#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:06:12 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179093 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/55/4305522.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_4305522
loop_
_publ_author_name
'Nouri Bouslimani'
'Nicolas Clément'
'Guillaume Rogez'
'Philippe Turek'
'Maxime Bernard'
'Samuel Dagorne'
'David Martel'
'Hoan Nguyen Cong'
'Richard Welter'
_publ_contact_author_address
;
Institut Le Bel, rue Blaise Pascal, 67000 STRASBOURG, FRANCE
;
_publ_contact_author_email       welter@chimie.u-strasbg.fr
_publ_contact_author_fax         0390241232
_publ_contact_author_name
;
Richard Welter
;
_publ_contact_author_phone       0390241593
_publ_section_title
;
Synthesis and Magnetic Properties of New Mono- and Binuclear Iron Complexes
with Salicyloylhydrazono Dithiolane Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7623
_journal_page_last               7630
_journal_paper_doi               10.1021/ic800522h
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C42 H42 Fe2 N8 O10 S8, 2(C H4 O)'
_chemical_formula_sum            'C44 H50 Fe2 N8 O12 S8'
_chemical_formula_weight         1251.10
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.4020(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.6820(3)
_cell_length_b                   15.8310(3)
_cell_length_c                   21.2180(5)
_cell_measurement_reflns_used    16468
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     5402.28(19)
_computing_cell_refinement       'Denzo (Nonius B.V., 1998)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo (Nonius B.V., 1998)'
_computing_molecular_graphics    'PLATON 98 (Spek, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'π 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  0.0541
_diffrn_reflns_av_sigmaI/netI    0.0869
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            28159
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         1.39
_exptl_absorpt_coefficient_mu    0.912
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2584
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.053
_refine_diff_density_min         -0.562
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         12244
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1076
_refine_ls_R_factor_gt           0.0533
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0800P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1349
_refine_ls_wR_factor_ref         0.1576
_reflns_number_gt                7342
_reflns_number_total             12244
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800522h-file001_1.cif
_cod_data_source_block           bifer_C3_MeOH_2
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4305522
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.53891(3) 0.00365(3) 0.22837(2) 0.03050(14) Uani 1 1 d . . .
Fe2 Fe 0.63491(3) 0.10166(3) 0.35088(2) 0.02857(14) Uani 1 1 d . . .
S1 S 0.57535(7) -0.27839(7) 0.31747(6) 0.0557(3) Uani 1 1 d . . .
S2 S 0.70344(6) -0.14915(6) 0.31702(5) 0.0410(2) Uani 1 1 d . . .
S3 S 0.44774(7) 0.23274(7) 0.07696(5) 0.0468(3) Uani 1 1 d . . .
S4 S 0.39743(7) 0.19257(7) 0.19720(5) 0.0497(3) Uani 1 1 d . . .
S5 S 0.82275(6) 0.22740(6) 0.35064(5) 0.0395(2) Uani 1 1 d . . .
S6 S 0.92906(6) 0.11388(6) 0.44903(5) 0.0370(2) Uani 1 1 d . . .
S7 S 0.57909(6) 0.29984(6) 0.50642(5) 0.0414(2) Uani 1 1 d . . .
S8 S 0.61704(8) 0.11825(7) 0.52601(5) 0.0571(3) Uani 1 1 d . . .
O1 O 0.52161(14) 0.06577(14) 0.30478(11) 0.0307(5) Uani 1 1 d . . .
O2 O 0.65298(13) 0.03553(14) 0.27687(11) 0.0302(5) Uani 1 1 d . . .
O3 O 0.3510(2) -0.2763(2) 0.24535(16) 0.0697(9) Uani 1 1 d . . .
H3O H 0.3986 -0.2545 0.2570 0.105 Uiso 1 1 calc . . .
O4 O 0.42164(15) -0.03143(16) 0.20324(12) 0.0394(6) Uani 1 1 d . . .
O5 O 0.56725(17) 0.10838(18) -0.01109(13) 0.0519(8) Uani 1 1 d . . .
H5O H 0.5452 0.1172 0.0196 0.078 Uiso 1 1 calc . . .
O6 O 0.58255(15) -0.03749(14) 0.15651(11) 0.0335(6) Uani 1 1 d . . .
O7 O 0.86317(17) -0.11662(19) 0.48404(18) 0.0723(11) Uani 1 1 d . . .
H7O H 0.8593 -0.0655 0.4730 0.108 Uiso 1 1 calc . . .
O8 O 0.63970(14) 0.01256(14) 0.41616(12) 0.0320(6) Uani 1 1 d . . .
O9 O 0.5425(2) 0.43107(16) 0.36125(15) 0.0605(8) Uani 1 1 d . . .
H9O H 0.5520 0.3848 0.3812 0.091 Uiso 1 1 calc . . .
O10 O 0.63451(14) 0.20613(14) 0.30099(11) 0.0319(5) Uani 1 1 d . . .
O11 O 0.4712(2) 0.4203(2) 0.57307(17) 0.0780(10) Uani 1 1 d . . .
H11O H 0.4685 0.4586 0.5998 0.117 Uiso 1 1 calc . . .
O12 O 0.3067(6) -0.4686(6) 0.1639(6) 0.354(8) Uani 1 1 d . . .
H12O H 0.2981 -0.4255 0.1401 0.532 Uiso 1 1 calc . . .
N1 N 0.46128(19) -0.1593(2) 0.25401(15) 0.0414(8) Uani 1 1 d . . .
N2 N 0.54174(19) -0.12457(18) 0.26539(15) 0.0360(7) Uani 1 1 d . . .
N3 N 0.54791(17) 0.09103(18) 0.10616(14) 0.0329(7) Uani 1 1 d . . .
N4 N 0.50743(17) 0.10355(18) 0.15574(14) 0.0328(7) Uani 1 1 d . . .
N5 N 0.78214(17) 0.02334(17) 0.44211(14) 0.0316(7) Uani 1 1 d . . .
N6 N 0.76467(17) 0.09454(17) 0.40179(13) 0.0300(7) Uani 1 1 d . . .
N7 N 0.58703(17) 0.27565(17) 0.37952(14) 0.0301(7) Uani 1 1 d . . .
N8 N 0.60398(17) 0.19846(17) 0.41298(14) 0.0308(7) Uani 1 1 d . . .
C1 C 0.2950(3) -0.2167(3) 0.2195(2) 0.0534(12) Uani 1 1 d . . .
C2 C 0.2121(3) -0.2390(4) 0.2033(2) 0.0683(14) Uani 1 1 d . . .
H2 H 0.1969 -0.2956 0.2097 0.082 Uiso 1 1 calc . . .
C3 C 0.1513(3) -0.1805(4) 0.1781(2) 0.0740(16) Uani 1 1 d . . .
H3 H 0.0947 -0.1977 0.1674 0.089 Uiso 1 1 calc . . .
C4 C 0.1699(3) -0.0965(4) 0.1678(2) 0.0670(14) Uani 1 1 d . . .
H4 H 0.1271 -0.0563 0.1518 0.080 Uiso 1 1 calc . . .
C5 C 0.2548(3) -0.0733(3) 0.1821(2) 0.0532(11) Uani 1 1 d . . .
H5 H 0.2698 -0.0173 0.1739 0.064 Uiso 1 1 calc . . .
C6 C 0.3167(2) -0.1330(3) 0.20825(19) 0.0459(10) Uani 1 1 d . . .
C7 C 0.4054(2) -0.1046(3) 0.22229(18) 0.0382(9) Uani 1 1 d . . .
C8 C 0.5987(2) -0.1767(2) 0.29580(18) 0.0371(9) Uani 1 1 d . . .
C9 C 0.7413(3) -0.2549(2) 0.3398(2) 0.0504(11) Uani 1 1 d . . .
H9A H 0.7484 -0.2855 0.3009 0.060 Uiso 1 1 calc . . .
H9B H 0.7959 -0.2524 0.3726 0.060 Uiso 1 1 calc . . .
C10 C 0.6789(3) -0.3012(3) 0.3682(2) 0.0553(12) Uani 1 1 d . . .
H10A H 0.6844 -0.2821 0.4136 0.066 Uiso 1 1 calc . . .
H10B H 0.6895 -0.3627 0.3689 0.066 Uiso 1 1 calc . . .
C11 C 0.6192(2) 0.0408(2) 0.00384(19) 0.0390(9) Uani 1 1 d . . .
C12 C 0.6599(2) 0.0153(3) -0.0420(2) 0.0493(11) Uani 1 1 d . . .
H12 H 0.6505 0.0445 -0.0824 0.059 Uiso 1 1 calc . . .
C13 C 0.7141(3) -0.0523(3) -0.0289(2) 0.0503(11) Uani 1 1 d . . .
H13 H 0.7405 -0.0705 -0.0611 0.060 Uiso 1 1 calc . . .
C14 C 0.7301(3) -0.0932(3) 0.0300(2) 0.0513(11) Uani 1 1 d . . .
H14 H 0.7704 -0.1371 0.0399 0.062 Uiso 1 1 calc . . .
C15 C 0.6871(2) -0.0701(2) 0.07525(19) 0.0425(10) Uani 1 1 d . . .
H15 H 0.6961 -0.1006 0.1151 0.051 Uiso 1 1 calc . . .
C16 C 0.6309(2) -0.0029(2) 0.06298(17) 0.0322(8) Uani 1 1 d . . .
C17 C 0.5848(2) 0.0177(2) 0.11127(17) 0.0314(8) Uani 1 1 d . . .
C18 C 0.4582(2) 0.1674(2) 0.14476(18) 0.0335(8) Uani 1 1 d . . .
C19 C 0.3609(3) 0.2913(3) 0.0894(2) 0.0619(13) Uani 1 1 d . . .
H19A H 0.3603 0.3489 0.0711 0.074 Uiso 1 1 calc . . .
H19B H 0.3082 0.2629 0.0669 0.074 Uiso 1 1 calc . . .
C20 C 0.3686(3) 0.2963(3) 0.1616(2) 0.0568(12) Uani 1 1 d . . .
H20A H 0.3150 0.3142 0.1691 0.068 Uiso 1 1 calc . . .
H20B H 0.4116 0.3383 0.1822 0.068 Uiso 1 1 calc . . .
C21 C 0.5556(3) 0.4228(2) 0.3008(2) 0.0458(10) Uani 1 1 d . . .
C22 C 0.5360(3) 0.4917(3) 0.2592(3) 0.0646(13) Uani 1 1 d . . .
H22 H 0.5158 0.5423 0.2735 0.078 Uiso 1 1 calc . . .
C23 C 0.5460(3) 0.4863(3) 0.1971(3) 0.0655(14) Uani 1 1 d . . .
H23 H 0.5325 0.5335 0.1686 0.079 Uiso 1 1 calc . . .
C24 C 0.5755(3) 0.4129(3) 0.1755(2) 0.0549(12) Uani 1 1 d . . .
H24 H 0.5826 0.4099 0.1326 0.066 Uiso 1 1 calc . . .
C25 C 0.5946(2) 0.3442(2) 0.2171(2) 0.0427(10) Uani 1 1 d . . .
H25 H 0.6144 0.2937 0.2023 0.051 Uiso 1 1 calc . . .
C26 C 0.5852(2) 0.3477(2) 0.28064(18) 0.0337(8) Uani 1 1 d . . .
C27 C 0.6040(2) 0.2723(2) 0.32228(17) 0.0292(8) Uani 1 1 d . . .
C28 C 0.6008(2) 0.2042(2) 0.47374(18) 0.0339(8) Uani 1 1 d . . .
C29 C 0.5895(5) 0.2602(4) 0.5868(3) 0.111(3) Uani 1 1 d . . .
H29A H 0.6370 0.2892 0.6171 0.133 Uiso 1 1 calc . . .
H29B H 0.5388 0.2754 0.6002 0.133 Uiso 1 1 calc . . .
C30 C 0.6015(4) 0.1742(3) 0.5943(2) 0.0897(19) Uani 1 1 d . . .
H30A H 0.5525 0.1496 0.6056 0.108 Uiso 1 1 calc . . .
H30B H 0.6503 0.1643 0.6319 0.108 Uiso 1 1 calc . . .
C31 C 0.7923(2) -0.1412(3) 0.4997(2) 0.0480(11) Uani 1 1 d . . .
C32 C 0.7936(2) -0.2199(3) 0.5301(2) 0.0538(12) Uani 1 1 d . . .
H32 H 0.8423 -0.2538 0.5389 0.065 Uiso 1 1 calc . . .
C33 C 0.7240(3) -0.2479(2) 0.5471(2) 0.0468(10) Uani 1 1 d . . .
H33 H 0.7256 -0.3003 0.5692 0.056 Uiso 1 1 calc . . .
C34 C 0.6520(2) -0.2004(3) 0.5321(2) 0.0442(10) Uani 1 1 d . . .
H34 H 0.6043 -0.2199 0.5442 0.053 Uiso 1 1 calc . . .
C35 C 0.6493(2) -0.1245(2) 0.49945(19) 0.0368(9) Uani 1 1 d . . .
H35 H 0.5991 -0.0929 0.4881 0.044 Uiso 1 1 calc . . .
C36 C 0.7198(2) -0.0937(2) 0.48296(17) 0.0324(8) Uani 1 1 d . . .
C37 C 0.7137(2) -0.0144(2) 0.44540(17) 0.0295(8) Uani 1 1 d . . .
C38 C 0.8294(2) 0.1391(2) 0.40091(16) 0.0291(8) Uani 1 1 d . . .
C39 C 0.9813(3) 0.1965(3) 0.4165(2) 0.0562(12) Uani 1 1 d . . .
H39A H 1.0292 0.2174 0.4513 0.067 Uiso 1 1 calc . . .
H39B H 1.0030 0.1731 0.3809 0.067 Uiso 1 1 calc . . .
C40 C 0.9265(3) 0.2651(3) 0.3917(3) 0.0705(15) Uani 1 1 d . . .
H40A H 0.9488 0.2983 0.3606 0.085 Uiso 1 1 calc . . .
H40B H 0.9235 0.3028 0.4282 0.085 Uiso 1 1 calc . . .
C41 C 0.4570(2) 0.0547(3) 0.33657(19) 0.0449(10) Uani 1 1 d . . .
H41A H 0.4679 0.0037 0.3637 0.067 Uiso 1 1 calc . . .
H41B H 0.4035 0.0490 0.3037 0.067 Uiso 1 1 calc . . .
H41C H 0.4552 0.1039 0.3642 0.067 Uiso 1 1 calc . . .
C42 C 0.7235(2) 0.0406(2) 0.25091(19) 0.0394(9) Uani 1 1 d . . .
H42A H 0.7301 -0.0130 0.2297 0.059 Uiso 1 1 calc . . .
H42B H 0.7735 0.0517 0.2864 0.059 Uiso 1 1 calc . . .
H42C H 0.7154 0.0864 0.2188 0.059 Uiso 1 1 calc . . .
C43 C 0.4111(3) 0.4342(3) 0.5144(3) 0.0722(15) Uani 1 1 d . . .
H43A H 0.3565 0.4403 0.5230 0.108 Uiso 1 1 calc . . .
H43B H 0.4100 0.3862 0.4850 0.108 Uiso 1 1 calc . . .
H43C H 0.4245 0.4859 0.4939 0.108 Uiso 1 1 calc . . .
C44 C 0.2412(7) -0.5138(8) 0.1517(6) 0.207(6) Uani 1 1 d . . .
H44A H 0.2356 -0.5398 0.1922 0.310 Uiso 1 1 calc . . .
H44B H 0.2450 -0.5582 0.1204 0.310 Uiso 1 1 calc . . .
H44C H 0.1926 -0.4783 0.1330 0.310 Uiso 1 1 calc . . .
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'
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'
S S 0.1246 0.1234 '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
O4 Fe1 O6 104.05(10) . . ?
O4 Fe1 O2 164.98(10) . . ?
O6 Fe1 O2 89.12(9) . . ?
O4 Fe1 O1 90.66(10) . . ?
O6 Fe1 O1 164.33(10) . . ?
O2 Fe1 O1 77.07(9) . . ?
O4 Fe1 N2 76.04(11) . . ?
O6 Fe1 N2 89.65(10) . . ?
O2 Fe1 N2 97.18(10) . . ?
O1 Fe1 N2 99.31(10) . . ?
O4 Fe1 N4 88.72(11) . . ?
O6 Fe1 N4 76.16(10) . . ?
O2 Fe1 N4 101.63(10) . . ?
O1 Fe1 N4 99.14(10) . . ?
N2 Fe1 N4 156.12(11) . . ?
O10 Fe2 O8 168.36(10) . . ?
O10 Fe2 O1 96.32(10) . . ?
O8 Fe2 O1 89.83(9) . . ?
O10 Fe2 O2 89.84(9) . . ?
O8 Fe2 O2 101.18(10) . . ?
O1 Fe2 O2 77.35(9) . . ?
O10 Fe2 N6 100.01(10) . . ?
O8 Fe2 N6 76.17(10) . . ?
O1 Fe2 N6 160.18(10) . . ?
O2 Fe2 N6 91.47(10) . . ?
O10 Fe2 N8 76.42(10) . . ?
O8 Fe2 N8 92.91(10) . . ?
O1 Fe2 N8 98.85(10) . . ?
O2 Fe2 N8 165.35(10) . . ?
N6 Fe2 N8 95.85(11) . . ?
C8 S1 C10 95.50(19) . . ?
C8 S2 C9 95.30(19) . . ?
C18 S3 C19 95.30(19) . . ?
C18 S4 C20 94.34(18) . . ?
C38 S5 C40 94.14(19) . . ?
C38 S6 C39 95.28(18) . . ?
C28 S7 C29 95.6(2) . . ?
C28 S8 C30 95.7(2) . . ?
C41 O1 Fe2 123.2(2) . . ?
C41 O1 Fe1 128.2(2) . . ?
Fe2 O1 Fe1 102.75(10) . . ?
C42 O2 Fe1 126.3(2) . . ?
C42 O2 Fe2 126.3(2) . . ?
Fe1 O2 Fe2 102.73(10) . . ?
C1 O3 H3O 109.5 . . ?
C7 O4 Fe1 116.7(2) . . ?
C11 O5 H5O 109.5 . . ?
C17 O6 Fe1 115.9(2) . . ?
C31 O7 H7O 109.5 . . ?
C37 O8 Fe2 115.4(2) . . ?
C21 O9 H9O 109.5 . . ?
C27 O10 Fe2 116.0(2) . . ?
C43 O11 H11O 109.5 . . ?
C44 O12 H12O 109.5 . . ?
C7 N1 N2 110.1(3) . . ?
C8 N2 N1 112.1(3) . . ?
C8 N2 Fe1 136.0(2) . . ?
N1 N2 Fe1 111.9(2) . . ?
C17 N3 N4 111.9(3) . . ?
C18 N4 N3 112.7(3) . . ?
C18 N4 Fe1 136.4(2) . . ?
N3 N4 Fe1 110.7(2) . . ?
C37 N5 N6 111.0(3) . . ?
C38 N6 N5 114.1(3) . . ?
C38 N6 Fe2 134.2(2) . . ?
N5 N6 Fe2 111.6(2) . . ?
C27 N7 N8 111.6(3) . . ?
C28 N8 N7 112.5(3) . . ?
C28 N8 Fe2 136.6(2) . . ?
N7 N8 Fe2 110.85(19) . . ?
O3 C1 C2 117.7(4) . . ?
O3 C1 C6 123.3(4) . . ?
C2 C1 C6 119.0(5) . . ?
C3 C2 C1 120.7(5) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C2 C3 C4 122.1(4) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 H3 118.9 . . ?
C3 C4 C5 117.8(5) . . ?
C3 C4 H4 121.1 . . ?
C5 C4 H4 121.1 . . ?
C6 C5 C4 119.9(4) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C1 120.4(4) . . ?
C5 C6 C7 117.4(4) . . ?
C1 C6 C7 122.2(4) . . ?
O4 C7 N1 125.1(3) . . ?
O4 C7 C6 119.3(4) . . ?
N1 C7 C6 115.6(4) . . ?
N2 C8 S2 121.5(3) . . ?
N2 C8 S1 122.3(3) . . ?
S2 C8 S1 116.2(2) . . ?
C10 C9 S2 108.9(3) . . ?
C10 C9 H9A 109.9 . . ?
S2 C9 H9A 109.9 . . ?
C10 C9 H9B 109.9 . . ?
S2 C9 H9B 109.9 . . ?
H9A C9 H9B 108.3 . . ?
C9 C10 S1 108.3(3) . . ?
C9 C10 H10A 110.0 . . ?
S1 C10 H10A 110.0 . . ?
C9 C10 H10B 110.0 . . ?
S1 C10 H10B 110.0 . . ?
H10A C10 H10B 108.4 . . ?
O5 C11 C12 117.8(3) . . ?
O5 C11 C16 121.8(3) . . ?
C12 C11 C16 120.5(4) . . ?
C13 C12 C11 120.1(4) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C14 C13 C12 120.5(4) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C15 119.6(4) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C14 C15 C16 121.0(4) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C15 C16 C11 118.1(3) . . ?
C15 C16 C17 119.2(3) . . ?
C11 C16 C17 122.7(3) . . ?
N3 C17 O6 123.4(3) . . ?
N3 C17 C16 117.5(3) . . ?
O6 C17 C16 119.1(3) . . ?
N4 C18 S4 121.1(3) . . ?
N4 C18 S3 122.4(3) . . ?
S4 C18 S3 116.4(2) . . ?
C20 C19 S3 108.8(3) . . ?
C20 C19 H19A 109.9 . . ?
S3 C19 H19A 109.9 . . ?
C20 C19 H19B 109.9 . . ?
S3 C19 H19B 109.9 . . ?
H19A C19 H19B 108.3 . . ?
C19 C20 S4 108.5(3) . . ?
C19 C20 H20A 110.0 . . ?
S4 C20 H20A 110.0 . . ?
C19 C20 H20B 110.0 . . ?
S4 C20 H20B 110.0 . . ?
H20A C20 H20B 108.4 . . ?
O9 C21 C22 117.0(4) . . ?
O9 C21 C26 121.9(3) . . ?
C22 C21 C26 121.1(4) . . ?
C23 C22 C21 119.6(4) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C22 C23 C24 120.9(4) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C25 C24 C23 119.2(4) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
C24 C25 C26 121.2(4) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
C21 C26 C25 117.9(3) . . ?
C21 C26 C27 122.9(3) . . ?
C25 C26 C27 119.2(3) . . ?
O10 C27 N7 123.5(3) . . ?
O10 C27 C26 119.2(3) . . ?
N7 C27 C26 117.3(3) . . ?
N8 C28 S8 122.5(3) . . ?
N8 C28 S7 121.3(3) . . ?
S8 C28 S7 116.2(2) . . ?
C30 C29 S7 115.6(4) . . ?
C30 C29 H29A 108.4 . . ?
S7 C29 H29A 108.4 . . ?
C30 C29 H29B 108.4 . . ?
S7 C29 H29B 108.4 . . ?
H29A C29 H29B 107.5 . . ?
C29 C30 S8 116.6(4) . . ?
C29 C30 H30A 108.2 . . ?
S8 C30 H30A 108.2 . . ?
C29 C30 H30B 108.2 . . ?
S8 C30 H30B 108.2 . . ?
H30A C30 H30B 107.3 . . ?
O7 C31 C36 122.4(3) . . ?
O7 C31 C32 117.2(4) . . ?
C36 C31 C32 120.3(4) . . ?
C33 C32 C31 119.8(4) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C32 C33 C34 120.4(4) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C35 C34 C33 120.0(3) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 C36 120.7(3) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C31 C36 C35 118.7(3) . . ?
C31 C36 C37 121.9(3) . . ?
C35 C36 C37 119.3(3) . . ?
O8 C37 N5 123.9(3) . . ?
O8 C37 C36 117.3(3) . . ?
N5 C37 C36 118.9(3) . . ?
N6 C38 S5 121.9(3) . . ?
N6 C38 S6 122.3(3) . . ?
S5 C38 S6 115.84(19) . . ?
C40 C39 S6 111.4(3) . . ?
C40 C39 H39A 109.4 . . ?
S6 C39 H39A 109.4 . . ?
C40 C39 H39B 109.4 . . ?
S6 C39 H39B 109.4 . . ?
H39A C39 H39B 108.0 . . ?
C39 C40 S5 111.2(3) . . ?
C39 C40 H40A 109.4 . . ?
S5 C40 H40A 109.4 . . ?
C39 C40 H40B 109.4 . . ?
S5 C40 H40B 109.4 . . ?
H40A C40 H40B 108.0 . . ?
O1 C41 H41A 109.5 . . ?
O1 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
O1 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O2 C42 H42A 109.5 . . ?
O2 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
O2 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O11 C43 H43A 109.5 . . ?
O11 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
O11 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O12 C44 H44A 109.5 . . ?
O12 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
O12 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O4 1.966(2) . ?
Fe1 O6 1.967(2) . ?
Fe1 O2 1.974(2) . ?
Fe1 O1 1.982(2) . ?
Fe1 N2 2.173(3) . ?
Fe1 N4 2.173(3) . ?
Fe2 O10 1.963(2) . ?
Fe2 O8 1.964(2) . ?
Fe2 O1 1.967(2) . ?
Fe2 O2 1.976(2) . ?
Fe2 N6 2.150(3) . ?
Fe2 N8 2.171(3) . ?
S1 C8 1.747(4) . ?
S1 C10 1.813(5) . ?
S2 C8 1.741(4) . ?
S2 C9 1.810(4) . ?
S3 C18 1.742(4) . ?
S3 C19 1.798(4) . ?
S4 C18 1.739(4) . ?
S4 C20 1.819(4) . ?
S5 C38 1.744(3) . ?
S5 C40 1.820(5) . ?
S6 C38 1.750(3) . ?
S6 C39 1.808(4) . ?
S7 C28 1.743(4) . ?
S7 C29 1.782(5) . ?
S8 C28 1.731(4) . ?
S8 C30 1.774(5) . ?
O1 C41 1.426(4) . ?
O2 C42 1.428(4) . ?
O3 C1 1.340(5) . ?
O3 H3O 0.8400 . ?
O4 C7 1.280(4) . ?
O5 C11 1.360(4) . ?
O5 H5O 0.8400 . ?
O6 C17 1.306(4) . ?
O7 C31 1.367(4) . ?
O7 H7O 0.8400 . ?
O8 C37 1.298(4) . ?
O9 C21 1.363(5) . ?
O9 H9O 0.8400 . ?
O10 C27 1.298(4) . ?
O11 C43 1.393(6) . ?
O11 H11O 0.8400 . ?
O12 C44 1.274(11) . ?
O12 H12O 0.8400 . ?
N1 C7 1.318(5) . ?
N1 N2 1.411(4) . ?
N2 C8 1.293(5) . ?
N3 C17 1.305(4) . ?
N3 N4 1.407(4) . ?
N4 C18 1.284(4) . ?
N5 C37 1.307(4) . ?
N5 N6 1.398(4) . ?
N6 C38 1.294(4) . ?
N7 C27 1.319(4) . ?
N7 N8 1.404(4) . ?
N8 C28 1.307(4) . ?
C1 C2 1.380(6) . ?
C1 C6 1.409(6) . ?
C2 C3 1.372(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.396(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.415(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.402(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.499(5) . ?
C9 C10 1.521(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.385(5) . ?
C11 C16 1.400(5) . ?
C12 C13 1.381(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.371(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.392(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.396(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.472(5) . ?
C19 C20 1.504(6) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.387(6) . ?
C21 C26 1.397(5) . ?
C22 C23 1.372(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.387(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.384(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.399(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.468(5) . ?
C29 C30 1.380(7) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C36 1.388(5) . ?
C31 C32 1.401(5) . ?
C32 C33 1.376(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.382(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.381(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.400(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.475(5) . ?
C39 C40 1.427(6) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
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
O10 Fe2 O1 C41 -119.0(3) . . . . ?
O8 Fe2 O1 C41 51.1(3) . . . . ?
O2 Fe2 O1 C41 152.6(3) . . . . ?
N6 Fe2 O1 C41 95.6(4) . . . . ?
N8 Fe2 O1 C41 -41.8(3) . . . . ?
O10 Fe2 O1 Fe1 86.03(11) . . . . ?
O8 Fe2 O1 Fe1 -103.87(11) . . . . ?
O2 Fe2 O1 Fe1 -2.38(9) . . . . ?
N6 Fe2 O1 Fe1 -59.4(3) . . . . ?
N8 Fe2 O1 Fe1 163.21(11) . . . . ?
O4 Fe1 O1 C41 20.4(3) . . . . ?
O6 Fe1 O1 C41 -179.6(3) . . . . ?
O2 Fe1 O1 C41 -150.8(3) . . . . ?
N2 Fe1 O1 C41 -55.5(3) . . . . ?
N4 Fe1 O1 C41 109.3(3) . . . . ?
O4 Fe1 O1 Fe2 173.64(11) . . . . ?
O6 Fe1 O1 Fe2 -26.4(4) . . . . ?
O2 Fe1 O1 Fe2 2.38(9) . . . . ?
N2 Fe1 O1 Fe2 97.68(12) . . . . ?
N4 Fe1 O1 Fe2 -97.56(11) . . . . ?
O4 Fe1 O2 C42 164.8(4) . . . . ?
O6 Fe1 O2 C42 13.2(3) . . . . ?
O1 Fe1 O2 C42 -159.3(3) . . . . ?
N2 Fe1 O2 C42 102.8(3) . . . . ?
N4 Fe1 O2 C42 -62.4(3) . . . . ?
O4 Fe1 O2 Fe2 -38.3(4) . . . . ?
O6 Fe1 O2 Fe2 170.14(11) . . . . ?
O1 Fe1 O2 Fe2 -2.37(9) . . . . ?
N2 Fe1 O2 Fe2 -100.32(11) . . . . ?
N4 Fe1 O2 Fe2 94.47(11) . . . . ?
O10 Fe2 O2 C42 62.8(3) . . . . ?
O8 Fe2 O2 C42 -113.4(3) . . . . ?
O1 Fe2 O2 C42 159.3(3) . . . . ?
N6 Fe2 O2 C42 -37.2(3) . . . . ?
N8 Fe2 O2 C42 82.9(5) . . . . ?
O10 Fe2 O2 Fe1 -94.13(11) . . . . ?
O8 Fe2 O2 Fe1 89.67(11) . . . . ?
O1 Fe2 O2 Fe1 2.39(10) . . . . ?
N6 Fe2 O2 Fe1 165.87(11) . . . . ?
N8 Fe2 O2 Fe1 -74.0(4) . . . . ?
O6 Fe1 O4 C7 89.3(3) . . . . ?
O2 Fe1 O4 C7 -61.3(5) . . . . ?
O1 Fe1 O4 C7 -96.2(3) . . . . ?
N2 Fe1 O4 C7 3.2(2) . . . . ?
N4 Fe1 O4 C7 164.6(3) . . . . ?
O4 Fe1 O6 C17 96.9(2) . . . . ?
O2 Fe1 O6 C17 -90.4(2) . . . . ?
O1 Fe1 O6 C17 -62.4(5) . . . . ?
N2 Fe1 O6 C17 172.4(2) . . . . ?
N4 Fe1 O6 C17 11.8(2) . . . . ?
O10 Fe2 O8 C37 -84.2(5) . . . . ?
O1 Fe2 O8 C37 153.7(2) . . . . ?
O2 Fe2 O8 C37 76.7(2) . . . . ?
N6 Fe2 O8 C37 -12.1(2) . . . . ?
N8 Fe2 O8 C37 -107.4(2) . . . . ?
O8 Fe2 O10 C27 -35.1(6) . . . . ?
O1 Fe2 O10 C27 86.4(2) . . . . ?
O2 Fe2 O10 C27 163.6(2) . . . . ?
N6 Fe2 O10 C27 -104.9(2) . . . . ?
N8 Fe2 O10 C27 -11.2(2) . . . . ?
C7 N1 N2 C8 -179.2(3) . . . . ?
C7 N1 N2 Fe1 1.4(3) . . . . ?
O4 Fe1 N2 C8 178.4(4) . . . . ?
O6 Fe1 N2 C8 73.8(4) . . . . ?
O2 Fe1 N2 C8 -15.3(4) . . . . ?
O1 Fe1 N2 C8 -93.3(4) . . . . ?
N4 Fe1 N2 C8 126.6(4) . . . . ?
O4 Fe1 N2 N1 -2.5(2) . . . . ?
O6 Fe1 N2 N1 -107.1(2) . . . . ?
O2 Fe1 N2 N1 163.9(2) . . . . ?
O1 Fe1 N2 N1 85.9(2) . . . . ?
N4 Fe1 N2 N1 -54.3(4) . . . . ?
C17 N3 N4 C18 -167.7(3) . . . . ?
C17 N3 N4 Fe1 8.5(3) . . . . ?
O4 Fe1 N4 C18 59.2(4) . . . . ?
O6 Fe1 N4 C18 164.0(4) . . . . ?
O2 Fe1 N4 C18 -109.8(4) . . . . ?
O1 Fe1 N4 C18 -31.2(4) . . . . ?
N2 Fe1 N4 C18 108.9(4) . . . . ?
O4 Fe1 N4 N3 -115.7(2) . . . . ?
O6 Fe1 N4 N3 -10.9(2) . . . . ?
O2 Fe1 N4 N3 75.2(2) . . . . ?
O1 Fe1 N4 N3 153.8(2) . . . . ?
N2 Fe1 N4 N3 -66.0(4) . . . . ?
C37 N5 N6 C38 174.3(3) . . . . ?
C37 N5 N6 Fe2 -8.6(3) . . . . ?
O10 Fe2 N6 C38 -3.7(3) . . . . ?
O8 Fe2 N6 C38 -172.4(4) . . . . ?
O1 Fe2 N6 C38 141.4(3) . . . . ?
O2 Fe2 N6 C38 86.4(3) . . . . ?
N8 Fe2 N6 C38 -80.9(3) . . . . ?
O10 Fe2 N6 N5 180.0(2) . . . . ?
O8 Fe2 N6 N5 11.2(2) . . . . ?
O1 Fe2 N6 N5 -35.0(4) . . . . ?
O2 Fe2 N6 N5 -89.9(2) . . . . ?
N8 Fe2 N6 N5 102.8(2) . . . . ?
C27 N7 N8 C28 169.4(3) . . . . ?
C27 N7 N8 Fe2 -7.7(3) . . . . ?
O10 Fe2 N8 C28 -165.9(4) . . . . ?
O8 Fe2 N8 C28 9.4(3) . . . . ?
O1 Fe2 N8 C28 99.6(3) . . . . ?
O2 Fe2 N8 C28 173.4(3) . . . . ?
N6 Fe2 N8 C28 -67.0(3) . . . . ?
O10 Fe2 N8 N7 10.17(19) . . . . ?
O8 Fe2 N8 N7 -174.5(2) . . . . ?
O1 Fe2 N8 N7 -84.2(2) . . . . ?
O2 Fe2 N8 N7 -10.5(5) . . . . ?
N6 Fe2 N8 N7 109.1(2) . . . . ?
O3 C1 C2 C3 178.4(4) . . . . ?
C6 C1 C2 C3 -1.5(7) . . . . ?
C1 C2 C3 C4 -0.1(8) . . . . ?
C2 C3 C4 C5 2.2(7) . . . . ?
C3 C4 C5 C6 -2.7(6) . . . . ?
C4 C5 C6 C1 1.1(6) . . . . ?
C4 C5 C6 C7 180.0(4) . . . . ?
O3 C1 C6 C5 -178.9(4) . . . . ?
C2 C1 C6 C5 1.0(6) . . . . ?
O3 C1 C6 C7 2.3(6) . . . . ?
C2 C1 C6 C7 -177.8(4) . . . . ?
Fe1 O4 C7 N1 -3.8(5) . . . . ?
Fe1 O4 C7 C6 176.3(2) . . . . ?
N2 N1 C7 O4 1.4(5) . . . . ?
N2 N1 C7 C6 -178.8(3) . . . . ?
C5 C6 C7 O4 -8.0(5) . . . . ?
C1 C6 C7 O4 170.9(3) . . . . ?
C5 C6 C7 N1 172.2(3) . . . . ?
C1 C6 C7 N1 -9.0(5) . . . . ?
N1 N2 C8 S2 -179.0(2) . . . . ?
Fe1 N2 C8 S2 0.1(5) . . . . ?
N1 N2 C8 S1 1.4(4) . . . . ?
Fe1 N2 C8 S1 -179.50(18) . . . . ?
C9 S2 C8 N2 -168.9(3) . . . . ?
C9 S2 C8 S1 10.7(2) . . . . ?
C10 S1 C8 N2 -170.3(3) . . . . ?
C10 S1 C8 S2 10.1(3) . . . . ?
C8 S2 C9 C10 -32.6(3) . . . . ?
S2 C9 C10 S1 43.3(4) . . . . ?
C8 S1 C10 C9 -32.0(3) . . . . ?
O5 C11 C12 C13 179.2(4) . . . . ?
C16 C11 C12 C13 -1.6(6) . . . . ?
C11 C12 C13 C14 -2.0(7) . . . . ?
C12 C13 C14 C15 4.4(7) . . . . ?
C13 C14 C15 C16 -3.4(7) . . . . ?
C14 C15 C16 C11 -0.1(6) . . . . ?
C14 C15 C16 C17 178.1(4) . . . . ?
O5 C11 C16 C15 -178.2(3) . . . . ?
C12 C11 C16 C15 2.6(6) . . . . ?
O5 C11 C16 C17 3.6(6) . . . . ?
C12 C11 C16 C17 -175.6(4) . . . . ?
N4 N3 C17 O6 1.3(5) . . . . ?
N4 N3 C17 C16 -179.0(3) . . . . ?
Fe1 O6 C17 N3 -11.8(4) . . . . ?
Fe1 O6 C17 C16 168.4(2) . . . . ?
C15 C16 C17 N3 164.7(3) . . . . ?
C11 C16 C17 N3 -17.1(5) . . . . ?
C15 C16 C17 O6 -15.5(5) . . . . ?
C11 C16 C17 O6 162.7(3) . . . . ?
N3 N4 C18 S4 176.9(2) . . . . ?
Fe1 N4 C18 S4 2.0(5) . . . . ?
N3 N4 C18 S3 -2.6(4) . . . . ?
Fe1 N4 C18 S3 -177.46(18) . . . . ?
C20 S4 C18 N4 167.6(3) . . . . ?
C20 S4 C18 S3 -13.0(3) . . . . ?
C19 S3 C18 N4 171.4(3) . . . . ?
C19 S3 C18 S4 -8.0(3) . . . . ?
C18 S3 C19 C20 31.7(4) . . . . ?
S3 C19 C20 S4 -44.4(4) . . . . ?
C18 S4 C20 C19 34.4(3) . . . . ?
O9 C21 C22 C23 -178.4(4) . . . . ?
C26 C21 C22 C23 -0.2(7) . . . . ?
C21 C22 C23 C24 0.0(8) . . . . ?
C22 C23 C24 C25 0.4(8) . . . . ?
C23 C24 C25 C26 -0.5(6) . . . . ?
O9 C21 C26 C25 178.2(4) . . . . ?
C22 C21 C26 C25 0.1(6) . . . . ?
O9 C21 C26 C27 0.3(6) . . . . ?
C22 C21 C26 C27 -177.8(4) . . . . ?
C24 C25 C26 C21 0.2(6) . . . . ?
C24 C25 C26 C27 178.2(4) . . . . ?
Fe2 O10 C27 N7 11.5(4) . . . . ?
Fe2 O10 C27 C26 -167.3(2) . . . . ?
N8 N7 C27 O10 -1.7(4) . . . . ?
N8 N7 C27 C26 177.1(3) . . . . ?
C21 C26 C27 O10 -177.2(3) . . . . ?
C25 C26 C27 O10 4.9(5) . . . . ?
C21 C26 C27 N7 4.0(5) . . . . ?
C25 C26 C27 N7 -173.9(3) . . . . ?
N7 N8 C28 S8 178.6(2) . . . . ?
Fe2 N8 C28 S8 -5.3(5) . . . . ?
N7 N8 C28 S7 -0.9(4) . . . . ?
Fe2 N8 C28 S7 175.20(18) . . . . ?
C30 S8 C28 N8 -179.1(4) . . . . ?
C30 S8 C28 S7 0.4(3) . . . . ?
C29 S7 C28 N8 -177.8(4) . . . . ?
C29 S7 C28 S8 2.6(3) . . . . ?
C28 S7 C29 C30 -5.9(6) . . . . ?
S7 C29 C30 S8 7.3(8) . . . . ?
C28 S8 C30 C29 -4.7(6) . . . . ?
O7 C31 C32 C33 179.9(4) . . . . ?
C36 C31 C32 C33 -4.0(7) . . . . ?
C31 C32 C33 C34 2.5(7) . . . . ?
C32 C33 C34 C35 0.4(7) . . . . ?
C33 C34 C35 C36 -1.9(6) . . . . ?
O7 C31 C36 C35 178.4(4) . . . . ?
C32 C31 C36 C35 2.5(6) . . . . ?
O7 C31 C36 C37 1.8(6) . . . . ?
C32 C31 C36 C37 -174.1(4) . . . . ?
C34 C35 C36 C31 0.4(6) . . . . ?
C34 C35 C36 C37 177.1(4) . . . . ?
Fe2 O8 C37 N5 12.3(4) . . . . ?
Fe2 O8 C37 C36 -166.1(2) . . . . ?
N6 N5 C37 O8 -1.7(5) . . . . ?
N6 N5 C37 C36 176.7(3) . . . . ?
C31 C36 C37 O8 160.7(4) . . . . ?
C35 C36 C37 O8 -15.9(5) . . . . ?
C31 C36 C37 N5 -17.8(5) . . . . ?
C35 C36 C37 N5 165.6(3) . . . . ?
N5 N6 C38 S5 176.5(2) . . . . ?
Fe2 N6 C38 S5 0.2(5) . . . . ?
N5 N6 C38 S6 -2.6(4) . . . . ?
Fe2 N6 C38 S6 -178.86(17) . . . . ?
C40 S5 C38 N6 166.9(3) . . . . ?
C40 S5 C38 S6 -13.9(3) . . . . ?
C39 S6 C38 N6 176.0(3) . . . . ?
C39 S6 C38 S5 -3.1(2) . . . . ?
C38 S6 C39 C40 25.3(4) . . . . ?
S6 C39 C40 S5 -38.4(5) . . . . ?
C38 S5 C40 C39 31.6(4) . . . . ?
