#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:19:20 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178894 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/23/4112334.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_4112334
loop_
_publ_author_name
'Emily C. Carson'
'Stephen J. Lippard'
_publ_section_title
;
 Oxidation of Sulfide, Phosphine, and Benzyl Substrates Tethered to
 N-Donor Pyridine Ligands in Carboxylate-Bridged Diiron(II) Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3412
_journal_page_last               3413
_journal_paper_doi               10.1021/ja031806c
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C109 H92 Cl2 Fe2 N2 O8'
_chemical_formula_weight         1740.45
_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                94.819(2)
_cell_angle_beta                 97.452(2)
_cell_angle_gamma                91.443(2)
_cell_formula_units_Z            2
_cell_length_a                   11.8024(11)
_cell_length_b                   14.7291(13)
_cell_length_c                   25.142(2)
_cell_measurement_reflns_used    6252
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.85
_cell_measurement_theta_min      2.27
_cell_volume                     4315.5(7)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.923
_diffrn_measured_fraction_theta_max 0.923
_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  0.0606
_diffrn_reflns_av_sigmaI/netI    0.1060
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            39168
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.39
_exptl_absorpt_coefficient_mu    0.461
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_meas      0
_exptl_crystal_description       Block
_exptl_crystal_F_000             1820
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.495
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1126
_refine_ls_number_reflns         19844
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.941
_refine_ls_R_factor_all          0.0961
_refine_ls_R_factor_gt           0.0574
_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)+(0.0431P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1096
_refine_ls_wR_factor_ref         0.1289
_reflns_number_gt                12870
_reflns_number_total             19844
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja031806csi20040129_032044.cif
_cod_data_source_block           '[Fe2(m-O2CArTol)2(O2CArTol)2(2-Bnpy)2]'
_cod_database_code               4112334
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 0.33235(3) 0.04256(3) 0.507914(15) 0.02067(10) Uani 1 1 d . . .
Fe2 Fe 0.67559(3) 0.57596(3) 0.012081(15) 0.02192(10) Uani 1 1 d . . .
O1 O 0.40230(16) -0.03155(12) 0.56736(7) 0.0260(5) Uani 1 1 d . . .
O2 O 0.58305(17) -0.04840(14) 0.55374(8) 0.0308(5) Uani 1 1 d . . .
O3 O 0.21793(17) 0.12742(13) 0.53519(8) 0.0312(5) Uani 1 1 d . . .
O4 O 0.38850(17) 0.19199(14) 0.55711(8) 0.0353(5) Uani 1 1 d . . .
O5 O 0.64699(18) 0.44764(13) 0.02910(8) 0.0325(5) Uani 1 1 d . . .
O6 O 0.47145(17) 0.38415(13) 0.02388(8) 0.0310(5) Uani 1 1 d . . .
O7 O 0.80681(17) 0.66307(13) 0.05634(7) 0.0303(5) Uani 1 1 d . . .
O8 O 0.64508(17) 0.65899(13) 0.08942(8) 0.0309(5) Uani 1 1 d . . .
N1 N 0.20373(19) -0.05159(15) 0.46766(9) 0.0230(5) Uani 1 1 d . . .
N2 N 0.7974(2) 0.54508(16) -0.04277(9) 0.0258(5) Uani 1 1 d . . .
C1 C 0.1999(2) -0.1354(2) 0.48429(12) 0.0293(7) Uani 1 1 d . . .
H1A H 0.2518 -0.1488 0.5134 0.035 Uiso 1 1 calc R . .
C1S C 0.5779(3) 0.5430(3) 0.37251(16) 0.0613(11) Uani 1 1 d . . .
C2 C 0.1231(3) -0.2023(2) 0.46036(13) 0.0343(8) Uani 1 1 d . . .
H2A H 0.1220 -0.2594 0.4735 0.041 Uiso 1 1 calc R . .
C3 C 0.0482(3) -0.1841(2) 0.41699(13) 0.0358(8) Uani 1 1 d . . .
H3A H -0.0043 -0.2288 0.3999 0.043 Uiso 1 1 calc R . .
C4 C 0.0514(3) -0.0984(2) 0.39879(12) 0.0323(7) Uani 1 1 d . . .
H4A H 0.0014 -0.0851 0.3689 0.039 Uiso 1 1 calc R . .
C5 C 0.1287(2) -0.03263(19) 0.42492(11) 0.0250(6) Uani 1 1 d . . .
C6 C 0.1359(3) 0.06221(19) 0.40690(12) 0.0320(7) Uani 1 1 d . . .
H6A H 0.1500 0.1054 0.4385 0.038 Uiso 1 1 calc R . .
H6B H 0.2008 0.0668 0.3871 0.038 Uiso 1 1 calc R . .
C7 C 0.0309(3) 0.08878(19) 0.37216(12) 0.0281(7) Uani 1 1 d . . .
C8 C -0.0741(3) 0.0887(2) 0.39120(12) 0.0342(7) Uani 1 1 d . . .
H8A H -0.0789 0.0724 0.4258 0.041 Uiso 1 1 calc R . .
C9 C -0.1712(3) 0.1124(2) 0.35991(14) 0.0419(8) Uani 1 1 d . . .
H9A H -0.2411 0.1113 0.3733 0.050 Uiso 1 1 calc R . .
C10 C -0.1654(3) 0.1377(2) 0.30898(13) 0.0395(8) Uani 1 1 d . . .
H10A H -0.2310 0.1544 0.2879 0.047 Uiso 1 1 calc R . .
C11 C -0.0618(3) 0.1382(2) 0.28925(13) 0.0362(8) Uani 1 1 d . . .
H11A H -0.0574 0.1552 0.2547 0.043 Uiso 1 1 calc R . .
C12 C 0.0356(3) 0.1136(2) 0.32056(12) 0.0329(7) Uani 1 1 d . . .
H12A H 0.1051 0.1137 0.3069 0.039 Uiso 1 1 calc R . .
C13 C 0.5022(2) -0.05381(18) 0.58120(11) 0.0226(6) Uani 1 1 d . . .
C14 C 0.5301(2) -0.09037(19) 0.63553(11) 0.0239(6) Uani 1 1 d . . .
C15 C 0.4895(2) -0.1786(2) 0.64261(12) 0.0276(7) Uani 1 1 d . . .
C16 C 0.5176(3) -0.2123(2) 0.69274(12) 0.0365(8) Uani 1 1 d . . .
H16A H 0.4907 -0.2702 0.6983 0.044 Uiso 1 1 calc R . .
C17 C 0.5844(3) -0.1613(2) 0.73409(13) 0.0416(9) Uani 1 1 d . . .
H17A H 0.6034 -0.1852 0.7670 0.050 Uiso 1 1 calc R . .
C18 C 0.6231(3) -0.0754(2) 0.72689(12) 0.0350(8) Uani 1 1 d . . .
H18A H 0.6672 -0.0413 0.7553 0.042 Uiso 1 1 calc R . .
C19 C 0.5977(2) -0.03791(19) 0.67779(11) 0.0252(6) Uani 1 1 d . . .
C20 C 0.4211(2) -0.23932(19) 0.59937(12) 0.0272(7) Uani 1 1 d . . .
C21 C 0.4471(2) -0.24962(19) 0.54692(12) 0.0273(7) Uani 1 1 d . . .
H21A H 0.5068 -0.2146 0.5374 0.033 Uiso 1 1 calc R . .
C22 C 0.3858(3) -0.31101(19) 0.50867(13) 0.0325(7) Uani 1 1 d . . .
H22A H 0.4052 -0.3164 0.4739 0.039 Uiso 1 1 calc R . .
C23 C 0.2962(3) -0.3648(2) 0.52079(13) 0.0328(7) Uani 1 1 d . . .
C24 C 0.2686(3) -0.3534(2) 0.57257(13) 0.0367(8) Uani 1 1 d . . .
H24A H 0.2074 -0.3874 0.5815 0.044 Uiso 1 1 calc R . .
C25 C 0.3296(3) -0.2930(2) 0.61147(13) 0.0330(7) Uani 1 1 d . . .
H25A H 0.3097 -0.2878 0.6462 0.040 Uiso 1 1 calc R . .
C26 C 0.2310(3) -0.4335(2) 0.47952(14) 0.0451(9) Uani 1 1 d . . .
H26A H 0.1729 -0.4640 0.4955 0.068 Uiso 1 1 calc R . .
H26B H 0.2826 -0.4773 0.4670 0.068 Uiso 1 1 calc R . .
H26C H 0.1961 -0.4028 0.4497 0.068 Uiso 1 1 calc R . .
C27 C 0.6420(2) 0.05648(19) 0.67354(11) 0.0254(6) Uani 1 1 d . . .
C28 C 0.5785(2) 0.11940(19) 0.64561(11) 0.0272(7) Uani 1 1 d . . .
H28A H 0.5054 0.1025 0.6285 0.033 Uiso 1 1 calc R . .
C29 C 0.6214(3) 0.2067(2) 0.64259(11) 0.0318(7) Uani 1 1 d . . .
H29A H 0.5774 0.2469 0.6229 0.038 Uiso 1 1 calc R . .
C30 C 0.7289(3) 0.2354(2) 0.66838(12) 0.0342(8) Uani 1 1 d . . .
C31 C 0.7907(3) 0.1737(2) 0.69717(13) 0.0399(8) Uani 1 1 d . . .
H31A H 0.8624 0.1916 0.7154 0.048 Uiso 1 1 calc R . .
C32 C 0.7495(3) 0.0862(2) 0.69981(12) 0.0343(8) Uani 1 1 d . . .
H32A H 0.7942 0.0462 0.7194 0.041 Uiso 1 1 calc R . .
C33 C 0.7762(3) 0.3296(2) 0.66263(14) 0.0498(10) Uani 1 1 d . . .
H33A H 0.8508 0.3384 0.6831 0.075 Uiso 1 1 calc R . .
H33B H 0.7263 0.3743 0.6757 0.075 Uiso 1 1 calc R . .
H33C H 0.7817 0.3363 0.6254 0.075 Uiso 1 1 calc R . .
C34 C 0.2845(3) 0.1939(2) 0.55679(11) 0.0244(6) Uani 1 1 d . . .
C35 C 0.2267(2) 0.27442(18) 0.58144(11) 0.0218(6) Uani 1 1 d . . .
C36 C 0.1660(2) 0.33261(18) 0.54748(11) 0.0229(6) Uani 1 1 d . . .
C37 C 0.1051(2) 0.40168(19) 0.57034(12) 0.0276(7) Uani 1 1 d . . .
H37A H 0.0637 0.4400 0.5481 0.033 Uiso 1 1 calc R . .
C38 C 0.1045(2) 0.4146(2) 0.62508(12) 0.0301(7) Uani 1 1 d . . .
H38A H 0.0621 0.4606 0.6396 0.036 Uiso 1 1 calc R . .
C39 C 0.1669(2) 0.35925(19) 0.65833(12) 0.0285(7) Uani 1 1 d . . .
H39A H 0.1680 0.3692 0.6954 0.034 Uiso 1 1 calc R . .
C40 C 0.2286(2) 0.28840(18) 0.63731(11) 0.0235(6) Uani 1 1 d . . .
C41 C 0.1711(2) 0.32573(18) 0.48826(11) 0.0237(6) Uani 1 1 d . . .
C42 C 0.2746(3) 0.32262(19) 0.46862(11) 0.0281(7) Uani 1 1 d . . .
H42A H 0.3413 0.3187 0.4923 0.034 Uiso 1 1 calc R . .
C43 C 0.2813(3) 0.3252(2) 0.41447(12) 0.0309(7) Uani 1 1 d . . .
H43A H 0.3522 0.3222 0.4022 0.037 Uiso 1 1 calc R . .
C44 C 0.1840(3) 0.3321(2) 0.37811(12) 0.0344(8) Uani 1 1 d . . .
C45 C 0.0804(3) 0.3328(2) 0.39758(12) 0.0376(8) Uani 1 1 d . . .
H45A H 0.0137 0.3352 0.3737 0.045 Uiso 1 1 calc R . .
C46 C 0.0732(3) 0.3300(2) 0.45182(12) 0.0321(7) Uani 1 1 d . . .
H46A H 0.0021 0.3310 0.4640 0.039 Uiso 1 1 calc R . .
C47 C 0.1937(3) 0.3393(3) 0.31948(13) 0.0572(11) Uani 1 1 d . . .
H47A H 0.2726 0.3371 0.3140 0.086 Uiso 1 1 calc R . .
H47B H 0.1636 0.3960 0.3089 0.086 Uiso 1 1 calc R . .
H47C H 0.1512 0.2896 0.2982 0.086 Uiso 1 1 calc R . .
C48 C 0.2933(2) 0.23061(19) 0.67590(11) 0.0247(6) Uani 1 1 d . . .
C49 C 0.2827(2) 0.1363(2) 0.67116(11) 0.0279(7) Uani 1 1 d . . .
H49A H 0.2379 0.1061 0.6415 0.033 Uiso 1 1 calc R . .
C50 C 0.3389(3) 0.0866(2) 0.71066(12) 0.0325(7) Uani 1 1 d . . .
H50A H 0.3313 0.0233 0.7067 0.039 Uiso 1 1 calc R . .
C51 C 0.4058(3) 0.1289(2) 0.75555(12) 0.0340(8) Uani 1 1 d . . .
C52 C 0.4169(3) 0.2226(2) 0.75938(12) 0.0375(8) Uani 1 1 d . . .
H52A H 0.4625 0.2526 0.7889 0.045 Uiso 1 1 calc R . .
C53 C 0.3625(3) 0.2728(2) 0.72078(12) 0.0328(7) Uani 1 1 d . . .
H53A H 0.3719 0.3360 0.7246 0.039 Uiso 1 1 calc R . .
C54 C 0.4624(3) 0.0758(3) 0.79939(13) 0.0514(10) Uani 1 1 d . . .
H54A H 0.5045 0.1170 0.8270 0.077 Uiso 1 1 calc R . .
H54B H 0.5137 0.0339 0.7847 0.077 Uiso 1 1 calc R . .
H54C H 0.4052 0.0425 0.8145 0.077 Uiso 1 1 calc R . .
C55 C 0.8448(3) 0.4630(2) -0.04236(12) 0.0312(7) Uani 1 1 d . . .
H55A H 0.8098 0.4177 -0.0259 0.037 Uiso 1 1 calc R . .
C56 C 0.9416(3) 0.4425(2) -0.06482(12) 0.0340(7) Uani 1 1 d . . .
H56A H 0.9713 0.3848 -0.0636 0.041 Uiso 1 1 calc R . .
C57 C 0.9940(3) 0.5090(2) -0.08927(12) 0.0356(8) Uani 1 1 d . . .
H57A H 1.0611 0.4977 -0.1040 0.043 Uiso 1 1 calc R . .
C58 C 0.9448(3) 0.5927(2) -0.09150(12) 0.0333(7) Uani 1 1 d . . .
H58A H 0.9778 0.6380 -0.1088 0.040 Uiso 1 1 calc R . .
C59 C 0.8472(2) 0.6097(2) -0.06832(11) 0.0270(7) Uani 1 1 d . . .
C60 C 0.7891(3) 0.7000(2) -0.06788(12) 0.0357(8) Uani 1 1 d . . .
H60A H 0.7932 0.7252 -0.0307 0.043 Uiso 1 1 calc R . .
H60B H 0.7089 0.6882 -0.0815 0.043 Uiso 1 1 calc R . .
C61 C 0.8355(3) 0.7720(2) -0.09980(12) 0.0308(7) Uani 1 1 d . . .
C62 C 0.8344(3) 0.7600(2) -0.15491(13) 0.0400(8) Uani 1 1 d . . .
H62A H 0.8078 0.7046 -0.1733 0.048 Uiso 1 1 calc R . .
C63 C 0.8718(3) 0.8281(2) -0.18304(14) 0.0467(9) Uani 1 1 d . . .
H63A H 0.8711 0.8184 -0.2201 0.056 Uiso 1 1 calc R . .
C64 C 0.9099(3) 0.9104(2) -0.15666(16) 0.0510(10) Uani 1 1 d . . .
H64A H 0.9340 0.9569 -0.1758 0.061 Uiso 1 1 calc R . .
C65 C 0.9126(3) 0.9239(2) -0.10243(16) 0.0502(10) Uani 1 1 d . . .
H65A H 0.9394 0.9795 -0.0844 0.060 Uiso 1 1 calc R . .
C66 C 0.8757(3) 0.8552(2) -0.07407(13) 0.0398(8) Uani 1 1 d . . .
H66A H 0.8779 0.8652 -0.0369 0.048 Uiso 1 1 calc R . .
C67 C 0.5754(3) 0.39116(19) 0.04156(11) 0.0241(6) Uani 1 1 d . . .
C68 C 0.6182(2) 0.32567(18) 0.08200(11) 0.0230(6) Uani 1 1 d . . .
C69 C 0.6958(3) 0.25929(19) 0.06949(12) 0.0284(7) Uani 1 1 d . . .
C70 C 0.7295(3) 0.1986(2) 0.10786(13) 0.0406(8) Uani 1 1 d . . .
H70A H 0.7812 0.1543 0.1003 0.049 Uiso 1 1 calc R . .
C71 C 0.6880(3) 0.2031(2) 0.15642(13) 0.0462(9) Uani 1 1 d . . .
H71A H 0.7104 0.1612 0.1811 0.055 Uiso 1 1 calc R . .
C72 C 0.6130(3) 0.2698(2) 0.16884(12) 0.0380(8) Uani 1 1 d . . .
H72A H 0.5866 0.2733 0.2022 0.046 Uiso 1 1 calc R . .
C73 C 0.5767(2) 0.33169(19) 0.13206(11) 0.0271(7) Uani 1 1 d . . .
C74 C 0.7399(2) 0.24669(18) 0.01669(12) 0.0274(7) Uani 1 1 d . . .
C75 C 0.6687(3) 0.24556(19) -0.03195(12) 0.0287(7) Uani 1 1 d . . .
H75A H 0.5921 0.2589 -0.0320 0.034 Uiso 1 1 calc R . .
C76 C 0.7104(3) 0.2249(2) -0.08030(13) 0.0340(7) Uani 1 1 d . . .
H76A H 0.6610 0.2238 -0.1123 0.041 Uiso 1 1 calc R . .
C77 C 0.8246(3) 0.2057(2) -0.08194(14) 0.0385(8) Uani 1 1 d . . .
C78 C 0.8952(3) 0.2091(2) -0.03367(15) 0.0432(9) Uani 1 1 d . . .
H78A H 0.9724 0.1981 -0.0337 0.052 Uiso 1 1 calc R . .
C79 C 0.8543(3) 0.2285(2) 0.01436(14) 0.0370(8) Uani 1 1 d . . .
H79A H 0.9043 0.2295 0.0462 0.044 Uiso 1 1 calc R . .
C80 C 0.8694(3) 0.1826(3) -0.13490(15) 0.0586(11) Uani 1 1 d . . .
H80A H 0.9496 0.1717 -0.1283 0.088 Uiso 1 1 calc R . .
H80B H 0.8577 0.2326 -0.1569 0.088 Uiso 1 1 calc R . .
H80C H 0.8294 0.1290 -0.1531 0.088 Uiso 1 1 calc R . .
C81 C 0.4998(2) 0.4045(2) 0.14805(11) 0.0259(7) Uani 1 1 d . . .
C82 C 0.5124(2) 0.49353(19) 0.13395(11) 0.0255(6) Uani 1 1 d . . .
H82A H 0.5705 0.5078 0.1140 0.031 Uiso 1 1 calc R . .
C83 C 0.4409(2) 0.5604(2) 0.14885(11) 0.0291(7) Uani 1 1 d . . .
H83A H 0.4500 0.6185 0.1378 0.035 Uiso 1 1 calc R . .
C84 C 0.3556(3) 0.5431(2) 0.18005(12) 0.0337(7) Uani 1 1 d . . .
C85 C 0.3438(3) 0.4560(2) 0.19491(12) 0.0389(8) Uani 1 1 d . . .
H85A H 0.2870 0.4426 0.2158 0.047 Uiso 1 1 calc R . .
C86 C 0.4142(3) 0.3880(2) 0.17958(12) 0.0354(8) Uani 1 1 d . . .
H86A H 0.4042 0.3299 0.1905 0.042 Uiso 1 1 calc R . .
C87 C 0.2793(3) 0.6178(2) 0.19648(14) 0.0507(10) Uani 1 1 d . . .
H87A H 0.2255 0.5942 0.2179 0.076 Uiso 1 1 calc R . .
H87B H 0.2387 0.6402 0.1649 0.076 Uiso 1 1 calc R . .
H87C H 0.3248 0.6666 0.2171 0.076 Uiso 1 1 calc R . .
C88 C 0.7442(3) 0.69180(19) 0.09044(11) 0.0242(6) Uani 1 1 d . . .
C89 C 0.7905(2) 0.76707(18) 0.13266(11) 0.0220(6) Uani 1 1 d . . .
C90 C 0.8470(2) 0.74396(19) 0.18217(11) 0.0222(6) Uani 1 1 d . . .
C91 C 0.8912(2) 0.8129(2) 0.22070(11) 0.0284(7) Uani 1 1 d . . .
H91A H 0.9286 0.7979 0.2535 0.034 Uiso 1 1 calc R . .
C92 C 0.8807(3) 0.9032(2) 0.21121(12) 0.0324(7) Uani 1 1 d . . .
H92A H 0.9095 0.9489 0.2377 0.039 Uiso 1 1 calc R . .
C93 C 0.8276(3) 0.9253(2) 0.16250(12) 0.0307(7) Uani 1 1 d . . .
H93A H 0.8218 0.9865 0.1563 0.037 Uiso 1 1 calc R . .
C94 C 0.7821(2) 0.85930(19) 0.12200(11) 0.0253(6) Uani 1 1 d . . .
C95 C 0.8621(2) 0.64802(19) 0.19473(10) 0.0244(6) Uani 1 1 d . . .
C96 C 0.7691(3) 0.5861(2) 0.19102(11) 0.0290(7) Uani 1 1 d . . .
H96A H 0.6961 0.6040 0.1787 0.035 Uiso 1 1 calc R . .
C97 C 0.7847(3) 0.4988(2) 0.20543(12) 0.0377(8) Uani 1 1 d . . .
H97A H 0.7217 0.4586 0.2025 0.045 Uiso 1 1 calc R . .
C98 C 0.8919(3) 0.4691(2) 0.22418(13) 0.0399(8) Uani 1 1 d . . .
C99 C 0.9831(3) 0.5304(2) 0.22816(12) 0.0381(8) Uani 1 1 d . . .
H99A H 1.0560 0.5122 0.2406 0.046 Uiso 1 1 calc R . .
C100 C 0.9687(3) 0.6183(2) 0.21407(11) 0.0302(7) Uani 1 1 d . . .
H10B H 1.0319 0.6584 0.2176 0.036 Uiso 1 1 calc R . .
C101 C 0.9060(3) 0.3723(2) 0.23953(18) 0.0737(14) Uani 1 1 d . . .
H10C H 0.9852 0.3631 0.2513 0.111 Uiso 1 1 calc R . .
H10D H 0.8799 0.3303 0.2089 0.111 Uiso 1 1 calc R . .
H10E H 0.8619 0.3623 0.2681 0.111 Uiso 1 1 calc R . .
C102 C 0.7282(2) 0.88886(19) 0.06970(12) 0.0266(7) Uani 1 1 d . . .
C103 C 0.6303(3) 0.8474(2) 0.04090(13) 0.0375(8) Uani 1 1 d . . .
H10F H 0.5954 0.7987 0.0545 0.045 Uiso 1 1 calc R . .
C104 C 0.5829(3) 0.8763(2) -0.00757(14) 0.0445(9) Uani 1 1 d . . .
H10G H 0.5174 0.8462 -0.0261 0.053 Uiso 1 1 calc R . .
C105 C 0.6304(3) 0.9491(2) -0.02926(13) 0.0375(8) Uani 1 1 d . . .
C106 C 0.7264(3) 0.9926(2) -0.00014(13) 0.0364(8) Uani 1 1 d . . .
H10H H 0.7590 1.0430 -0.0132 0.044 Uiso 1 1 calc R . .
C107 C 0.7750(3) 0.96291(19) 0.04793(12) 0.0314(7) Uani 1 1 d . . .
H10I H 0.8406 0.9930 0.0663 0.038 Uiso 1 1 calc R . .
C108 C 0.5804(3) 0.9777(2) -0.08309(14) 0.0561(11) Uani 1 1 d . . .
H10J H 0.5144 0.9393 -0.0970 0.084 Uiso 1 1 calc R . .
H10K H 0.6363 0.9719 -0.1076 0.084 Uiso 1 1 calc R . .
H10L H 0.5584 1.0399 -0.0791 0.084 Uiso 1 1 calc R . .
Cl1 Cl 0.5138(4) 0.4920(5) 0.3118(3) 0.0838(15) Uani 0.50 1 d P A 1
Cl2 Cl 0.4942(5) 0.5113(3) 0.42394(17) 0.0550(7) Uani 0.50 1 d P A 1
Cl1A Cl 0.5697(5) 0.4806(5) 0.3057(3) 0.116(2) Uani 0.50 1 d P A 2
Cl2A Cl 0.4754(7) 0.5058(5) 0.4051(3) 0.169(3) Uani 0.50 1 d P A 2
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'
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'
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'
H H 0.0000 0.0000 '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
O2 Fe1 O3 130.16(8) 2_656 .
O2 Fe1 O1 116.06(8) 2_656 .
O3 Fe1 O1 110.45(8) . .
O2 Fe1 N1 95.19(8) 2_656 .
O3 Fe1 N1 93.13(8) . .
O1 Fe1 N1 100.46(8) . .
O6 Fe2 O5 106.09(9) 2_665 .
O6 Fe2 O7 125.47(8) 2_665 .
O5 Fe2 O7 122.69(8) . .
O6 Fe2 N2 113.06(9) 2_665 .
O5 Fe2 N2 96.59(9) . .
O7 Fe2 N2 85.72(8) . .
O6 Fe2 O8 89.54(8) 2_665 .
O5 Fe2 O8 102.57(8) . .
O7 Fe2 O8 59.22(7) . .
N2 Fe2 O8 144.94(8) . .
C13 O1 Fe1 132.28(18) . .
C13 O2 Fe1 161.36(19) . 2_656
C34 O3 Fe1 100.23(18) . .
C67 O5 Fe2 145.9(2) . .
C67 O6 Fe2 156.0(2) . 2_665
C88 O7 Fe2 93.49(17) . .
C88 O8 Fe2 86.25(17) . .
C1 N1 C5 118.4(2) . .
C1 N1 Fe1 117.88(19) . .
C5 N1 Fe1 123.68(18) . .
C55 N2 C59 117.5(3) . .
C55 N2 Fe2 117.8(2) . .
C59 N2 Fe2 122.89(19) . .
N1 C1 C2 122.9(3) . .
Cl2A C1S Cl1 92.7(4) . .
Cl2A C1S Cl2 15.6(4) . .
Cl1 C1S Cl2 107.8(3) . .
Cl2A C1S Cl1A 110.2(4) . .
Cl1 C1S Cl1A 23.0(3) . .
Cl2 C1S Cl1A 123.5(3) . .
C3 C2 C1 119.1(3) . .
C2 C3 C4 119.0(3) . .
C5 C4 C3 119.8(3) . .
N1 C5 C4 120.8(3) . .
N1 C5 C6 117.1(2) . .
C4 C5 C6 122.1(3) . .
C7 C6 C5 114.4(2) . .
C12 C7 C8 118.2(3) . .
C12 C7 C6 121.5(3) . .
C8 C7 C6 120.3(3) . .
C9 C8 C7 121.2(3) . .
C10 C9 C8 120.2(3) . .
C9 C10 C11 119.6(3) . .
C10 C11 C12 120.2(3) . .
C11 C12 C7 120.7(3) . .
O1 C13 O2 125.5(3) . .
O1 C13 C14 118.2(2) . .
O2 C13 C14 116.4(2) . .
C19 C14 C15 120.7(3) . .
C19 C14 C13 120.4(2) . .
C15 C14 C13 118.8(2) . .
C16 C15 C14 118.3(3) . .
C16 C15 C20 117.8(3) . .
C14 C15 C20 123.8(3) . .
C17 C16 C15 121.1(3) . .
C18 C17 C16 120.2(3) . .
C17 C18 C19 121.4(3) . .
C18 C19 C14 118.3(3) . .
C18 C19 C27 118.0(3) . .
C14 C19 C27 123.7(2) . .
C21 C20 C25 117.2(3) . .
C21 C20 C15 122.8(3) . .
C25 C20 C15 119.9(3) . .
C22 C21 C20 121.1(3) . .
C21 C22 C23 121.7(3) . .
C24 C23 C22 117.4(3) . .
C24 C23 C26 120.7(3) . .
C22 C23 C26 121.8(3) . .
C23 C24 C25 121.7(3) . .
C24 C25 C20 120.9(3) . .
C28 C27 C32 117.0(3) . .
C28 C27 C19 122.6(3) . .
C32 C27 C19 120.4(3) . .
C29 C28 C27 121.4(3) . .
C28 C29 C30 121.2(3) . .
C31 C30 C29 117.3(3) . .
C31 C30 C33 122.3(3) . .
C29 C30 C33 120.4(3) . .
C30 C31 C32 122.0(3) . .
C31 C32 C27 121.1(3) . .
O4 C34 O3 121.7(3) . .
O4 C34 C35 122.6(3) . .
O3 C34 C35 115.6(2) . .
C40 C35 C36 120.2(3) . .
C40 C35 C34 120.5(2) . .
C36 C35 C34 119.2(2) . .
C37 C36 C35 118.7(3) . .
C37 C36 C41 119.4(2) . .
C35 C36 C41 121.9(3) . .
C38 C37 C36 121.4(3) . .
C37 C38 C39 119.7(3) . .
C38 C39 C40 121.0(3) . .
C39 C40 C35 118.9(3) . .
C39 C40 C48 117.9(2) . .
C35 C40 C48 123.2(3) . .
C42 C41 C46 118.0(3) . .
C42 C41 C36 120.6(2) . .
C46 C41 C36 121.2(3) . .
C41 C42 C43 121.2(3) . .
C42 C43 C44 120.9(3) . .
C45 C44 C43 117.7(3) . .
C45 C44 C47 122.1(3) . .
C43 C44 C47 120.1(3) . .
C44 C45 C46 121.5(3) . .
C45 C46 C41 120.5(3) . .
C49 C48 C53 117.8(3) . .
C49 C48 C40 123.1(3) . .
C53 C48 C40 119.1(3) . .
C48 C49 C50 120.3(3) . .
C51 C50 C49 121.7(3) . .
C52 C51 C50 117.5(3) . .
C52 C51 C54 120.7(3) . .
C50 C51 C54 121.8(3) . .
C53 C52 C51 121.7(3) . .
C52 C53 C48 121.1(3) . .
N2 C55 C56 123.7(3) . .
C55 C56 C57 118.7(3) . .
C56 C57 C58 118.5(3) . .
C59 C58 C57 120.4(3) . .
N2 C59 C58 121.1(3) . .
N2 C59 C60 115.0(3) . .
C58 C59 C60 123.9(3) . .
C59 C60 C61 117.1(3) . .
C62 C61 C66 117.4(3) . .
C62 C61 C60 122.7(3) . .
C66 C61 C60 119.8(3) . .
C63 C62 C61 121.4(3) . .
C64 C63 C62 120.1(3) . .
C65 C64 C63 119.9(3) . .
C64 C65 C66 120.1(3) . .
C65 C66 C61 121.2(3) . .
O6 C67 O5 126.3(3) . .
O6 C67 C68 116.4(3) . .
O5 C67 C68 117.4(3) . .
C69 C68 C73 120.8(3) . .
C69 C68 C67 120.7(3) . .
C73 C68 C67 118.5(3) . .
C70 C69 C68 118.1(3) . .
C70 C69 C74 118.0(3) . .
C68 C69 C74 123.8(3) . .
C71 C70 C69 121.4(3) . .
C70 C71 C72 120.1(3) . .
C71 C72 C73 120.7(3) . .
C72 C73 C68 118.8(3) . .
C72 C73 C81 118.8(3) . .
C68 C73 C81 122.4(3) . .
C75 C74 C79 117.2(3) . .
C75 C74 C69 122.3(3) . .
C79 C74 C69 120.4(3) . .
C76 C75 C74 120.8(3) . .
C75 C76 C77 121.3(3) . .
C78 C77 C76 117.6(3) . .
C78 C77 C80 121.4(3) . .
C76 C77 C80 121.0(3) . .
C79 C78 C77 121.5(3) . .
C78 C79 C74 121.6(3) . .
C86 C81 C82 116.7(3) . .
C86 C81 C73 121.4(3) . .
C82 C81 C73 121.8(3) . .
C83 C82 C81 121.4(3) . .
C82 C83 C84 121.4(3) . .
C85 C84 C83 117.6(3) . .
C85 C84 C87 122.0(3) . .
C83 C84 C87 120.4(3) . .
C84 C85 C86 121.5(3) . .
C85 C86 C81 121.3(3) . .
O8 C88 O7 120.8(3) . .
O8 C88 C89 120.4(3) . .
O7 C88 C89 118.8(3) . .
C90 C89 C94 120.2(2) . .
C90 C89 C88 119.0(2) . .
C94 C89 C88 120.8(2) . .
C91 C90 C89 119.2(3) . .
C91 C90 C95 118.4(3) . .
C89 C90 C95 122.4(2) . .
C92 C91 C90 121.1(3) . .
C93 C92 C91 119.5(3) . .
C92 C93 C94 122.2(3) . .
C93 C94 C89 117.8(3) . .
C93 C94 C102 118.9(3) . .
C89 C94 C102 123.2(2) . .
C100 C95 C96 117.4(3) . .
C100 C95 C90 120.7(3) . .
C96 C95 C90 121.7(3) . .
C97 C96 C95 120.6(3) . .
C96 C97 C98 121.7(3) . .
C99 C98 C97 117.6(3) . .
C99 C98 C101 122.1(3) . .
C97 C98 C101 120.3(3) . .
C98 C99 C100 121.3(3) . .
C99 C100 C95 121.4(3) . .
C103 C102 C107 116.5(3) . .
C103 C102 C94 123.2(3) . .
C107 C102 C94 120.2(3) . .
C104 C103 C102 121.7(3) . .
C103 C104 C105 121.5(3) . .
C106 C105 C104 117.3(3) . .
C106 C105 C108 121.8(3) . .
C104 C105 C108 120.9(3) . .
C105 C106 C107 121.3(3) . .
C106 C107 C102 121.6(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O2 1.9563(19) 2_656
Fe1 O3 2.009(2) .
Fe1 O1 2.0264(18) .
Fe1 N1 2.124(2) .
Fe2 O6 1.9768(19) 2_665
Fe2 O5 2.0026(19) .
Fe2 O7 2.1204(19) .
Fe2 N2 2.148(2) .
Fe2 O8 2.283(2) .
O1 C13 1.246(3) .
O2 C13 1.253(3) .
O2 Fe1 1.9563(19) 2_656
O3 C34 1.277(3) .
O4 C34 1.228(3) .
O5 C67 1.257(3) .
O6 C67 1.248(3) .
O6 Fe2 1.9768(19) 2_665
O7 C88 1.257(3) .
O8 C88 1.251(3) .
N1 C1 1.338(3) .
N1 C5 1.354(3) .
N2 C55 1.345(4) .
N2 C59 1.356(4) .
C1 C2 1.367(4) .
C1S Cl2A 1.654(8) .
C1S Cl1 1.716(9) .
C1S Cl2 1.810(7) .
C1S Cl1A 1.835(8) .
C2 C3 1.361(4) .
C3 C4 1.379(4) .
C4 C5 1.378(4) .
C5 C6 1.508(4) .
C6 C7 1.501(4) .
C7 C12 1.385(4) .
C7 C8 1.385(4) .
C8 C9 1.373(4) .
C9 C10 1.373(4) .
C10 C11 1.378(4) .
C11 C12 1.381(4) .
C13 C14 1.510(4) .
C14 C19 1.405(4) .
C14 C15 1.407(4) .
C15 C16 1.396(4) .
C15 C20 1.485(4) .
C16 C17 1.376(4) .
C17 C18 1.368(4) .
C18 C19 1.395(4) .
C19 C27 1.490(4) .
C20 C21 1.389(4) .
C20 C25 1.402(4) .
C21 C22 1.381(4) .
C22 C23 1.386(4) .
C23 C24 1.380(4) .
C23 C26 1.507(4) .
C24 C25 1.380(4) .
C27 C28 1.386(4) .
C27 C32 1.395(4) .
C28 C29 1.381(4) .
C29 C30 1.387(4) .
C30 C31 1.374(4) .
C30 C33 1.509(4) .
C31 C32 1.376(4) .
C34 C35 1.511(4) .
C35 C40 1.400(4) .
C35 C36 1.404(4) .
C36 C37 1.389(4) .
C36 C41 1.493(4) .
C37 C38 1.374(4) .
C38 C39 1.376(4) .
C39 C40 1.394(4) .
C40 C48 1.493(4) .
C41 C42 1.376(4) .
C41 C46 1.384(4) .
C42 C43 1.378(4) .
C43 C44 1.383(4) .
C44 C45 1.375(4) .
C44 C47 1.506(4) .
C45 C46 1.381(4) .
C48 C49 1.385(4) .
C48 C53 1.394(4) .
C49 C50 1.392(4) .
C50 C51 1.383(4) .
C51 C52 1.376(4) .
C51 C54 1.501(4) .
C52 C53 1.373(4) .
C55 C56 1.368(4) .
C56 C57 1.374(4) .
C57 C58 1.378(4) .
C58 C59 1.376(4) .
C59 C60 1.511(4) .
C60 C61 1.515(4) .
C61 C62 1.380(4) .
C61 C66 1.381(4) .
C62 C63 1.371(4) .
C63 C64 1.367(5) .
C64 C65 1.357(5) .
C65 C66 1.378(5) .
C67 C68 1.508(4) .
C68 C69 1.401(4) .
C68 C73 1.405(4) .
C69 C70 1.396(4) .
C69 C74 1.486(4) .
C70 C71 1.370(5) .
C71 C72 1.382(4) .
C72 C73 1.388(4) .
C73 C81 1.487(4) .
C74 C75 1.390(4) .
C74 C79 1.391(4) .
C75 C76 1.383(4) .
C76 C77 1.388(4) .
C77 C78 1.377(5) .
C77 C80 1.511(4) .
C78 C79 1.369(4) .
C81 C86 1.392(4) .
C81 C82 1.396(4) .
C82 C83 1.372(4) .
C83 C84 1.386(4) .
C84 C85 1.375(4) .
C84 C87 1.504(4) .
C85 C86 1.379(4) .
C88 C89 1.509(4) .
C89 C90 1.406(4) .
C89 C94 1.410(4) .
C90 C91 1.385(4) .
C90 C95 1.484(4) .
C91 C92 1.377(4) .
C92 C93 1.370(4) .
C93 C94 1.392(4) .
C94 C102 1.489(4) .
C95 C100 1.384(4) .
C95 C96 1.398(4) .
C96 C97 1.375(4) .
C97 C98 1.387(4) .
C98 C99 1.375(4) .
C98 C101 1.515(4) .
C99 C100 1.380(4) .
C102 C103 1.380(4) .
C102 C107 1.394(4) .
C103 C104 1.379(4) .
C104 C105 1.382(4) .
C105 C106 1.378(4) .
C105 C108 1.503(4) .
C106 C107 1.380(4) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
O2 Fe1 O1 C13 23.8(3) 2_656
O3 Fe1 O1 C13 -137.8(2) .
N1 Fe1 O1 C13 124.9(2) .
O2 Fe1 O3 C34 -74.64(19) 2_656
O1 Fe1 O3 C34 83.51(17) .
N1 Fe1 O3 C34 -174.11(17) .
O6 Fe2 O5 C67 -32.2(4) 2_665
O7 Fe2 O5 C67 122.3(3) .
N2 Fe2 O5 C67 -148.6(3) .
O8 Fe2 O5 C67 61.0(3) .
O6 Fe2 O7 C88 61.32(19) 2_665
O5 Fe2 O7 C88 -88.18(17) .
N2 Fe2 O7 C88 176.73(17) .
O8 Fe2 O7 C88 -2.84(15) .
O6 Fe2 O8 C88 -130.00(16) 2_665
O5 Fe2 O8 C88 123.61(16) .
O7 Fe2 O8 C88 2.85(15) .
N2 Fe2 O8 C88 2.1(2) .
O2 Fe1 N1 C1 112.6(2) 2_656
O3 Fe1 N1 C1 -116.6(2) .
O1 Fe1 N1 C1 -5.1(2) .
O2 Fe1 N1 C5 -64.7(2) 2_656
O3 Fe1 N1 C5 66.1(2) .
O1 Fe1 N1 C5 177.6(2) .
O6 Fe2 N2 C55 -126.6(2) 2_665
O5 Fe2 N2 C55 -16.0(2) .
O7 Fe2 N2 C55 106.5(2) .
O8 Fe2 N2 C55 107.1(2) .
O6 Fe2 N2 C59 68.7(2) 2_665
O5 Fe2 N2 C59 179.4(2) .
O7 Fe2 N2 C59 -58.2(2) .
O8 Fe2 N2 C59 -57.5(3) .
C5 N1 C1 C2 -0.6(4) .
Fe1 N1 C1 C2 -178.0(2) .
N1 C1 C2 C3 1.3(5) .
C1 C2 C3 C4 -0.6(5) .
C2 C3 C4 C5 -0.8(5) .
C1 N1 C5 C4 -0.8(4) .
Fe1 N1 C5 C4 176.4(2) .
C1 N1 C5 C6 -179.5(3) .
Fe1 N1 C5 C6 -2.3(3) .
C3 C4 C5 N1 1.5(5) .
C3 C4 C5 C6 -179.9(3) .
N1 C5 C6 C7 -161.6(3) .
C4 C5 C6 C7 19.7(4) .
C5 C6 C7 C12 -121.0(3) .
C5 C6 C7 C8 58.9(4) .
C12 C7 C8 C9 0.1(5) .
C6 C7 C8 C9 -179.7(3) .
C7 C8 C9 C10 -0.7(5) .
C8 C9 C10 C11 0.7(5) .
C9 C10 C11 C12 -0.1(5) .
C10 C11 C12 C7 -0.5(5) .
C8 C7 C12 C11 0.5(4) .
C6 C7 C12 C11 -179.7(3) .
Fe1 O1 C13 O2 -14.4(4) .
Fe1 O1 C13 C14 165.50(18) .
Fe1 O2 C13 O1 -24.5(8) 2_656
Fe1 O2 C13 C14 155.6(5) 2_656
O1 C13 C14 C19 -108.9(3) .
O2 C13 C14 C19 71.0(3) .
O1 C13 C14 C15 72.7(3) .
O2 C13 C14 C15 -107.4(3) .
C19 C14 C15 C16 0.5(4) .
C13 C14 C15 C16 178.9(3) .
C19 C14 C15 C20 -177.8(3) .
C13 C14 C15 C20 0.6(4) .
C14 C15 C16 C17 -0.9(4) .
C20 C15 C16 C17 177.5(3) .
C15 C16 C17 C18 1.1(5) .
C16 C17 C18 C19 -1.0(5) .
C17 C18 C19 C14 0.5(4) .
C17 C18 C19 C27 179.3(3) .
C15 C14 C19 C18 -0.3(4) .
C13 C14 C19 C18 -178.7(3) .
C15 C14 C19 C27 -179.0(3) .
C13 C14 C19 C27 2.6(4) .
C16 C15 C20 C21 -135.1(3) .
C14 C15 C20 C21 43.2(4) .
C16 C15 C20 C25 41.3(4) .
C14 C15 C20 C25 -140.4(3) .
C25 C20 C21 C22 -0.7(4) .
C15 C20 C21 C22 175.9(3) .
C20 C21 C22 C23 0.0(4) .
C21 C22 C23 C24 1.3(4) .
C21 C22 C23 C26 -178.5(3) .
C22 C23 C24 C25 -1.8(5) .
C26 C23 C24 C25 177.9(3) .
C23 C24 C25 C20 1.2(5) .
C21 C20 C25 C24 0.1(4) .
C15 C20 C25 C24 -176.5(3) .
C18 C19 C27 C28 -140.7(3) .
C14 C19 C27 C28 38.0(4) .
C18 C19 C27 C32 36.8(4) .
C14 C19 C27 C32 -144.5(3) .
C32 C27 C28 C29 2.0(4) .
C19 C27 C28 C29 179.6(3) .
C27 C28 C29 C30 -1.4(5) .
C28 C29 C30 C31 -0.3(5) .
C28 C29 C30 C33 177.4(3) .
C29 C30 C31 C32 1.3(5) .
C33 C30 C31 C32 -176.3(3) .
C30 C31 C32 C27 -0.6(5) .
C28 C27 C32 C31 -1.0(4) .
C19 C27 C32 C31 -178.7(3) .
Fe1 O3 C34 O4 -1.0(3) .
Fe1 O3 C34 C35 178.75(19) .
O4 C34 C35 C40 -77.2(4) .
O3 C34 C35 C40 103.1(3) .
O4 C34 C35 C36 106.0(3) .
O3 C34 C35 C36 -73.7(3) .
C40 C35 C36 C37 -2.3(4) .
C34 C35 C36 C37 174.5(2) .
C40 C35 C36 C41 173.9(2) .
C34 C35 C36 C41 -9.3(4) .
C35 C36 C37 C38 0.9(4) .
C41 C36 C37 C38 -175.4(3) .
C36 C37 C38 C39 1.1(4) .
C37 C38 C39 C40 -1.7(4) .
C38 C39 C40 C35 0.3(4) .
C38 C39 C40 C48 -179.4(3) .
C36 C35 C40 C39 1.7(4) .
C34 C35 C40 C39 -175.1(3) .
C36 C35 C40 C48 -178.6(2) .
C34 C35 C40 C48 4.6(4) .
C37 C36 C41 C42 126.7(3) .
C35 C36 C41 C42 -49.5(4) .
C37 C36 C41 C46 -47.8(4) .
C35 C36 C41 C46 136.0(3) .
C46 C41 C42 C43 1.1(4) .
C36 C41 C42 C43 -173.6(3) .
C41 C42 C43 C44 0.8(5) .
C42 C43 C44 C45 -2.4(5) .
C42 C43 C44 C47 177.1(3) .
C43 C44 C45 C46 2.3(5) .
C47 C44 C45 C46 -177.2(3) .
C44 C45 C46 C41 -0.5(5) .
C42 C41 C46 C45 -1.2(4) .
C36 C41 C46 C45 173.4(3) .
C39 C40 C48 C49 128.1(3) .
C35 C40 C48 C49 -51.6(4) .
C39 C40 C48 C53 -47.9(4) .
C35 C40 C48 C53 132.4(3) .
C53 C48 C49 C50 0.8(4) .
C40 C48 C49 C50 -175.2(3) .
C48 C49 C50 C51 0.4(4) .
C49 C50 C51 C52 -1.3(5) .
C49 C50 C51 C54 177.3(3) .
C50 C51 C52 C53 1.1(5) .
C54 C51 C52 C53 -177.5(3) .
C51 C52 C53 C48 0.0(5) .
C49 C48 C53 C52 -1.0(4) .
C40 C48 C53 C52 175.2(3) .
C59 N2 C55 C56 1.9(4) .
Fe2 N2 C55 C56 -163.5(2) .
N2 C55 C56 C57 0.0(5) .
C55 C56 C57 C58 -1.9(5) .
C56 C57 C58 C59 1.8(5) .
C55 N2 C59 C58 -2.0(4) .
Fe2 N2 C59 C58 162.7(2) .
C55 N2 C59 C60 179.3(2) .
Fe2 N2 C59 C60 -16.0(3) .
C57 C58 C59 N2 0.1(4) .
C57 C58 C59 C60 178.7(3) .
N2 C59 C60 C61 -175.1(3) .
C58 C59 C60 C61 6.3(4) .
C59 C60 C61 C62 62.4(4) .
C59 C60 C61 C66 -121.0(3) .
C66 C61 C62 C63 0.0(5) .
C60 C61 C62 C63 176.7(3) .
C61 C62 C63 C64 -0.8(6) .
C62 C63 C64 C65 1.1(6) .
C63 C64 C65 C66 -0.8(6) .
C64 C65 C66 C61 0.0(6) .
C62 C61 C66 C65 0.4(5) .
C60 C61 C66 C65 -176.4(3) .
Fe2 O6 C67 O5 -16.9(7) 2_665
Fe2 O6 C67 C68 162.6(4) 2_665
Fe2 O5 C67 O6 38.7(5) .
Fe2 O5 C67 C68 -140.8(3) .
O6 C67 C68 C69 114.2(3) .
O5 C67 C68 C69 -66.2(3) .
O6 C67 C68 C73 -64.7(3) .
O5 C67 C68 C73 114.9(3) .
C73 C68 C69 C70 0.9(4) .
C67 C68 C69 C70 -177.9(3) .
C73 C68 C69 C74 177.6(3) .
C67 C68 C69 C74 -1.2(4) .
C68 C69 C70 C71 0.2(5) .
C74 C69 C70 C71 -176.8(3) .
C69 C70 C71 C72 -1.4(5) .
C70 C71 C72 C73 1.4(5) .
C71 C72 C73 C68 -0.4(5) .
C71 C72 C73 C81 -177.5(3) .
C69 C68 C73 C72 -0.8(4) .
C67 C68 C73 C72 178.0(3) .
C69 C68 C73 C81 176.3(3) .
C67 C68 C73 C81 -4.9(4) .
C70 C69 C74 C75 131.2(3) .
C68 C69 C74 C75 -45.6(4) .
C70 C69 C74 C79 -43.9(4) .
C68 C69 C74 C79 139.3(3) .
C79 C74 C75 C76 1.6(4) .
C69 C74 C75 C76 -173.7(3) .
C74 C75 C76 C77 -0.8(4) .
C75 C76 C77 C78 -0.8(5) .
C75 C76 C77 C80 179.6(3) .
C76 C77 C78 C79 1.5(5) .
C80 C77 C78 C79 -178.8(3) .
C77 C78 C79 C74 -0.8(5) .
C75 C74 C79 C78 -0.8(4) .
C69 C74 C79 C78 174.5(3) .
C72 C73 C81 C86 -37.6(4) .
C68 C73 C81 C86 145.3(3) .
C72 C73 C81 C82 139.9(3) .
C68 C73 C81 C82 -37.1(4) .
C86 C81 C82 C83 -2.4(4) .
C73 C81 C82 C83 180.0(2) .
C81 C82 C83 C84 2.2(4) .
C82 C83 C84 C85 -1.0(4) .
C82 C83 C84 C87 179.2(3) .
C83 C84 C85 C86 0.2(5) .
C87 C84 C85 C86 179.9(3) .
C84 C85 C86 C81 -0.5(5) .
C82 C81 C86 C85 1.5(4) .
C73 C81 C86 C85 179.2(3) .
Fe2 O8 C88 O7 -4.8(3) .
Fe2 O8 C88 C89 174.9(2) .
Fe2 O7 C88 O8 5.2(3) .
Fe2 O7 C88 C89 -174.6(2) .
O8 C88 C89 C90 89.0(3) .
O7 C88 C89 C90 -91.2(3) .
O8 C88 C89 C94 -93.8(3) .
O7 C88 C89 C94 85.9(3) .
C94 C89 C90 C91 1.8(4) .
C88 C89 C90 C91 179.0(3) .
C94 C89 C90 C95 -177.7(3) .
C88 C89 C90 C95 -0.5(4) .
C89 C90 C91 C92 -0.1(4) .
C95 C90 C91 C92 179.5(3) .
C90 C91 C92 C93 -1.2(4) .
C91 C92 C93 C94 0.8(5) .
C92 C93 C94 C89 0.9(4) .
C92 C93 C94 C102 -178.6(3) .
C90 C89 C94 C93 -2.2(4) .
C88 C89 C94 C93 -179.3(3) .
C90 C89 C94 C102 177.2(3) .
C88 C89 C94 C102 0.1(4) .
C91 C90 C95 C100 -50.3(4) .
C89 C90 C95 C100 129.2(3) .
C91 C90 C95 C96 125.4(3) .
C89 C90 C95 C96 -55.1(4) .
C100 C95 C96 C97 -1.0(4) .
C90 C95 C96 C97 -176.8(3) .
C95 C96 C97 C98 0.2(5) .
C96 C97 C98 C99 0.2(5) .
C96 C97 C98 C101 -179.8(3) .
C97 C98 C99 C100 0.0(5) .
C101 C98 C99 C100 -179.9(3) .
C98 C99 C100 C95 -0.8(5) .
C96 C95 C100 C99 1.3(4) .
C90 C95 C100 C99 177.1(3) .
C93 C94 C102 C103 -140.9(3) .
C89 C94 C102 C103 39.7(4) .
C93 C94 C102 C107 37.7(4) .
C89 C94 C102 C107 -141.7(3) .
C107 C102 C103 C104 1.6(5) .
C94 C102 C103 C104 -179.7(3) .
C102 C103 C104 C105 -0.9(5) .
C103 C104 C105 C106 -0.9(5) .
C103 C104 C105 C108 177.7(3) .
C104 C105 C106 C107 1.9(5) .
C108 C105 C106 C107 -176.7(3) .
C105 C106 C107 C102 -1.2(5) .
C103 C102 C107 C106 -0.5(4) .
C94 C102 C107 C106 -179.3(3) .
