#------------------------------------------------------------------------------
#$Date: 2016-03-23 04:01:24 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179274 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/94/4319463.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4319463
loop_
_publ_author_name
'Chuan He'
'Stephen J. Lippard'
_publ_section_title
;
 Synthesis and Electrochemical Studies of Diiron Complexes of
 1,8-Naphthyridine-Based Dinucleating Ligands to Model Features of the
 Active Sites of Non-Heme Diiron Enzymes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1414
_journal_page_last               1420
_journal_paper_doi               10.1021/ic000975k
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C59 H75 Cl2 F3 Fe2 N4 O9 S'
_chemical_formula_weight         1255.89
_chemical_name_common            '[Fe2(BEAN)(PhCyCOO)3](OTf)'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.07
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.89270(10)
_cell_length_b                   38.5562(5)
_cell_length_c                   14.9577(2)
_cell_measurement_temperature    293(2)
_cell_volume                     5900.47(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_sigmaI/netI    0.0446
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            43904
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    0.686
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2632
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.652
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         10376
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0445
_refine_ls_shift/su_max          0.063
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1254
_refine_ls_wR_factor_ref         0.1343
_reflns_number_gt                8284
_reflns_number_total             10376
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic000975k_4.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        5900.32(12)
_cod_database_code               4319463
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'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.60133(4) 0.104407(10) 0.67874(3) 0.01643(12) Uani 1 1 d . . .
Fe2 Fe 0.43548(4) 0.117072(10) 0.78673(3) 0.01635(12) Uani 1 1 d . . .
O1 O 0.69576(19) 0.07993(5) 0.80428(13) 0.0227(4) Uani 1 1 d . . .
O2 O 0.54553(18) 0.07930(5) 0.87449(14) 0.0224(4) Uani 1 1 d . . .
O3 O 0.4936(2) 0.06076(5) 0.62333(15) 0.0278(5) Uani 1 1 d . . .
O4 O 0.3496(2) 0.08080(5) 0.68594(14) 0.0291(5) Uani 1 1 d . . .
O5 O 0.46742(19) 0.13560(5) 0.58539(13) 0.0212(4) Uani 1 1 d . . .
O6 O 0.3686(2) 0.15324(5) 0.68524(13) 0.0217(4) Uani 1 1 d . . .
N1 N 0.6950(2) 0.15204(6) 0.74735(16) 0.0208(5) Uani 1 1 d . . .
N2 N 0.5947(2) 0.15353(6) 0.86035(16) 0.0200(5) Uani 1 1 d . . .
N3 N 0.7483(2) 0.11172(6) 0.61294(16) 0.0211(5) Uani 1 1 d . . .
N4 N 0.3713(2) 0.13732(6) 0.89743(16) 0.0207(5) Uani 1 1 d . . .
C1 C 0.7800(3) 0.16503(8) 0.7104(2) 0.0240(6) Uani 1 1 d . . .
C2 C 0.8613(3) 0.19317(8) 0.7504(2) 0.0311(7) Uani 1 1 d . . .
H2A H 0.9194 0.2016 0.7223 0.037 Uiso 1 1 calc R . .
C3 C 0.8545(3) 0.20796(8) 0.8304(2) 0.0327(8) Uani 1 1 d . . .
H3A H 0.9091 0.2264 0.8585 0.039 Uiso 1 1 calc R . .
C4 C 0.7492(3) 0.20879(8) 0.9544(2) 0.0305(7) Uani 1 1 d . . .
H4A H 0.8002 0.2274 0.9859 0.037 Uiso 1 1 calc R . .
C5 C 0.6604(3) 0.19470(8) 0.9885(2) 0.0295(7) Uani 1 1 d . . .
H5A H 0.6496 0.2034 1.0433 0.035 Uiso 1 1 calc R . .
C6 C 0.5845(3) 0.16650(8) 0.93935(19) 0.0219(6) Uani 1 1 d . . .
C7 C 0.6852(3) 0.16724(7) 0.82674(19) 0.0201(6) Uani 1 1 d . . .
C8 C 0.7644(3) 0.19532(8) 0.8711(2) 0.0263(7) Uani 1 1 d . . .
C9 C 0.7780(3) 0.14931(8) 0.6184(2) 0.0276(7) Uani 1 1 d . . .
H9A H 0.7127 0.1611 0.5661 0.033 Uiso 1 1 calc R . .
H9B H 0.8624 0.1528 0.6114 0.033 Uiso 1 1 calc R . .
C10 C 0.8692(3) 0.09235(9) 0.6693(2) 0.0286(7) Uani 1 1 d . . .
H10A H 0.8953 0.0997 0.7352 0.034 Uiso 1 1 calc R . .
H10B H 0.9391 0.0986 0.6459 0.034 Uiso 1 1 calc R . .
C11 C 0.8541(4) 0.05338(9) 0.6653(2) 0.0384(8) Uani 1 1 d . . .
H11A H 0.9353 0.0428 0.7026 0.058 Uiso 1 1 calc R . .
H11B H 0.8302 0.0457 0.6004 0.058 Uiso 1 1 calc R . .
H11C H 0.7871 0.0468 0.6902 0.058 Uiso 1 1 calc R . .
C12 C 0.6946(3) 0.10011(8) 0.5116(2) 0.0264(7) Uani 1 1 d . . .
H12A H 0.6163 0.1134 0.4796 0.032 Uiso 1 1 calc R . .
H12B H 0.6688 0.0760 0.5105 0.032 Uiso 1 1 calc R . .
C13 C 0.7855(4) 0.10342(10) 0.4555(2) 0.0371(8) Uani 1 1 d . . .
H13A H 0.7420 0.0955 0.3916 0.056 Uiso 1 1 calc R . .
H13B H 0.8623 0.0896 0.4848 0.056 Uiso 1 1 calc R . .
H13C H 0.8102 0.1273 0.4543 0.056 Uiso 1 1 calc R . .
C14 C 0.4900(3) 0.14838(8) 0.97641(19) 0.0239(7) Uani 1 1 d . . .
H14A H 0.5320 0.1282 1.0130 0.029 Uiso 1 1 calc R . .
H14B H 0.4652 0.1639 1.0184 0.029 Uiso 1 1 calc R . .
C15 C 0.3049(3) 0.10980(9) 0.9332(2) 0.0275(7) Uani 1 1 d . . .
H15A H 0.2832 0.1188 0.9865 0.033 Uiso 1 1 calc R . .
H15B H 0.3646 0.0905 0.9563 0.033 Uiso 1 1 calc R . .
C16 C 0.1810(3) 0.09667(10) 0.8578(2) 0.0402(9) Uani 1 1 d . . .
H16A H 0.1420 0.0790 0.8846 0.060 Uiso 1 1 calc R . .
H16B H 0.2020 0.0872 0.8055 0.060 Uiso 1 1 calc R . .
H16C H 0.1206 0.1155 0.8355 0.060 Uiso 1 1 calc R . .
C17 C 0.2845(3) 0.16823(8) 0.8595(2) 0.0274(7) Uani 1 1 d . . .
H17A H 0.2153 0.1613 0.8017 0.033 Uiso 1 1 calc R . .
H17B H 0.3358 0.1859 0.8423 0.033 Uiso 1 1 calc R . .
C18 C 0.2223(4) 0.18438(10) 0.9260(3) 0.0469(10) Uani 1 1 d . . .
H18A H 0.1690 0.2037 0.8950 0.070 Uiso 1 1 calc R . .
H18B H 0.2894 0.1922 0.9828 0.070 Uiso 1 1 calc R . .
H18C H 0.1690 0.1674 0.9424 0.070 Uiso 1 1 calc R . .
C19 C 0.6577(3) 0.07235(7) 0.87241(19) 0.0201(6) Uani 1 1 d . . .
C20 C 0.7591(3) 0.05630(8) 0.9624(2) 0.0227(6) Uani 1 1 d . . .
C21 C 0.8181(3) 0.08798(8) 1.0246(2) 0.0261(7) Uani 1 1 d . . .
C22 C 0.8969(3) 0.11119(9) 0.9981(2) 0.0341(8) Uani 1 1 d . . .
H22A H 0.9151 0.1071 0.9427 0.041 Uiso 1 1 calc R . .
C23 C 0.9484(3) 0.13995(10) 1.0518(3) 0.0401(9) Uani 1 1 d . . .
H23A H 1.0015 0.1550 1.0327 0.048 Uiso 1 1 calc R . .
C24 C 0.9218(4) 0.14671(10) 1.1344(3) 0.0417(9) Uani 1 1 d . . .
H24A H 0.9568 0.1661 1.1712 0.050 Uiso 1 1 calc R . .
C25 C 0.8427(4) 0.12420(10) 1.1608(2) 0.0427(9) Uani 1 1 d . . .
H25A H 0.8240 0.1286 1.2159 0.051 Uiso 1 1 calc R . .
C26 C 0.7907(3) 0.09525(9) 1.1074(2) 0.0317(7) Uani 1 1 d . . .
H26A H 0.7370 0.0804 1.1265 0.038 Uiso 1 1 calc R . .
C27 C 0.6920(3) 0.03125(8) 1.0106(2) 0.0280(7) Uani 1 1 d . . .
H27A H 0.7534 0.0249 1.0726 0.034 Uiso 1 1 calc R . .
H27B H 0.6191 0.0431 1.0205 0.034 Uiso 1 1 calc R . .
C28 C 0.6422(3) -0.00155(9) 0.9536(2) 0.0350(8) Uani 1 1 d . . .
H28A H 0.5721 0.0044 0.8952 0.042 Uiso 1 1 calc R . .
H28B H 0.6068 -0.0169 0.9899 0.042 Uiso 1 1 calc R . .
C29 C 0.7489(4) -0.02026(9) 0.9294(3) 0.0407(9) Uani 1 1 d . . .
H29A H 0.8142 -0.0287 0.9873 0.049 Uiso 1 1 calc R . .
H29B H 0.7119 -0.0401 0.8891 0.049 Uiso 1 1 calc R . .
C30 C 0.8126(3) 0.00386(9) 0.8784(2) 0.0337(8) Uani 1 1 d . . .
H30A H 0.7492 0.0103 0.8173 0.040 Uiso 1 1 calc R . .
H30B H 0.8839 -0.0082 0.8668 0.040 Uiso 1 1 calc R . .
C31 C 0.8649(3) 0.03652(8) 0.9363(2) 0.0281(7) Uani 1 1 d . . .
H31A H 0.9350 0.0302 0.9943 0.034 Uiso 1 1 calc R . .
H31B H 0.9012 0.0517 0.9001 0.034 Uiso 1 1 calc R . .
C32 C 0.3857(3) 0.05955(7) 0.63543(19) 0.0221(6) Uani 1 1 d . . .
C33 C 0.2882(3) 0.03117(7) 0.5835(2) 0.0211(6) Uani 1 1 d . . .
C34 C 0.2238(3) 0.04352(7) 0.4804(2) 0.0215(6) Uani 1 1 d . . .
C35 C 0.0917(3) 0.05055(9) 0.4401(2) 0.0336(8) Uani 1 1 d . . .
H35A H 0.0388 0.0483 0.4771 0.040 Uiso 1 1 calc R . .
C36 C 0.0362(3) 0.06076(10) 0.3462(2) 0.0404(9) Uani 1 1 d . . .
H36A H -0.0531 0.0651 0.3212 0.049 Uiso 1 1 calc R . .
C37 C 0.1103(3) 0.06455(9) 0.2896(2) 0.0361(8) Uani 1 1 d . . .
H37A H 0.0727 0.0716 0.2267 0.043 Uiso 1 1 calc R . .
C38 C 0.2430(3) 0.05764(9) 0.3281(2) 0.0365(8) Uani 1 1 d . . .
H38A H 0.2948 0.0599 0.2903 0.044 Uiso 1 1 calc R . .
C39 C 0.2990(3) 0.04749(9) 0.4217(2) 0.0313(7) Uani 1 1 d . . .
H39A H 0.3883 0.0432 0.4463 0.038 Uiso 1 1 calc R . .
C40 C 0.1897(3) 0.02471(8) 0.6338(2) 0.0272(7) Uani 1 1 d . . .
H40A H 0.1234 0.0087 0.5959 0.033 Uiso 1 1 calc R . .
H40B H 0.1467 0.0464 0.6377 0.033 Uiso 1 1 calc R . .
C41 C 0.2517(3) 0.00980(9) 0.7343(2) 0.0337(8) Uani 1 1 d . . .
H41A H 0.3099 0.0269 0.7749 0.040 Uiso 1 1 calc R . .
H41B H 0.1836 0.0047 0.7605 0.040 Uiso 1 1 calc R . .
C42 C 0.3283(3) -0.02329(9) 0.7332(2) 0.0339(8) Uani 1 1 d . . .
H42A H 0.2682 -0.0415 0.7003 0.041 Uiso 1 1 calc R . .
H42B H 0.3732 -0.0309 0.7980 0.041 Uiso 1 1 calc R . .
C43 C 0.4269(3) -0.01728(8) 0.6841(2) 0.0306(7) Uani 1 1 d . . .
H43A H 0.4931 -0.0012 0.7216 0.037 Uiso 1 1 calc R . .
H43B H 0.4697 -0.0390 0.6806 0.037 Uiso 1 1 calc R . .
C44 C 0.3636(3) -0.00282(8) 0.5844(2) 0.0254(7) Uani 1 1 d . . .
H44A H 0.3039 -0.0199 0.5453 0.031 Uiso 1 1 calc R . .
H44B H 0.4307 0.0015 0.5568 0.031 Uiso 1 1 calc R . .
C45 C 0.3921(3) 0.15565(7) 0.60867(19) 0.0201(6) Uani 1 1 d . . .
C46 C 0.3328(3) 0.18653(8) 0.5430(2) 0.0218(6) Uani 1 1 d . . .
C47 C 0.4398(3) 0.21425(8) 0.5777(2) 0.0264(7) Uani 1 1 d . . .
C48 C 0.5216(3) 0.22260(9) 0.5271(3) 0.0343(8) Uani 1 1 d . . .
H48A H 0.5103 0.2117 0.4694 0.041 Uiso 1 1 calc R . .
C49 C 0.6197(4) 0.24704(10) 0.5618(3) 0.0531(11) Uani 1 1 d . . .
H49A H 0.6736 0.2524 0.5271 0.064 Uiso 1 1 calc R . .
C50 C 0.6382(4) 0.26343(10) 0.6467(3) 0.0549(11) Uani 1 1 d . . .
H50A H 0.7047 0.2797 0.6699 0.066 Uiso 1 1 calc R . .
C51 C 0.5582(4) 0.25566(10) 0.6971(3) 0.0513(11) Uani 1 1 d . . .
H51A H 0.5696 0.2670 0.7543 0.062 Uiso 1 1 calc R . .
C52 C 0.4600(4) 0.23106(8) 0.6637(2) 0.0365(8) Uani 1 1 d . . .
H52A H 0.4072 0.2258 0.6992 0.044 Uiso 1 1 calc R . .
C53 C 0.2042(3) 0.19841(8) 0.5545(2) 0.0296(7) Uani 1 1 d . . .
H53A H 0.2201 0.2032 0.6211 0.035 Uiso 1 1 calc R . .
H53B H 0.1762 0.2198 0.5194 0.035 Uiso 1 1 calc R . .
C54 C 0.0947(3) 0.17187(10) 0.5196(2) 0.0365(8) Uani 1 1 d . . .
H54A H 0.0151 0.1815 0.5245 0.044 Uiso 1 1 calc R . .
H54B H 0.1173 0.1514 0.5597 0.044 Uiso 1 1 calc R . .
C55 C 0.0710(3) 0.16155(11) 0.4166(2) 0.0430(9) Uani 1 1 d . . .
H55A H 0.0062 0.1432 0.3980 0.052 Uiso 1 1 calc R . .
H55B H 0.0374 0.1813 0.3753 0.052 Uiso 1 1 calc R . .
C56 C 0.1967(3) 0.14911(9) 0.4050(2) 0.0373(8) Uani 1 1 d . . .
H56A H 0.1805 0.1439 0.3385 0.045 Uiso 1 1 calc R . .
H56B H 0.2250 0.1279 0.4411 0.045 Uiso 1 1 calc R . .
C57 C 0.3049(3) 0.17613(9) 0.4388(2) 0.0307(7) Uani 1 1 d . . .
H57A H 0.2797 0.1966 0.3989 0.037 Uiso 1 1 calc R . .
H57B H 0.3840 0.1669 0.4321 0.037 Uiso 1 1 calc R . .
S1 S 0.57184(9) 0.22666(2) 0.23809(6) 0.0346(2) Uani 1 1 d . . .
O7 O 0.5303(3) 0.20500(8) 0.15595(19) 0.0600(8) Uani 1 1 d . . .
O8 O 0.5014(3) 0.22151(7) 0.30146(19) 0.0505(7) Uani 1 1 d . . .
O9 O 0.5976(3) 0.26199(7) 0.2215(2) 0.0588(8) Uani 1 1 d . . .
C58 C 0.7319(4) 0.21002(11) 0.3041(3) 0.0538(11) Uani 1 1 d . . .
F1 F 0.7290(3) 0.17757(8) 0.3296(2) 0.0912(10) Uani 1 1 d . . .
F2 F 0.7904(3) 0.22784(10) 0.3823(2) 0.1112(13) Uani 1 1 d . . .
F3 F 0.8105(3) 0.21074(8) 0.2523(2) 0.0857(9) Uani 1 1 d . . .
C1S C 0.4258(4) 0.13624(12) 0.2432(4) 0.0659(13) Uani 1 1 d . . .
Cl1 Cl 0.51255(11) 0.10388(3) 0.20747(8) 0.0580(3) Uani 1 1 d . . .
Cl2 Cl 0.26042(11) 0.13569(4) 0.17225(7) 0.0644(3) Uani 1 1 d . . .
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'
S S 0.1246 0.1234 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O5 Fe1 O1 157.57(8) . . ?
O5 Fe1 O3 91.81(8) . . ?
O1 Fe1 O3 91.73(8) . . ?
O5 Fe1 N3 94.53(9) . . ?
O1 Fe1 N3 105.13(9) . . ?
O3 Fe1 N3 109.38(9) . . ?
O5 Fe1 N1 86.24(8) . . ?
O1 Fe1 N1 87.12(8) . . ?
O3 Fe1 N1 171.79(9) . . ?
N3 Fe1 N1 78.74(9) . . ?
O5 Fe1 Fe2 80.95(6) . . ?
O1 Fe1 Fe2 76.97(6) . . ?
O3 Fe1 Fe2 89.06(6) . . ?
N3 Fe1 Fe2 161.22(7) . . ?
N1 Fe1 Fe2 82.76(6) . . ?
O6 Fe2 O4 87.81(8) . . ?
O6 Fe2 O2 163.68(8) . . ?
O4 Fe2 O2 90.30(8) . . ?
O6 Fe2 N4 101.57(8) . . ?
O4 Fe2 N4 129.15(9) . . ?
O2 Fe2 N4 92.18(8) . . ?
O6 Fe2 N2 87.37(9) . . ?
O4 Fe2 N2 152.78(9) . . ?
O2 Fe2 N2 86.92(8) . . ?
N4 Fe2 N2 78.04(9) . . ?
O6 Fe2 Fe1 80.00(6) . . ?
O4 Fe2 Fe1 71.43(7) . . ?
O2 Fe2 Fe1 84.03(6) . . ?
N4 Fe2 Fe1 159.22(7) . . ?
N2 Fe2 Fe1 81.35(6) . . ?
C19 O1 Fe1 130.61(18) . . ?
C19 O2 Fe2 119.57(18) . . ?
C32 O3 Fe1 114.03(19) . . ?
C32 O4 Fe2 136.9(2) . . ?
C45 O5 Fe1 123.73(17) . . ?
C45 O6 Fe2 127.26(19) . . ?
C1 N1 C7 118.4(2) . . ?
C1 N1 Fe1 113.72(19) . . ?
C7 N1 Fe1 127.56(19) . . ?
C6 N2 C7 118.5(2) . . ?
C6 N2 Fe2 113.17(19) . . ?
C7 N2 Fe2 127.46(18) . . ?
C9 N3 C10 108.9(2) . . ?
C9 N3 C12 110.6(2) . . ?
C10 N3 C12 112.6(2) . . ?
C9 N3 Fe1 106.46(17) . . ?
C10 N3 Fe1 108.89(18) . . ?
C12 N3 Fe1 109.20(17) . . ?
C14 N4 C15 108.5(2) . . ?
C14 N4 C17 109.6(2) . . ?
C15 N4 C17 112.4(2) . . ?
C14 N4 Fe2 106.97(17) . . ?
C15 N4 Fe2 110.22(18) . . ?
C17 N4 Fe2 108.97(17) . . ?
N1 C1 C2 122.9(3) . . ?
N1 C1 C9 115.9(3) . . ?
C2 C1 C9 121.0(3) . . ?
C3 C2 C1 119.2(3) . . ?
C2 C3 C8 119.7(3) . . ?
C5 C4 C8 120.1(3) . . ?
C4 C5 C6 118.7(3) . . ?
N2 C6 C5 122.9(3) . . ?
N2 C6 C14 115.7(2) . . ?
C5 C6 C14 121.4(3) . . ?
N2 C7 N1 116.1(2) . . ?
N2 C7 C8 122.2(3) . . ?
N1 C7 C8 121.7(3) . . ?
C7 C8 C3 118.1(3) . . ?
C7 C8 C4 117.5(3) . . ?
C3 C8 C4 124.4(3) . . ?
N3 C9 C1 112.4(2) . . ?
N3 C10 C11 114.3(3) . . ?
N3 C12 C13 115.9(3) . . ?
N4 C14 C6 111.2(2) . . ?
N4 C15 C16 112.9(3) . . ?
N4 C17 C18 116.3(3) . . ?
O1 C19 O2 124.2(2) . . ?
O1 C19 C20 117.5(2) . . ?
O2 C19 C20 118.2(3) . . ?
C21 C20 C31 110.6(2) . . ?
C21 C20 C19 103.5(2) . . ?
C31 C20 C19 110.6(2) . . ?
C21 C20 C27 112.6(2) . . ?
C31 C20 C27 109.1(3) . . ?
C19 C20 C27 110.4(2) . . ?
C22 C21 C26 117.6(3) . . ?
C22 C21 C20 120.8(3) . . ?
C26 C21 C20 121.5(3) . . ?
C23 C22 C21 121.6(3) . . ?
C22 C23 C24 120.3(4) . . ?
C25 C24 C23 118.8(3) . . ?
C24 C25 C26 121.3(3) . . ?
C25 C26 C21 120.4(3) . . ?
C28 C27 C20 113.4(3) . . ?
C27 C28 C29 112.1(3) . . ?
C30 C29 C28 110.5(3) . . ?
C29 C30 C31 111.6(3) . . ?
C20 C31 C30 112.7(3) . . ?
O3 C32 O4 124.2(3) . . ?
O3 C32 C33 118.4(3) . . ?
O4 C32 C33 117.4(3) . . ?
C34 C33 C32 106.6(2) . . ?
C34 C33 C40 112.9(2) . . ?
C32 C33 C40 110.4(2) . . ?
C34 C33 C44 109.3(2) . . ?
C32 C33 C44 109.0(2) . . ?
C40 C33 C44 108.6(2) . . ?
C35 C34 C39 116.8(3) . . ?
C35 C34 C33 123.2(3) . . ?
C39 C34 C33 120.0(3) . . ?
C36 C35 C34 121.7(3) . . ?
C37 C36 C35 121.0(3) . . ?
C36 C37 C38 118.5(3) . . ?
C37 C38 C39 120.7(3) . . ?
C34 C39 C38 121.2(3) . . ?
C33 C40 C41 113.4(3) . . ?
C42 C41 C40 111.2(3) . . ?
C41 C42 C43 111.0(3) . . ?
C44 C43 C42 112.0(3) . . ?
C43 C44 C33 112.4(3) . . ?
O5 C45 O6 124.1(3) . . ?
O5 C45 C46 118.0(2) . . ?
O6 C45 C46 117.8(2) . . ?
C47 C46 C57 112.9(2) . . ?
C47 C46 C45 102.7(2) . . ?
C57 C46 C45 109.9(2) . . ?
C47 C46 C53 111.7(2) . . ?
C57 C46 C53 108.6(2) . . ?
C45 C46 C53 111.0(2) . . ?
C48 C47 C52 117.9(3) . . ?
C48 C47 C46 122.1(3) . . ?
C52 C47 C46 119.9(3) . . ?
C49 C48 C47 120.7(4) . . ?
C48 C49 C50 120.7(4) . . ?
C49 C50 C51 119.4(4) . . ?
C50 C51 C52 120.6(4) . . ?
C51 C52 C47 120.7(4) . . ?
C54 C53 C46 113.5(3) . . ?
C53 C54 C55 111.3(3) . . ?
C56 C55 C54 110.6(3) . . ?
C55 C56 C57 111.8(3) . . ?
C56 C57 C46 112.2(3) . . ?
O7 S1 O8 114.09(18) . . ?
O7 S1 O9 115.61(19) . . ?
O8 S1 O9 115.53(17) . . ?
O7 S1 C58 103.01(19) . . ?
O8 S1 C58 103.10(19) . . ?
O9 S1 C58 102.9(2) . . ?
F1 C58 F2 107.0(4) . . ?
F1 C58 F3 105.8(4) . . ?
F2 C58 F3 107.0(4) . . ?
F1 C58 S1 112.5(3) . . ?
F2 C58 S1 112.5(3) . . ?
F3 C58 S1 111.5(3) . . ?
Cl1 C1S Cl2 110.9(3) . . ?
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 O5 2.0312(19) . ?
Fe1 O1 2.0370(19) . ?
Fe1 O3 2.056(2) . ?
Fe1 N3 2.167(2) . ?
Fe1 N1 2.179(2) . ?
Fe1 Fe2 2.8486(6) . ?
Fe2 O6 2.0051(19) . ?
Fe2 O4 2.034(2) . ?
Fe2 O2 2.0496(19) . ?
Fe2 N4 2.153(2) . ?
Fe2 N2 2.210(2) . ?
O1 C19 1.260(3) . ?
O2 C19 1.261(3) . ?
O3 C32 1.250(4) . ?
O4 C32 1.265(4) . ?
O5 C45 1.261(3) . ?
O6 C45 1.260(3) . ?
N1 C1 1.329(4) . ?
N1 C7 1.361(4) . ?
N2 C6 1.323(4) . ?
N2 C7 1.358(4) . ?
N3 C9 1.481(4) . ?
N3 C10 1.497(4) . ?
N3 C12 1.494(4) . ?
N4 C14 1.484(4) . ?
N4 C15 1.484(4) . ?
N4 C17 1.505(4) . ?
C1 C2 1.399(4) . ?
C1 C9 1.497(4) . ?
C2 C3 1.350(5) . ?
C3 C8 1.408(4) . ?
C4 C5 1.352(5) . ?
C4 C8 1.412(4) . ?
C5 C6 1.410(4) . ?
C6 C14 1.499(4) . ?
C7 C8 1.401(4) . ?
C10 C11 1.511(5) . ?
C12 C13 1.508(4) . ?
C15 C16 1.518(4) . ?
C17 C18 1.517(4) . ?
C19 C20 1.547(4) . ?
C20 C21 1.536(4) . ?
C20 C31 1.540(4) . ?
C20 C27 1.533(4) . ?
C21 C22 1.388(5) . ?
C21 C26 1.399(4) . ?
C22 C23 1.371(5) . ?
C23 C24 1.388(5) . ?
C24 C25 1.372(5) . ?
C25 C26 1.377(5) . ?
C27 C28 1.518(5) . ?
C28 C29 1.513(5) . ?
C29 C30 1.514(5) . ?
C30 C31 1.524(5) . ?
C32 C33 1.537(4) . ?
C33 C34 1.535(4) . ?
C33 C40 1.527(4) . ?
C33 C44 1.545(4) . ?
C34 C35 1.382(4) . ?
C34 C39 1.399(4) . ?
C35 C36 1.382(5) . ?
C36 C37 1.363(5) . ?
C37 C38 1.385(5) . ?
C38 C39 1.379(4) . ?
C40 C41 1.532(4) . ?
C41 C42 1.527(5) . ?
C42 C43 1.512(5) . ?
C43 C44 1.518(4) . ?
C45 C46 1.537(4) . ?
C46 C47 1.534(4) . ?
C46 C57 1.535(4) . ?
C46 C53 1.538(4) . ?
C47 C48 1.390(4) . ?
C47 C52 1.389(5) . ?
C48 C49 1.385(5) . ?
C49 C50 1.371(6) . ?
C50 C51 1.368(6) . ?
C51 C52 1.388(5) . ?
C53 C54 1.521(5) . ?
C54 C55 1.524(5) . ?
C55 C56 1.515(5) . ?
C56 C57 1.523(5) . ?
S1 O7 1.425(3) . ?
S1 O8 1.423(3) . ?
S1 O9 1.429(3) . ?
S1 C58 1.801(4) . ?
C58 F1 1.311(5) . ?
C58 F2 1.317(5) . ?
C58 F3 1.337(5) . ?
C1S Cl1 1.755(4) . ?
C1S Cl2 1.749(4) . ?
