#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:01:37 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179737 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/33/7003309.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_7003309
loop_
_publ_author_name
'Pilz, Maurice Frederic'
'Limberg, Christian'
'Demeshko, Serhiy'
'Meyer, Franc'
'Ziemer, Burkhard'
_publ_section_title
;
 Dinuclear iron complexes based on parallel β-diiminato binding sites:
 syntheses, structures and reaction with O2
;
_journal_issue                   14
_journal_name_full               'Dalton Transactions'
_journal_page_first              1917
_journal_page_last               1923
_journal_paper_doi               10.1039/b715376g
_journal_year                    2008
_chemical_formula_moiety         'C129 H144 Cl4 Fe4 N8 O4, 2(C7 H8)'
_chemical_formula_sum            'C143 H160 Cl4 Fe4 N8 O4'
_chemical_formula_weight         2419.99
_chemical_name_common            '((C6 H3 Me2)Xanthdim)Fe2Cl2O'
_chemical_name_systematic
;
[(C6 H3 Me2)Xanthdim]Fe2Cl2O
;
_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                89.961(3)
_cell_angle_beta                 107.582(3)
_cell_angle_gamma                104.126(3)
_cell_formula_units_Z            1
_cell_length_a                   12.7523(5)
_cell_length_b                   14.5416(6)
_cell_length_c                   18.6438(8)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      5
_cell_volume                     3186.1(2)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED (Stoe & Cie, 2002)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Berndt, 1999)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2004 (Burla et al., 2005)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device       'Stoe IPDS-2t diffractometer'
_diffrn_measurement_method       'ω-rotation,ω-incr.=1°,220 exposures'
_diffrn_radiation_collimation    '0.5 mm diameter monocapillary'
_diffrn_radiation_monochromator  'planar graphite'
_diffrn_radiation_source         'long fine focus sealed X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_sigmaI/netI    0.0410
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            58833
_diffrn_reflns_theta_full        29.31
_diffrn_reflns_theta_max         29.31
_diffrn_reflns_theta_min         3.34
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.587
_exptl_absorpt_correction_T_max  0.7781
_exptl_absorpt_correction_T_min  0.7196
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
The crystal faces were indexed by microscope on the diffractometer. After
that a numerical absorption correction basing on a Gaussian algorithsm
was applied, which is implemented in the X-RED program (Stoe, 2002).
;
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             1278
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.45
_refine_diff_density_max         0.811
_refine_diff_density_min         -0.722
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     763
_refine_ls_number_reflns         17124
_refine_ls_number_restraints     92
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0561P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0869
_refine_ls_wR_factor_ref         0.0918
_reflns_number_gt                13017
_reflns_number_total             17124
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b715376g.txt
_cod_data_source_block           3
_cod_database_code               7003309
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
C1 C -0.33294(13) 0.24668(11) 0.27004(9) 0.0135(3) Uani 1 1 d . . .
C2 C -0.26219(13) 0.32299(12) 0.24762(9) 0.0149(3) Uani 1 1 d . . .
C3 C -0.29113(14) 0.40896(12) 0.24048(9) 0.0174(3) Uani 1 1 d . . .
H3 H -0.2439 0.4608 0.2247 0.021 Uiso 1 1 calc R . .
C4 C -0.38759(14) 0.42232(12) 0.25571(9) 0.0166(3) Uani 1 1 d . . .
C5 C -0.45498(14) 0.34463(11) 0.27792(9) 0.0157(3) Uani 1 1 d . . .
H5 H -0.5209 0.3519 0.2886 0.019 Uiso 1 1 calc R . .
C6 C -0.42961(13) 0.25565(11) 0.28534(9) 0.0135(3) Uani 1 1 d . . .
C7 C -0.50680(13) 0.17314(11) 0.31044(10) 0.0155(3) Uani 1 1 d . . .
C8 C -0.46685(13) 0.08322(11) 0.30768(8) 0.0129(3) Uani 1 1 d . . .
C9 C -0.52939(14) -0.00270(11) 0.32414(9) 0.0151(3) Uani 1 1 d . . .
H9 H -0.5959 -0.0029 0.3372 0.018 Uiso 1 1 calc R . .
C10 C -0.49882(14) -0.08770(12) 0.32228(10) 0.0177(3) Uani 1 1 d . . .
C11 C -0.40086(15) -0.08488(12) 0.30240(10) 0.0200(3) Uani 1 1 d . . .
H11 H -0.3786 -0.1423 0.3000 0.024 Uiso 1 1 calc R . .
C12 C -0.33488(14) -0.00160(12) 0.28608(10) 0.0174(3) Uani 1 1 d . . .
C13 C -0.36930(13) 0.08255(11) 0.28923(9) 0.0138(3) Uani 1 1 d . . .
C14 C -0.41613(15) 0.51867(12) 0.24540(11) 0.0211(3) Uani 1 1 d . . .
C15 C -0.31018(16) 0.59961(13) 0.28400(12) 0.0255(4) Uani 1 1 d . . .
H15A H -0.2508 0.5994 0.2607 0.031 Uiso 1 1 calc R . .
H15B H -0.2820 0.5903 0.3378 0.031 Uiso 1 1 calc R . .
H15C H -0.3302 0.6607 0.2780 0.031 Uiso 1 1 calc R . .
C16 C -0.4575(2) 0.53146(15) 0.16045(12) 0.0342(5) Uani 1 1 d . . .
H16A H -0.5279 0.4824 0.1363 0.041 Uiso 1 1 calc R . .
H16B H -0.3991 0.5256 0.1379 0.041 Uiso 1 1 calc R . .
H16C H -0.4719 0.5945 0.1530 0.041 Uiso 1 1 calc R . .
C17 C -0.50899(16) 0.52617(13) 0.27939(14) 0.0299(4) Uani 1 1 d . . .
H17A H -0.4856 0.5139 0.3329 0.036 Uiso 1 1 calc R . .
H17B H -0.5799 0.4792 0.2525 0.036 Uiso 1 1 calc R . .
H17C H -0.5211 0.5902 0.2746 0.036 Uiso 1 1 calc R . .
C18 C -0.5021(2) 0.19799(13) 0.39188(12) 0.0309(5) Uani 1 1 d . . .
H18A H -0.5265 0.2566 0.3939 0.037 Uiso 1 1 calc R . .
H18B H -0.4240 0.2073 0.4255 0.037 Uiso 1 1 calc R . .
H18C H -0.5528 0.1459 0.4080 0.037 Uiso 1 1 calc R . .
C19 C -0.62929(16) 0.15581(14) 0.25747(15) 0.0345(5) Uani 1 1 d . . .
H19A H -0.6314 0.1405 0.2058 0.041 Uiso 1 1 calc R . .
H19B H -0.6561 0.2132 0.2592 0.041 Uiso 1 1 calc R . .
H19C H -0.6786 0.1027 0.2736 0.041 Uiso 1 1 calc R . .
C20 C -0.57028(15) -0.18175(12) 0.33814(10) 0.0199(3) Uani 1 1 d . . .
C21 C -0.6571(2) -0.16647(15) 0.37549(15) 0.0369(5) Uani 1 1 d . . .
H21A H -0.7122 -0.1376 0.3406 0.044 Uiso 1 1 calc R . .
H21B H -0.6176 -0.1242 0.4217 0.044 Uiso 1 1 calc R . .
H21C H -0.6970 -0.2278 0.3881 0.044 Uiso 1 1 calc R . .
C22 C -0.63478(19) -0.24175(14) 0.26334(12) 0.0351(5) Uani 1 1 d . . .
H22A H -0.5806 -0.2501 0.2377 0.042 Uiso 1 1 calc R . .
H22B H -0.6887 -0.2094 0.2312 0.042 Uiso 1 1 calc R . .
H22C H -0.6763 -0.3041 0.2732 0.042 Uiso 1 1 calc R . .
C23 C -0.49433(18) -0.23638(14) 0.39061(12) 0.0285(4) Uani 1 1 d . . .
H23A H -0.4532 -0.1983 0.4387 0.034 Uiso 1 1 calc R . .
H23B H -0.4397 -0.2493 0.3672 0.034 Uiso 1 1 calc R . .
H23C H -0.5414 -0.2966 0.3997 0.034 Uiso 1 1 calc R . .
C24 C -0.15594(13) 0.31324(11) 0.23345(9) 0.0152(3) Uani 1 1 d . . .
C25 C -0.15660(13) 0.30285(11) 0.15870(9) 0.0141(3) Uani 1 1 d . . .
H25 H -0.2261 0.3001 0.1201 0.017 Uiso 1 1 calc R . .
C26 C -0.07702(13) 0.30116(11) 0.05907(9) 0.0133(3) Uani 1 1 d . . .
C27 C -0.03897(14) 0.23401(12) 0.02751(9) 0.0165(3) Uani 1 1 d . . .
H27 H -0.0081 0.1888 0.0581 0.020 Uiso 1 1 calc R . .
C28 C -0.04568(15) 0.23261(13) -0.04776(10) 0.0212(3) Uani 1 1 d . . .
H28 H -0.0200 0.1865 -0.0692 0.025 Uiso 1 1 calc R . .
C29 C -0.09026(15) 0.29919(14) -0.09172(10) 0.0228(4) Uani 1 1 d . . .
H29 H -0.0975 0.2969 -0.1440 0.027 Uiso 1 1 calc R . .
C30 C -0.12462(15) 0.36918(13) -0.06086(10) 0.0208(3) Uani 1 1 d . . .
C31 C -0.11659(13) 0.37237(11) 0.01621(9) 0.0160(3) Uani 1 1 d . . .
C32 C -0.16937(18) 0.44242(15) -0.10986(11) 0.0316(4) Uani 1 1 d . . .
H32A H -0.1724 0.4283 -0.1619 0.038 Uiso 1 1 calc R . .
H32B H -0.1188 0.5058 -0.0911 0.038 Uiso 1 1 calc R . .
H32C H -0.2459 0.4408 -0.1083 0.038 Uiso 1 1 calc R . .
C33 C -0.14385(16) 0.45378(12) 0.05045(11) 0.0226(4) Uani 1 1 d . . .
H33A H -0.1095 0.4588 0.1054 0.027 Uiso 1 1 calc R . .
H33B H -0.2266 0.4425 0.0379 0.027 Uiso 1 1 calc R . .
H33C H -0.1132 0.5131 0.0303 0.027 Uiso 1 1 calc R . .
C34 C -0.05897(10) 0.32769(9) 0.29633(6) 0.0166(3) Uani 1 1 d . . .
H34 H -0.0678 0.3404 0.3439 0.020 Uiso 1 1 calc R . .
C35 C 0.13416(10) 0.34744(9) 0.36656(6) 0.0222(4) Uani 1 1 d RD . .
C36 C 0.13819(10) 0.27427(9) 0.41452(6) 0.0287(9) Uani 0.512(3) 1 d PRDU A 1
H36 H 0.0807 0.2161 0.4003 0.034 Uiso 0.512(3) 1 d PR A 1
C36S C 0.1892(3) 0.2850(2) 0.39548(17) 0.0349(10) Uiso 0.488(3) 1 d PDU A 2
H36S H 0.1714 0.2254 0.3678 0.042 Uiso 0.488(3) 1 d PR A 2
C37 C 0.2260(3) 0.2849(2) 0.48387(17) 0.0334(10) Uani 0.512(3) 1 d PRDU A 1
H37 H 0.2320 0.2349 0.5164 0.040 Uiso 0.512(3) 1 d PR A 1
C37S C 0.27139(12) 0.30171(10) 0.46413(8) 0.0438(13) Uiso 0.488(3) 1 d PDU A 2
H37S H 0.3033 0.2509 0.4839 0.053 Uiso 0.488(3) 1 d PR A 2
C38 C 0.30674(12) 0.37805(10) 0.50189(8) 0.0443(6) Uani 1 1 d RD . .
H38 H 0.3619 0.3929 0.5505 0.053 Uiso 1 1 d R . .
C39 C 0.30424(12) 0.44556(10) 0.44901(8) 0.0261(8) Uani 0.512(3) 1 d PRDU A 1
C39S C 0.26145(12) 0.46587(10) 0.46860(8) 0.0301(9) Uiso 0.488(3) 1 d PRDU A 2
C40 C 0.21430(12) 0.42735(10) 0.38338(8) 0.0180(7) Uani 0.512(3) 1 d PRDU A 1
C40S C 0.17379(12) 0.44876(10) 0.39849(8) 0.0205(7) Uiso 0.488(3) 1 d PRDU A 2
C41 C 0.39521(12) 0.53322(10) 0.47267(8) 0.0355(10) Uani 0.512(3) 1 d PRD A 1
H41A H 0.3842 0.5779 0.4334 0.053 Uiso 0.512(3) 1 d PR A 1
H41B H 0.4689 0.5187 0.4807 0.053 Uiso 0.512(3) 1 d PR A 1
H41C H 0.3936 0.5618 0.5198 0.053 Uiso 0.512(3) 1 d PR A 1
C41S C 0.3035(5) 0.5657(4) 0.5092(3) 0.0453(12) Uiso 0.488(3) 1 d PD A 2
H41D H 0.3638 0.5661 0.5566 0.068 Uiso 0.488(3) 1 d PR A 2
H41E H 0.2402 0.5835 0.5200 0.068 Uiso 0.488(3) 1 d PR A 2
H41F H 0.3335 0.6112 0.4770 0.068 Uiso 0.488(3) 1 d PR A 2
C42 C 0.2098(3) 0.5051(2) 0.32953(19) 0.0217(7) Uani 0.512(3) 1 d PD A 1
H42A H 0.1434 0.4836 0.2845 0.033 Uiso 0.512(3) 1 d PR A 1
H42B H 0.2793 0.5201 0.3148 0.033 Uiso 0.512(3) 1 d PR A 1
H42C H 0.2039 0.5621 0.3544 0.033 Uiso 0.512(3) 1 d PR A 1
C42S C 0.1233(4) 0.5272(3) 0.3603(3) 0.0336(10) Uiso 0.488(3) 1 d PD A 2
H42D H 0.0643 0.5009 0.3126 0.050 Uiso 0.488(3) 1 d PR A 2
H42E H 0.1833 0.5770 0.3503 0.050 Uiso 0.488(3) 1 d PR A 2
H42F H 0.0898 0.5543 0.3934 0.050 Uiso 0.488(3) 1 d PR A 2
C43 C -0.22941(14) -0.00304(12) 0.26679(10) 0.0170(3) Uani 1 1 d . . .
C44 C -0.24067(14) -0.02646(11) 0.19131(10) 0.0164(3) Uani 1 1 d . . .
H44 H -0.3149 -0.0398 0.1559 0.020 Uiso 1 1 calc R . .
C45 C -0.18215(13) -0.07811(11) 0.09246(9) 0.0144(3) Uani 1 1 d . . .
C46 C -0.21297(14) -0.17743(11) 0.08277(9) 0.0158(3) Uani 1 1 d . . .
C47 C -0.23184(14) -0.22092(12) 0.01136(9) 0.0170(3) Uani 1 1 d . . .
C48 C -0.21865(15) -0.16502(13) -0.04719(10) 0.0215(3) Uani 1 1 d . . .
H48 H -0.2315 -0.1948 -0.0955 0.026 Uiso 1 1 calc R . .
C49 C -0.18724(18) -0.06688(14) -0.03675(10) 0.0262(4) Uani 1 1 d . . .
H49 H -0.1785 -0.0297 -0.0775 0.031 Uiso 1 1 calc R . .
C50 C -0.16865(16) -0.02307(12) 0.03351(10) 0.0224(4) Uani 1 1 d . . .
H50 H -0.1468 0.0444 0.0413 0.027 Uiso 1 1 calc R . .
C51 C -0.2223(2) -0.23677(13) 0.14802(11) 0.0293(4) Uani 1 1 d . . .
H51A H -0.2906 -0.2333 0.1606 0.035 Uiso 1 1 d R . .
H51B H -0.1549 -0.2125 0.1919 0.035 Uiso 1 1 d R . .
H51C H -0.2276 -0.3030 0.1339 0.035 Uiso 1 1 d R . .
C52 C -0.26212(19) -0.32749(13) -0.00124(12) 0.0289(4) Uani 1 1 d . . .
H52A H -0.3298 -0.3548 0.0138 0.035 Uiso 1 1 calc R . .
H52B H -0.1984 -0.3515 0.0290 0.035 Uiso 1 1 calc R . .
H52C H -0.2779 -0.3457 -0.0548 0.035 Uiso 1 1 calc R . .
C53 C -0.13120(8) -0.00177(6) 0.32595(5) 0.0177(3) Uani 1 1 d . . .
H53 H -0.1365 0.0029 0.3755 0.021 Uiso 1 1 calc R . .
C54 C 0.05141(8) -0.02635(6) 0.38600(5) 0.0183(3) Uani 1 1 d RD . .
C55 C 0.01438(8) -0.09459(6) 0.43130(5) 0.0198(7) Uani 0.524(3) 1 d PRDU B 3
C55S C 0.04526(8) -0.11528(6) 0.41564(5) 0.0193(8) Uiso 0.476(3) 1 d PRDU B 4
C56 C 0.09561(8) -0.11176(6) 0.49710(5) 0.0214(7) Uani 0.524(3) 1 d PRDU B 3
C56S C 0.13503(8) -0.12848(6) 0.47680(5) 0.0210(8) Uiso 0.476(3) 1 d PRDU B 4
C57 C 0.21967(8) -0.05991(6) 0.51003(5) 0.0379(5) Uani 1 1 d RD . .
H57 H 0.2790 -0.0788 0.5467 0.045 Uiso 1 1 d R . .
C58 C 0.24399(18) 0.01464(19) 0.46768(12) 0.0365(5) Uani 1 1 d D B .
H58 H 0.3190 0.0549 0.4808 0.044 Uiso 1 1 calc R . .
C59 C 0.15979(17) 0.03174(17) 0.40574(12) 0.0338(5) Uani 1 1 d D B .
H59 H 0.1773 0.0839 0.3769 0.041 Uiso 1 1 calc R . .
C60 C -0.1078(3) -0.1606(2) 0.4136(2) 0.0243(8) Uani 0.524(3) 1 d PDU B 3
H60A H -0.1096 -0.2054 0.4527 0.036 Uiso 0.524(3) 1 d PR B 3
H60B H -0.1293 -0.1960 0.3644 0.036 Uiso 0.524(3) 1 d PR B 3
H60C H -0.1614 -0.1221 0.4123 0.036 Uiso 0.524(3) 1 d PR B 3
C60S C -0.0574(4) -0.1946(3) 0.3811(3) 0.0358(11) Uiso 0.476(3) 1 d PDU B 4
H60D H -0.1100 -0.1723 0.3389 0.054 Uiso 0.476(3) 1 d PR B 4
H60E H -0.0950 -0.2162 0.4190 0.054 Uiso 0.476(3) 1 d PR B 4
H60F H -0.0348 -0.2474 0.3626 0.054 Uiso 0.476(3) 1 d PR B 4
C61 C 0.0616(4) -0.1825(3) 0.5520(2) 0.0279(9) Uani 0.524(3) 1 d PDU B 3
H61A H -0.0189 -0.2164 0.5306 0.042 Uiso 0.524(3) 1 d PR B 3
H61B H 0.0735 -0.1482 0.6002 0.042 Uiso 0.524(3) 1 d PR B 3
H61C H 0.1083 -0.2284 0.5603 0.042 Uiso 0.524(3) 1 d PR B 3
C61S C 0.1265(5) -0.2219(4) 0.5118(3) 0.0390(11) Uiso 0.476(3) 1 d PDU B 4
H61D H 0.0615 -0.2700 0.4791 0.058 Uiso 0.476(3) 1 d PR B 4
H61E H 0.1158 -0.2148 0.5612 0.058 Uiso 0.476(3) 1 d PR B 4
H61F H 0.1965 -0.2420 0.5181 0.058 Uiso 0.476(3) 1 d PR B 4
C62 C 0.40364(17) 0.84223(16) 0.03311(12) 0.0323(5) Uani 1 1 d . . .
C63 C 0.42049(18) 0.75151(17) 0.04448(13) 0.0365(5) Uani 1 1 d . . .
H63 H 0.4086 0.7214 0.0876 0.044 Uiso 1 1 calc R . .
C64 C 0.45410(19) 0.70442(18) -0.00560(14) 0.0397(5) Uani 1 1 d . . .
H64 H 0.4648 0.6425 0.0034 0.048 Uiso 1 1 calc R . .
C65 C 0.47224(19) 0.74681(19) -0.06875(13) 0.0411(6) Uani 1 1 d . . .
H65 H 0.4966 0.7150 -0.1028 0.049 Uiso 1 1 calc R . .
C66 C 0.4543(2) 0.83595(18) -0.08134(12) 0.0428(6) Uani 1 1 d . . .
H66 H 0.4657 0.8655 -0.1248 0.051 Uiso 1 1 calc R . .
C67 C 0.4201(2) 0.88276(16) -0.03158(12) 0.0387(5) Uani 1 1 d . . .
H67 H 0.4075 0.9439 -0.0417 0.046 Uiso 1 1 calc R . .
C68 C 0.3695(2) 0.89415(18) 0.08818(14) 0.0400(5) Uani 1 1 d . . .
H68A H 0.4243 0.8981 0.1386 0.048 Uiso 1 1 calc R . .
H68B H 0.2935 0.8598 0.0891 0.048 Uiso 1 1 calc R . .
H68C H 0.3681 0.9584 0.0728 0.048 Uiso 1 1 calc R . .
C69 C 0.0598(2) 0.63031(17) 0.41068(13) 0.0265(8) Uani 0.50 1 d PG C -1
C70 C -0.01779(19) 0.54433(19) 0.41006(13) 0.0326(9) Uani 0.50 1 d PG C -1
H70 H -0.0846 0.5236 0.3680 0.039 Uiso 0.50 1 calc PR C -1
C71 C 0.0023(2) 0.48877(16) 0.47097(16) 0.0393(10) Uani 0.50 1 d PG C -1
H71 H -0.0508 0.4300 0.4705 0.047 Uiso 0.50 1 calc PR C -1
C72 C 0.1000(3) 0.5192(2) 0.53250(13) 0.0391(10) Uani 0.50 1 d PG C -1
H72 H 0.1137 0.4812 0.5741 0.047 Uiso 0.50 1 calc PR C -1
C73 C 0.17761(19) 0.6051(2) 0.53312(13) 0.0371(10) Uani 0.50 1 d PG C -1
H73 H 0.2444 0.6259 0.5752 0.045 Uiso 0.50 1 calc PR C -1
C74 C 0.1575(2) 0.66072(17) 0.47221(15) 0.0356(10) Uani 0.50 1 d PG C -1
H74 H 0.2106 0.7195 0.4726 0.043 Uiso 0.50 1 calc PR C -1
C75 C 0.0390(4) 0.6896(3) 0.3428(3) 0.0356(9) Uani 0.50 1 d P C -1
H75A H -0.0337 0.7060 0.3343 0.043 Uiso 0.50 1 calc PR C -1
H75B H 0.0367 0.6529 0.2981 0.043 Uiso 0.50 1 calc PR C -1
H75C H 0.1007 0.7480 0.3526 0.043 Uiso 0.50 1 calc PR C -1
Cl1 Cl 0.22695(3) 0.34714(3) 0.19306(2) 0.01800(8) Uani 1 1 d . A .
Cl2 Cl 0.11692(3) -0.06844(3) 0.21048(2) 0.01975(8) Uani 1 1 d . A .
Fe1 Fe 0.066884(19) 0.266544(16) 0.208827(12) 0.01205(5) Uani 1 1 d . . .
Fe2 Fe 0.005615(19) 0.019531(16) 0.225444(12) 0.01179(5) Uani 1 1 d . . .
N1 N -0.06829(11) 0.29649(9) 0.13709(7) 0.0128(2) Uani 1 1 d . A .
N2 N 0.04371(12) 0.32548(10) 0.29627(8) 0.0155(3) Uani 1 1 d . A .
N3 N -0.15644(12) -0.03141(9) 0.16577(8) 0.0148(3) Uani 1 1 d . A .
N4 N -0.03133(12) -0.00635(10) 0.32088(7) 0.0147(3) Uani 1 1 d . A .
O1 O -0.29892(10) 0.16306(8) 0.27432(7) 0.0158(2) Uani 1 1 d . . .
O2 O 0.05044(10) 0.14295(8) 0.21664(7) 0.0178(2) Uani 1 1 d . A .
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'
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'
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
C6 C1 O1 123.65(14) . . ?
C6 C1 C2 121.66(15) . . ?
O1 C1 C2 114.68(14) . . ?
C3 C2 C1 118.51(15) . . ?
C3 C2 C24 120.31(14) . . ?
C1 C2 C24 121.17(15) . . ?
C2 C3 C4 122.30(15) . . ?
C2 C3 H3 118.8 . . ?
C4 C3 H3 118.8 . . ?
C5 C4 C3 117.07(15) . . ?
C5 C4 C14 123.12(15) . . ?
C3 C4 C14 119.79(15) . . ?
C4 C5 C6 122.70(15) . . ?
C4 C5 H5 118.7 . . ?
C6 C5 H5 118.7 . . ?
C1 C6 C5 117.76(14) . . ?
C1 C6 C7 122.08(14) . . ?
C5 C6 C7 120.16(14) . . ?
C8 C7 C6 109.92(13) . . ?
C8 C7 C19 108.85(14) . . ?
C6 C7 C19 109.66(14) . . ?
C8 C7 C18 109.44(14) . . ?
C6 C7 C18 108.97(14) . . ?
C19 C7 C18 109.99(17) . . ?
C13 C8 C9 117.81(14) . . ?
C13 C8 C7 122.48(14) . . ?
C9 C8 C7 119.70(14) . . ?
C10 C9 C8 123.04(15) . . ?
C10 C9 H9 118.5 . . ?
C8 C9 H9 118.5 . . ?
C9 C10 C11 116.95(15) . . ?
C9 C10 C20 122.34(15) . . ?
C11 C10 C20 120.67(15) . . ?
C12 C11 C10 122.59(15) . . ?
C12 C11 H11 118.7 . . ?
C10 C11 H11 118.7 . . ?
C11 C12 C13 118.12(15) . . ?
C11 C12 C43 119.94(15) . . ?
C13 C12 C43 121.94(15) . . ?
O1 C13 C8 123.15(14) . . ?
O1 C13 C12 115.36(14) . . ?
C8 C13 C12 121.48(15) . . ?
C17 C14 C4 112.09(14) . . ?
C17 C14 C16 108.78(17) . . ?
C4 C14 C16 108.54(15) . . ?
C17 C14 C15 107.64(16) . . ?
C4 C14 C15 110.39(15) . . ?
C16 C14 C15 109.35(15) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C7 C18 H18A 109.5 . . ?
C7 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C7 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C7 C19 H19A 109.5 . . ?
C7 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C7 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C23 C20 C22 109.25(16) . . ?
C23 C20 C10 110.60(15) . . ?
C22 C20 C10 108.74(15) . . ?
C23 C20 C21 107.73(16) . . ?
C22 C20 C21 108.40(18) . . ?
C10 C20 C21 112.07(15) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C34 C24 C25 124.55(14) . . ?
C34 C24 C2 116.42(13) . . ?
C25 C24 C2 118.49(14) . . ?
N1 C25 C24 125.55(14) . . ?
N1 C25 H25 117.2 . . ?
C24 C25 H25 117.2 . . ?
C27 C26 C31 120.76(15) . . ?
C27 C26 N1 116.75(14) . . ?
C31 C26 N1 122.41(14) . . ?
C28 C27 C26 120.57(16) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C27 C28 C29 119.24(17) . . ?
C27 C28 H28 120.4 . . ?
C29 C28 H28 120.4 . . ?
C28 C29 C30 121.23(16) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 H29 119.4 . . ?
C29 C30 C31 120.10(16) . . ?
C29 C30 C32 119.82(17) . . ?
C31 C30 C32 120.07(17) . . ?
C26 C31 C30 117.91(16) . . ?
C26 C31 C33 122.54(15) . . ?
C30 C31 C33 119.45(15) . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N2 C34 C24 126.38(12) . . ?
N2 C34 H34 116.8 . . ?
C24 C34 H34 116.8 . . ?
C40 C35 C36 120.79(8) . . ?
C40 C35 N2 123.61(12) . . ?
C36 C35 N2 115.37(7) . . ?
C36S C35 C40S 121.32(17) . . ?
C36 C35 C40S 120.08(7) . . ?
N2 C35 C40S 116.99(11) . . ?
C35 C36 C37 121.13(14) . . ?
C35 C36 H36 119.3 . . ?
C37 C36 H36 119.5 . . ?
C37S C36S H36S 118.7 . . ?
C36 C37 C38 115.2(2) . . ?
C36 C37 H37 122.4 . . ?
C38 C37 H37 122.4 . . ?
C36S C37S H37S 118.0 . . ?
H37 C37S H37S 54.7 . . ?
C39 C38 C37 120.88(13) . . ?
C39 C38 H38 119.5 . . ?
C37 C38 H38 119.6 . . ?
C40 C39 C38 118.2 . . ?
C40 C39 C41 126.6 . . ?
C38 C39 C41 115.1 . . ?
C40S C39S C41S 119.2(2) . . ?
C35 C40 C39 123.21(8) . . ?
C35 C40 C42 119.95(17) . . ?
C39 C40 C42 116.84(15) . . ?
C39S C40S C35 114.51(7) . . ?
C39S C40S C42S 122.16(18) . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39S C41S H41D 109.5 . . ?
C39S C41S H41E 109.5 . . ?
H41D C41S H41E 109.5 . . ?
C39S C41S H41F 109.5 . . ?
H41D C41S H41F 109.5 . . ?
H41E C41S H41F 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40S C42S H42D 109.5 . . ?
H42C C42S H42D 114.3 . . ?
C40S C42S H42E 109.4 . . ?
H42D C42S H42E 109.5 . . ?
C40S C42S H42F 109.5 . . ?
H42D C42S H42F 109.5 . . ?
H42E C42S H42F 109.5 . . ?
C53 C43 C44 122.59(14) . . ?
C53 C43 C12 117.88(14) . . ?
C44 C43 C12 117.99(15) . . ?
N3 C44 C43 125.12(15) . . ?
N3 C44 H44 117.4 . . ?
C43 C44 H44 117.4 . . ?
C50 C45 C46 121.31(15) . . ?
C50 C45 N3 118.73(15) . . ?
C46 C45 N3 119.83(14) . . ?
C45 C46 C47 118.46(15) . . ?
C45 C46 C51 120.98(15) . . ?
C47 C46 C51 120.53(15) . . ?
C48 C47 C46 119.62(15) . . ?
C48 C47 C52 120.00(16) . . ?
C46 C47 C52 120.35(15) . . ?
C49 C48 C47 121.38(16) . . ?
C49 C48 H48 119.3 . . ?
C47 C48 H48 119.3 . . ?
C48 C49 C50 119.53(16) . . ?
C48 C49 H49 120.2 . . ?
C50 C49 H49 120.2 . . ?
C49 C50 C45 119.69(16) . . ?
C49 C50 H50 120.2 . . ?
C45 C50 H50 120.2 . . ?
C46 C51 H51A 109.5 . . ?
C46 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C46 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C47 C52 H52A 109.5 . . ?
C47 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C47 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N4 C53 C43 127.28(11) . . ?
N4 C53 H53 116.4 . . ?
C43 C53 H53 116.4 . . ?
C59 C54 C55 123.33(9) . . ?
C59 C54 C55S 113.54(10) . . ?
C59 C54 N4 117.83(12) . . ?
C55 C54 N4 118.23(7) . . ?
C55S C54 N4 124.81(7) . . ?
C54 C55 C56 118.1 . . ?
C54 C55 C60 126.03(13) . . ?
C56 C55 C60 115.66(13) . . ?
C54 C55S C56S 120.0 . . ?
C54 C55S C60S 118.9(2) . . ?
C56S C55S C60S 121.1(2) . . ?
C55 C56 C57 117.4 . . ?
C55 C56 C61 121.67(15) . . ?
C57 C56 C61 120.87(15) . . ?
C57 C56S C55S 121.7 . . ?
C57 C56S C61S 117.3(2) . . ?
C55S C56S C61S 120.4(2) . . ?
C56S C57 C58 116.06(10) . . ?
C58 C57 C56 118.54(10) . . ?
C58 C57 H57 120.7 . . ?
C56 C57 H57 120.7 . . ?
C57 C58 C59 120.5(2) . . ?
C57 C58 H58 119.8 . . ?
C59 C58 H58 119.8 . . ?
C54 C59 C58 120.27(19) . . ?
C54 C59 H59 119.9 . . ?
C58 C59 H59 119.9 . . ?
C55 C60 H60A 109.5 . . ?
C55 C60 H60B 109.4 . . ?
H60A C60 H60B 109.5 . . ?
C55 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C55S C60S H60D 109.4 . . ?
C55S C60S H60E 109.5 . . ?
H60D C60S H60E 109.5 . . ?
C55S C60S H60F 109.5 . . ?
H60D C60S H60F 109.5 . . ?
H60E C60S H60F 109.5 . . ?
C56 C61 H61A 109.4 . . ?
C56 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C56 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C56S C61S H61D 109.5 . . ?
H61C C61S H61D 100.0 . . ?
C56S C61S H61E 109.4 . . ?
H61D C61S H61E 109.5 . . ?
C56S C61S H61F 109.5 . . ?
H61C C61S H61F 108.3 . . ?
H61D C61S H61F 109.5 . . ?
H61E C61S H61F 109.5 . . ?
C67 C62 C63 117.2(2) . . ?
C67 C62 C68 121.3(2) . . ?
C63 C62 C68 121.5(2) . . ?
C64 C63 C62 121.5(2) . . ?
C64 C63 H63 119.3 . . ?
C62 C63 H63 119.3 . . ?
C63 C64 C65 120.4(2) . . ?
C63 C64 H64 119.8 . . ?
C65 C64 H64 119.8 . . ?
C66 C65 C64 118.8(3) . . ?
C66 C65 H65 120.6 . . ?
C64 C65 H65 120.6 . . ?
C65 C66 C67 120.8(2) . . ?
C65 C66 H66 119.6 . . ?
C67 C66 H66 119.6 . . ?
C66 C67 C62 121.3(2) . . ?
C66 C67 H67 119.3 . . ?
C62 C67 H67 119.3 . . ?
C62 C68 H68A 109.5 . . ?
C62 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C62 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C70 C69 C74 120.0 . . ?
C70 C69 C75 119.8(2) . . ?
C74 C69 C75 120.2(2) . . ?
C71 C70 C69 120.0 . . ?
C71 C70 H70 120.0 . . ?
C69 C70 H70 120.0 . . ?
C70 C71 C72 120.0 . . ?
C70 C71 H71 120.0 . . ?
C72 C71 H71 120.0 . . ?
C71 C72 C73 120.0 . . ?
C71 C72 H72 120.0 . . ?
C73 C72 H72 120.0 . . ?
C74 C73 C72 120.0 . . ?
C74 C73 H73 120.0 . . ?
C72 C73 H73 120.0 . . ?
C73 C74 C69 120.0 . . ?
C73 C74 H74 120.0 . . ?
C69 C74 H74 120.0 . . ?
C69 C75 H75A 109.5 . . ?
C69 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C69 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
O2 Fe1 N2 110.31(6) . . ?
O2 Fe1 N1 112.79(6) . . ?
N2 Fe1 N1 92.59(6) . . ?
O2 Fe1 Cl1 116.44(4) . . ?
N2 Fe1 Cl1 109.56(4) . . ?
N1 Fe1 Cl1 112.57(4) . . ?
O2 Fe2 N3 110.57(6) . . ?
O2 Fe2 N4 111.81(6) . . ?
N3 Fe2 N4 90.73(6) . . ?
O2 Fe2 Cl2 116.90(4) . . ?
N3 Fe2 Cl2 113.79(4) . . ?
N4 Fe2 Cl2 110.10(4) . . ?
C25 N1 C26 118.83(13) . . ?
C25 N1 Fe1 121.03(11) . . ?
C26 N1 Fe1 119.78(10) . . ?
C34 N2 C35 118.01(13) . . ?
C34 N2 Fe1 120.94(10) . . ?
C35 N2 Fe1 119.66(9) . . ?
C44 N3 C45 119.03(14) . . ?
C44 N3 Fe2 122.87(11) . . ?
C45 N3 Fe2 118.08(10) . . ?
C53 N4 C54 119.05(12) . . ?
C53 N4 Fe2 120.45(9) . . ?
C54 N4 Fe2 120.45(9) . . ?
C13 O1 C1 118.24(12) . . ?
Fe1 O2 Fe2 168.04(8) . . ?
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
C1 C6 1.382(2) . ?
C1 O1 1.3818(19) . ?
C1 C2 1.399(2) . ?
C2 C3 1.383(2) . ?
C2 C24 1.495(2) . ?
C3 C4 1.400(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.388(2) . ?
C4 C14 1.529(2) . ?
C5 C6 1.405(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.526(2) . ?
C7 C8 1.521(2) . ?
C7 C19 1.535(2) . ?
C7 C18 1.541(3) . ?
C8 C13 1.389(2) . ?
C8 C9 1.397(2) . ?
C9 C10 1.387(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.398(2) . ?
C10 C20 1.530(2) . ?
C11 C12 1.387(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.404(2) . ?
C12 C43 1.498(2) . ?
C13 O1 1.3750(19) . ?
C14 C17 1.527(3) . ?
C14 C16 1.538(3) . ?
C14 C15 1.538(2) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C23 1.526(2) . ?
C20 C22 1.530(3) . ?
C20 C21 1.532(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C34 1.3948(19) . ?
C24 C25 1.399(2) . ?
C25 N1 1.328(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.393(2) . ?
C26 C31 1.405(2) . ?
C26 N1 1.428(2) . ?
C27 C28 1.380(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.385(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.389(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.409(2) . ?
C30 C32 1.508(3) . ?
C31 C33 1.505(2) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 N2 1.3179(18) . ?
C34 H34 0.9500 . ?
C35 C36S 1.300(3) . ?
C35 C40 1.3116(18) . ?
C35 C36 1.3900 . ?
C35 N2 1.4344(17) . ?
C35 C40S 1.4955(19) . ?
C36 C37 1.411(3) . ?
C36 H36 0.9500 . ?
C36S C37S 1.364(3) . ?
C36S H36S 0.9500 . ?
C37 C38 1.455(3) . ?
C37 H37 0.9500 . ?
C37S H37S 0.9500 . ?
C38 C39 1.3900 . ?
C38 H38 0.9500 . ?
C39 C40 1.3737 . ?
C39 C41 1.4612 . ?
C39S C40S 1.4149 . ?
C39S C41S 1.530(5) . ?
C40 C42 1.512(4) . ?
C40S C42S 1.517(5) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C41S H41D 0.9800 . ?
C41S H41E 0.9800 . ?
C41S H41F 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C42S H42D 0.9800 . ?
C42S H42E 0.9800 . ?
C42S H42F 0.9800 . ?
C43 C53 1.3927(19) . ?
C43 C44 1.404(2) . ?
C44 N3 1.316(2) . ?
C44 H44 0.9500 . ?
C45 C50 1.387(2) . ?
C45 C46 1.398(2) . ?
C45 N3 1.435(2) . ?
C46 C47 1.401(2) . ?
C46 C51 1.508(2) . ?
C47 C48 1.387(2) . ?
C47 C52 1.503(2) . ?
C48 C49 1.382(3) . ?
C48 H48 0.9500 . ?
C49 C50 1.385(3) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 N4 1.3226(17) . ?
C53 H53 0.9500 . ?
C54 C59 1.372(2) . ?
C54 C55 1.3900 . ?
C54 C55S 1.3999 . ?
C54 N4 1.4308(16) . ?
C55 C56 1.4137 . ?
C55 C60 1.555(4) . ?
C55S C56S 1.4021 . ?
C55S C60S 1.488(5) . ?
C56 C57 1.5223 . ?
C56 C61 1.531(4) . ?
C56S C61S 1.502(5) . ?
C57 C58 1.370(3) . ?
C57 H57 0.9500 . ?
C58 C59 1.389(3) . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C60S H60D 0.9800 . ?
C60S H60E 0.9800 . ?
C60S H60F 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C61S H61D 0.9800 . ?
C61S H61E 0.9800 . ?
C61S H61F 0.9800 . ?
C62 C67 1.392(3) . ?
C62 C63 1.393(3) . ?
C62 C68 1.499(4) . ?
C63 C64 1.382(4) . ?
C63 H63 0.9500 . ?
C64 C65 1.383(3) . ?
C64 H64 0.9500 . ?
C65 C66 1.378(4) . ?
C65 H65 0.9500 . ?
C66 C67 1.380(4) . ?
C66 H66 0.9500 . ?
C67 H67 0.9500 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C70 1.3900 . ?
C69 C74 1.3900 . ?
C69 C75 1.523(5) . ?
C70 C71 1.3900 . ?
C70 H70 0.9500 . ?
C71 C72 1.3900 . ?
C71 H71 0.9500 . ?
C72 C73 1.3900 . ?
C72 H72 0.9500 . ?
C73 C74 1.3900 . ?
C73 H73 0.9500 . ?
C74 H74 0.9500 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
Cl1 Fe1 2.1957(4) . ?
Cl2 Fe2 2.2034(4) . ?
Fe1 O2 1.7690(12) . ?
Fe1 N2 1.9739(14) . ?
Fe1 N1 1.9805(13) . ?
Fe2 O2 1.7692(12) . ?
Fe2 N3 1.9804(14) . ?
Fe2 N4 1.9871(14) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -0.3(2) . . . . ?
O1 C1 C2 C3 178.81(14) . . . . ?
C6 C1 C2 C24 178.16(14) . . . . ?
O1 C1 C2 C24 -2.7(2) . . . . ?
C1 C2 C3 C4 0.7(2) . . . . ?
C24 C2 C3 C4 -177.74(15) . . . . ?
C2 C3 C4 C5 -0.6(2) . . . . ?
C2 C3 C4 C14 -178.92(16) . . . . ?
C3 C4 C5 C6 0.0(2) . . . . ?
C14 C4 C5 C6 178.29(16) . . . . ?
O1 C1 C6 C5 -179.26(14) . . . . ?
C2 C1 C6 C5 -0.2(2) . . . . ?
O1 C1 C6 C7 1.5(2) . . . . ?
C2 C1 C6 C7 -179.50(14) . . . . ?
C4 C5 C6 C1 0.4(2) . . . . ?
C4 C5 C6 C7 179.66(15) . . . . ?
C1 C6 C7 C8 -5.5(2) . . . . ?
C5 C6 C7 C8 175.27(14) . . . . ?
C1 C6 C7 C19 -125.11(18) . . . . ?
C5 C6 C7 C19 55.6(2) . . . . ?
C1 C6 C7 C18 114.45(17) . . . . ?
C5 C6 C7 C18 -64.8(2) . . . . ?
C6 C7 C8 C13 3.8(2) . . . . ?
C19 C7 C8 C13 123.91(17) . . . . ?
C18 C7 C8 C13 -115.85(17) . . . . ?
C6 C7 C8 C9 -176.22(14) . . . . ?
C19 C7 C8 C9 -56.1(2) . . . . ?
C18 C7 C8 C9 64.14(19) . . . . ?
C13 C8 C9 C10 -0.5(2) . . . . ?
C7 C8 C9 C10 179.53(15) . . . . ?
C8 C9 C10 C11 -0.4(2) . . . . ?
C8 C9 C10 C20 -178.11(15) . . . . ?
C9 C10 C11 C12 0.9(3) . . . . ?
C20 C10 C11 C12 178.68(16) . . . . ?
C10 C11 C12 C13 -0.6(3) . . . . ?
C10 C11 C12 C43 178.66(16) . . . . ?
C9 C8 C13 O1 -177.87(14) . . . . ?
C7 C8 C13 O1 2.1(2) . . . . ?
C9 C8 C13 C12 0.9(2) . . . . ?
C7 C8 C13 C12 -179.15(15) . . . . ?
C11 C12 C13 O1 178.45(15) . . . . ?
C43 C12 C13 O1 -0.7(2) . . . . ?
C11 C12 C13 C8 -0.4(2) . . . . ?
C43 C12 C13 C8 -179.56(15) . . . . ?
C5 C4 C14 C17 13.3(2) . . . . ?
C3 C4 C14 C17 -168.49(16) . . . . ?
C5 C4 C14 C16 -106.9(2) . . . . ?
C3 C4 C14 C16 71.3(2) . . . . ?
C5 C4 C14 C15 133.28(18) . . . . ?
C3 C4 C14 C15 -48.5(2) . . . . ?
C9 C10 C20 C23 -135.26(18) . . . . ?
C11 C10 C20 C23 47.1(2) . . . . ?
C9 C10 C20 C22 104.8(2) . . . . ?
C11 C10 C20 C22 -72.9(2) . . . . ?
C9 C10 C20 C21 -15.0(2) . . . . ?
C11 C10 C20 C21 167.30(18) . . . . ?
C3 C2 C24 C34 93.60(18) . . . . ?
C1 C2 C24 C34 -84.84(19) . . . . ?
C3 C2 C24 C25 -78.3(2) . . . . ?
C1 C2 C24 C25 103.24(18) . . . . ?
C34 C24 C25 N1 6.5(3) . . . . ?
C2 C24 C25 N1 177.73(15) . . . . ?
C31 C26 C27 C28 -3.9(2) . . . . ?
N1 C26 C27 C28 179.14(15) . . . . ?
C26 C27 C28 C29 0.3(3) . . . . ?
C27 C28 C29 C30 2.2(3) . . . . ?
C28 C29 C30 C31 -1.3(3) . . . . ?
C28 C29 C30 C32 178.09(17) . . . . ?
C27 C26 C31 C30 4.7(2) . . . . ?
N1 C26 C31 C30 -178.44(14) . . . . ?
C27 C26 C31 C33 -171.72(15) . . . . ?
N1 C26 C31 C33 5.1(2) . . . . ?
C29 C30 C31 C26 -2.2(2) . . . . ?
C32 C30 C31 C26 178.45(16) . . . . ?
C29 C30 C31 C33 174.37(16) . . . . ?
C32 C30 C31 C33 -5.0(2) . . . . ?
C25 C24 C34 N2 -6.4(2) . . . . ?
C2 C24 C34 N2 -177.77(14) . . . . ?
C36S C35 C36 C37 68.5(2) . . . . ?
C40 C35 C36 C37 2.37(18) . . . . ?
N2 C35 C36 C37 177.0(2) . . . . ?
C40S C35 C36 C37 -34.25(18) . . . . ?
C40 C35 C36S C37S 40.8(3) . . . . ?
C36 C35 C36S C37S -85.6(3) . . . . ?
N2 C35 C36S C37S -176.3(2) . . . . ?
C40S C35 C36S C37S 13.3(4) . . . . ?
C35 C36 C37 C38 2.6(3) . . . . ?
C35 C36S C37S C38 -5.7(4) . . . . ?
C36S C37S C38 C39 -34.98(18) . . . . ?
C36S C37S C38 C37 91.3(3) . . . . ?
C36S C37S C38 C39S -3.81(18) . . . . ?
C36 C37 C38 C37S -73.8(3) . . . . ?
C36 C37 C38 C39 -8.3(3) . . . . ?
C36 C37 C38 C39S 28.6(3) . . . . ?
C37S C38 C39 C40 38.7 . . . . ?
C37 C38 C39 C40 8.94(17) . . . . ?
C39S C38 C39 C40 -83.9 . . . . ?
C37S C38 C39 C41 -146.0 . . . . ?
C37 C38 C39 C41 -175.70(17) . . . . ?
C39S C38 C39 C41 91.5 . . . . ?
C37S C38 C39S C40S 5.4 . . . . ?
C39 C38 C39S C40S 74.8 . . . . ?
C37 C38 C39S C40S -30.80(16) . . . . ?
C37S C38 C39S C41S -177.2(3) . . . . ?
C39 C38 C39S C41S -107.8(3) . . . . ?
C37 C38 C39S C41S 146.6(3) . . . . ?
C36S C35 C40 C39 -34.54(19) . . . . ?
C36 C35 C40 C39 -1.97(11) . . . . ?
N2 C35 C40 C39 -176.12(9) . . . . ?
C40S C35 C40 C39 96.31(6) . . . . ?
C36S C35 C40 C42 145.9(2) . . . . ?
C36 C35 C40 C42 178.50(17) . . . . ?
N2 C35 C40 C42 4.4(3) . . . . ?
C40S C35 C40 C42 -83.22(19) . . . . ?
C38 C39 C40 C35 -3.72(10) . . . . ?
C41 C39 C40 C35 -178.47(10) . . . . ?
C38 C39 C40 C42 175.82(17) . . . . ?
C41 C39 C40 C42 1.07(17) . . . . ?
C41S C39S C40S C35 -176.1(3) . . . . ?
C38 C39S C40S C35 1.49(8) . . . . ?
C41S C39S C40S C42S 2.7(3) . . . . ?
C38 C39S C40S C42S -179.7(2) . . . . ?
C36S C35 C40S C39S -10.5(2) . . . . ?
C40 C35 C40S C39S -70.29(6) . . . . ?
C36 C35 C40S C39S 30.46(7) . . . . ?
N2 C35 C40S C39S 178.74(8) . . . . ?
C36S C35 C40S C42S 170.7(3) . . . . ?
C40 C35 C40S C42S 110.9(2) . . . . ?
C36 C35 C40S C42S -148.3(2) . . . . ?
N2 C35 C40S C42S 0.0(3) . . . . ?
C11 C12 C43 C53 -80.3(2) . . . . ?
C13 C12 C43 C53 98.86(19) . . . . ?
C11 C12 C43 C44 85.9(2) . . . . ?
C13 C12 C43 C44 -94.9(2) . . . . ?
C53 C43 C44 N3 -13.9(3) . . . . ?
C12 C43 C44 N3 -179.46(15) . . . . ?
C50 C45 C46 C47 -0.9(2) . . . . ?
N3 C45 C46 C47 -176.75(14) . . . . ?
C50 C45 C46 C51 177.22(18) . . . . ?
N3 C45 C46 C51 1.4(2) . . . . ?
C45 C46 C47 C48 0.6(2) . . . . ?
C51 C46 C47 C48 -177.60(17) . . . . ?
C45 C46 C47 C52 178.38(16) . . . . ?
C51 C46 C47 C52 0.2(3) . . . . ?
C46 C47 C48 C49 0.0(3) . . . . ?
C52 C47 C48 C49 -177.87(18) . . . . ?
C47 C48 C49 C50 -0.1(3) . . . . ?
C48 C49 C50 C45 -0.2(3) . . . . ?
C46 C45 C50 C49 0.8(3) . . . . ?
N3 C45 C50 C49 176.64(17) . . . . ?
C44 C43 C53 N4 11.6(2) . . . . ?
C12 C43 C53 N4 177.20(13) . . . . ?
C59 C54 C55 C56 -6.91(13) . . . . ?
C55S C54 C55 C56 70.6 . . . . ?
N4 C54 C55 C56 -177.72(7) . . . . ?
C59 C54 C55 C60 178.1(2) . . . . ?
C55S C54 C55 C60 -104.40(19) . . . . ?
N4 C54 C55 C60 7.32(19) . . . . ?
C59 C54 C55S C56S 18.36(12) . . . . ?
C55 C54 C55S C56S -98.8 . . . . ?
N4 C54 C55S C56S 175.73(8) . . . . ?
C59 C54 C55S C60S -161.5(3) . . . . ?
C55 C54 C55S C60S 81.3(2) . . . . ?
N4 C54 C55S C60S -4.2(2) . . . . ?
C54 C55 C56 C57 -5.0 . . . . ?
C60 C55 C56 C57 170.51(17) . . . . ?
C54 C55 C56 C61 177.37(18) . . . . ?
C60 C55 C56 C61 -7.2(2) . . . . ?
C54 C55S C56S C57 4.9 . . . . ?
C60S C55S C56S C57 -175.3(2) . . . . ?
C54 C55S C56S C61S 176.5(2) . . . . ?
C60S C55S C56S C61S -3.6(3) . . . . ?
C55S C56S C57 C58 -26.05(12) . . . . ?
C61S C56S C57 C58 162.0(3) . . . . ?
C55S C56S C57 C56 76.6 . . . . ?
C61S C56S C57 C56 -95.3(2) . . . . ?
C55 C56 C57 C56S -80.0 . . . . ?
C61 C56 C57 C56S 97.64(18) . . . . ?
C55 C56 C57 C58 13.90(12) . . . . ?
C61 C56 C57 C58 -168.4(2) . . . . ?
C56S C57 C58 C59 24.2(3) . . . . ?
C56 C57 C58 C59 -11.2(3) . . . . ?
C55 C54 C59 C58 10.2(3) . . . . ?
C55S C54 C59 C58 -19.8(3) . . . . ?
N4 C54 C59 C58 -178.90(19) . . . . ?
C57 C58 C59 C54 -0.5(3) . . . . ?
C67 C62 C63 C64 1.1(3) . . . . ?
C68 C62 C63 C64 -178.8(2) . . . . ?
C62 C63 C64 C65 0.2(3) . . . . ?
C63 C64 C65 C66 -1.1(3) . . . . ?
C64 C65 C66 C67 0.7(3) . . . . ?
C65 C66 C67 C62 0.6(3) . . . . ?
C63 C62 C67 C66 -1.5(3) . . . . ?
C68 C62 C67 C66 178.4(2) . . . . ?
C74 C69 C70 C71 0.0 . . . . ?
C75 C69 C70 C71 178.3(3) . . . . ?
C69 C70 C71 C72 0.0 . . . . ?
C70 C71 C72 C73 0.0 . . . . ?
C71 C72 C73 C74 0.0 . . . . ?
C72 C73 C74 C69 0.0 . . . . ?
C70 C69 C74 C73 0.0 . . . . ?
C75 C69 C74 C73 -178.3(3) . . . . ?
C24 C25 N1 C26 -170.24(15) . . . . ?
C24 C25 N1 Fe1 16.6(2) . . . . ?
C27 C26 N1 C25 -134.33(15) . . . . ?
C31 C26 N1 C25 48.7(2) . . . . ?
C27 C26 N1 Fe1 38.91(18) . . . . ?
C31 C26 N1 Fe1 -138.02(13) . . . . ?
O2 Fe1 N1 C25 84.35(13) . . . . ?
N2 Fe1 N1 C25 -28.98(13) . . . . ?
Cl1 Fe1 N1 C25 -141.42(11) . . . . ?
O2 Fe1 N1 C26 -88.74(12) . . . . ?
N2 Fe1 N1 C26 157.93(11) . . . . ?
Cl1 Fe1 N1 C26 45.49(12) . . . . ?
C24 C34 N2 C35 176.58(10) . . . . ?
C24 C34 N2 Fe1 -16.9(2) . . . . ?
C36S C35 N2 C34 118.4(2) . . . . ?
C40 C35 N2 C34 -106.65(16) . . . . ?
C36 C35 N2 C34 78.91(14) . . . . ?
C40S C35 N2 C34 -70.86(18) . . . . ?
C36S C35 N2 Fe1 -48.3(2) . . . . ?
C40 C35 N2 Fe1 86.69(16) . . . . ?
C36 C35 N2 Fe1 -87.75(9) . . . . ?
C40S C35 N2 Fe1 122.49(11) . . . . ?
O2 Fe1 N2 C34 -86.39(12) . . . . ?
N1 Fe1 N2 C34 29.09(12) . . . . ?
Cl1 Fe1 N2 C34 144.16(10) . . . . ?
O2 Fe1 N2 C35 79.86(12) . . . . ?
N1 Fe1 N2 C35 -164.66(11) . . . . ?
Cl1 Fe1 N2 C35 -49.59(11) . . . . ?
C43 C44 N3 C45 164.82(15) . . . . ?
C43 C44 N3 Fe2 -13.3(2) . . . . ?
C50 C45 N3 C44 106.57(19) . . . . ?
C46 C45 N3 C44 -77.5(2) . . . . ?
C50 C45 N3 Fe2 -75.26(18) . . . . ?
C46 C45 N3 Fe2 100.67(15) . . . . ?
O2 Fe2 N3 C44 -83.52(14) . . . . ?
N4 Fe2 N3 C44 30.17(13) . . . . ?
Cl2 Fe2 N3 C44 142.57(12) . . . . ?
O2 Fe2 N3 C45 98.38(12) . . . . ?
N4 Fe2 N3 C45 -147.93(12) . . . . ?
Cl2 Fe2 N3 C45 -35.52(12) . . . . ?
C43 C53 N4 C54 -165.53(10) . . . . ?
C43 C53 N4 Fe2 17.01(18) . . . . ?
C59 C54 N4 C53 -130.73(15) . . . . ?
C55 C54 N4 C53 40.60(14) . . . . ?
C55S C54 N4 C53 72.78(14) . . . . ?
C59 C54 N4 Fe2 46.73(17) . . . . ?
C55 C54 N4 Fe2 -141.94(6) . . . . ?
C55S C54 N4 Fe2 -109.76(8) . . . . ?
O2 Fe2 N4 C53 81.22(11) . . . . ?
N3 Fe2 N4 C53 -31.34(11) . . . . ?
Cl2 Fe2 N4 C53 -147.07(9) . . . . ?
O2 Fe2 N4 C54 -96.20(10) . . . . ?
N3 Fe2 N4 C54 151.24(10) . . . . ?
Cl2 Fe2 N4 C54 35.51(11) . . . . ?
C8 C13 O1 C1 -6.7(2) . . . . ?
C12 C13 O1 C1 174.48(14) . . . . ?
C6 C1 O1 C13 4.9(2) . . . . ?
C2 C1 O1 C13 -174.17(13) . . . . ?
N2 Fe1 O2 Fe2 57.1(4) . . . . ?
N1 Fe1 O2 Fe2 -44.9(4) . . . . ?
Cl1 Fe1 O2 Fe2 -177.3(4) . . . . ?
N3 Fe2 O2 Fe1 39.5(4) . . . . ?
N4 Fe2 O2 Fe1 -60.0(4) . . . . ?
Cl2 Fe2 O2 Fe1 171.8(4) . . . . ?
