#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:55:38 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179496 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/93/4339324.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_4339324
loop_
_publ_author_name
'Reisner, Erwin'
'Telser, Joshua'
'Lippard, Stephen J.'
_publ_section_title
;
 A planar carboxylate-rich tetraironII complex and its conversion to
 linear triironII and paddlewheel diironII complexes.
;
_journal_issue                   25
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10754
_journal_page_last               10770
_journal_paper_doi               10.1021/ic701663j
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C114 H88 Fe4 N4 O16, 2(C H2 Cl2)'
_chemical_formula_sum            'C116 H92 Cl4 Fe4 N4 O16'
_chemical_formula_weight         2163.14
_chemical_name_common            '[Fe4(O2Cbiph)4(Hdimepz)2]2CH2Cl2'
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.388(2)
_cell_angle_beta                 101.633(2)
_cell_angle_gamma                116.504(2)
_cell_formula_units_Z            1
_cell_length_a                   13.2541(17)
_cell_length_b                   14.0636(19)
_cell_length_c                   16.056(2)
_cell_measurement_reflns_used    7548
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.27
_cell_volume                     2540.4(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      110(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0235
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            41481
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    0.735
_exptl_absorpt_correction_T_max  0.859
_exptl_absorpt_correction_T_min  0.755
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless-green
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1116
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.939
_refine_diff_density_min         -0.870
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     751
_refine_ls_number_reflns         11124
_refine_ls_number_restraints     295
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0509P)²+1.6883P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0947
_refine_ls_wR_factor_ref         0.0978
_reflns_number_gt                10051
_reflns_number_total             11124
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701663j-file003.cif
_cod_data_source_block           4b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        2540.5(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4339324
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.373434(19) 0.722330(18) 0.332827(14) 0.01587(6) Uani 1 1 d . . .
Fe2 Fe 0.415077(19) 0.942125(18) 0.393751(15) 0.01753(7) Uani 1 1 d . . .
N1 N 0.36415(13) 0.58551(12) 0.25957(9) 0.0219(3) Uani 1 1 d . . .
N2 N 0.45296(16) 0.59169(13) 0.22718(10) 0.0307(4) Uani 1 1 d . . .
H2A H 0.5177 0.6531 0.2334 0.037 Uiso 1 1 calc R . .
O1 O 0.53601(10) 0.92700(9) 0.50388(8) 0.0215(2) Uani 1 1 d . . .
O2 O 0.50683(10) 0.76262(9) 0.44286(7) 0.0177(2) Uani 1 1 d . . .
O3 O 0.54030(10) 0.98033(10) 0.33439(8) 0.0241(3) Uani 1 1 d . . .
O4 O 0.51483(10) 0.81524(9) 0.27621(8) 0.0212(2) Uani 1 1 d . . .
O5 O 0.29760(10) 0.93045(10) 0.27901(8) 0.0238(2) Uani 1 1 d . . .
O6 O 0.27215(10) 0.76057(10) 0.24831(8) 0.0237(2) Uani 1 1 d . . .
O7 O 0.28475(11) 0.84028(10) 0.43287(8) 0.0268(3) Uani 1 1 d . . .
O8 O 0.24457(10) 0.66593(9) 0.40021(8) 0.0215(2) Uani 1 1 d . . .
C1 C 0.4300(2) 0.49256(17) 0.18446(14) 0.0416(5) Uani 1 1 d . . .
C2 C 0.32202(19) 0.41859(15) 0.18930(12) 0.0300(4) Uani 1 1 d . . .
H2B H 0.2815 0.3414 0.1654 0.036 Uiso 1 1 calc R . .
C3 C 0.28371(16) 0.47943(14) 0.23637(11) 0.0246(3) Uani 1 1 d . . .
C4 C 0.17220(18) 0.44165(17) 0.2594(2) 0.0508(7) Uani 1 1 d . . .
H4A H 0.1892 0.4617 0.3233 0.076 Uiso 1 1 calc R . .
H4B H 0.1245 0.3618 0.2374 0.076 Uiso 1 1 calc R . .
H4C H 0.1287 0.4764 0.2326 0.076 Uiso 1 1 calc R . .
C5 C 0.5136(3) 0.4760(2) 0.1426(3) 0.0882(13) Uani 1 1 d U . .
H5A H 0.5432 0.5314 0.1096 0.132 Uiso 1 1 calc R . .
H5B H 0.4727 0.4026 0.1026 0.132 Uiso 1 1 calc R . .
H5C H 0.5798 0.4829 0.1881 0.132 Uiso 1 1 calc R . .
C21 C 0.56506(13) 0.85167(13) 0.49918(10) 0.0162(3) Uani 1 1 d . A .
C22 C 0.67892(13) 0.87448(12) 0.56119(10) 0.0177(3) Uani 1 1 d DU . .
C23A C 0.7771(8) 0.9711(11) 0.5636(14) 0.024(2) Uani 0.506(3) 1 d PDU A 1
H23B H 0.7683 1.0239 0.5360 0.029 Uiso 0.506(3) 1 calc PR A 1
C24A C 0.8886(13) 0.9893(15) 0.6069(16) 0.029(3) Uani 0.506(3) 1 d PDU A 1
H24B H 0.9567 1.0500 0.6024 0.035 Uiso 0.506(3) 1 calc PR A 1
C25A C 0.9008(9) 0.9205(15) 0.6558(16) 0.027(3) Uani 0.506(3) 1 d PDU A 1
H25B H 0.9759 0.9405 0.6939 0.033 Uiso 0.506(3) 1 calc PR A 1
C26A C 0.8041(8) 0.8217(12) 0.6500(8) 0.024(2) Uani 0.506(3) 1 d PDU A 1
H26A H 0.8143 0.7708 0.6795 0.029 Uiso 0.506(3) 1 calc PR A 1
C27A C 0.6911(7) 0.7961(6) 0.6009(6) 0.0195(17) Uani 0.506(3) 1 d PDU A 1
C28A C 0.5896(3) 0.6886(3) 0.6002(2) 0.0214(8) Uani 0.506(3) 1 d PDU A 1
C29A C 0.4912(4) 0.6862(3) 0.6206(2) 0.0277(9) Uani 0.506(3) 1 d PDU A 1
H29A H 0.4872 0.7520 0.6343 0.033 Uiso 0.506(3) 1 calc PR A 1
C30A C 0.3982(4) 0.5855(4) 0.6207(3) 0.0403(11) Uani 0.506(3) 1 d PDU A 1
H30A H 0.3309 0.5831 0.6346 0.048 Uiso 0.506(3) 1 calc PR A 1
C31A C 0.4035(4) 0.4910(4) 0.6009(4) 0.0430(11) Uani 0.506(3) 1 d PDU A 1
H31A H 0.3402 0.4235 0.6018 0.052 Uiso 0.506(3) 1 calc PR A 1
C32A C 0.4999(4) 0.4922(3) 0.5798(3) 0.0374(10) Uani 0.506(3) 1 d PDU A 1
H32A H 0.5022 0.4258 0.5649 0.045 Uiso 0.506(3) 1 calc PR A 1
C33A C 0.5933(3) 0.5912(3) 0.5804(2) 0.0279(8) Uani 0.506(3) 1 d PDU A 1
H33A H 0.6605 0.5925 0.5672 0.033 Uiso 0.506(3) 1 calc PR A 1
C23 C 0.7842(8) 0.9650(13) 0.5656(16) 0.031(3) Uani 0.494(3) 1 d PDU A 2
H23A H 0.7832 1.0144 0.5306 0.037 Uiso 0.494(3) 1 calc PR A 2
C24 C 0.8912(13) 0.9851(17) 0.6198(17) 0.034(3) Uani 0.494(3) 1 d PDU A 2
H24A H 0.9613 1.0516 0.6274 0.041 Uiso 0.494(3) 1 calc PR A 2
C25 C 0.8937(11) 0.9073(17) 0.6622(18) 0.032(3) Uani 0.494(3) 1 d PDU A 2
H25A H 0.9666 0.9112 0.6892 0.038 Uiso 0.494(3) 1 calc PR A 2
C26 C 0.7895(8) 0.8237(12) 0.6650(8) 0.028(2) Uani 0.494(3) 1 d PDU A 2
H26B H 0.7917 0.7763 0.7016 0.033 Uiso 0.494(3) 1 calc PR A 2
C27 C 0.6810(7) 0.8062(6) 0.6162(6) 0.0187(17) Uani 0.494(3) 1 d PDU A 2
C28 C 0.5694(4) 0.7246(3) 0.6281(2) 0.0225(8) Uani 0.494(3) 1 d PDU A 2
C29 C 0.5472(3) 0.6186(3) 0.6266(3) 0.0306(9) Uani 0.494(3) 1 d PDU A 2
H29B H 0.6012 0.5956 0.6145 0.037 Uiso 0.494(3) 1 calc PR A 2
C30 C 0.4440(4) 0.5456(4) 0.6433(3) 0.0355(10) Uani 0.494(3) 1 d PDU A 2
H30B H 0.4277 0.4723 0.6417 0.043 Uiso 0.494(3) 1 calc PR A 2
C31 C 0.3666(4) 0.5781(3) 0.6618(3) 0.0357(10) Uani 0.494(3) 1 d PDU A 2
H31B H 0.2972 0.5277 0.6732 0.043 Uiso 0.494(3) 1 calc PR A 2
C32 C 0.3891(3) 0.6845(3) 0.6640(3) 0.0320(9) Uani 0.494(3) 1 d PDU A 2
H32B H 0.3355 0.7074 0.6773 0.038 Uiso 0.494(3) 1 calc PR A 2
C33 C 0.4897(3) 0.7573(3) 0.6466(2) 0.0242(8) Uani 0.494(3) 1 d PDU A 2
H33B H 0.5047 0.8301 0.6473 0.029 Uiso 0.494(3) 1 calc PR A 2
C41 C 0.55892(14) 0.91616(13) 0.28439(10) 0.0194(3) Uani 1 1 d . . .
C42 C 0.63641(14) 0.96975(13) 0.22912(11) 0.0207(3) Uani 1 1 d . . .
C43 C 0.61752(16) 1.04672(14) 0.19176(11) 0.0251(3) Uani 1 1 d . . .
H43A H 0.5633 1.0678 0.2067 0.030 Uiso 1 1 calc R . .
C44 C 0.67640(18) 1.09272(15) 0.13338(12) 0.0302(4) Uani 1 1 d . . .
H44A H 0.6612 1.1436 0.1071 0.036 Uiso 1 1 calc R . .
C45 C 0.75772(18) 1.06435(16) 0.11336(13) 0.0347(4) Uani 1 1 d . . .
H45A H 0.7986 1.0957 0.0733 0.042 Uiso 1 1 calc R . .
C46 C 0.77932(17) 0.99020(16) 0.15191(13) 0.0311(4) Uani 1 1 d . . .
H46A H 0.8364 0.9722 0.1386 0.037 Uiso 1 1 calc R . .
C47 C 0.71930(15) 0.94117(14) 0.20985(11) 0.0242(3) Uani 1 1 d . . .
C48 C 0.74850(15) 0.86456(15) 0.25099(13) 0.0289(4) Uani 1 1 d . . .
C49 C 0.75736(19) 0.78257(18) 0.19952(17) 0.0429(5) Uani 1 1 d . . .
H49A H 0.7404 0.7733 0.1377 0.051 Uiso 1 1 calc R . .
C50 C 0.7910(2) 0.7144(2) 0.2383(2) 0.0557(7) Uani 1 1 d . . .
H50A H 0.7977 0.6591 0.2030 0.067 Uiso 1 1 calc R . .
C51 C 0.8146(2) 0.72655(19) 0.3274(2) 0.0515(7) Uani 1 1 d . . .
H51A H 0.8376 0.6797 0.3535 0.062 Uiso 1 1 calc R . .
C52 C 0.80498(17) 0.80644(18) 0.37910(17) 0.0404(5) Uani 1 1 d . . .
H52A H 0.8201 0.8138 0.4406 0.049 Uiso 1 1 calc R . .
C53 C 0.77323(16) 0.87612(16) 0.34110(14) 0.0308(4) Uani 1 1 d . . .
H53A H 0.7684 0.9322 0.3771 0.037 Uiso 1 1 calc R . .
C61 C 0.24864(14) 0.83483(14) 0.23113(11) 0.0210(3) Uani 1 1 d . . .
C62 C 0.15092(15) 0.80297(14) 0.14914(11) 0.0230(3) Uani 1 1 d . . .
C63 C 0.06857(16) 0.83762(16) 0.15379(14) 0.0313(4) Uani 1 1 d . . .
H63A H 0.0785 0.8848 0.2063 0.038 Uiso 1 1 calc R . .
C64 C -0.02811(18) 0.80314(18) 0.08158(16) 0.0421(5) Uani 1 1 d . . .
H64A H -0.0844 0.8269 0.0846 0.050 Uiso 1 1 calc R . .
C65 C -0.04266(18) 0.73475(18) 0.00572(16) 0.0430(5) Uani 1 1 d . . .
H65A H -0.1098 0.7101 -0.0432 0.052 Uiso 1 1 calc R . .
C66 C 0.03987(17) 0.70171(16) 0.00023(13) 0.0344(4) Uani 1 1 d . . .
H66A H 0.0295 0.6552 -0.0529 0.041 Uiso 1 1 calc R . .
C67 C 0.13841(15) 0.73562(14) 0.07164(11) 0.0246(4) Uani 1 1 d . . .
C68 C 0.22956(16) 0.70508(15) 0.06021(11) 0.0250(4) Uani 1 1 d . . .
C69 C 0.20281(18) 0.59586(16) 0.03982(12) 0.0314(4) Uani 1 1 d . . .
H69A H 0.1268 0.5397 0.0369 0.038 Uiso 1 1 calc R . .
C70 C 0.2864(2) 0.5685(2) 0.02380(13) 0.0431(5) Uani 1 1 d . . .
H70A H 0.2678 0.4937 0.0100 0.052 Uiso 1 1 calc R . .
C71 C 0.3973(2) 0.6504(2) 0.02788(14) 0.0491(6) Uani 1 1 d . . .
H71A H 0.4546 0.6316 0.0165 0.059 Uiso 1 1 calc R . .
C72 C 0.42473(19) 0.7589(2) 0.04834(13) 0.0432(5) Uani 1 1 d . . .
H72A H 0.5008 0.8148 0.0511 0.052 Uiso 1 1 calc R . .
C73 C 0.34158(17) 0.78620(17) 0.06484(12) 0.0319(4) Uani 1 1 d . . .
H73A H 0.3610 0.8612 0.0795 0.038 Uiso 1 1 calc R . .
C81 C 0.22789(14) 0.74074(13) 0.43416(10) 0.0197(3) Uani 1 1 d . . .
C82 C 0.13717(14) 0.71953(13) 0.48222(11) 0.0203(3) Uani 1 1 d . . .
C83 C 0.17292(16) 0.79222(15) 0.56359(12) 0.0274(4) Uani 1 1 d . . .
H83A H 0.2521 0.8499 0.5863 0.033 Uiso 1 1 calc R . .
C84 C 0.09446(19) 0.78113(19) 0.61116(13) 0.0397(5) Uani 1 1 d . . .
H84A H 0.1193 0.8307 0.6665 0.048 Uiso 1 1 calc R . .
C85 C -0.02067(19) 0.6973(2) 0.57777(14) 0.0481(6) Uani 1 1 d . . .
H85A H -0.0752 0.6894 0.6102 0.058 Uiso 1 1 calc R . .
C86 C -0.05683(17) 0.62494(19) 0.49745(13) 0.0372(5) Uani 1 1 d . . .
H86A H -0.1360 0.5671 0.4758 0.045 Uiso 1 1 calc R . .
C87 C 0.02040(14) 0.63496(14) 0.44748(11) 0.0219(3) Uani 1 1 d . . .
C88 C -0.02737(14) 0.56214(14) 0.35764(11) 0.0200(3) Uani 1 1 d . . .
C89 C -0.09974(18) 0.45044(16) 0.34374(12) 0.0356(5) Uani 1 1 d . . .
H89A H -0.1136 0.4198 0.3924 0.043 Uiso 1 1 calc R . .
C90 C -0.1520(2) 0.38326(17) 0.25953(14) 0.0507(7) Uani 1 1 d . . .
H90A H -0.2004 0.3066 0.2509 0.061 Uiso 1 1 calc R . .
C91 C -0.1347(2) 0.42621(17) 0.18795(12) 0.0359(4) Uani 1 1 d . . .
H91A H -0.1726 0.3798 0.1302 0.043 Uiso 1 1 calc R . .
C92 C -0.06188(16) 0.53716(15) 0.20106(11) 0.0257(4) Uani 1 1 d . . .
H92A H -0.0485 0.5674 0.1522 0.031 Uiso 1 1 calc R . .
C93 C -0.00831(14) 0.60447(14) 0.28520(11) 0.0227(3) Uani 1 1 d . . .
H93A H 0.0423 0.6808 0.2937 0.027 Uiso 1 1 calc R . .
C1S C 0.7080(2) 0.8847(3) -0.1599(2) 0.0593(7) Uani 1 1 d U . .
H1SA H 0.7250 0.9526 -0.1799 0.071 Uiso 1 1 calc R . .
H1SB H 0.6784 0.8238 -0.2124 0.071 Uiso 1 1 calc R . .
Cl1 Cl 0.83926(6) 0.90077(5) -0.09021(5) 0.06021(19) Uani 1 1 d U . .
Cl2 Cl 0.59971(8) 0.85737(9) -0.10633(5) 0.0801(3) Uani 1 1 d U . .
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O6 Fe1 O2 151.95(5) . .
O6 Fe1 N1 104.03(5) . .
O2 Fe1 N1 101.68(5) . .
O6 Fe1 O8 90.74(5) . .
O2 Fe1 O8 92.34(5) . .
N1 Fe1 O8 107.03(5) . .
O6 Fe1 O4 85.97(5) . .
O2 Fe1 O4 85.29(5) . .
N1 Fe1 O4 84.94(5) . .
O8 Fe1 O4 168.02(4) . .
O6 Fe1 Fe2 67.63(4) . .
O2 Fe1 Fe2 84.55(3) . .
N1 Fe1 Fe2 162.32(4) . .
O8 Fe1 Fe2 89.04(3) . .
O4 Fe1 Fe2 79.05(3) . .
O7 Fe2 O3 154.30(5) . .
O7 Fe2 O1 93.48(5) . 2_676
O3 Fe2 O1 109.09(5) . 2_676
O7 Fe2 O5 91.73(5) . .
O3 Fe2 O5 89.96(5) . .
O1 Fe2 O5 114.48(5) 2_676 .
O7 Fe2 O1 86.59(5) . .
O3 Fe2 O1 87.39(5) . .
O1 Fe2 O1 75.36(5) 2_676 .
O5 Fe2 O1 170.12(5) . .
O7 Fe2 Fe1 71.22(4) . .
O3 Fe2 Fe1 83.08(4) . .
O1 Fe2 Fe1 149.55(4) 2_676 .
O5 Fe2 Fe1 92.70(3) . .
O1 Fe2 Fe1 77.53(3) . .
C3 N1 N2 105.58(14) . .
C3 N1 Fe1 132.66(12) . .
N2 N1 Fe1 121.71(11) . .
C1 N2 N1 111.55(16) . .
C1 N2 H2A 124.2 . .
N1 N2 H2A 124.2 . .
C21 O1 Fe2 130.58(10) . 2_676
C21 O1 Fe2 124.79(10) . .
Fe2 O1 Fe2 104.64(5) 2_676 .
C21 O2 Fe1 127.42(10) . .
C41 O3 Fe2 128.33(11) . .
C41 O4 Fe1 123.20(10) . .
C61 O5 Fe2 108.84(10) . .
C61 O6 Fe1 145.80(12) . .
C81 O7 Fe2 142.46(12) . .
C81 O8 Fe1 112.27(10) . .
N2 C1 C2 106.81(18) . .
N2 C1 C5 122.6(2) . .
C2 C1 C5 130.6(2) . .
C1 C2 C3 105.97(16) . .
C1 C2 H2B 127.0 . .
C3 C2 H2B 127.0 . .
N1 C3 C2 110.09(17) . .
N1 C3 C4 120.84(16) . .
C2 C3 C4 129.06(17) . .
C3 C4 H4A 109.5 . .
C3 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C3 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C1 C5 H5A 109.5 . .
C1 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C1 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
O2 C21 O1 123.27(14) . .
O2 C21 C22 118.32(13) . .
O1 C21 C22 118.31(13) . .
C23 C22 C27 118.6(7) . .
C23A C22 C27 123.8(7) . .
C23A C22 C27A 120.9(7) . .
C23 C22 C21 120.6(7) . .
C23A C22 C21 115.2(6) . .
C27 C22 C21 120.8(4) . .
C27A C22 C21 122.7(4) . .
C22 C23A C24A 119.0(11) . .
C22 C23A H23B 120.5 . .
C24A C23A H23B 120.5 . .
C25A C24A C23A 120.4(12) . .
C25A C24A H24B 119.8 . .
C23A C24A H24B 119.8 . .
C24A C25A C26A 120.1(10) . .
C24A C25A H25B 120.0 . .
C26A C25A H25B 120.0 . .
C25A C26A C27A 120.4(10) . .
C25A C26A H26A 119.8 . .
C27A C26A H26A 119.8 . .
C22 C27A C26A 118.1(8) . .
C22 C27A C28A 124.3(5) . .
C26A C27A C28A 117.4(6) . .
C33A C28A C29A 119.3(3) . .
C33A C28A C27A 120.7(4) . .
C29A C28A C27A 120.1(4) . .
C28A C29A C30A 119.2(4) . .
C28A C29A H29A 120.4 . .
C30A C29A H29A 120.4 . .
C31A C30A C29A 120.6(4) . .
C31A C30A H30A 119.7 . .
C29A C30A H30A 119.7 . .
C30A C31A C32A 120.8(4) . .
C30A C31A H31A 119.6 . .
C32A C31A H31A 119.6 . .
C31A C32A C33A 119.5(4) . .
C31A C32A H32A 120.3 . .
C33A C32A H32A 120.3 . .
C32A C33A C28A 120.7(4) . .
C32A C33A H33A 119.6 . .
C28A C33A H33A 119.6 . .
C22 C23 C24 121.5(11) . .
C22 C23 H23A 119.2 . .
C24 C23 H23A 119.2 . .
C25 C24 C23 118.8(12) . .
C25 C24 H24A 120.6 . .
C23 C24 H24A 120.6 . .
C24 C25 C26 119.0(12) . .
C24 C25 H25A 120.5 . .
C26 C25 H25A 120.5 . .
C25 C26 C27 122.1(11) . .
C25 C26 H26B 118.9 . .
C27 C26 H26B 118.9 . .
C26 C27 C22 118.4(8) . .
C26 C27 C28 121.5(6) . .
C22 C27 C28 119.8(5) . .
C29 C28 C33 119.7(4) . .
C29 C28 C27 120.7(5) . .
C33 C28 C27 119.5(4) . .
C28 C29 C30 119.1(4) . .
C28 C29 H29B 120.4 . .
C30 C29 H29B 120.4 . .
C31 C30 C29 121.0(4) . .
C31 C30 H30B 119.5 . .
C29 C30 H30B 119.5 . .
C30 C31 C32 120.1(4) . .
C30 C31 H31B 120.0 . .
C32 C31 H31B 120.0 . .
C33 C32 C31 119.8(4) . .
C33 C32 H32B 120.1 . .
C31 C32 H32B 120.1 . .
C32 C33 C28 120.4(4) . .
C32 C33 H33B 119.8 . .
C28 C33 H33B 119.8 . .
O4 C41 O3 125.24(15) . .
O4 C41 C42 119.86(14) . .
O3 C41 C42 114.84(14) . .
C43 C42 C47 119.82(16) . .
C43 C42 C41 116.66(15) . .
C47 C42 C41 123.40(15) . .
C44 C43 C42 120.95(17) . .
C44 C43 H43A 119.5 . .
C42 C43 H43A 119.5 . .
C43 C44 C45 119.65(18) . .
C43 C44 H44A 120.2 . .
C45 C44 H44A 120.2 . .
C46 C45 C44 119.78(18) . .
C46 C45 H45A 120.1 . .
C44 C45 H45A 120.1 . .
C45 C46 C47 121.56(18) . .
C45 C46 H46A 119.2 . .
C47 C46 H46A 119.2 . .
C46 C47 C42 118.20(17) . .
C46 C47 C48 119.11(16) . .
C42 C47 C48 122.64(16) . .
C53 C48 C49 118.82(19) . .
C53 C48 C47 121.20(17) . .
C49 C48 C47 119.90(19) . .
C50 C49 C48 120.2(2) . .
C50 C49 H49A 119.9 . .
C48 C49 H49A 119.9 . .
C51 C50 C49 120.3(2) . .
C51 C50 H50A 119.9 . .
C49 C50 H50A 119.9 . .
C50 C51 C52 120.3(2) . .
C50 C51 H51A 119.9 . .
C52 C51 H51A 119.9 . .
C51 C52 C53 119.9(2) . .
C51 C52 H52A 120.1 . .
C53 C52 H52A 120.1 . .
C48 C53 C52 120.6(2) . .
C48 C53 H53A 119.7 . .
C52 C53 H53A 119.7 . .
O5 C61 O6 124.78(15) . .
O5 C61 C62 118.64(15) . .
O6 C61 C62 116.52(15) . .
C63 C62 C67 120.46(16) . .
C63 C62 C61 117.91(16) . .
C67 C62 C61 121.54(15) . .
C64 C63 C62 119.9(2) . .
C64 C63 H63A 120.1 . .
C62 C63 H63A 120.1 . .
C65 C64 C63 120.1(2) . .
C65 C64 H64A 119.9 . .
C63 C64 H64A 119.9 . .
C64 C65 C66 120.27(19) . .
C64 C65 H65A 119.9 . .
C66 C65 H65A 119.9 . .
C65 C66 C67 120.9(2) . .
C65 C66 H66A 119.6 . .
C67 C66 H66A 119.6 . .
C62 C67 C66 118.39(18) . .
C62 C67 C68 122.68(15) . .
C66 C67 C68 118.80(17) . .
C69 C68 C73 119.08(18) . .
C69 C68 C67 121.01(17) . .
C73 C68 C67 119.80(17) . .
C70 C69 C68 120.3(2) . .
C70 C69 H69A 119.9 . .
C68 C69 H69A 119.9 . .
C69 C70 C71 119.9(2) . .
C69 C70 H70A 120.1 . .
C71 C70 H70A 120.1 . .
C72 C71 C70 120.2(2) . .
C72 C71 H71A 119.9 . .
C70 C71 H71A 119.9 . .
C71 C72 C73 119.9(2) . .
C71 C72 H72A 120.1 . .
C73 C72 H72A 120.1 . .
C72 C73 C68 120.6(2) . .
C72 C73 H73A 119.7 . .
C68 C73 H73A 119.7 . .
O8 C81 O7 124.71(16) . .
O8 C81 C82 121.96(14) . .
O7 C81 C82 113.32(15) . .
C83 C82 C87 120.30(16) . .
C83 C82 C81 116.60(15) . .
C87 C82 C81 123.04(15) . .
C84 C83 C82 120.64(17) . .
C84 C83 H83A 119.7 . .
C82 C83 H83A 119.7 . .
C83 C84 C85 119.47(18) . .
C83 C84 H84A 120.3 . .
C85 C84 H84A 120.3 . .
C86 C85 C84 120.33(19) . .
C86 C85 H85A 119.8 . .
C84 C85 H85A 119.8 . .
C85 C86 C87 121.40(19) . .
C85 C86 H86A 119.3 . .
C87 C86 H86A 119.3 . .
C86 C87 C82 117.85(16) . .
C86 C87 C88 118.53(15) . .
C82 C87 C88 123.41(15) . .
C89 C88 C93 118.46(16) . .
C89 C88 C87 120.01(15) . .
C93 C88 C87 121.35(15) . .
C90 C89 C88 120.37(17) . .
C90 C89 H89A 119.8 . .
C88 C89 H89A 119.8 . .
C91 C90 C89 120.80(19) . .
C91 C90 H90A 119.6 . .
C89 C90 H90A 119.6 . .
C90 C91 C92 119.32(18) . .
C90 C91 H91A 120.3 . .
C92 C91 H91A 120.3 . .
C91 C92 C93 120.09(16) . .
C91 C92 H92A 120.0 . .
C93 C92 H92A 120.0 . .
C92 C93 C88 120.94(16) . .
C92 C93 H93A 119.5 . .
C88 C93 H93A 119.5 . .
Cl2 C1S Cl1 111.42(16) . .
Cl2 C1S H1SA 109.3 . .
Cl1 C1S H1SA 109.3 . .
Cl2 C1S H1SB 109.3 . .
Cl1 C1S H1SB 109.3 . .
H1SA C1S H1SB 108.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O6 2.0075(12) .
Fe1 O2 2.0388(11) .
Fe1 N1 2.0614(14) .
Fe1 O8 2.1152(12) .
Fe1 O4 2.2030(12) .
Fe1 Fe2 2.8807(5) .
Fe2 O7 1.9724(12) .
Fe2 O3 1.9813(12) .
Fe2 O1 2.0584(12) 2_676
Fe2 O5 2.0935(12) .
Fe2 O1 2.2360(12) .
N1 C3 1.334(2) .
N1 N2 1.353(2) .
N2 C1 1.341(2) .
N2 H2A 0.8800 .
O1 C21 1.2772(19) .
O1 Fe2 2.0584(12) 2_676
O2 C21 1.2437(19) .
O3 C41 1.270(2) .
O4 C41 1.247(2) .
O5 C61 1.255(2) .
O6 C61 1.263(2) .
O7 C81 1.265(2) .
O8 C81 1.250(2) .
C1 C2 1.368(3) .
C1 C5 1.492(3) .
C2 C3 1.392(3) .
C2 H2B 0.9500 .
C3 C4 1.474(3) .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C21 C22 1.500(2) .
C22 C23 1.387(4) .
C22 C23A 1.389(4) .
C22 C27 1.392(4) .
C22 C27A 1.395(4) .
C23A C24A 1.391(9) .
C23A H23B 0.9500 .
C24A C25A 1.366(9) .
C24A H24B 0.9500 .
C25A C26A 1.383(9) .
C25A H25B 0.9500 .
C26A C27A 1.402(8) .
C26A H26A 0.9500 .
C27A C28A 1.506(7) .
C28A C33A 1.391(5) .
C28A C29A 1.394(5) .
C29A C30A 1.403(6) .
C29A H29A 0.9500 .
C30A C31A 1.362(7) .
C30A H30A 0.9500 .
C31A C32A 1.380(7) .
C31A H31A 0.9500 .
C32A C33A 1.387(5) .
C32A H32A 0.9500 .
C33A H33A 0.9500 .
C23 C24 1.389(9) .
C23 H23A 0.9500 .
C24 C25 1.369(9) .
C24 H24A 0.9500 .
C25 C26 1.373(10) .
C25 H25A 0.9500 .
C26 C27 1.386(8) .
C26 H26B 0.9500 .
C27 C28 1.481(8) .
C28 C29 1.380(5) .
C28 C33 1.393(6) .
C29 C30 1.400(6) .
C29 H29B 0.9500 .
C30 C31 1.363(7) .
C30 H30B 0.9500 .
C31 C32 1.383(6) .
C31 H31B 0.9500 .
C32 C33 1.382(5) .
C32 H32B 0.9500 .
C33 H33B 0.9500 .
C41 C42 1.503(2) .
C42 C43 1.394(2) .
C42 C47 1.401(2) .
C43 C44 1.381(3) .
C43 H43A 0.9500 .
C44 C45 1.384(3) .
C44 H44A 0.9500 .
C45 C46 1.383(3) .
C45 H45A 0.9500 .
C46 C47 1.396(3) .
C46 H46A 0.9500 .
C47 C48 1.483(3) .
C48 C53 1.388(3) .
C48 C49 1.393(3) .
C49 C50 1.389(3) .
C49 H49A 0.9500 .
C50 C51 1.372(4) .
C50 H50A 0.9500 .
C51 C52 1.378(4) .
C51 H51A 0.9500 .
C52 C53 1.389(3) .
C52 H52A 0.9500 .
C53 H53A 0.9500 .
C61 C62 1.501(2) .
C62 C63 1.390(3) .
C62 C67 1.395(3) .
C63 C64 1.387(3) .
C63 H63A 0.9500 .
C64 C65 1.373(4) .
C64 H64A 0.9500 .
C65 C66 1.379(3) .
C65 H65A 0.9500 .
C66 C67 1.395(2) .
C66 H66A 0.9500 .
C67 C68 1.487(3) .
C68 C69 1.389(3) .
C68 C73 1.390(3) .
C69 C70 1.382(3) .
C69 H69A 0.9500 .
C70 C71 1.387(4) .
C70 H70A 0.9500 .
C71 C72 1.377(4) .
C71 H71A 0.9500 .
C72 C73 1.379(3) .
C72 H72A 0.9500 .
C73 H73A 0.9500 .
C81 C82 1.498(2) .
C82 C83 1.397(2) .
C82 C87 1.400(2) .
C83 C84 1.377(3) .
C83 H83A 0.9500 .
C84 C85 1.381(3) .
C84 H84A 0.9500 .
C85 C86 1.381(3) .
C85 H85A 0.9500 .
C86 C87 1.394(2) .
C86 H86A 0.9500 .
C87 C88 1.484(2) .
C88 C89 1.384(2) .
C88 C93 1.391(2) .
C89 C90 1.382(3) .
C89 H89A 0.9500 .
C90 C91 1.378(3) .
C90 H90A 0.9500 .
C91 C92 1.378(3) .
C91 H91A 0.9500 .
C92 C93 1.382(3) .
C92 H92A 0.9500 .
C93 H93A 0.9500 .
C1S Cl2 1.742(3) .
C1S Cl1 1.769(3) .
C1S H1SA 0.9900 .
C1S H1SB 0.9900 .
