A . 1.343(8) ?
    C28A F28C . 1.366(8) ?
    C28A F28B . 1.367(8) ?
    C28B F28F . 1.325(7) ?
    C28B F28D . 1.352(7) ?
    C28B F28E . 1.355(7) ?
    C28C F28H . 1.337(9) ?
    C28C F28G . 1.338(9) ?
    C28C F28I . 1.347(9) ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    O1 Fe1 O6 . . 96.32(8) yes
    O1 Fe1 O4 . . 100.27(8) yes
    O6 Fe1 O4 . . 91.34(8) yes
    O1 Fe1 N2 . . 95.02(8) yes
    O6 Fe1 N2 . . 93.65(8) yes
    O4 Fe1 N2 . . 163.30(8) yes
    O1 Fe1 O2 . . 94.00(8) yes
    O6 Fe1 O2 . . 168.96(8) yes
    O4 Fe1 O2 . . 82.94(8) yes
    N2 Fe1 O2 . . 89.35(8) yes
    O1 Fe1 N1 . . 170.16(9) yes
    O6 Fe1 N1 . . 85.73(8) y
    O4 Fe1 N1 . . 89.29(8) yes
    N2 Fe1 N1 . . 75.22(9) yes
    O2 Fe1 N1 . . 84.77(7) yes
    Fe2 O1 Fe1 . . 124.57(11) y
    C1 N1 C5 . . 119.1(2) ?
    C1 N1 Fe1 . . 124.31(18) ?
    C5 N1 Fe1 . . 116.29(18) ?
    N1 C1 C2 . . 122.1(3) ?
    N1 C1 H1 . . 118.9 ?
    C2 C1 H1 . . 118.9 ?
    O1 Fe2 O8 . . 97.35(8) y
    O1 Fe2 O3 . . 99.84(8) y
    O8 Fe2 O3 . . 91.84(8) y
    O1 Fe2 N4 . . 93.70(8) y
    O8 Fe2 N4 . . 94.18(8) y
    O3 Fe2 N4 . . 164.35(8) y
    O1 Fe2 O5 . . 94.88(8) y
    O8 Fe2 O5 . . 167.04(8) y
    O3 Fe2 O5 . . 81.83(7) y
    N4 Fe2 O5 . . 89.28(8) y
    O1 Fe2 N3 . . 168.34(9) y
    O8 Fe2 N3 . . 84.72(8) y
    O3 Fe2 N3 . . 91.53(8) y
    N4 Fe2 N3 . . 74.68(8) y
    O5 Fe2 N3 . . 84.15(7) y
    C21 O3 Fe2 . . 125.77(18) ?
    C7 N2 C6 . . 119.7(2) ?
    C7 N2 Fe1 . . 122.53(18) ?
    C6 N2 Fe1 . . 117.75(19) ?
    C3 C2 C1 . . 118.8(3) ?
    C3 C2 H2 . . 120.6 ?
    C1 C2 H2 . . 120.6 ?
    C21 O2 Fe1 . . 123.42(17) ?
    C11 N3 C15 . . 118.8(2) ?
    C11 N3 Fe2 . . 124.12(18) ?
    C15 N3 Fe2 . . 116.89(18) ?
    C4 C3 C2 . . 119.4(3) ?
    C4 C3 H3 . . 120.3 ?
    C2 C3 H3 . . 120.3 ?
    C23 O5 Fe2 . . 123.63(17) ?
    C20 N4 C16 . . 119.4(2) ?
    C20 N4 Fe2 . . 122.12(17) ?
    C16 N4 Fe2 . . 118.47(18) ?
    C3 C4 C5 . . 118.9(3) ?
    C3 C4 H4 . . 120.6 ?
    C5 C4 H4 . . 120.6 ?
    C23 O4 Fe1 . . 125.84(18) ?
    N1 C5 C4 . . 121.6(3) ?
    N1 C5 C6 . . 114.9(2) ?
    C4 C5 C6 . . 123.5(3) ?
    C25 O6 Fe1 . . 125.49(16) ?
    N2 C6 C10 . . 120.5(3) ?
    N2 C6 C5 . . 115.5(2) ?
    C10 C6 C5 . . 123.9(2) ?
    N2 C7 C8 . . 122.7(3) ?
    N2 C7 H7 . . 118.7 ?
    C8 C7 H7 . . 118.7 ?
    C27 O8 Fe2 . . 127.44(17) ?
    C7 C8 C9 . . 118.0(3) ?
    C7 C8 H8 . . 121.0 ?
    C9 C8 H8 . . 121.0 ?
    C10 C9 C8 . . 119.5(3) ?
    C10 C9 H9 . . 120.3 ?
    C8 C9 H9 . . 120.3 ?
    C6 C10 C9 . . 119.7(3) ?
    C6 C10 H10 . . 120.2 ?
    C9 C10 H10 . . 120.2 ?
    N3 C11 C12 . . 122.8(3) ?
    N3 C11 H11 . . 118.6 ?
    C12 C11 H11 . . 118.6 ?
    C11 C12 C13 . . 118.8(3) ?
    C11 C12 H12 . . 120.6 ?
    C13 C12 H12 . . 120.6 ?
    C12 C13 C14 . . 119.2(3) ?
    C12 C13 H13 . . 120.4 ?
    C14 C13 H13 . . 120.4 ?
    C13 C14 C15 . . 118.8(3) ?
    C13 C14 H14 . . 120.6 ?
    C15 C14 H14 . . 120.6 ?
    N3 C15 C14 . . 121.6(3) ?
    N3 C15 C16 . . 115.0(2) ?
    C14 C15 C16 . . 123.4(3) ?
    N4 C16 C17 . . 120.7(3) ?
    N4 C16 C15 . . 114.9(2) ?
    C17 C16 C15 . . 124.4(2) ?
    C18 C17 C16 . . 119.7(2) ?
    C18 C17 H17 . . 120.2 ?
    C16 C17 H17 . . 120.2 ?
    C17 C18 C19 . . 119.3(3) ?
    C17 C18 H18 . . 120.3 ?
    C19 C18 H18 . . 120.3 ?
    C20 C19 C18 . . 118.3(3) ?
    C20 C19 H19 . . 120.8 ?
    C18 C19 H19 . . 120.8 ?
    N4 C20 C19 . . 122.6(3) ?
    N4 C20 H20 . . 118.7 ?
    C19 C20 H20 . . 118.7 ?
    O2 C21 O3 . . 130.4(3) ?
    O2 C21 C22 . . 114.2(2) ?
    O3 C21 C22 . . 115.4(2) ?
    F22C C22 F22B . . 107.6(2) ?
    F22C C22 F22A . . 107.3(2) ?
    F22B C22 F22A . . 107.0(2) ?
    F22C C22 C21 . . 113.3(2) ?
    F22B C22 C21 . . 111.3(2) ?
    F22A C22 C21 . . 110.0(2) ?
    O5 C23 O4 . . 130.0(3) ?
    O5 C23 C24 . . 114.8(2) ?
    O4 C23 C24 . . 115.1(2) ?
    F24B C24 F24C . . 107.6(2) ?
    F24B C24 F24A . . 107.1(2) ?
    F24C C24 F24A . . 107.2(2) ?
    F24B C24 C23 . . 112.8(2) ?
    F24C C24 C23 . . 111.7(2) ?
    F24A C24 C23 . . 110.1(2) ?
    O7 C25 O6 . . 130.9(3) ?
    O7 C25 C26A . . 116.4(4) ?
    O6 C25 C26A . . 112.7(4) ?
    O7 C25 C26C . . 116.6(4) ?
    O6 C25 C26C . . 112.5(4) ?
    O7 C25 C26B . . 118.5(5) ?
    O6 C25 C26B . . 110.5(5) ?
    O9 C27 O8 . . 130.3(3) ?
    O9 C27 C28C . . 115.2(5) ?
    O8 C27 C28C . . 114.5(5) ?
    O9 C27 C28B . . 119.9(4) ?
    O8 C27 C28B . . 109.3(4) ?
    O9 C27 C28A . . 113.5(4) ?
    O8 C27 C28A . . 115.0(4) ?
    F26C C26A F26A . . 105.1(6) ?
    F26C C26A F26B . . 109.6(6) ?
    F26A C26A F26B . . 107.3(6) ?
    F26C C26A C25 . . 107.9(6) ?
    F26A C26A C25 . . 113.3(6) ?
    F26B C26A C25 . . 113.3(6) ?
    F26F C26B F26D . . 104.8(6) ?
    F26F C26B F26E . . 103.4(7) ?
    F26D C26B F26E . . 104.1(7) ?
    F26F C26B C25 . . 117.7(8) ?
    F26D C26B C25 . . 117.4(9) ?
    F26E C26B C25 . . 107.7(8) ?
    F26I C26C F26G . . 107.9(6) ?
    F26I C26C F26H . . 106.6(6) ?
    F26G C26C F26H . . 107.4(6) ?
    F26I C26C C25 . . 110.7(6) ?
    F26G C26C C25 . . 108.8(7) ?
    F26H C26C C25 . . 115.2(6) ?
    F28A C28A F28C . . 106.8(6) ?
    F28A C28A F28B . . 106.9(6) ?
    F28C C28A F28B . . 102.3(5) ?
    F28A C28A C27 . . 112.0(5) ?
    F28C C28A C27 . . 113.5(7) ?
    F28B C28A C27 . . 114.6(6) ?
    F28F C28B F28D . . 108.6(6) ?
    F28F C28B F28E . . 105.9(5) ?
    F28D C28B F28E . . 107.1(6) ?
    F28F C28B C27 . . 114.8(5) ?
    F28D C28B C27 . . 109.0(5) ?
    F28E C28B C27 . . 111.1(7) ?
    F28H C28C F28G . . 109.9(8) ?
    F28H C28C F28I . . 106.9(8) ?
    F28G C28C F28I . . 106.3(7) ?
    F28H C28C C27 . . 108.2(11) ?
    F28G C28C C27 . . 111.0(7) ?
    F28I C28C C27 . . 114.4(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_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    O6 Fe1 O1 Fe2 . . . . 125.62(12) ?
    O4 Fe1 O1 Fe2 . . . . 33.11(13) ?
    N2 Fe1 O1 Fe2 . . . . -140.13(12) ?
    O2 Fe1 O1 Fe2 . . . . -50.43(12) ?
    O6 Fe1 N1 C1 . . . . -84.1(2) ?
    O4 Fe1 N1 C1 . . . . 7.3(2) ?
    N2 Fe1 N1 C1 . . . . -179.0(2) ?
    O2 Fe1 N1 C1 . . . . 90.3(2) ?
    O6 Fe1 N1 C5 . . . . 89.9(2) ?
    O4 Fe1 N1 C5 . . . . -178.7(2) ?
    N2 Fe1 N1 C5 . . . . -5.00(19) ?
    O2 Fe1 N1 C5 . . . . -95.7(2) ?
    Fe1 N1 C1 C2 . . . . 173.7(2) ?
    Fe1 O1 Fe2 O8 . . . . 127.53(12) ?
    Fe1 O1 Fe2 O3 . . . . 34.36(13) ?
    Fe1 O1 Fe2 N4 . . . . -137.77(12) ?
    Fe1 O1 Fe2 O5 . . . . -48.17(12) ?
    Fe1 O1 Fe2 N3 . . . . -132.9(4) ?
    O1 Fe2 O3 C21 . . . . 7.8(2) ?
    O8 Fe2 O3 C21 . . . . -90.0(2) ?
    N4 Fe2 O3 C21 . . . . 157.4(3) ?
    O5 Fe2 O3 C21 . . . . 101.4(2) ?
    N3 Fe2 O3 C21 . . . . -174.8(2) ?
    O1 Fe1 N2 C7 . . . . -0.1(2) ?
    O6 Fe1 N2 C7 . . . . 96.5(2) ?
    O4 Fe1 N2 C7 . . . . -156.4(2) ?
    O2 Fe1 N2 C7 . . . . -94.1(2) ?
    N1 Fe1 N2 C7 . . . . -178.9(2) ?
    O1 Fe1 N2 C6 . . . . -177.83(19) ?
    O6 Fe1 N2 C6 . . . . -81.15(19) ?
    O4 Fe1 N2 C6 . . . . 26.0(4) ?
    O2 Fe1 N2 C6 . . . . 88.22(19) ?
    N1 Fe1 N2 C6 . . . . 3.46(18) ?
    N1 C1 C2 C3 . . . . -0.5(5) ?
    O1 Fe1 O2 C21 . . . . 42.4(2) ?
    O6 Fe1 O2 C21 . . . . -116.7(4) ?
    O4 Fe1 O2 C21 . . . . -57.5(2) ?
    N2 Fe1 O2 C21 . . . . 137.4(2) ?
    N1 Fe1 O2 C21 . . . . -147.4(2) ?
    O1 Fe2 N3 C11 . . . . 179.0(4) ?
    O8 Fe2 N3 C11 . . . . -80.1(2) ?
    O3 Fe2 N3 C11 . . . . 11.6(2) ?
    N4 Fe2 N3 C11 . . . . -175.9(2) ?
    O5 Fe2 N3 C11 . . . . 93.2(2) ?
    O1 Fe2 N3 C15 . . . . -5.7(5) ?
    O8 Fe2 N3 C15 . . . . 95.15(19) ?
    O3 Fe2 N3 C15 . . . . -173.14(19) ?
    N4 Fe2 N3 C15 . . . . -0.66(18) ?
    O5 Fe2 N3 C15 . . . . -91.52(19) ?
    C1 C2 C3 C4 . . . . 0.8(5) ?
    O1 Fe2 O5 C23 . . . . 35.9(2) ?
    O8 Fe2 O5 C23 . . . . -124.8(3) ?
    O3 Fe2 O5 C23 . . . . -63.4(2) ?
    N4 Fe2 O5 C23 . . . . 129.5(2) ?
    N3 Fe2 O5 C23 . . . . -155.8(2) ?
    O1 Fe2 N4 C20 . . . . -2.7(2) ?
    O8 Fe2 N4 C20 . . . . 95.0(2) ?
    O3 Fe2 N4 C20 . . . . -152.7(3) ?
    O5 Fe2 N4 C20 . . . . -97.5(2) ?
    N3 Fe2 N4 C20 . . . . 178.3(2) ?
    O1 Fe2 N4 C16 . . . . 179.50(19) ?
    O8 Fe2 N4 C16 . . . . -82.8(2) ?
    O3 Fe2 N4 C16 . . . . 29.5(4) ?
    O5 Fe2 N4 C16 . . . . 84.66(19) ?
    N3 Fe2 N4 C16 . . . . 0.53(18) ?
    C2 C3 C4 C5 . . . . -0.3(5) ?
    O1 Fe1 O4 C23 . . . . 11.3(2) ?
    O6 Fe1 O4 C23 . . . . -85.4(2) ?
    N2 Fe1 O4 C23 . . . . 167.2(3) ?
    O2 Fe1 O4 C23 . . . . 104.1(2) ?
    N1 Fe1 O4 C23 . . . . -171.1(2) ?
    C1 N1 C5 C4 . . . . 0.6(4) ?
    Fe1 N1 C5 C4 . . . . -173.7(2) ?
    C1 N1 C5 C6 . . . . -180.0(2) ?
    Fe1 N1 C5 C6 . . . . 5.7(3) ?
    C3 C4 C5 N1 . . . . -0.4(4) ?
    C3 C4 C5 C6 . . . . -179.7(3) ?
    O1 Fe1 O6 C25 . . . . -46.9(2) ?
    O4 Fe1 O6 C25 . . . . 53.6(2) ?
    N2 Fe1 O6 C25 . . . . -142.4(2) ?
    O2 Fe1 O6 C25 . . . . 112.1(4) ?
    N1 Fe1 O6 C25 . . . . 142.8(2) ?
    C7 N2 C6 C10 . . . . 1.0(4) ?
    Fe1 N2 C6 C10 . . . . 178.8(2) ?
    C7 N2 C6 C5 . . . . -179.4(2) ?
    Fe1 N2 C6 C5 . . . . -1.6(3) ?
    N1 C5 C6 N2 . . . . -2.8(4) ?
    C4 C5 C6 N2 . . . . 176.6(3) ?
    N1 C5 C6 C10 . . . . 176.8(3) ?
    C4 C5 C6 C10 . . . . -3.8(4) ?
    C6 N2 C7 C8 . . . . 0.6(4) ?
    Fe1 N2 C7 C8 . . . . -177.1(2) ?
    O1 Fe2 O8 C27 . . . . -46.1(2) ?
    O3 Fe2 O8 C27 . . . . 54.1(2) ?
    N4 Fe2 O8 C27 . . . . -140.4(2) ?
    O5 Fe2 O8 C27 . . . . 114.5(3) ?
    N3 Fe2 O8 C27 . . . . 145.5(2) ?
    N2 C7 C8 C9 . . . . -1.3(5) ?
    C7 C8 C9 C10 . . . . 0.5(5) ?
    N2 C6 C10 C9 . . . . -1.8(4) ?
    C5 C6 C10 C9 . . . . 178.6(3) ?
    C8 C9 C10 C6 . . . . 1.0(5) ?
    C15 N3 C11 C12 . . . . 0.5(4) ?
    Fe2 N3 C11 C12 . . . . 175.7(2) ?
    N3 C11 C12 C13 . . . . 1.1(5) ?
    C11 C12 C13 C14 . . . . -1.4(5) ?
    C12 C13 C14 C15 . . . . 0.2(4) ?
    C11 N3 C15 C14 . . . . -1.7(4) ?
    Fe2 N3 C15 C14 . . . . -177.3(2) ?
    C11 N3 C15 C16 . . . . 176.2(2) ?
    Fe2 N3 C15 C16 . . . . 0.7(3) ?
    C13 C14 C15 N3 . . . . 1.4(4) ?
    C13 C14 C15 C16 . . . . -176.4(3) ?
    C20 N4 C16 C17 . . . . 0.5(4) ?
    Fe2 N4 C16 C17 . . . . 178.4(2) ?
    C20 N4 C16 C15 . . . . -178.2(2) ?
    Fe2 N4 C16 C15 . . . . -0.3(3) ?
    N3 C15 C16 N4 . . . . -0.2(3) ?
    C14 C15 C16 N4 . . . . 177.7(3) ?
    N3 C15 C16 C17 . . . . -178.9(2) ?
    C14 C15 C16 C17 . . . . -1.0(4) ?
    N4 C16 C17 C18 . . . . -1.6(4) ?
    C15 C16 C17 C18 . . . . 177.0(3) ?
    C16 C17 C18 C19 . . . . 1.1(4) ?
    C17 C18 C19 C20 . . . . 0.4(4) ?
    C16 N4 C20 C19 . . . . 1.1(4) ?
    Fe2 N4 C20 C19 . . . . -176.7(2) ?
    C18 C19 C20 N4 . . . . -1.6(4) ?
    Fe1 O2 C21 O3 . . . . -12.1(4) ?
    Fe1 O2 C21 C22 . . . . 164.62(17) ?
    Fe2 O3 C21 O2 . . . . -16.8(4) ?
    Fe2 O3 C21 C22 . . . . 166.49(17) ?
    O2 C21 C22 F22C . . . . 179.0(2) ?
    O3 C21 C22 F22C . . . . -3.7(4) ?
    O2 C21 C22 F22B . . . . 57.6(3) ?
    O3 C21 C22 F22B . . . . -125.1(3) ?
    O2 C21 C22 F22A . . . . -60.9(3) ?
    O3 C21 C22 F22A . . . . 116.4(3) ?
    Fe2 O5 C23 O4 . . . . -1.3(4) ?
    Fe2 O5 C23 C24 . . . . 175.72(16) ?
    Fe1 O4 C23 O5 . . . . -26.2(4) ?
    Fe1 O4 C23 C24 . . . . 156.87(17) ?
    O5 C23 C24 F24B . . . . -176.7(2) ?
    O4 C23 C24 F24B . . . . 0.8(3) ?
    O5 C23 C24 F24C . . . . 62.0(3) ?
    O4 C23 C24 F24C . . . . -120.6(3) ?
    O5 C23 C24 F24A . . . . -57.0(3) ?
    O4 C23 C24 F24A . . . . 120.4(3) ?
    Fe1 O6 C25 O7 . . . . -24.1(5) ?
    Fe1 O6 C25 C26A . . . . 153.1(4) ?
    Fe1 O6 C25 C26C . . . . 152.0(4) ?
    Fe1 O6 C25 C26B . . . . 160.1(5) ?
    Fe2 O8 C27 O9 . . . . -21.1(5) ?
    Fe2 O8 C27 C28C . . . . 157.2(5) ?
    Fe2 O8 C27 C28B . . . . 167.7(3) ?
    Fe2 O8 C27 C28A . . . . 145.1(4) ?
    O7 C25 C26A F26C . . . . 125.0(6) ?
    O6 C25 C26A F26A . . . . -168.5(5) ?
    O7 C25 C26A F26B . . . . -113.4(6) ?
    O7 C25 C26B F26F . . . . 124.9(8) ?
    O6 C25 C26B F26F . . . . -58.7(10) ?
    O7 C25 C26B F26D . . . . -1.8(11) ?
    O6 C25 C26B F26D . . . . 174.6(8) ?
    O7 C25 C26B F26E . . . . -118.8(7) ?
    O6 C25 C26B F26E . . . . 57.6(8) ?
    O7 C25 C26C F26I . . . . 99.8(7) ?
    O6 C25 C26C F26I . . . . -76.9(7) ?
    O7 C25 C26C F26G . . . . -18.6(8) ?
    O6 C25 C26C F26G . . . . 164.7(6) ?
    O7 C25 C26C F26H . . . . -139.2(6) ?
    O6 C25 C26C F26H . . . . 44.1(8) ?
    O9 C27 C28A F28A . . . . 57.3(8) ?
    O8 C27 C28A F28A . . . . -111.2(6) ?
    O9 C27 C28A F28C . . . . -63.7(7) ?
    O8 C27 C28A F28C . . . . 127.8(6) ?
    O9 C27 C28A F28B . . . . 179.3(5) ?
    O8 C27 C28A F28B . . . . 10.7(8) ?
    O9 C27 C28B F28F . . . . -113.5(6) ?
    O8 C27 C28B F28F . . . . 58.8(7) ?
    O9 C27 C28B F28D . . . . 124.4(5) ?
    O8 C27 C28B F28D . . . . -63.3(6) ?
    O9 C27 C28B F28E . . . . 6.6(7) ?
    O8 C27 C28B F28E . . . . 178.9(5) ?
    O9 C27 C28C F28H . . . . -27.8(9) ?
    O8 C27 C28C F28H . . . . 153.6(7) ?
    O9 C27 C28C F28G . . . . 92.8(9) ?
    O8 C27 C28C F28G . . . . -85.7(9) ?
    O9 C27 C28C F28I . . . . -146.8(8) ?
    O8 C27 C28C F28I . . . . 34.6(10) ?
    O2 Fe1 Fe2 O3 . . . . -17.45(8) ?
    O4 Fe1 Fe2 O5 . . . . -16.31(8) ?
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    C1 H1 O4 . 0.95 2.49 3.059(3) 119
    C7 H7 O1 . 0.95 2.54 3.062(3) 115
    C20 H20 O1 . 0.95 2.50 3.028(3) 115
    C11 H11 O3 . 0.95 2.57 3.145(3) 119
    C20 H20 F22A 2 0.95 2.79 3.251(3) 111
    C17 H17 F22B 4_575 0.95 2.64 3.428(3) 141
    C2 H2 F22C 1_655 0.95 2.58 3.257(3) 128
    C12 H12 F24A 3_565 0.95 2.61 3.095(3) 112
    C12 H12 F24B 1_455 0.95 2.45 3.284(3) 146
    C10 H10 F24C 4_676 0.95 2.45 3.271(3) 144
data_II
_chemical_name_systematic
;
bis(2,2'-bipyridine)di-μ₃-oxo-hexa-μ-trifluoroacetato-
bis(trifluoroacetato)tetrairon(III) trifluoroacetic acid solvate
;
_chemical_formula_moiety     'C36 H16 F24 Fe4 N4 O18, C2 H F3 O2'
_chemical_formula_sum     'C38 H17 F27 Fe4 N4 O20'
_chemical_formula_iupac     '[Fe4 O2 (C2 F3 O2)8 (C10 H8 N2)2], C2 H F3 O2'
_chemical_formula_weight     1585.96
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     P21/n
_symmetry_space_group_name_Hall     '-P 2yn'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x+1/2, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x-1/2, -y-1/2, z-1/2'
_cell_length_a     12.733(3)
_cell_length_b     19.015(4)
_cell_length_c     22.222(4)
_cell_angle_alpha     90.00
_cell_angle_beta     91.63(3)
_cell_angle_gamma     90.00
_cell_volume     5378(2)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     2413
_cell_measurement_theta_min     2.313
_cell_measurement_theta_max     26.619
_cell_measurement_temperature     173(2)
_exptl_crystal_description     'block'
_exptl_crystal_colour     'red brown'
_exptl_crystal_size_max     0.35
_exptl_crystal_size_mid     0.27
_exptl_crystal_size_min     0.19
_exptl_crystal_density_diffrn     1.959
_exptl_crystal_density_meas     'not measured'
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     3120
_exptl_absorpt_coefficient_mu     1.229
_exptl_absorpt_correction_type     'multi-scan'
_exptl_absorpt_process_details     '(SADABS; Bruker, 2000)'
_exptl_absorpt_correction_T_min     0.6701
_exptl_absorpt_correction_T_max     0.8027
_exptl_special_details
;
  The structure shows considerable disorder and this contributes to
  diffuse scattering.  The data collection nominally covered a hemisphere of
  reciprocal space, by a combination of three sets of exposures; each set had a
  different φ angle for the crystal and each exposure covered 0.3° in ω.
  The crystal-to-detector distance was 4.97 cm.  Crystal decay was
  monitored by repeating the initial 50 frames at the end of data collection
  and analyzing the duplicate reflections.  Decay was found to be less than
  1%, and no decay correction was therefore applied.
;
_diffrn_ambient_temperature     173(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     'graphite'
_diffrn_measurement_device_type     'Bruker SMART 1000 CCD area-detector'
_diffrn_measurement_method     'ω scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     24224
_diffrn_reflns_av_R_equivalents     0.0401
_diffrn_reflns_av_sigmaI/netI     0.0635
_diffrn_reflns_theta_min     2.84
_diffrn_reflns_theta_max     26.93
_diffrn_reflns_theta_full     25.00
_diffrn_measured_fraction_theta_max     0.898
_diffrn_measured_fraction_theta_full     0.986
_diffrn_reflns_limit_h_min     -14
_diffrn_reflns_limit_h_max     16
_diffrn_reflns_limit_k_min     -24
_diffrn_reflns_limit_k_max     21
_diffrn_reflns_limit_l_min     -25
_diffrn_reflns_limit_l_max     28
_diffrn_standards_number     0
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     0
_refine_special_details
;
  The slightly large R-factor is a consequence of residual disorder which was
  not treated by the disorder model.
  Refinement of F² against ALL reflections.  The weighted R-factor wR and
  goodness of fit S are based on F², conventional R-factors R are based
  on F, with F set to zero for negative F². The threshold expression of
  F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
  not relevant to the choice of reflections for refinement.  R-factors based
  on F² are statistically about twice as large as those based on F, and R-
  factors based on ALL data will be even larger.
;
_reflns_number_total     10470
_reflns_number_gt     7787
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0868
_refine_ls_R_factor_gt     0.0603
_refine_ls_wR_factor_gt     0.1244
_refine_ls_wR_factor_ref     0.1356
_refine_ls_goodness_of_fit_ref     1.069
_refine_ls_restrained_S_all     1.069
_refine_ls_number_reflns     10470
_refine_ls_number_parameters     972
_refine_ls_number_restraints     190
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
        'calc w=1/[σ²(Fo²)+(0.0406P)²+19.8269P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.847
_refine_diff_density_min     -0.602
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     none
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C' 0.0033 0.0016
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'H' 'H' 0.0000 0.0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'N' 'N' 0.0061 0.0033
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O' 0.0106 0.0060
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'F' 'F' 0.0171 0.0103
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Fe' 'Fe' 0.3463 0.8444
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'SMART (Bruker, 2000)'
_computing_cell_refinement     'SAINT (Bruker, 2001)'
_computing_data_reduction     'SAINT '
_computing_structure_solution     'SHELXS97 (Sheldrick, 1990)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'SHELXTL (Bruker, 2000)'
_computing_publication_material     ?
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    _atom_site_type_symbol
    Fe1 0.74755(5) 0.86143(4) 0.02426(3) 0.02201(17) Uani d . 1 . . Fe
    N1 0.6257(3) 0.9266(2) 0.05406(19) 0.0271(9) Uani d . 1 . . N
    C1 0.5431(4) 0.9022(3) 0.0847(2) 0.0302(12) Uani d . 1 . . C
    H1 0.5372 0.8531 0.0912 0.036 Uiso calc R 1 . . H
    Fe2 0.77697(5) 0.57498(3) 0.12922(3) 0.01729(15) Uani d . 1 . . Fe
    O2 0.8396(2) 0.89221(17) 0.09778(15) 0.0239(7) Uani d . 1 A . O
    N2 0.7882(3) 0.9642(2) -0.00781(19) 0.0321(10) Uani d . 1 . . N
    C2 0.4669(5) 0.9460(3) 0.1067(3) 0.0370(13) Uani d . 1 . . C
    H2 0.4101 0.9274 0.1285 0.044 Uiso calc R 1 . . H
    Fe3 0.71594(5) 0.74359(3) 0.14182(3) 0.01720(15) Uani d . 1 . . Fe
    O3 0.7534(2) 0.84080(16) 0.17338(14) 0.0216(7) Uani d . 1 A . O
    N3 0.6472(3) 0.5079(2) 0.11824(17) 0.0202(8) Uani d . 1 . . N
    C3 0.4745(5) 1.0167(3) 0.0967(3) 0.0445(15) Uani d . 1 . . C
    H3 0.4225 1.0478 0.1111 0.053 Uiso calc R 1 . . H
    Fe4 0.69063(5) 0.69184(3) 0.01983(3) 0.01874(16) Uani d . 1 . . Fe
    O4 0.6751(3) 0.84766(17) -0.05909(15) 0.0256(8) Uani d . 1 B . O
    N4 0.8367(3) 0.4771(2) 0.16003(17) 0.0203(8) Uani d . 1 . . N
    C4 0.5579(5) 1.0426(3) 0.0655(3) 0.0410(14) Uani d . 1 . . C
    H4 0.5640 1.0917 0.0584 0.049 Uiso calc R 1 . . H
    O5 0.6746(3) 0.72999(16) -0.06602(14) 0.0235(7) Uani d . 1 B . O
    C5 0.6332(4) 0.9966(3) 0.0446(2) 0.0328(12) Uani d . 1 . . C
    O6 0.8775(3) 0.81746(18) -0.01111(15) 0.0273(8) Uani d . 1 C . O
    C6 0.7252(5) 1.0175(3) 0.0096(2) 0.0344(13) Uani d . 1 . . C
    O7 0.8532(2) 0.70132(17) 0.00328(15) 0.0240(7) Uani d . 1 C . O
    C7 0.7468(5) 1.0863(3) -0.0053(3) 0.0456(16) Uani d . 1 . . C
    H7 0.7022 1.1234 0.0070 0.055 Uiso calc R 1 . . H
    O8 0.9178(2) 0.62230(17) 0.14564(15) 0.0231(7) Uani d . 1 D . O
    C8 0.8344(6) 1.1002(4) -0.0383(3) 0.0558(19) Uani d . 1 . . C
    H8 0.8499 1.1471 -0.0496 0.067 Uiso calc R 1 . . H
    O9 0.8806(2) 0.73750(16) 0.13930(14) 0.0197(7) Uani d . 1 D . O
    C9 0.8986(5) 1.0470(4) -0.0548(3) 0.0472(17) Uani d . 1 . . C
    H9 0.9600 1.0566 -0.0767 0.057 Uiso calc R 1 . . H
    O10 0.8316(2) 0.54415(17) 0.04785(15) 0.0241(7) Uani d . 1 E . O
    C10 0.8734(5) 0.9781(3) -0.0393(3) 0.0432(15) Uani d . 1 . . C
    H10 0.9174 0.9406 -0.0513 0.052 Uiso calc R 1 . . H
    O11 0.7180(2) 0.59633(16) -0.01766(14) 0.0220(7) Uani d . 1 E . O
    C11 0.5530(4) 0.5292(3) 0.0967(2) 0.0258(11) Uani d . 1 . . C
    H11 0.5445 0.5768 0.0845 0.031 Uiso calc R 1 . . H
    O12 0.7448(2) 0.58945(17) 0.21833(14) 0.0233(7) Uani d . 1 F . O
    C12 0.4686(4) 0.4845(3) 0.0916(2) 0.0303(12) Uani d . 1 . . C
    H12 0.4028 0.5007 0.0758 0.036 Uiso calc R 1 . . H
    O13 0.7328(2) 0.70677(16) 0.22822(14) 0.0215(7) Uani d . 1 F . O
    C13 0.4813(4) 0.4160(3) 0.1098(2) 0.0309(12) Uani d . 1 . . C
    H13 0.4236 0.3844 0.1078 0.037 Uiso calc R 1 . . H
    O14 0.5644(2) 0.75827(17) 0.16000(15) 0.0238(7) Uani d . 1 G . O
    C14 0.5782(4) 0.3935(3) 0.1311(2) 0.0288(11) Uani d . 1 . . C
    H14 0.5882 0.3460 0.1430 0.035 Uiso calc R 1 . . H
    O15 0.5163(3) 0.65303(19) 0.19439(17) 0.0352(9) Uani d . 1 G . O
    C15 0.6608(4) 0.4407(2) 0.1349(2) 0.0212(10) Uani d . 1 . . C
    O16 0.5370(2) 0.67776(17) 0.01894(15) 0.0240(7) Uani d . 1 H . O
    C16 0.7685(4) 0.4233(2) 0.1577(2) 0.0237(10) Uani d . 1 . . C
    O17 0.4680(3) 0.7795(2) -0.01451(19) 0.0430(10) Uani d . 1 H . O
    C17 0.7967(4) 0.3572(3) 0.1782(2) 0.0277(11) Uani d . 1 . . C
    H17 0.7471 0.3199 0.1772 0.033 Uiso calc R 1 . . H
    O18 0.3885(4) 0.5480(2) 0.21756(19) 0.0534(12) Uani d . 1 I . O
    H18A 0.4248 0.5848 0.2160 0.11(4) Uiso calc R 1 . . H
    C18 0.8975(4) 0.3461(3) 0.2003(2) 0.0310(12) Uani d . 1 . . C
    H18 0.9187 0.3008 0.2138 0.037 Uiso calc R 1 . . H
    O19 0.3677(4) 0.5752(3) 0.3138(2) 0.0720(15) Uani d . 1 I . O
    C19 0.9669(4) 0.4009(3) 0.2025(2) 0.0325(12) Uani d . 1 . . C
    H19 1.0364 0.3944 0.2181 0.039 Uiso calc R 1 . . H
    C20 0.9342(4) 0.4660(3) 0.1816(2) 0.0275(11) Uani d . 1 . . C
    H20 0.9827 0.5040 0.1826 0.033 Uiso calc R 1 . . H
    C21 0.8238(4) 0.8778(3) 0.1518(2) 0.0245(11) Uani d D 1 . . C
    C22A 0.9063(7) 0.8984(6) 0.2005(4) 0.0370(2) Uani d PD 0.33 A -1 C
    F22A 1.0011(6) 0.9099(5) 0.1784(4) 0.0370(8) Uani d PD 0.33 A -1 F
    F22B 0.9201(9) 0.8480(5) 0.2419(5) 0.0370(8) Uani d PD 0.33 A -1 F
    F22C 0.8784(8) 0.9563(6) 0.2299(6) 0.0370(8) Uani d PD 0.33 A -1 F
    C22B 0.8966(8) 0.9129(5) 0.1992(4) 0.037(2) Uani d PD 0.42 A -2 C
    F22D 0.9753(6) 0.9475(4) 0.1743(3) 0.0370(8) Uani d PD 0.42 A -2 F
    F22E 0.9378(7) 0.8649(4) 0.2367(4) 0.0370(8) Uani d PD 0.42 A -2 F
    F22F 0.8452(7) 0.9582(7) 0.2330(6) 0.0370(8) Uani d PD 0.42 A -2 F
    C22C 0.8933(12) 0.9249(7) 0.1926(6) 0.0370(2) Uani d PD 0.25 A -3 C
    F22G 0.9476(10) 0.9749(7) 0.1660(6) 0.0370(8) Uani d PD 0.25 A -3 F
    F22H 0.9597(11) 0.8831(8) 0.2231(7) 0.0370(8) Uani d PD 0.25 A -3 F
    F22I 0.8281(14) 0.9582(12) 0.2284(10) 0.0370(8) Uani d PD 0.25 A -3 F
    C23 0.6602(4) 0.7904(3) -0.0852(2) 0.0245(11) Uani d D 1 . . C
    C24A 0.6109(10) 0.7954(7) -0.1489(3) 0.0321(14) Uani d PD 0.27 B -5 C
    F24A 0.5851(12) 0.7333(5) -0.1728(6) 0.0479(11) Uani d PD 0.27 B -5 F
    F24B 0.6819(9) 0.8244(7) -0.1837(6) 0.0479(11) Uani d PD 0.27 B -5 F
    F24C 0.5253(9) 0.8355(6) -0.1531(5) 0.0479(11) Uani d PD 0.27 B -5 F
    C24B 0.6134(8) 0.7948(6) -0.1495(3) 0.0321(14) Uani d PD 0.36 B -6 C
    F24D 0.6335(9) 0.7376(5) -0.1815(4) 0.0479(11) Uani d PD 0.36 B -6 F
    F24E 0.6508(8) 0.8501(5) -0.1783(6) 0.0479(11) Uani d PD 0.36 B -6 F
    F24F 0.5092(6) 0.8011(6) -0.1482(4) 0.0479(11) Uani d PD 0.36 B -6 F
    C24C 0.6259(8) 0.7934(6) -0.1519(3) 0.0321(14) Uani d PD 0.37 B -7 C
    F24G 0.6941(7) 0.7613(5) -0.1866(4) 0.0479(11) Uani d PD 0.37 B -7 F
    F24H 0.6122(8) 0.8573(4) -0.1749(5) 0.0479(11) Uani d PD 0.37 B -7 F
    F24I 0.5345(7) 0.7600(6) -0.1601(4) 0.0479(11) Uani d PD 0.37 B -7 F
    C25 0.9014(4) 0.7537(3) -0.0148(2) 0.0247(11) Uani d D 1 . . C
    C26A 0.9978(7) 0.7399(7) -0.0522(5) 0.0353(15) Uani d PD 0.27 C -9 C
    F26A 1.0797(14) 0.7795(7) -0.0352(7) 0.0444(11) Uani d PD 0.27 C -9 F
    F26B 0.9781(11) 0.7540(7) -0.1106(6) 0.0444(11) Uani d PD 0.27 C -9 F
    F26C 1.0296(13) 0.6731(6) -0.0504(7) 0.0444(11) Uani d PD 0.27 C -9 F
    C26B 0.9974(6) 0.7382(6) -0.0520(5) 0.0353(15) Uani d PD 0.47 C -10 C
    F26D 1.0695(11) 0.7886(6) -0.0525(5) 0.0444(11) Uani d PD 0.47 C -10 F
    F26E 0.9607(6) 0.7327(5) -0.1090(4) 0.0444(11) Uani d PD 0.47 C -10 F
    F26F 1.0461(8) 0.6786(5) -0.0381(4) 0.0444(11) Uani d PD 0.47 C -10 F
    C26C 1.0058(8) 0.7391(9) -0.0442(8) 0.0353(15) Uani d PD 0.26 C -11 C
    F26G 1.0665(19) 0.7956(8) -0.0409(10) 0.0444(11) Uani d PD 0.26 C -11 F
    F26H 0.9951(11) 0.7206(9) -0.1018(7) 0.0444(11) Uani d PD 0.26 C -11 F
    F26I 1.0547(12) 0.6875(9) -0.0153(6) 0.0444(11) Uani d PD 0.26 C -11 F
    C27 0.9400(4) 0.6856(3) 0.1423(2) 0.0205(10) Uani d D 1 . . C
    C28A 1.0573(4) 0.7049(7) 0.1451(6) 0.0272(11) Uani d PD 0.26 D -12 C
    F28A 1.0793(9) 0.7631(6) 0.1146(6) 0.0391(9) Uani d PD 0.26 D -12 F
    F28B 1.1202(11) 0.6550(6) 0.1251(6) 0.0391(9) Uani d PD 0.26 D -12 F
    F28C 1.0822(9) 0.7168(6) 0.2024(5) 0.0391(9) Uani d PD 0.26 D -12 F
    C28B 1.0580(4) 0.7028(5) 0.1430(4) 0.0272(11) Uani d PD 0.52 D -13 C
    F28D 1.0802(5) 0.7349(3) 0.0913(3) 0.0391(9) Uani d PD 0.52 D -13 F
    F28E 1.1174(6) 0.6460(3) 0.1471(3) 0.0391(9) Uani d PD 0.52 D -13 F
    F28F 1.0843(5) 0.7466(3) 0.1874(3) 0.0391(9) Uani d PD 0.52 D -13 F
    C28C 1.0581(4) 0.7020(7) 0.1411(7) 0.0272(11) Uani d PD 0.22 D -14 C
    F28G 1.0911(11) 0.7002(8) 0.0846(5) 0.0391(9) Uani d PD 0.22 D -14 F
    F28H 1.1126(12) 0.6538(6) 0.1719(6) 0.0391(9) Uani d PD 0.22 D -14 F
    F28I 1.0852(11) 0.7649(6) 0.1629(7) 0.0391(9) Uani d PD 0.22 D -14 F
    C29 0.7929(4) 0.5565(2) -0.0030(2) 0.0224(10) Uani d D 1 . . C
    C30A 0.8453(8) 0.5211(6) -0.0568(4) 0.0331(14) Uani d PD 0.32 E -16 C
    F30A 0.9483(7) 0.5253(7) -0.0517(6) 0.0464(10) Uani d PD 0.32 E -16 F
    F30B 0.8131(8) 0.5461(6) -0.1095(4) 0.0464(10) Uani d PD 0.32 E -16 F
    F30C 0.8172(9) 0.4541(5) -0.0541(5) 0.0464(10) Uani d PD 0.32 E -16 F
    C30B 0.8419(11) 0.5212(7) -0.0579(5) 0.0331(14) Uani d PD 0.22 E -17 C
    F30D 0.9298(12) 0.4860(9) -0.0444(6) 0.0464(10) Uani d PD 0.22 E -17 F
    F30E 0.8655(12) 0.5686(6) -0.0993(6) 0.0464(10) Uani d PD 0.22 E -17 F
    F30F 0.7760(11) 0.4750(8) -0.0839(8) 0.0464(10) Uani d PD 0.22 E -17 F
    C30C 0.8468(7) 0.5135(5) -0.0521(3) 0.0331(14) Uani d PD 0.46 E -18 C
    F30G 0.8756(6) 0.4486(4) -0.0355(3) 0.0464(10) Uani d PD 0.46 E -18 F
    F30H 0.9339(6) 0.5457(4) -0.0680(4) 0.0464(10) Uani d PD 0.46 E -18 F
    F30I 0.7861(5) 0.5051(5) -0.1016(3) 0.0464(10) Uani d PD 0.46 E -18 F
    C31 0.7335(4) 0.6453(3) 0.2466(2) 0.0230(10) Uani d D 1 . . C
    C32A 0.7182(12) 0.6403(8) 0.3148(5) 0.0326(13) Uani d PD 0.20 F -20 C
    F32A 0.6986(13) 0.5761(7) 0.3350(9) 0.0426(10) Uani d PD 0.20 F -20 F
    F32B 0.6407(12) 0.6816(8) 0.3328(7) 0.0426(10) Uani d PD 0.20 F -20 F
    F32C 0.8061(10) 0.6631(8) 0.3419(8) 0.0426(10) Uani d PD 0.20 F -20 F
    C32B 0.7152(9) 0.6334(6) 0.3139(5) 0.0326(13) Uani d PD 0.33 F -21 C
    F32D 0.7812(7) 0.5850(5) 0.3350(5) 0.0426(10) Uani d PD 0.33 F -21 F
    F32E 0.6182(7) 0.6113(5) 0.3234(4) 0.0426(10) Uani d PD 0.33 F -21 F
    F32F 0.7290(9) 0.6909(4) 0.3472(5) 0.0426(10) Uani d PD 0.33 F -21 F
    C32C 0.7175(8) 0.6371(5) 0.3156(6) 0.0326(13) Uani d PD 0.47 F -22 C
    F32I 0.7414(6) 0.5740(3) 0.3370(4) 0.0426(10) Uani d PD 0.47 F -22 F
    F32H 0.6176(5) 0.6503(4) 0.3277(3) 0.0426(10) Uani d PD 0.47 F -22 F
    F32G 0.7760(5) 0.6835(4) 0.3462(4) 0.0426(10) Uani d PD 0.47 F -22 F
    C33 0.5002(4) 0.7141(3) 0.1816(2) 0.0255(11) Uani d D 1 . . C
    C34A 0.3934(5) 0.7460(6) 0.1976(5) 0.0328(14) Uani d PD 0.34 G -24 C
    F34A 0.4014(9) 0.7568(5) 0.2564(4) 0.0371(9) Uani d PD 0.34 G -24 F
    F34B 0.3127(14) 0.7035(7) 0.1867(7) 0.0371(9) Uani d PD 0.34 G -24 F
    F34C 0.3728(8) 0.8070(5) 0.1708(4) 0.0371(9) Uani d PD 0.34 G -24 F
    C34B 0.3912(5) 0.7443(5) 0.1952(5) 0.0328(14) Uani d PD 0.49 G -25 C
    F34D 0.3904(7) 0.7765(3) 0.2483(3) 0.0371(9) Uani d PD 0.49 G -25 F
    F34E 0.3217(8) 0.6922(4) 0.1958(6) 0.0371(9) Uani d PD 0.49 G -25 F
    F34F 0.3593(7) 0.7917(4) 0.1546(3) 0.0371(9) Uani d PD 0.49 G -25 F
    C34C 0.3922(7) 0.7491(9) 0.1891(9) 0.0328(14) Uani d PD 0.17 G -26 C
    F34G 0.3899(14) 0.8004(9) 0.2307(8) 0.0371(9) Uani d PD 0.17 G -26 F
    F34H 0.311(2) 0.7069(11) 0.2020(11) 0.0371(9) Uani d PD 0.17 G -26 F
    F34I 0.3646(17) 0.7808(10) 0.1370(7) 0.0371(9) Uani d PD 0.17 G -26 F
    C35 0.4630(4) 0.7209(3) 0.0048(2) 0.0314(12) Uani d D 1 . . C
    C36A 0.3607(7) 0.6787(7) 0.0139(6) 0.036(2) Uani d PD 0.25 H -28 C
    F36A 0.3576(11) 0.6099(6) -0.0020(6) 0.0515(10) Uani d PD 0.25 H -28 F
    F36B 0.2797(9) 0.7064(8) -0.0184(6) 0.0515(10) Uani d PD 0.25 H -28 F
    F36C 0.3303(10) 0.6778(8) 0.0713(5) 0.0515(10) Uani d PD 0.25 H -28 F
    C36B 0.3540(5) 0.6928(5) 0.0223(5) 0.036(2) Uani d PD 0.40 H -29 C
    F36D 0.3568(7) 0.6561(5) 0.0738(4) 0.0515(10) Uani d PD 0.40 H -29 F
    F36E 0.3199(6) 0.6454(5) -0.0192(4) 0.0515(10) Uani d PD 0.40 H -29 F
    F36F 0.2785(6) 0.7404(4) 0.0244(4) 0.0515(10) Uani d PD 0.40 H -29 F
    C36C 0.3483(5) 0.6950(6) 0.0095(5) 0.036(2) Uani d PD 0.35 H -30 C
    F36G 0.3479(8) 0.6264(5) 0.0208(5) 0.0515(10) Uani d PD 0.35 H -30 F
    F36H 0.2975(7) 0.7039(6) -0.0425(4) 0.0515(10) Uani d PD 0.35 H -30 F
    F36I 0.3047(7) 0.7303(6) 0.0522(4) 0.0515(10) Uani d PD 0.35 H -30 F
    C37 0.3510(4) 0.5419(4) 0.2698(3) 0.0452(15) Uani d D 1 . . C
    C38A 0.2785(9) 0.4768(6) 0.2684(6) 0.064(3) Uani d PD 0.34 I -32 C
    F38A 0.2770(11) 0.4365(7) 0.3186(5) 0.0668(13) Uani d PD 0.34 I -32 F
    F38B 0.2893(11) 0.4295(8) 0.2235(5) 0.0668(13) Uani d PD 0.34 I -32 F
    F38C 0.1785(12) 0.4998(9) 0.2604(6) 0.0668(13) Uani d PD 0.34 I -32 F
    C38B 0.2722(7) 0.4803(5) 0.2694(5) 0.064(3) Uani d PD 0.48 I -33 C
    F38D 0.2538(8) 0.4618(5) 0.3254(4) 0.0668(13) Uani d PD 0.48 I -33 F
    F38E 0.3077(8) 0.4252(5) 0.2404(4) 0.0668(13) Uani d PD 0.48 I -33 F
    F38F 0.1858(7) 0.5051(6) 0.2425(5) 0.0668(13) Uani d PD 0.48 I -33 F
    C38C 0.2617(12) 0.4886(9) 0.2794(9) 0.064(3) Uani d PD 0.18 I -34 C
    F38G 0.2354(17) 0.4970(12) 0.3359(8) 0.0668(13) Uani d PD 0.18 I -34 F
    F38H 0.3152(15) 0.4296(11) 0.2744(11) 0.0668(13) Uani d PD 0.18 I -34 F
    F38I 0.1753(18) 0.4833(15) 0.2456(11) 0.0668(13) Uani d PD 0.18 I -34 F
    O1A 0.6985(2) 0.78126(15) 0.06003(13) 0.0175(7) Uani d . 1 . . O
    O1B 0.7096(2) 0.65466(15) 0.10133(13) 0.0170(6) Uani d . 1 . . O
_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_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Fe1 O1A . 1.837(3) yes
    Fe1 O6 . 2.031(3) y
    Fe1 O4 . 2.062(3) y
    Fe1 O2 . 2.068(3) y
    Fe1 N1 . 2.107(4) y
    Fe1 N2 . 2.148(4) y
    Fe1 Fe4 . 3.3059(11) y
    Fe1 Fe3 . 3.4738(11) y
    N1 C1 . 1.351(6) ?
    N1 C5 . 1.353(6) ?
    C1 C2 . 1.379(7) ?
    C1 H1 . 0.9500 ?
    Fe2 O1B . 1.840(3) y
    Fe2 O8 . 2.030(3) y
    Fe2 O10 . 2.042(3) y
    Fe2 O12 . 2.052(3) y
    Fe2 N3 . 2.097(4) y
    Fe2 N4 . 2.117(4) y
    Fe2 Fe3 . 3.3128(11) y
    Fe2 Fe4 . 3.4502(11) y
    O2 C21 . 1.252(6) ?
    N2 C10 . 1.335(7) ?
    N2 C6 . 1.356(7) ?
    C2 C3 . 1.367(8) ?
    C2 H2 . 0.9500 ?
    Fe3 O1B . 1.916(3) y
    Fe3 O1A . 1.960(3) y
    Fe3 O14 . 2.002(3) y
    Fe3 O3 . 2.029(3) y
    Fe3 O13 . 2.049(3) y
    Fe3 O9 . 2.102(3) y
    Fe3 Fe4 . 2.8934(11) y
    O3 C21 . 1.247(6) ?
    N3 C15 . 1.340(6) ?
    N3 C11 . 1.342(6) ?
    C3 C4 . 1.375(9) ?
    C3 H3 . 0.9500 ?
    Fe4 O1A . 1.922(3) y
    Fe4 O1B . 1.953(3) y
    Fe4 O16 . 1.974(3) y
    Fe4 O11 . 2.032(3) y
    Fe4 O5 . 2.046(3) y
    Fe4 O7 . 2.121(3) y
    O4 C23 . 1.245(6) ?
    N4 C20 . 1.335(6) ?
    N4 C16 . 1.342(6) ?
    C4 C5 . 1.388(8) ?
    C4 H4 . 0.9500 ?
    O5 C23 . 1.237(6) ?
    C5 C6 . 1.478(8) ?
    O6 C25 . 1.253(6) ?
    C6 C7 . 1.378(7) ?
    O7 C25 . 1.243(6) ?
    C7 C8 . 1.379(9) ?
    C7 H7 . 0.9500 ?
    O8 C27 . 1.240(6) ?
    C8 C9 . 1.358(10) ?
    C8 H8 . 0.9500 ?
    O9 C27 . 1.243(5) ?
    C9 C10 . 1.394(8) ?
    C9 H9 . 0.9500 ?
    O10 C29 . 1.243(6) ?
    C10 H10 . 0.9500 ?
    O11 C29 . 1.254(6) ?
    C11 C12 . 1.371(7) ?
    C11 H11 . 0.9500 ?
    O12 C31 . 1.244(6) ?
    C12 C13 . 1.372(7) ?
    C12 H12 . 0.9500 ?
    O13 C31 . 1.239(6) ?
    C13 C14 . 1.377(7) ?
    C13 H13 . 0.9500 ?
    O14 C33 . 1.275(6) ?
    C14 C15 . 1.383(7) ?
    C14 H14 . 0.9500 ?
    O15 C33 . 1.212(6) ?
    C15 C16 . 1.485(7) ?
    O16 C35 . 1.282(6) ?
    C16 C17 . 1.381(7) ?
    O17 C35 . 1.196(6) ?
    C17 C18 . 1.377(7) ?
    C17 H17 . 0.9500 ?
    O18 C37 . 1.273(7) ?
    O18 H18A . 0.8400 ?
    C18 C19 . 1.365(7) ?
    C18 H18 . 0.9500 ?
    O19 C37 . 1.180(8) ?
    C19 C20 . 1.381(7) ?
    C19 H19 . 0.9500 ?
    C20 H20 . 0.9500 ?
    C21 C22C . 1.537(7) n
    C21 C22B . 1.537(7) ?
    C21 C22A . 1.537(7) ?
    C22A F22A . 1.333(9) n
    C22A F22C . 1.334(9) n
    C22A F22B . 1.336(9) n
    C22B F22F . 1.327(8) ?
    C22B F22D . 1.332(8) ?
    C22B F22E . 1.333(8) ?
    C22C F22G . 1.325(10) ?
    C22C F22I . 1.328(10) ?
    C22C F22H . 1.332(10) ?
    C23 C24B . 1.535(7) n
    C23 C24C . 1.535(7) ?
    C23 C24A . 1.535(7) ?
    C24A F24B . 1.327(9) n
    C24A F24A . 1.332(9) n
    C24A F24C . 1.332(9) n
    C24B F24E . 1.326(8) ?
    C24B F24D . 1.329(9) ?
    C24B F24F . 1.333(9) ?
    C24C F24G . 1.327(9) ?
    C24C F24H . 1.328(8) ?
    C24C F24I . 1.333(9) ?
    C25 C26C . 1.523(7) ?
    C25 C26B . 1.523(7) ?
    C25 C26A . 1.523(7) ?
    C26A F26A . 1.332(9) ?
    C26A F26C . 1.335(9) ?
    C26A F26B . 1.342(9) ?
    C26B F26F . 1.325(8) ?
    C26B F26D . 1.327(8) ?
    C26B F26E . 1.342(8) ?
    C26C F26I . 1.320(9) ?
    C26C F26G . 1.323(9) ?
    C26C F26H . 1.330(9) ?
    C27 C28B . 1.537(6) ?
    C27 C28A . 1.537(6) ?
    C27 C28C . 1.537(6) ?
    C28A F28C . 1.323(9) ?
    C28A F28B . 1.326(9) ?
    C28A F28A . 1.332(9) ?
    C28B F28E . 1.321(7) ?
    C28B F28F . 1.325(8) ?
    C28B F28D . 1.339(8) ?
    C28C F28H . 1.327(9) ?
    C28C F28I . 1.333(9) ?
    C28C F28G . 1.335(9) ?
    C29 C30A . 1.540(7) ?
    C29 C30B . 1.540(7) ?
    C29 C30C . 1.540(7) ?
    C30A F30A . 1.315(9) ?
    C30A F30B . 1.318(9) ?
    C30A F30C . 1.325(9) ?
    C30B F30E . 1.328(9) ?
    C30B F30D . 1.330(9) ?
    C30B F30F . 1.335(9) ?
    C30C F30H . 1.324(8) ?
    C30C F30I . 1.336(8) ?
    C30C F30G . 1.336(8) ?
    C31 C32B . 1.537(12) ?
    C31 C32A . 1.537(12) ?
    C31 C32C . 1.560(14) ?
    C32A F32A . 1.327(9) ?
    C32A F32C . 1.328(10) ?
    C32A F32B . 1.330(9) ?
    C32B F32D . 1.324(9) ?
    C32B F32E . 1.327(9) ?
    C32B F32F . 1.329(9) ?
    C32C F32I . 1.324(9) ?
    C32C F32G . 1.330(9) ?
    C32C F32H . 1.331(9) ?
    C33 C34A . 1.540(7) n
    C33 C34B . 1.540(7) ?
    C33 C34C . 1.541(7) ?
    C34A F34A . 1.324(9) n
    C34A F34B . 1.324(9) n
    C34A F34C . 1.327(9) n
    C34B F34E . 1.328(8) ?
    C34B F34D . 1.329(8) ?
    C34B F34F . 1.332(8) ?
    C34C F34I . 1.342(10) ?
    C34C F34G . 1.344(9) ?
    C34C F34H . 1.344(9) ?
    C35 C36C . 1.548(7) ?
    C35 C36B . 1.549(7) ?
    C35 C36A . 1.549(7) ?
    C36A F36C . 1.343(9) ?
    C36A F36B . 1.347(9) ?
    C36A F36A . 1.356(9) ?
    C36B F36F . 1.322(8) ?
    C36B F36D . 1.340(9) ?
    C36B F36E . 1.352(9) ?
    C36C F36I . 1.301(9) ?
    C36C F36H . 1.317(9) ?
    C36C F36G . 1.328(9) ?
    C37 C38B . 1.542(9) ?
    C37 C38C . 1.542(9) ?
    C37 C38A . 1.543(9) ?
    C38A F38C . 1.354(9) ?
    C38A F38A . 1.354(9) ?
    C38A F38B . 1.354(9) ?
    C38B F38E . 1.317(9) ?
    C38B F38D . 1.320(8) ?
    C38B F38F . 1.323(8) ?
    C38C F38I . 1.319(9) ?
    C38C F38G . 1.319(10) ?
    C38C F38H . 1.320(10) ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    O1A Fe1 O6 . . 96.68(13) y
    O1A Fe1 O4 . . 97.74(13) y
    O6 Fe1 O4 . . 87.05(14) y
    O1A Fe1 O2 . . 94.88(13) y
    O6 Fe1 O2 . . 88.43(14) y
    O4 Fe1 O2 . . 167.01(13) y
    O1A Fe1 N1 . . 95.15(15) y
    O6 Fe1 N1 . . 168.13(15) y
    O4 Fe1 N1 . . 92.43(15) y
    O2 Fe1 N1 . . 89.50(15) y
    O1A Fe1 N2 . . 170.59(16) y
    O6 Fe1 N2 . . 92.27(16) y
    O4 Fe1 N2 . . 85.59(15) y
    O2 Fe1 N2 . . 82.43(14) y
    N1 Fe1 N2 . . 75.86(17) y
    C1 N1 C5 . . 118.4(5) ?
    C1 N1 Fe1 . . 123.2(3) ?
    C5 N1 Fe1 . . 118.3(4) ?
    N1 C1 C2 . . 122.6(5) ?
    N1 C1 H1 . . 118.7 ?
    C2 C1 H1 . . 118.7 ?
    O1B Fe2 O8 . . 95.55(13) y
    O1B Fe2 O10 . . 96.06(13) y
    O8 Fe2 O10 . . 87.99(13) y
    O1B Fe2 O12 . . 96.35(13) y
    O8 Fe2 O12 . . 88.11(13) y
    O10 Fe2 O12 . . 167.30(13) y
    O1B Fe2 N3 . . 95.95(14) y
    O8 Fe2 N3 . . 168.50(14) y
    O10 Fe2 N3 . . 90.54(14) y
    O12 Fe2 N3 . . 90.89(14) y
    O1B Fe2 N4 . . 173.06(14) y
    O8 Fe2 N4 . . 91.38(14) y
    O10 Fe2 N4 . . 84.58(14) y
    O12 Fe2 N4 . . 83.44(14) y
    N3 Fe2 N4 . . 77.12(15) y
    C21 O2 Fe1 . . 126.3(3) ?
    C10 N2 C6 . . 119.9(5) ?
    C10 N2 Fe1 . . 124.1(4) ?
    C6 N2 Fe1 . . 115.8(3) ?
    C3 C2 C1 . . 118.7(5) ?
    C3 C2 H2 . . 120.6 ?
    C1 C2 H2 . . 120.6 ?
    O1B Fe3 O1A . . 83.39(13) y
    O1B Fe3 O14 . . 100.94(13) y
    O1A Fe3 O14 . . 92.99(13) y
    O1B Fe3 O3 . . 166.56(12) y
    O1A Fe3 O3 . . 90.39(13) y
    O14 Fe3 O3 . . 91.25(13) y
    O1B Fe3 O13 . . 98.07(13) y
    O1A Fe3 O13 . . 178.46(13) y
    O14 Fe3 O13 . . 86.24(13) y
    O3 Fe3 O13 . . 88.29(13) y
    O1B Fe3 O9 . . 88.14(12) y
    O1A Fe3 O9 . . 94.69(13) y
    O14 Fe3 O9 . . 168.73(13) y
    O3 Fe3 O9 . . 80.48(12) y
    O13 Fe3 O9 . . 85.88(13) y
    C21 O3 Fe3 . . 123.1(3) ?
    C15 N3 C11 . . 119.6(4) ?
    C15 N3 Fe2 . . 116.9(3) ?
    C11 N3 Fe2 . . 123.5(3) ?
    C2 C3 C4 . . 119.6(6) ?
    C2 C3 H3 . . 120.2 ?
    C4 C3 H3 . . 120.2 ?
    O1A Fe4 O1B . . 83.44(13) y
    O1A Fe4 O16 . . 99.41(13) y
    O1B Fe4 O16 . . 93.24(13) y
    O1A Fe4 O11 . . 166.84(13) y
    O1B Fe4 O11 . . 92.20(13) y
    O16 Fe4 O11 . . 93.21(13) y
    O1A Fe4 O5 . . 97.02(13) y
    O1B Fe4 O5 . . 178.53(13) y
    O16 Fe4 O5 . . 88.06(13) y
    O11 Fe4 O5 . . 87.04(13) y
    O1A Fe4 O7 . . 88.10(12) y
    O1B Fe4 O7 . . 95.51(13) y
    O16 Fe4 O7 . . 169.07(13) y
    O11 Fe4 O7 . . 79.94(13) y
    O5 Fe4 O7 . . 83.12(13) y
    C23 O4 Fe1 . . 126.0(3) ?
    C20 N4 C16 . . 119.2(4) ?
    C20 N4 Fe2 . . 125.2(3) ?
    C16 N4 Fe2 . . 115.6(3) ?
    C3 C4 C5 . . 119.6(5) ?
    C3 C4 H4 . . 120.2 ?
    C5 C4 H4 . . 120.2 ?
    C23 O5 Fe4 . . 131.3(3) ?
    N1 C5 C4 . . 121.1(5) ?
    N1 C5 C6 . . 114.0(5) ?
    C4 C5 C6 . . 124.9(5) ?
    C25 O6 Fe1 . . 128.8(3) ?
    N2 C6 C7 . . 121.1(6) ?
    N2 C6 C5 . . 115.6(4) ?
    C7 C6 C5 . . 123.2(6) ?
    C25 O7 Fe4 . . 128.1(3) ?
    C6 C7 C8 . . 118.7(7) ?
    C6 C7 H7 . . 120.7 ?
    C8 C7 H7 . . 120.7 ?
    C27 O8 Fe2 . . 128.4(3) ?
    C9 C8 C7 . . 120.3(6) ?
    C9 C8 H8 . . 119.9 ?
    C7 C8 H8 . . 119.9 ?
    C27 O9 Fe3 . . 130.4(3) ?
    C8 C9 C10 . . 119.2(6) ?
    C8 C9 H9 . . 120.4 ?
    C10 C9 H9 . . 120.4 ?
    C29 O10 Fe2 . . 127.9(3) ?
    N2 C10 C9 . . 120.8(6) ?
    N2 C10 H10 . . 119.6 ?
    C9 C10 H10 . . 119.6 ?
    C29 O11 Fe4 . . 124.8(3) ?
    N3 C11 C12 . . 122.2(5) ?
    N3 C11 H11 . . 118.9 ?
    C12 C11 H11 . . 118.9 ?
    C31 O12 Fe2 . . 129.1(3) ?
    C11 C12 C13 . . 118.6(5) ?
    C11 C12 H12 . . 120.7 ?
    C13 C12 H12 . . 120.7 ?
    C31 O13 Fe3 . . 129.1(3) ?
    C12 C13 C14 . . 119.5(5) ?
    C12 C13 H13 . . 120.2 ?
    C14 C13 H13 . . 120.2 ?
    C33 O14 Fe3 . . 128.0(3) ?
    C13 C14 C15 . . 119.5(5) ?
    C13 C14 H14 . . 120.2 ?
    C15 C14 H14 . . 120.2 ?
    N3 C15 C14 . . 120.6(4) ?
    N3 C15 C16 . . 114.6(4) ?
    C14 C15 C16 . . 124.8(4) ?
    C35 O16 Fe4 . . 129.5(3) ?
    N4 C16 C17 . . 121.2(5) ?
    N4 C16 C15 . . 115.7(4) ?
    C17 C16 C15 . . 123.0(4) ?
    C18 C17 C16 . . 119.2(5) ?
    C18 C17 H17 . . 120.4 ?
    C16 C17 H17 . . 120.4 ?
    C37 O18 H18A . . 109.5 ?
    C19 C18 C17 . . 119.4(5) ?
    C19 C18 H18 . . 120.3 ?
    C17 C18 H18 . . 120.3 ?
    C18 C19 C20 . . 118.9(5) ?
    C18 C19 H19 . . 120.6 ?
    C20 C19 H19 . . 120.6 ?
    N4 C20 C19 . . 122.0(5) ?
    N4 C20 H20 . . 119.0 ?
    C19 C20 H20 . . 119.0 ?
    O3 C21 O2 . . 129.0(4) ?
    O3 C21 C22C . . 120.6(7) ?
    O2 C21 C22C . . 109.4(7) ?
    O3 C21 C22B . . 114.0(5) ?
    O2 C21 C22B . . 116.9(5) ?
    O3 C21 C22A . . 110.9(6) ?
    O2 C21 C22A . . 119.6(6) ?
    F22A C22A F22C . . 107.5(8) ?
    F22A C22A F22B . . 105.6(8) ?
    F22C C22A F22B . . 106.6(8) ?
    F22A C22A C21 . . 113.0(8) ?
    F22C C22A C21 . . 111.6(9) ?
    F22B C22A C21 . . 112.1(9) ?
    F22F C22B F22D . . 107.7(7) ?
    F22F C22B F22E . . 106.4(7) ?
    F22D C22B F22E . . 108.1(7) ?
    F22F C22B C21 . . 111.8(9) ?
    F22D C22B C21 . . 112.1(7) ?
    F22E C22B C21 . . 110.5(8) ?
    F22G C22C F22I . . 105.6(14) ?
    F22G C22C F22H . . 108.9(13) ?
    F22I C22C F22H . . 112.2(15) ?
    F22G C22C C21 . . 116.9(11) ?
    F22I C22C C21 . . 105.8(14) ?
    F22H C22C C21 . . 107.4(11) ?
    O5 C23 O4 . . 129.3(5) ?
    O5 C23 C24B . . 114.9(6) ?
    O4 C23 C24B . . 115.8(6) ?
    O5 C23 C24C . . 113.7(6) ?
    O4 C23 C24C . . 116.9(6) ?
    O5 C23 C24A . . 115.3(6) ?
    O4 C23 C24A . . 115.4(6) ?
    F24B C24A F24A . . 107.4(8) n
    F24B C24A F24C . . 106.8(8) n
    F24A C24A F24C . . 106.7(8) n
    F24B C24A C23 . . 107.3(9) n
    F24A C24A C23 . . 113.8(10) n
    F24C C24A C23 . . 114.4(9) n
    F24E C24B F24D . . 108.2(7) ?
    F24E C24B F24F . . 108.1(8) ?
    F24D C24B F24F . . 107.0(8) ?
    F24E C24B C23 . . 110.9(9) ?
    F24D C24B C23 . . 112.3(8) ?
    F24F C24B C23 . . 110.2(8) ?
    F24G C24C F24H . . 106.1(7) ?
    F24G C24C F24I . . 106.5(8) ?
    F24H C24C F24I . . 106.2(7) ?
    F24G C24C C23 . . 111.8(7) ?
    F24H C24C C23 . . 115.9(9) ?
    F24I C24C C23 . . 109.7(7) ?
    O7 C25 O6 . . 129.1(4) ?
    O7 C25 C26C . . 115.9(8) ?
    O6 C25 C26C . . 114.9(8) ?
    O7 C25 C26B . . 115.5(6) ?
    O6 C25 C26B . . 115.1(6) ?
    O7 C25 C26A . . 116.8(7) ?
    O6 C25 C26A . . 113.8(7) ?
    F26A C26A F26C . . 107.1(8) n
    F26A C26A F26B . . 106.5(8) n
    F26C C26A F26B . . 105.4(8) n
    F26A C26A C25 . . 112.7(13) n
    F26C C26A C25 . . 113.4(12) n
    F26B C26A C25 . . 111.2(11) n
    F26F C26B F26D . . 107.5(7) ?
    F26F C26B F26E . . 107.6(7) ?
    F26D C26B F26E . . 105.7(7) ?
    F26F C26B C25 . . 114.6(9) ?
    F26D C26B C25 . . 115.5(9) ?
    F26E C26B C25 . . 105.2(8) ?
    F26I C26C F26G . . 108.1(9) ?
    F26I C26C F26H . . 107.8(9) ?
    F26G C26C F26H . . 108.1(9) ?
    F26I C26C C25 . . 109.4(12) ?
    F26G C26C C25 . . 110.1(14) ?
    F26H C26C C25 . . 113.2(13) ?
    O8 C27 O9 . . 129.4(4) ?
    O8 C27 C28B . . 115.5(5) ?
    O9 C27 C28B . . 115.1(5) ?
    O8 C27 C28A . . 116.8(6) ?
    O9 C27 C28A . . 113.7(6) ?
    O8 C27 C28C . . 115.0(6) ?
    O9 C27 C28C . . 115.6(6) ?
    F28C C28A F28B . . 108.3(8) ?
    F28C C28A F28A . . 107.4(8) ?
    F28B C28A F28A . . 106.7(8) ?
    F28C C28A C27 . . 106.6(9) ?
    F28B C28A C27 . . 114.3(10) ?
    F28A C28A C27 . . 113.3(9) ?
    F28E C28B F28F . . 109.3(6) ?
    F28E C28B F28D . . 107.3(6) ?
    F28F C28B F28D . . 107.3(6) ?
    F28E C28B C27 . . 112.6(7) ?
    F28F C28B C27 . . 111.6(6) ?
    F28D C28B C27 . . 108.6(6) ?
    F28H C28C F28I . . 107.9(8) ?
    F28H C28C F28G . . 107.0(8) ?
    F28I C28C F28G . . 106.3(8) ?
    F28H C28C C27 . . 110.4(11) ?
    F28I C28C C27 . . 114.8(10) ?
    F28G C28C C27 . . 110.2(10) ?
    O10 C29 O11 . . 129.0(4) ?
    O10 C29 C30A . . 117.0(6) ?
    O11 C29 C30A . . 114.0(6) ?
    O10 C29 C30B . . 118.6(7) ?
    O11 C29 C30B . . 112.3(7) ?
    O10 C29 C30C . . 111.7(5) ?
    O11 C29 C30C . . 119.2(5) ?
    F30A C30A F30B . . 109.8(8) n
    F30A C30A F30C . . 108.9(8) n
    F30B C30A F30C . . 107.9(8) n
    F30A C30A C29 . . 111.1(9) ?
    F30B C30A C29 . . 113.6(8) ?
    F30C C30A C29 . . 105.2(8) ?
    F30E C30B F30D . . 107.0(8) ?
    F30E C30B F30F . . 107.3(9) ?
    F30D C30B F30F . . 106.4(8) ?
    F30E C30B C29 . . 110.9(10) ?
    F30D C30B C29 . . 113.4(10) ?
    F30F C30B C29 . . 111.5(11) ?
    F30H C30C F30I . . 107.7(7) ?
    F30H C30C F30G . . 106.1(7) ?
    F30I C30C F30G . . 105.4(7) ?
    F30H C30C C29 . . 109.6(7) ?
    F30I C30C C29 . . 112.8(7) ?
    F30G C30C C29 . . 114.8(7) ?
    O13 C31 O12 . . 129.7(4) ?
    O13 C31 C32B . . 117.3(6) ?
    O12 C31 C32B . . 112.9(6) ?
    O13 C31 C32A . . 112.5(7) ?
    O12 C31 C32A . . 117.8(7) ?
    O13 C31 C32C . . 114.7(5) ?
    O12 C31 C32C . . 115.6(5) ?
    F32A C32A F32C . . 108.1(9) ?
    F32A C32A F32B . . 107.0(9) ?
    F32C C32A F32B . . 107.2(9) ?
    F32A C32A C31 . . 114.8(13) ?
    F32C C32A C31 . . 107.3(12) ?
    F32B C32A C31 . . 112.1(12) ?
    F32D C32B F32E . . 107.9(9) ?
    F32D C32B F32F . . 107.7(9) ?
    F32E C32B F32F . . 106.4(8) ?
    F32D C32B C31 . . 109.5(9) ?
    F32E C32B C31 . . 111.6(9) ?
    F32F C32B C31 . . 113.6(9) ?
    F32I C32C F32G . . 107.3(8) ?
    F32I C32C F32H . . 108.0(8) ?
    F32G C32C F32H . . 107.3(8) ?
    F32I C32C C31 . . 114.1(8) ?
    F32G C32C C31 . . 110.5(8) ?
    F32H C32C C31 . . 109.4(8) ?
    O15 C33 O14 . . 127.9(5) ?
    O15 C33 C34A . . 117.8(6) ?
    O14 C33 C34A . . 114.1(6) ?
    O15 C33 C34B . . 117.2(6) ?
    O14 C33 C34B . . 114.9(6) ?
    O15 C33 C34C . . 122.2(8) ?
    O14 C33 C34C . . 109.9(8) ?
    F34A C34A F34B . . 108.3(8) ?
    F34A C34A F34C . . 108.4(8) ?
    F34B C34A F34C . . 108.0(8) ?
    F34A C34A C33 . . 104.2(9) ?
    F34B C34A C33 . . 113.8(13) ?
    F34C C34A C33 . . 113.9(9) ?
    F34E C34B F34D . . 108.2(7) ?
    F34E C34B F34F . . 108.8(7) ?
    F34D C34B F34F . . 106.2(7) ?
    F34E C34B C33 . . 109.2(8) ?
    F34D C34B C33 . . 112.1(7) ?
    F34F C34B C33 . . 112.2(7) ?
    F34I C34C F34G . . 104.8(9) ?
    F34I C34C F34H . . 105.6(9) ?
    F34G C34C F34H . . 104.7(9) ?
    F34I C34C C33 . . 108.3(15) ?
    F34G C34C C33 . . 115.1(14) ?
    F34H C34C C33 . . 117.3(18) ?
    O17 C35 O16 . . 129.7(5) ?
    O17 C35 C36C . . 112.4(6) ?
    O16 C35 C36C . . 117.8(6) ?
    O17 C35 C36B . . 118.0(6) ?
    O16 C35 C36B . . 112.0(6) ?
    O17 C35 C36A . . 125.7(7) ?
    O16 C35 C36A . . 104.5(7) ?
    F36C C36A F36B . . 105.9(8) ?
    F36C C36A F36A . . 103.2(8) ?
    F36B C36A F36A . . 102.8(8) ?
    F36C C36A C35 . . 113.4(11) ?
    F36B C36A C35 . . 111.2(10) ?
    F36A C36A C35 . . 119.0(11) ?
    F36F C36B F36D . . 109.1(7) ?
    F36F C36B F36E . . 105.2(7) ?
    F36D C36B F36E . . 103.7(7) ?
    F36F C36B C35 . . 115.4(7) ?
    F36D C36B C35 . . 113.1(7) ?
    F36E C36B C35 . . 109.3(7) ?
    F36I C36C F36H . . 111.4(8) ?
    F36I C36C F36G . . 111.3(8) ?
    F36H C36C F36G . . 106.7(7) ?
    F36I C36C C35 . . 107.9(8) ?
    F36H C36C C35 . . 109.9(8) ?
    F36G C36C C35 . . 109.6(8) ?
    O19 C37 O18 . . 130.1(6) ?
    O19 C37 C38B . . 120.9(7) ?
    O18 C37 C38B . . 109.0(7) ?
    O19 C37 C38C . . 110.7(9) ?
    O18 C37 C38C . . 118.9(9) ?
    O19 C37 C38A . . 122.7(8) ?
    O18 C37 C38A . . 107.1(8) ?
    F38C C38A F38A . . 104.9(8) ?
    F38C C38A F38B . . 103.5(8) ?
    F38A C38A F38B . . 103.5(8) ?
    F38C C38A C37 . . 107.7(13) ?
    F38A C38A C37 . . 117.3(11) ?
    F38B C38A C37 . . 118.4(12) ?
    F38E C38B F38D . . 108.8(8) ?
    F38E C38B F38F . . 110.8(8) ?
    F38D C38B F38F . . 110.6(7) ?
    F38E C38B C37 . . 112.0(8) ?
    F38D C38B C37 . . 109.3(9) ?
    F38F C38B C37 . . 105.3(9) ?
    F38I C38C F38G . . 108.8(10) ?
    F38I C38C F38H . . 108.2(10) ?
    F38G C38C F38H . . 109.1(10) ?
    F38I C38C C37 . . 125.3(18) ?
    F38G C38C C37 . . 105.1(14) ?
    F38H C38C C37 . . 99.3(14) ?
    Fe1 O1A Fe4 . . 123.17(16) y
    Fe1 O1A Fe3 . . 132.35(17) y
    Fe4 O1A Fe3 . . 96.36(13) y
    Fe2 O1B Fe3 . . 123.74(16) y
    Fe2 O1B Fe4 . . 130.90(16) y
    Fe3 O1B Fe4 . . 96.80(13) y
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_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    O1A Fe1 N1 C1 . . . . -4.5(4) ?
    O4 Fe1 N1 C1 . . . . 93.5(4) ?
    O2 Fe1 N1 C1 . . . . -99.4(4) ?
    N2 Fe1 N1 C1 . . . . 178.3(4) ?
    O1A Fe1 N1 C5 . . . . 172.2(4) ?
    O6 Fe1 N1 C5 . . . . -2.6(10) ?
    O4 Fe1 N1 C5 . . . . -89.8(4) ?
    O2 Fe1 N1 C5 . . . . 77.4(4) ?
    N2 Fe1 N1 C5 . . . . -5.0(4) ?
    C5 N1 C1 C2 . . . . -0.4(8) ?
    Fe1 N1 C1 C2 . . . . 176.4(4) ?
    O1A Fe1 O2 C21 . . . . -27.5(4) ?
    O6 Fe1 O2 C21 . . . . -124.1(4) ?
    O4 Fe1 O2 C21 . . . . 166.3(5) ?
    N1 Fe1 O2 C21 . . . . 67.6(4) ?
    N2 Fe1 O2 C21 . . . . 143.4(4) ?
    O6 Fe1 N2 C10 . . . . 0.6(4) ?
    O4 Fe1 N2 C10 . . . . -86.3(4) ?
    O2 Fe1 N2 C10 . . . . 88.7(4) ?
    N1 Fe1 N2 C10 . . . . -179.9(5) ?
    O6 Fe1 N2 C6 . . . . -174.7(4) ?
    O4 Fe1 N2 C6 . . . . 98.5(4) ?
    O2 Fe1 N2 C6 . . . . -86.6(4) ?
    N1 Fe1 N2 C6 . . . . 4.9(4) ?
    N1 C1 C2 C3 . . . . 0.8(9) ?
    O1B Fe3 O3 C21 . . . . 9.1(8) ?
    O1A Fe3 O3 C21 . . . . -53.1(4) ?
    O14 Fe3 O3 C21 . . . . -146.0(4) ?
    O13 Fe3 O3 C21 . . . . 127.8(4) ?
    O9 Fe3 O3 C21 . . . . 41.6(4) ?
    O1B Fe2 N3 C15 . . . . -178.8(3) ?
    O8 Fe2 N3 C15 . . . . 2.5(9) ?
    O10 Fe2 N3 C15 . . . . 85.0(3) ?
    O12 Fe2 N3 C15 . . . . -82.4(3) ?
    N4 Fe2 N3 C15 . . . . 0.7(3) ?
    O1B Fe2 N3 C11 . . . . 0.1(4) ?
    O8 Fe2 N3 C11 . . . . -178.6(6) ?
    O10 Fe2 N3 C11 . . . . -96.1(4) ?
    O12 Fe2 N3 C11 . . . . 96.5(4) ?
    N4 Fe2 N3 C11 . . . . 179.6(4) ?
    C1 C2 C3 C4 . . . . -0.7(9) ?
    O1A Fe1 O4 C23 . . . . -35.6(4) ?
    O6 Fe1 O4 C23 . . . . 60.8(4) ?
    O2 Fe1 O4 C23 . . . . 130.5(6) ?
    N1 Fe1 O4 C23 . . . . -131.1(4) ?
    N2 Fe1 O4 C23 . . . . 153.3(4) ?
    O8 Fe2 N4 C20 . . . . 1.4(4) ?
    O10 Fe2 N4 C20 . . . . 89.3(4) ?
    O12 Fe2 N4 C20 . . . . -86.5(4) ?
    N3 Fe2 N4 C20 . . . . -178.9(4) ?
    O8 Fe2 N4 C16 . . . . -179.4(3) ?
    O10 Fe2 N4 C16 . . . . -91.6(3) ?
    O12 Fe2 N4 C16 . . . . 92.7(3) ?
    N3 Fe2 N4 C16 . . . . 0.2(3) ?
    C2 C3 C4 C5 . . . . 0.2(9) ?
    O1A Fe4 O5 C23 . . . . -8.6(4) ?
    O16 Fe4 O5 C23 . . . . 90.6(4) ?
    O11 Fe4 O5 C23 . . . . -176.0(4) ?
    O7 Fe4 O5 C23 . . . . -95.8(4) ?
    C1 N1 C5 C4 . . . . -0.2(8) ?
    Fe1 N1 C5 C4 . . . . -177.1(4) ?
    C1 N1 C5 C6 . . . . -178.8(4) ?
    Fe1 N1 C5 C6 . . . . 4.3(6) ?
    C3 C4 C5 N1 . . . . 0.3(8) ?
    C3 C4 C5 C6 . . . . 178.8(5) ?
    O1A Fe1 O6 C25 . . . . 10.9(4) ?
    O4 Fe1 O6 C25 . . . . -86.6(4) ?
    O2 Fe1 O6 C25 . . . . 105.6(4) ?
    N1 Fe1 O6 C25 . . . . -174.4(7) ?
    N2 Fe1 O6 C25 . . . . -172.0(4) ?
    C10 N2 C6 C7 . . . . 0.9(8) ?
    Fe1 N2 C6 C7 . . . . 176.3(4) ?
    C10 N2 C6 C5 . . . . -179.7(5) ?
    Fe1 N2 C6 C5 . . . . -4.2(6) ?
    N1 C5 C6 N2 . . . . 0.1(7) ?
    C4 C5 C6 N2 . . . . -178.5(5) ?
    N1 C5 C6 C7 . . . . 179.5(5) ?
    C4 C5 C6 C7 . . . . 0.9(9) ?
    O1A Fe4 O7 C25 . . . . -44.8(4) ?
    O1B Fe4 O7 C25 . . . . -128.0(4) ?
    O16 Fe4 O7 C25 . . . . 89.0(8) ?
    O11 Fe4 O7 C25 . . . . 140.7(4) ?
    O5 Fe4 O7 C25 . . . . 52.5(4) ?
    N2 C6 C7 C8 . . . . -0.2(9) ?
    C5 C6 C7 C8 . . . . -179.6(5) ?
    O1B Fe2 O8 C27 . . . . 6.1(4) ?
    O10 Fe2 O8 C27 . . . . 102.0(4) ?
    O12 Fe2 O8 C27 . . . . -90.1(4) ?
    N3 Fe2 O8 C27 . . . . -175.2(6) ?
    N4 Fe2 O8 C27 . . . . -173.4(4) ?
    C6 C7 C8 C9 . . . . -1.1(10) ?
    O1B Fe3 O9 C27 . . . . -33.3(4) ?
    O1A Fe3 O9 C27 . . . . -116.5(4) ?
    O14 Fe3 O9 C27 . . . . 110.7(7) ?
    O3 Fe3 O9 C27 . . . . 153.9(4) ?
    O13 Fe3 O9 C27 . . . . 65.0(4) ?
    C7 C8 C9 C10 . . . . 1.7(10) ?
    O1B Fe2 O10 C29 . . . . -27.4(4) ?
    O8 Fe2 O10 C29 . . . . -122.8(4) ?
    O12 Fe2 O10 C29 . . . . 165.1(5) ?
    N3 Fe2 O10 C29 . . . . 68.7(4) ?
    N4 Fe2 O10 C29 . . . . 145.7(4) ?
    C6 N2 C10 C9 . . . . -0.2(8) ?
    Fe1 N2 C10 C9 . . . . -175.3(4) ?
    C8 C9 C10 N2 . . . . -1.0(9) ?
    O1A Fe4 O11 C29 . . . . 22.8(8) ?
    O1B Fe4 O11 C29 . . . . -47.5(4) ?
    O16 Fe4 O11 C29 . . . . -140.8(4) ?
    O5 Fe4 O11 C29 . . . . 131.3(4) ?
    O7 Fe4 O11 C29 . . . . 47.7(4) ?
    C15 N3 C11 C12 . . . . 0.8(7) ?
    Fe2 N3 C11 C12 . . . . -178.0(4) ?
    O1B Fe2 O12 C31 . . . . -30.9(4) ?
    O8 Fe2 O12 C31 . . . . 64.5(4) ?
    O10 Fe2 O12 C31 . . . . 136.6(6) ?
    N3 Fe2 O12 C31 . . . . -127.0(4) ?
    N4 Fe2 O12 C31 . . . . 156.1(4) ?
    N3 C11 C12 C13 . . . . 0.6(8) ?
    O1B Fe3 O13 C31 . . . . -2.8(4) ?
    O14 Fe3 O13 C31 . . . . 97.8(4) ?
    O3 Fe3 O13 C31 . . . . -170.9(4) ?
    O9 Fe3 O13 C31 . . . . -90.3(4) ?
    C11 C12 C13 C14 . . . . -1.7(8) ?
    O1B Fe3 O14 C33 . . . . 45.7(4) ?
    O1A Fe3 O14 C33 . . . . 129.5(4) ?
    O3 Fe3 O14 C33 . . . . -140.0(4) ?
    O13 Fe3 O14 C33 . . . . -51.8(4) ?
    O9 Fe3 O14 C33 . . . . -97.5(7) ?
    C12 C13 C14 C15 . . . . 1.4(8) ?
    C11 N3 C15 C14 . . . . -1.1(7) ?
    Fe2 N3 C15 C14 . . . . 177.8(4) ?
    C11 N3 C15 C16 . . . . 179.6(4) ?
    Fe2 N3 C15 C16 . . . . -1.4(5) ?
    C13 C14 C15 N3 . . . . 0.0(7) ?
    C13 C14 C15 C16 . . . . 179.2(5) ?
    O1A Fe4 O16 C35 . . . . 46.1(4) ?
    O1B Fe4 O16 C35 . . . . 130.0(4) ?
    O11 Fe4 O16 C35 . . . . -137.6(4) ?
    O5 Fe4 O16 C35 . . . . -50.7(4) ?
    O7 Fe4 O16 C35 . . . . -86.9(8) ?
    C20 N4 C16 C17 . . . . 1.3(7) ?
    Fe2 N4 C16 C17 . . . . -177.9(4) ?
    C20 N4 C16 C15 . . . . 178.2(4) ?
    Fe2 N4 C16 C15 . . . . -1.1(5) ?
    N3 C15 C16 N4 . . . . 1.6(6) ?
    C14 C15 C16 N4 . . . . -177.6(4) ?
    N3 C15 C16 C17 . . . . 178.5(4) ?
    C14 C15 C16 C17 . . . . -0.8(8) ?
    N4 C16 C17 C18 . . . . -1.5(7) ?
    C15 C16 C17 C18 . . . . -178.1(5) ?
    C16 C17 C18 C19 . . . . 1.3(8) ?
    C17 C18 C19 C20 . . . . -1.0(8) ?
    C16 N4 C20 C19 . . . . -1.0(7) ?
    Fe2 N4 C20 C19 . . . . 178.2(4) ?
    C18 C19 C20 N4 . . . . 0.8(8) ?
    Fe3 O3 C21 O2 . . . . 48.3(7) ?
    Fe3 O3 C21 C22C . . . . -143.8(8) ?
    Fe3 O3 C21 C22B . . . . -135.1(5) ?
    Fe3 O3 C21 C22A . . . . -123.3(6) ?
    C22C C21 C22A F22A . . . . -85(2) ?
    C22B C21 C22A F22A . . . . -99(3) ?
    O3 C21 C22B F22D . . . . 175.2(7) ?
    O2 C21 C22B F22D . . . . -7.8(11) ?
    C22C C21 C22B F22D . . . . -53(5) ?
    C22A C21 C22B F22D . . . . 99(3) ?
    O3 C21 C22B F22E . . . . 54.6(9) ?
    O2 C21 C22B F22E . . . . -128.4(7) ?
    O3 C21 C22C F22G . . . . -163.7(11) ?
    O2 C21 C22C F22G . . . . 6.2(17) ?
    C22B C21 C22C F22G . . . . 144(6) ?
    C22A C21 C22C F22G . . . . 129(3) ?
    O3 C21 C22C F22I . . . . -46.5(16) ?
    O2 C21 C22C F22I . . . . 123.4(13) ?
    C22B C21 C22C F22I . . . . -98(6) ?
    C22A C21 C22C F22I . . . . -114(3) ?
    O3 C21 C22C F22H . . . . 73.5(15) ?
    O2 C21 C22C F22H . . . . -116.5(12) ?
    Fe4 O5 C23 O4 . . . . 18.5(8) ?
    Fe4 O5 C23 C24B . . . . -158.9(5) ?
    Fe4 O5 C23 C24C . . . . -165.8(5) ?
    Fe4 O5 C23 C24A . . . . -157.4(6) ?
    Fe1 O4 C23 O5 . . . . 8.0(7) ?
    Fe1 O4 C23 C24B . . . . -174.7(5) ?
    Fe1 O4 C23 C24C . . . . -167.6(5) ?
    Fe1 O4 C23 C24A . . . . -176.1(6) ?
    O5 C23 C24A F24B . . . . -114.9(9) ?
    O4 C23 C24A F24B . . . . 68.5(10) ?
    O5 C23 C24A F24A . . . . 3.7(12) ?
    O4 C23 C24A F24A . . . . -172.8(8) ?
    O5 C23 C24A F24C . . . . 126.8(9) ?
    O4 C23 C24A F24C . . . . -49.8(11) ?
    C24B C23 C24A F24C . . . .  -16E1(3)
                                        ?
    C24C C23 C24A F24C . . . . -153(6) ?
    O5 C23 C24B F24E . . . . -145.7(7) ?
    O4 C23 C24B F24E . . . . 36.5(10) ?
    O5 C23 C24B F24D . . . . -24.5(10) ?
    O4 C23 C24B F24D . . . . 157.7(7) ?
    O5 C23 C24B F24F . . . . 94.6(9) ?
    O4 C23 C24B F24F . . . . -83.1(9) ?
    O5 C23 C24C F24G . . . . -56.5(9) ?
    O4 C23 C24C F24G . . . . 119.8(8) ?
    O5 C23 C24C F24H . . . . -178.3(7) ?
    O4 C23 C24C F24H . . . . -2.0(11) ?
    O5 C23 C24C F24I . . . . 61.5(9) ?
    O4 C23 C24C F24I . . . . -122.3(8) ?
    C24B C23 C24C F24I . . . . -41(6) ?
    C24A C23 C24C F24I . . . . -42(5) ?
    Fe4 O7 C25 O6 . . . . 23.6(7) ?
    Fe4 O7 C25 C26C . . . . -158.3(8) ?
    Fe4 O7 C25 C26B . . . . -149.9(6) ?
    Fe4 O7 C25 C26A . . . . -149.8(6) ?
    Fe1 O6 C25 O7 . . . . -1.8(8) ?
    Fe1 O6 C25 C26C . . . . -179.9(8) ?
    Fe1 O6 C25 C26B . . . . 171.7(6) ?
    Fe1 O6 C25 C26A . . . . 171.8(6) ?
    O7 C25 C26A F26A . . . . -134.5(9) ?
    O6 C25 C26A F26A . . . . 51.1(11) ?
    O7 C25 C26A F26C . . . . -12.6(13) ?
    O6 C25 C26A F26C . . . . 173.0(9) ?
    O7 C25 C26A F26B . . . . 106.0(10) ?
    O6 C25 C26A F26B . . . . -68.4(11) ?
    O7 C25 C26B F26F . . . . -30.1(11) ?
    O6 C25 C26B F26F . . . . 155.5(7) ?
    O7 C25 C26B F26D . . . . -155.9(7) ?
    O6 C25 C26B F26D . . . . 29.7(10) ?
    O7 C25 C26B F26E . . . . 87.9(8) ?
    O6 C25 C26B F26E . . . . -86.5(8) ?
    O7 C25 C26C F26I . . . . -37.9(14) ?
    O6 C25 C26C F26I . . . . 140.5(9) ?
    O7 C25 C26C F26G . . . . -156.6(10) ?
    O6 C25 C26C F26G . . . . 21.8(12) ?
    O7 C25 C26C F26H . . . . 82.3(12) ?
    O6 C25 C26C F26H . . . . -99.3(11) ?
    Fe2 O8 C27 O9 . . . . 15.0(7) ?
    Fe2 O8 C27 C28B . . . . -166.2(4) ?
    Fe2 O8 C27 C28A . . . . -168.3(6) ?
    Fe2 O8 C27 C28C . . . . -164.4(6) ?
    Fe3 O9 C27 O8 . . . . 2.6(7) ?
    Fe3 O9 C27 C28B . . . . -176.1(4) ?
    Fe3 O9 C27 C28A . . . . -174.2(6) ?
    Fe3 O9 C27 C28C . . . . -177.9(6) ?
    O8 C27 C28A F28C . . . . -91.8(9) ?
    O9 C27 C28A F28C . . . . 85.4(9) ?
    O8 C27 C28A F28B . . . . 27.7(12) ?
    O9 C27 C28A F28B . . . . -155.0(8) ?
    O8 C27 C28A F28A . . . . 150.2(8) ?
    O9 C27 C28A F28A . . . . -32.5(11) ?
    C28B C27 C28A F28A . . . . 97(18) ?
    C28C C27 C28A F28A . . . . 88(11) ?
    O8 C27 C28B F28E . . . . 0.1(9) ?
    O9 C27 C28B F28E . . . . 179.1(6) ?
    O8 C27 C28B F28F . . . . -123.2(7) ?
    O9 C27 C28B F28F . . . . 55.7(8) ?
    O8 C27 C28B F28D . . . . 118.8(7) ?
    O9 C27 C28B F28D . . . . -62.3(8) ?
    C28A C27 C28B F28D . . . . -114(18) ?
    C28C C27 C28B F28D . . . .  5E1(3)
                                      ?
    O9 C27 C28C F28H . . . . 150.1(8) ?
    O8 C27 C28C F28I . . . . -152.5(9) ?
    O8 C27 C28C F28G . . . . 87.6(10) ?
    Fe2 O10 C29 O11 . . . . 8.0(7) ?
    Fe2 O10 C29 C30A . . . . -174.7(5) ?
    Fe2 O10 C29 C30B . . . . -173.7(6) ?
    Fe2 O10 C29 C30C . . . . -170.1(4) ?
    Fe4 O11 C29 O10 . . . . 39.1(7) ?
    Fe4 O11 C29 C30A . . . . -138.3(6) ?
    Fe4 O11 C29 C30B . . . . -139.3(6) ?
    Fe4 O11 C29 C30C . . . . -142.9(5) ?
    O10 C29 C30A F30A . . . . -44.0(11) ?
    O11 C29 C30A F30A . . . . 133.7(8) ?
    O10 C29 C30A F30B . . . . -168.4(8) ?
    O11 C29 C30A F30B . . . . 9.3(11) ?
    O10 C29 C30A F30C . . . . 73.7(9) ?
    O10 C29 C30B F30E . . . . -127.2(10) ?
    O10 C29 C30B F30D . . . . -6.8(13) ?
    O11 C29 C30B F30D . . . . 171.7(9) ?
    O10 C29 C30B F30F . . . . 113.2(10) ?
    O11 C29 C30B F30F . . . . -68.2(12) ?
    O10 C29 C30C F30H . . . . -83.0(8) ?
    O11 C29 C30C F30H . . . . 98.7(7) ?
    O10 C29 C30C F30I . . . . 157.0(7) ?
    O11 C29 C30C F30I . . . . -21.4(10) ?
    O10 C29 C30C F30G . . . . 36.2(9) ?
    Fe3 O13 C31 O12 . . . . 15.7(7) ?
    Fe3 O13 C31 C32B . . . . -162.5(5) ?
    Fe3 O13 C31 C32A . . . . -164.5(7) ?
    Fe3 O13 C31 C32C . . . . -164.1(5) ?
    Fe2 O12 C31 O13 . . . . 4.5(8) ?
    Fe2 O12 C31 C32B . . . . -177.2(5) ?
    Fe2 O12 C31 C32A . . . . -175.3(7) ?
    Fe2 O12 C31 C32C . . . . -175.7(5) ?
    O13 C31 C32A F32A . . . . 167.9(9) ?
    O12 C31 C32A F32A . . . . -12.2(14) ?
    O13 C31 C32A F32C . . . . -71.9(11) ?
    O12 C31 C32A F32C . . . . 108.0(10) ?
    O13 C31 C32A F32B . . . . 45.5(12) ?
    O12 C31 C32A F32B . . . . -134.7(10) ?
    O13 C31 C32B F32D . . . . -137.7(7) ?
    O12 C31 C32B F32D . . . . 43.8(10) ?
    O13 C31 C32B F32E . . . . 102.9(8) ?
    O12 C31 C32B F32E . . . . -75.6(9) ?
    O13 C31 C32B F32F . . . . -17.3(11) ?
    O12 C31 C32B F32F . . . . 164.2(7) ?
    O13 C31 C32C F32I . . . . -165.7(6) ?
    O12 C31 C32C F32I . . . . 14.5(9) ?
    O13 C31 C32C F32G . . . . -44.7(9) ?
    O12 C31 C32C F32G . . . . 135.5(6) ?
    O13 C31 C32C F32H . . . . 73.2(8) ?
    O12 C31 C32C F32H . . . . -106.6(7) ?
    Fe3 O14 C33 O15 . . . . -2.1(8) ?
    Fe3 O14 C33 C34A . . . . 172.4(5) ?
    Fe3 O14 C33 C34B . . . . 175.0(5) ?
    Fe3 O14 C33 C34C . . . . 179.0(8) ?
    O15 C33 C34A F34A . . . . 76.2(9) ?
    O14 C33 C34A F34A . . . . -98.9(9) ?
    O15 C33 C34A F34B . . . . -41.5(12) ?
    O14 C33 C34A F34B . . . . 143.4(8) ?
    O15 C33 C34A F34C . . . . -165.9(7) ?
    O14 C33 C34A F34C . . . . 19.0(11) ?
    O15 C33 C34B F34E . . . . -25.2(9) ?
    O14 C33 C34B F34E . . . . 157.3(7) ?
    O15 C33 C34B F34D . . . . 94.7(8) ?
    O14 C33 C34B F34D . . . . -82.7(9) ?
    O15 C33 C34B F34F . . . . -145.9(6) ?
    O14 C33 C34B F34F . . . . 36.7(9) ?
    O15 C33 C34C F34I . . . . -128.8(11) ?
    O14 C33 C34C F34I . . . . 50.2(14) ?
    O15 C33 C34C F34G . . . . 114.3(12) ?
    O14 C33 C34C F34G . . . . -66.7(14) ?
    O15 C33 C34C F34H . . . . -9.6(16) ?
    O14 C33 C34C F34H . . . . 169.4(11) ?
    Fe4 O16 C35 O17 . . . . 4.3(9) ?
    Fe4 O16 C35 C36C . . . . -179.0(5) ?
    Fe4 O16 C35 C36B . . . . -168.8(5) ?
    Fe4 O16 C35 C36A . . . . -179.4(6) ?
    O17 C35 C36A F36C . . . . -100.8(11) ?
    O16 C35 C36A F36C . . . . 82.8(10) ?
    O17 C35 C36A F36A . . . . 137.6(10) ?
    O16 C35 C36A F36A . . . . -38.9(12) ?
    O17 C35 C36B F36F . . . . -11.6(11) ?
    O16 C35 C36B F36F . . . . 162.5(7) ?
    O17 C35 C36B F36D . . . . -138.3(8) ?
    O16 C35 C36B F36D . . . . 35.8(10) ?
    O17 C35 C36B F36E . . . . 106.7(8) ?
    O16 C35 C36B F36E . . . . -79.2(8) ?
    O17 C35 C36C F36I . . . . -69.5(9) ?
    O16 C35 C36C F36I . . . . 113.3(8) ?
    O17 C35 C36C F36H . . . . 52.2(10) ?
    O16 C35 C36C F36H . . . . -125.1(8) ?
    O17 C35 C36C F36G . . . . 169.2(7) ?
    O16 C35 C36C F36G . . . . -8.1(10) ?
    O19 C37 C38A F38C . . . . 84.1(11) ?
    O18 C37 C38A F38C . . . . -98.7(10) ?
    O19 C37 C38A F38A . . . . -33.7(15) ?
    O18 C37 C38A F38A . . . . 143.4(10) ?
    O19 C37 C38A F38B . . . . -159.1(10) ?
    O18 C37 C38A F38B . . . . 18.1(13) ?
    O19 C37 C38B F38E . . . . -137.3(9) ?
    O18 C37 C38B F38E . . . . 43.2(10) ?
    O19 C37 C38B F38D . . . . -16.7(11) ?
    O18 C37 C38B F38D . . . . 163.9(7) ?
    O19 C37 C38B F38F . . . . 102.2(9) ?
    O18 C37 C38B F38F . . . . -77.3(9) ?
    O19 C37 C38C F38I . . . . 124.9(15) ?
    O18 C37 C38C F38I . . . . -49.6(18) ?
    O19 C37 C38C F38G . . . . -2.0(15) ?
    O18 C37 C38C F38G . . . . -176.5(11) ?
    O19 C37 C38C F38H . . . . -114.8(12) ?
    O18 C37 C38C F38H . . . . 70.7(13) ?
    O6 Fe1 O1A Fe4 . . . . -46.2(2) ?
    O4 Fe1 O1A Fe4 . . . . 41.7(2) ?
    O2 Fe1 O1A Fe4 . . . . -135.23(18) ?
    N1 Fe1 O1A Fe4 . . . . 134.8(2) ?
    O6 Fe1 O1A Fe3 . . . . 94.6(2) ?
    O4 Fe1 O1A Fe3 . . . . -177.5(2) ?
    O2 Fe1 O1A Fe3 . . . . 5.6(2) ?
    N1 Fe1 O1A Fe3 . . . . -84.4(2) ?
    O1B Fe4 O1A Fe1 . . . . 151.4(2) ?
    O16 Fe4 O1A Fe1 . . . . -116.43(19) ?
    O11 Fe4 O1A Fe1 . . . . 80.1(6) ?
    O5 Fe4 O1A Fe1 . . . . -27.2(2) ?
    O7 Fe4 O1A Fe1 . . . . 55.59(19) ?
    O1B Fe4 O1A Fe3 . . . . -0.61(12) ?
    O16 Fe4 O1A Fe3 . . . . 91.60(14) ?
    O11 Fe4 O1A Fe3 . . . . -71.9(6) ?
    O5 Fe4 O1A Fe3 . . . . -179.21(12) ?
    O7 Fe4 O1A Fe3 . . . . -96.38(13) ?
    O1B Fe3 O1A Fe1 . . . . -147.2(2) ?
    O14 Fe3 O1A Fe1 . . . . 112.1(2) ?
    O3 Fe3 O1A Fe1 . . . . 20.8(2) ?
    O9 Fe3 O1A Fe1 . . . . -59.6(2) ?
    O1B Fe3 O1A Fe4 . . . . 0.62(12) ?
    O14 Fe3 O1A Fe4 . . . . -100.05(14) ?
    O3 Fe3 O1A Fe4 . . . . 168.68(13) ?
    O9 Fe3 O1A Fe4 . . . . 88.20(13) ?
    O8 Fe2 O1B Fe3 . . . . -47.9(2) ?
    O10 Fe2 O1B Fe3 . . . . -136.49(18) ?
    O12 Fe2 O1B Fe3 . . . . 40.77(19) ?
    N3 Fe2 O1B Fe3 . . . . 132.33(19) ?
    O8 Fe2 O1B Fe4 . . . . 92.1(2) ?
    O10 Fe2 O1B Fe4 . . . . 3.6(2) ?
    O12 Fe2 O1B Fe4 . . . . -179.1(2) ?
    N3 Fe2 O1B Fe4 . . . . -87.6(2) ?
    O1A Fe3 O1B Fe2 . . . . 150.15(19) ?
    O14 Fe3 O1B Fe2 . . . . -118.08(19) ?
    O3 Fe3 O1B Fe2 . . . . 87.2(6) ?
    O13 Fe3 O1B Fe2 . . . . -30.4(2) ?
    O9 Fe3 O1B Fe2 . . . . 55.20(19) ?
    O1A Fe3 O1B Fe4 . . . . -0.61(12) ?
    O14 Fe3 O1B Fe4 . . . . 91.16(14) ?
    O3 Fe3 O1B Fe4 . . . . -63.5(6) ?
    O13 Fe3 O1B Fe4 . . . . 178.87(12) ?
    O9 Fe3 O1B Fe4 . . . . -95.56(13) ?
    O1A Fe4 O1B Fe2 . . . . -146.9(2) ?
    O16 Fe4 O1B Fe2 . . . . 114.0(2) ?
    O11 Fe4 O1B Fe2 . . . . 20.7(2) ?
    O7 Fe4 O1B Fe2 . . . . -59.4(2) ?
    O1A Fe4 O1B Fe3 . . . . 0.63(12) ?
    O16 Fe4 O1B Fe3 . . . . -98.49(14) ?
    O11 Fe4 O1B Fe3 . . . . 168.17(13) ?
    O7 Fe4 O1B Fe3 . . . . 88.07(13) ?
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    _geom_hbond_publ_flag
    O18 H18A O15 . 0.84 1.82 2.637(5) 164 yes
    C1 H1 O1A . 0.95 2.58 3.094(6) 114 yes
    C1 H1 O14 . 0.95 2.38 3.217(6) 146 yes
    C10 H10 O6 . 0.95 2.56 3.118(7) 118 yes
    C20 H20 O8 . 0.95 2.52 3.083(6) 118 yes
    C11 H11 O1B . 0.95 2.59 3.109(6) 115 yes
