#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:15:29 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179101 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/63/4306361.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_4306361
loop_
_publ_author_name
'Ghenadie Novitchi'
'Fabrice Riblet'
'Rosario Scopelliti'
'Lothar Helm'
'Aurelian Gulea'
'André E. Merbach'
_publ_contact_author_address
;Ecole polytechnique fédérale de Lausanne
Institut des sciences et ingénierie chimiques
EPFL SB ISIC LCIB
BCH 3108 (Bât. BCH)
CH-1015 Lausanne
Switzerland
;
_publ_contact_author_email       lothar.helm@epfl.ch
_publ_contact_author_fax         '+41 21 693 98 71'
_publ_contact_author_name        'Lothar Helm'
_publ_contact_author_phone       '+41 21 693 98 75'
_publ_section_title
;
Mechanism of Pyridine-Ligand Exchanges at the Different Labile Sites of
3d Heterometallic and Mixed Valence μ3-oxo Trinuclear Clusters
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10587
_journal_page_last               10599
_journal_paper_doi               10.1021/ic801206m
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C55.45 H58.05 Fe3 N6.65 O13'
_chemical_formula_weight         1193.19
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 98.642(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.3457(4)
_cell_length_b                   26.1592(6)
_cell_length_c                   11.1804(3)
_cell_measurement_reflns_used    13992
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      27.3977
_cell_measurement_theta_min      2.9330
_cell_volume                     5883.0(2)
_computing_cell_refinement
; 
CrysAlis CCD, Oxford Diffraction Ltd., 
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET) 
(compiled May  8 2007,13:10:02) 
;
_computing_data_collection
; 
CrysAlis CCD, Oxford Diffraction Ltd., 
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET) 
(compiled May  8 2007,13:10:02) 
;
_computing_data_reduction
; 
CrysAlis CCD, Oxford Diffraction Ltd., 
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET) 
(compiled May  8 2007,13:10:02) 
;
_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      140(2)
_diffrn_detector_area_resol_mean 8.2812
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction, KM4/Sapphire CCD'
_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  0.0290
_diffrn_reflns_av_sigmaI/netI    0.0212
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            23873
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    0.795
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76026
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlis RED, Oxford Diffraction Ltd., 
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET) 
(compiled May  8 2007,13:10:02) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2477
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.521
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     537
_refine_ls_number_reflns         5323
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0395
_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)+(0.0438P)²+15.3482P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0928
_refine_ls_wR_factor_ref         0.1130
_reflns_number_gt                4188
_reflns_number_total             5323
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801206m_si_002_3.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4306361
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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 0.15939(3) 0.0000 0.28674(5) 0.02487(15) Uani 1 2 d S . .
Fe2 Fe 0.303391(19) -0.062039(16) 0.32565(4) 0.03149(13) Uani 1 1 d . . .
O1 O 0.15299(10) -0.05582(8) 0.1491(2) 0.0447(6) Uani 1 1 d . A .
O2 O 0.25153(11) -0.09524(9) 0.1789(2) 0.0552(7) Uani 1 1 d . A .
O5 O 0.37271(10) -0.04243(8) 0.21788(19) 0.0366(5) Uani 1 1 d . A .
O3A O 0.1490(6) -0.0634(4) 0.4028(10) 0.037(2) Uani 0.50 1 d P A 1
O4A O 0.2433(5) -0.1065(3) 0.4178(9) 0.043(2) Uani 0.50 1 d P A 1
C25A C 0.1848(4) -0.1001(3) 0.4393(8) 0.0430(19) Uani 0.50 1 d P A 1
C26A C 0.1578(4) -0.1417(4) 0.5121(11) 0.090(4) Uani 0.50 1 d P A 1
H26A H 0.1095 -0.1438 0.4894 0.135 Uiso 0.50 1 calc PR A 1
H26B H 0.1686 -0.1337 0.5985 0.135 Uiso 0.50 1 calc PR A 1
H26C H 0.1779 -0.1745 0.4956 0.135 Uiso 0.50 1 calc PR A 1
O3B O 0.1575(6) -0.0488(4) 0.4357(10) 0.036(2) Uani 0.50 1 d P A 2
O4B O 0.2562(5) -0.0904(3) 0.4543(9) 0.046(2) Uani 0.50 1 d P A 2
C25B C 0.1999(4) -0.0788(3) 0.4866(8) 0.042(2) Uani 0.50 1 d P A 2
C26B C 0.1851(4) -0.1065(4) 0.5989(7) 0.065(2) Uani 0.50 1 d P A 2
H26D H 0.1888 -0.1435 0.5874 0.097 Uiso 0.50 1 calc PR A 2
H26E H 0.1399 -0.0982 0.6128 0.097 Uiso 0.50 1 calc PR A 2
H26F H 0.2169 -0.0958 0.6689 0.097 Uiso 0.50 1 calc PR A 2
O6 O 0.37227(12) -0.04264(12) 0.4714(2) 0.0625(8) Uani 1 1 d . A .
O7 O 0.25986(12) 0.0000 0.3160(2) 0.0252(6) Uani 1 2 d S . .
N1 N 0.04947(9) 0.0014(2) 0.2606(2) 0.0266(9) Uani 1 2 d SG A -1
C1 C 0.01368(13) -0.01465(16) 0.1513(2) 0.0323(17) Uani 0.50 1 d PG A -1
H1 H 0.0364 -0.0250 0.0871 0.039 Uiso 0.50 1 calc PR A -1
C2 C -0.05538(13) -0.01555(16) 0.1359(2) 0.0316(15) Uani 0.50 1 d PG A -1
H2 H -0.0798 -0.0265 0.0612 0.038 Uiso 0.50 1 calc PR A -1
C3 C -0.08866(9) -0.0004(2) 0.2298(3) 0.0415(11) Uani 1 2 d SGU A -1
C4 C -0.05288(13) 0.01565(19) 0.3391(2) 0.044(2) Uani 0.50 1 d PG A -1
H4 H -0.0756 0.0260 0.4033 0.052 Uiso 0.50 1 calc PR A -1
C5 C 0.01619(13) 0.01655(18) 0.3545(2) 0.0382(17) Uani 0.50 1 d PG A -1
H5 H 0.0406 0.0275 0.4292 0.046 Uiso 0.50 1 calc PR A -1
C6 C -0.16323(12) 0.01357(18) 0.2126(3) 0.0290(17) Uani 0.50 1 d PG A -1
C7 C -0.19952(17) 0.0119(3) 0.0970(3) 0.074(5) Uani 0.50 1 d PG A -1
H7 H -0.1774 0.0066 0.0289 0.089 Uiso 0.50 1 calc PR A -1
C8 C -0.26815(16) 0.0180(4) 0.0808(3) 0.104(8) Uani 0.50 1 d PG A -1
H8 H -0.2930 0.0169 0.0018 0.125 Uiso 0.50 1 calc PR A -1
C9 C -0.30049(13) 0.0257(3) 0.1804(4) 0.074(3) Uani 0.50 1 d PG A -1
H9 H -0.3474 0.0299 0.1693 0.089 Uiso 0.50 1 calc PR A -1
C10 C -0.26420(17) 0.0274(2) 0.2960(3) 0.073(3) Uani 0.50 1 d PG A -1
H10 H -0.2863 0.0327 0.3640 0.088 Uiso 0.50 1 calc PR A -1
C11 C -0.19556(17) 0.0213(2) 0.3121(2) 0.053(2) Uani 0.50 1 d PG A -1
H11 H -0.1708 0.0224 0.3912 0.063 Uiso 0.50 1 calc PR A -1
N2 N 0.36057(13) -0.13494(11) 0.3352(3) 0.0503(8) Uani 1 1 d . A .
C12 C 0.42703(17) -0.13506(14) 0.3515(4) 0.0518(9) Uani 1 1 d . . .
H12 H 0.4499 -0.1040 0.3731 0.062 Uiso 1 1 calc R A .
C13 C 0.46365(18) -0.17836(15) 0.3382(4) 0.0644(11) Uani 1 1 d . A .
H13 H 0.5108 -0.1764 0.3495 0.077 Uiso 1 1 calc R . .
C14 C 0.4331(2) -0.22423(15) 0.3088(5) 0.0759(14) Uani 1 1 d . . .
C15 C 0.3640(2) -0.22451(16) 0.2941(6) 0.0930(19) Uani 1 1 d . A .
H15 H 0.3403 -0.2554 0.2751 0.112 Uiso 1 1 calc R . .
C16 C 0.3301(2) -0.17982(15) 0.3072(5) 0.0788(15) Uani 1 1 d . . .
H16 H 0.2829 -0.1808 0.2960 0.095 Uiso 1 1 calc R A .
C17A C 0.4678(3) -0.2738(3) 0.3091(9) 0.075(4) Uani 0.50 1 d PG A 1
C18A C 0.5313(4) -0.2787(3) 0.3740(9) 0.129(6) Uani 0.50 1 d PG A 1
H18A H 0.5488 -0.2526 0.4288 0.155 Uiso 0.50 1 calc PR A 1
C19A C 0.5693(4) -0.3217(3) 0.3587(11) 0.159(8) Uani 0.50 1 d PG A 1
H19A H 0.6127 -0.3250 0.4030 0.191 Uiso 0.50 1 calc PR A 1
C20A C 0.5437(5) -0.3599(3) 0.2785(11) 0.152(10) Uani 0.50 1 d PG A 1
H20A H 0.5696 -0.3893 0.2680 0.182 Uiso 0.50 1 calc PR A 1
C21A C 0.4801(5) -0.3550(3) 0.2136(9) 0.084(4) Uani 0.50 1 d PG A 1
H21A H 0.4626 -0.3811 0.1588 0.101 Uiso 0.50 1 calc PR A 1
C22A C 0.4422(4) -0.3120(3) 0.2289(8) 0.065(3) Uani 0.50 1 d PG A 1
H22A H 0.3988 -0.3087 0.1846 0.078 Uiso 0.50 1 calc PR A 1
C17B C 0.4738(4) -0.2681(3) 0.2643(9) 0.079(5) Uani 0.50 1 d PG A 2
C18B C 0.5274(3) -0.26284(19) 0.2014(7) 0.071(3) Uani 0.50 1 d PG A 2
H18B H 0.5406 -0.2298 0.1788 0.086 Uiso 0.50 1 calc PR A 2
C19B C 0.5617(3) -0.3058(2) 0.1717(8) 0.094(4) Uani 0.50 1 d PG A 2
H19B H 0.5983 -0.3022 0.1288 0.113 Uiso 0.50 1 calc PR A 2
C20B C 0.5423(4) -0.3541(2) 0.2049(11) 0.123(7) Uani 0.50 1 d PG A 2
H20B H 0.5658 -0.3835 0.1846 0.148 Uiso 0.50 1 calc PR A 2
C21B C 0.4888(5) -0.3594(2) 0.2677(12) 0.153(10) Uani 0.50 1 d PG A 2
H21B H 0.4756 -0.3925 0.2904 0.184 Uiso 0.50 1 calc PR A 2
C22B C 0.4545(4) -0.3164(3) 0.2974(11) 0.129(7) Uani 0.50 1 d PG A 2
H22B H 0.4178 -0.3201 0.3404 0.155 Uiso 0.50 1 calc PR A 2
C23 C 0.19300(17) -0.08849(15) 0.1235(4) 0.0605(11) Uani 1 1 d . . .
C24 C 0.1725(3) -0.1231(2) 0.0148(7) 0.140(3) Uani 1 1 d . A .
H24A H 0.1239 -0.1251 -0.0021 0.210 Uiso 1 1 calc R . .
H24B H 0.1908 -0.1574 0.0325 0.210 Uiso 1 1 calc R . .
H24C H 0.1895 -0.1091 -0.0558 0.210 Uiso 1 1 calc R . .
C27 C 0.39183(18) 0.0000 0.1849(3) 0.0289(9) Uani 1 2 d S . .
C28 C 0.4419(2) 0.0000 0.0983(4) 0.0428(11) Uani 1 2 d S A .
H28A H 0.4201 0.0103 0.0178 0.064 Uiso 0.50 1 calc PR . .
H28B H 0.4605 -0.0344 0.0941 0.064 Uiso 0.50 1 calc PR . .
H28C H 0.4778 0.0241 0.1268 0.064 Uiso 0.50 1 calc PR . .
C29 C 0.3916(2) 0.0000 0.5144(4) 0.0526(15) Uani 1 2 d S . .
C30 C 0.4421(2) 0.0000 0.6286(4) 0.0643(17) Uani 1 2 d S A .
H30A H 0.4446 -0.0343 0.6646 0.096 Uiso 0.50 1 calc PR . .
H30B H 0.4285 0.0246 0.6864 0.096 Uiso 0.50 1 calc PR . .
H30C H 0.4857 0.0097 0.6089 0.096 Uiso 0.50 1 calc PR . .
C31 C 0.6239(7) -0.1410(6) -0.0179(13) 0.090(4) Uani 0.65 1 d PU B 1
H31A H 0.5905 -0.1502 -0.0872 0.134 Uiso 0.65 1 calc PR B 1
H31B H 0.6514 -0.1710 0.0078 0.134 Uiso 0.65 1 calc PR B 1
H31C H 0.6521 -0.1135 -0.0412 0.134 Uiso 0.65 1 calc PR B 1
C32 C 0.5908(4) -0.1240(3) 0.0809(9) 0.088(2) Uani 0.65 1 d PU B 1
N3 N 0.5644(5) -0.1124(3) 0.1576(9) 0.132(3) Uani 0.65 1 d PU B 1
C33 C 0.6622(8) -0.1731(12) 0.3753(19) 0.131(8) Uani 0.55 1 d PU C 2
H33A H 0.6423 -0.1418 0.3373 0.197 Uiso 0.55 1 calc PR C 2
H33B H 0.6974 -0.1639 0.4417 0.197 Uiso 0.55 1 calc PR C 2
H33C H 0.6280 -0.1931 0.4072 0.197 Uiso 0.55 1 calc PR C 2
C34 C 0.6915(5) -0.2045(6) 0.2823(12) 0.097(4) Uani 0.55 1 d PU C 2
N4 N 0.7112(5) -0.2174(4) 0.1960(11) 0.116(3) Uani 0.55 1 d PU C 2
C35 C 0.652(2) -0.145(2) 0.332(4) 0.34(4) Uani 0.45 1 d PU D 3
H35A H 0.6411 -0.1244 0.4005 0.510 Uiso 0.45 1 calc PR D 3
H35B H 0.6131 -0.1479 0.2706 0.510 Uiso 0.45 1 calc PR D 3
H35C H 0.6879 -0.1272 0.2977 0.510 Uiso 0.45 1 calc PR D 3
C36 C 0.6798(9) -0.2055(7) 0.384(2) 0.100(6) Uani 0.45 1 d PU D 3
N5 N 0.7067(8) -0.2428(8) 0.419(2) 0.195(9) Uani 0.45 1 d PU D 3
C37 C 0.6870(17) -0.1947(9) 0.049(3) 0.152(11) Uani 0.35 1 d PU E 4
H37 H 0.7336 -0.1936 0.0747 0.183 Uiso 0.35 1 calc PR E 4
C38 C 0.657(2) -0.153(3) -0.009(5) 0.29(4) Uani 0.35 1 d PU E 4
H38 H 0.6825 -0.1273 -0.0409 0.346 Uiso 0.35 1 calc PR E 4
C39 C 0.583(2) -0.1501(9) -0.022(3) 0.176(18) Uani 0.35 1 d PU E 4
H39 H 0.5630 -0.1191 -0.0540 0.212 Uiso 0.35 1 calc PR E 4
C40 C 0.5352(12) -0.1918(9) 0.010(3) 0.156(10) Uani 0.35 1 d PU . 4
C41 C 0.567(2) -0.2375(9) 0.052(2) 0.200(16) Uani 0.35 1 d PU E 4
H41 H 0.5438 -0.2674 0.0683 0.240 Uiso 0.35 1 calc PR E 4
C42 C 0.655(3) -0.2351(12) 0.071(3) 0.28(2) Uani 0.35 1 d PU E 4
H42 H 0.6798 -0.2647 0.0995 0.341 Uiso 0.35 1 calc PR E 4
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 Fe1 O3B 90.6(4) . 6 ?
O7 Fe1 O3B 90.6(4) . . ?
O3B Fe1 O3B 74.8(5) 6 . ?
O7 Fe1 O1 93.91(8) . . ?
O3B Fe1 O1 172.1(3) 6 . ?
O3B Fe1 O1 98.7(2) . . ?
O7 Fe1 O1 93.91(8) . 6 ?
O3B Fe1 O1 98.7(2) 6 6 ?
O3B Fe1 O1 172.1(3) . 6 ?
O1 Fe1 O1 87.53(14) . 6 ?
O7 Fe1 O3A 95.2(3) . 6 ?
O3B Fe1 O3A 14.6(3) 6 6 ?
O3B Fe1 O3A 88.6(3) . 6 ?
O1 Fe1 O3A 168.3(3) . 6 ?
O1 Fe1 O3A 84.5(2) 6 6 ?
O7 Fe1 O3A 95.2(3) . . ?
O3B Fe1 O3A 88.6(3) 6 . ?
O3B Fe1 O3A 14.6(3) . . ?
O1 Fe1 O3A 84.5(2) . . ?
O1 Fe1 O3A 168.3(3) 6 . ?
O3A Fe1 O3A 101.9(5) 6 . ?
O7 Fe1 N1 178.05(11) . . ?
O3B Fe1 N1 87.5(4) 6 . ?
O3B Fe1 N1 88.7(4) . . ?
O1 Fe1 N1 87.97(12) . . ?
O1 Fe1 N1 86.66(13) 6 . ?
O3A Fe1 N1 83.0(3) 6 . ?
O3A Fe1 N1 84.4(4) . . ?
O7 Fe2 O4B 95.2(3) . . ?
O7 Fe2 O2 98.28(10) . . ?
O4B Fe2 O2 100.3(2) . . ?
O7 Fe2 O6 95.37(11) . . ?
O4B Fe2 O6 82.2(3) . . ?
O2 Fe2 O6 165.84(10) . . ?
O7 Fe2 O5 96.43(9) . . ?
O4B Fe2 O5 165.1(3) . . ?
O2 Fe2 O5 87.23(10) . . ?
O6 Fe2 O5 87.53(10) . . ?
O7 Fe2 O4A 102.0(3) . . ?
O4B Fe2 O4A 17.3(3) . . ?
O2 Fe2 O4A 83.5(2) . . ?
O6 Fe2 O4A 97.3(3) . . ?
O5 Fe2 O4A 160.3(3) . . ?
O7 Fe2 N2 177.09(10) . . ?
O4B Fe2 N2 87.2(3) . . ?
O2 Fe2 N2 82.86(11) . . ?
O6 Fe2 N2 83.33(11) . . ?
O5 Fe2 N2 80.93(9) . . ?
O4A Fe2 N2 80.7(3) . . ?
C23 O1 Fe1 132.3(2) . . ?
C23 O2 Fe2 132.7(2) . . ?
C27 O5 Fe2 131.8(2) . . ?
C25A O3A Fe1 134.1(9) . . ?
C25A O4A Fe2 131.7(7) . . ?
O3A C25A O4A 124.6(9) . . ?
O3A C25A C26A 119.5(9) . . ?
O4A C25A C26A 115.9(8) . . ?
C25B O3B Fe1 130.8(10) . . ?
C25B O4B Fe2 131.5(8) . . ?
O3B C25B O4B 127.3(10) . . ?
O3B C25B C26B 118.0(9) . . ?
O4B C25B C26B 114.6(8) . . ?
C25B C26B H26D 109.5 . . ?
C25B C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
C25B C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C29 O6 Fe2 131.5(3) . . ?
Fe2 O7 Fe2 123.29(13) 6 . ?
Fe2 O7 Fe1 118.33(7) 6 . ?
Fe2 O7 Fe1 118.33(7) . . ?
C1 N1 C5 120.0 . . ?
C1 N1 Fe1 119.80(15) . . ?
C5 N1 Fe1 120.16(15) . . ?
C2 C1 N1 120.0 . . ?
C2 C1 H1 120.0 . . ?
N1 C1 H1 120.0 . . ?
C1 C2 C3 120.0 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 C6 114.4(2) . . ?
C2 C3 C6 123.7(2) . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 N1 120.0 . . ?
C4 C5 H5 120.0 . . ?
N1 C5 H5 120.0 . . ?
C7 C6 C11 120.0 . . ?
C7 C6 C3 118.9(2) . . ?
C11 C6 C3 120.6(2) . . ?
C8 C7 C6 120.0 . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 C9 120.0 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C10 C9 C8 120.0 . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C6 120.0 . . ?
C10 C11 H11 120.0 . . ?
C6 C11 H11 120.0 . . ?
C12 N2 C16 116.8(3) . . ?
C12 N2 Fe2 121.2(2) . . ?
C16 N2 Fe2 121.2(2) . . ?
N2 C12 C13 122.7(4) . . ?
N2 C12 H12 118.6 . . ?
C13 C12 H12 118.6 . . ?
C14 C13 C12 120.9(3) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C13 C14 C15 116.6(4) . . ?
C13 C14 C17A 124.7(5) . . ?
C15 C14 C17A 118.1(5) . . ?
C13 C14 C17B 118.9(4) . . ?
C15 C14 C17B 122.7(5) . . ?
C17A C14 C17B 21.0(5) . . ?
C16 C15 C14 119.8(4) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
N2 C16 C15 123.1(4) . . ?
N2 C16 H16 118.4 . . ?
C15 C16 H16 118.4 . . ?
C18A C17A C22A 120.0 . . ?
C18A C17A C14 119.3(5) . . ?
C22A C17A C14 119.8(5) . . ?
C19A C18A C17A 120.0 . . ?
C19A C18A H18A 120.0 . . ?
C17A C18A H18A 120.0 . . ?
C18A C19A C20A 120.0 . . ?
C18A C19A H19A 120.0 . . ?
C20A C19A H19A 120.0 . . ?
C19A C20A C21A 120.0 . . ?
C19A C20A H20A 120.0 . . ?
C21A C20A H20A 120.0 . . ?
C22A C21A C20A 120.0 . . ?
C22A C21A H21A 120.0 . . ?
C20A C21A H21A 120.0 . . ?
C21A C22A C17A 120.0 . . ?
C21A C22A H22A 120.0 . . ?
C17A C22A H22A 120.0 . . ?
C18B C17B C22B 120.0 . . ?
C18B C17B C14 126.1(5) . . ?
C22B C17B C14 113.8(5) . . ?
C17B C18B C19B 120.0 . . ?
C17B C18B H18B 120.0 . . ?
C19B C18B H18B 120.0 . . ?
C20B C19B C18B 120.0 . . ?
C20B C19B H19B 120.0 . . ?
C18B C19B H19B 120.0 . . ?
C19B C20B C21B 120.0 . . ?
C19B C20B H20B 120.0 . . ?
C21B C20B H20B 120.0 . . ?
C22B C21B C20B 120.0 . . ?
C22B C21B H21B 120.0 . . ?
C20B C21B H21B 120.0 . . ?
C21B C22B C17B 120.0 . . ?
C21B C22B H22B 120.0 . . ?
C17B C22B H22B 120.0 . . ?
O1 C23 O2 125.6(3) . . ?
O1 C23 C24 118.8(3) . . ?
O2 C23 C24 115.6(3) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O5 C27 O5 125.3(3) 6 . ?
O5 C27 C28 117.36(17) 6 . ?
O5 C27 C28 117.36(17) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O6 C29 O6 125.6(4) . 6 ?
O6 C29 C30 117.2(2) . . ?
O6 C29 C30 117.2(2) 6 . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N3 C32 C31 177.6(11) . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C34 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N4 C34 C33 163.2(18) . . ?
N5 C36 C35 170(2) . . ?
C42 C37 C38 123(5) . . ?
C42 C37 H37 118.3 . . ?
C38 C37 H37 118.3 . . ?
C37 C38 C39 117(4) . . ?
C37 C38 H38 121.4 . . ?
C39 C38 H38 121.4 . . ?
C38 C39 C40 127(4) . . ?
C38 C39 H39 116.5 . . ?
C40 C39 H39 116.5 . . ?
C41 C40 C40 118(2) . 2_655 ?
C41 C40 C39 114(3) . . ?
C40 C40 C39 128(2) 2_655 . ?
C40 C41 C42 115(3) . . ?
C40 C41 H41 122.5 . . ?
C42 C41 H41 122.5 . . ?
C37 C42 C41 122(4) . . ?
C37 C42 H42 118.9 . . ?
C41 C42 H42 118.9 . . ?
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 O7 2.021(2) . ?
Fe1 O3B 2.104(13) 6 ?
Fe1 O3B 2.104(13) . ?
Fe1 O1 2.111(2) . ?
Fe1 O1 2.111(2) 6 ?
Fe1 O3A 2.136(13) 6 ?
Fe1 O3A 2.136(13) . ?
Fe1 N1 2.212(2) . ?
Fe2 O7 1.8442(12) . ?
Fe2 O4B 1.988(10) . ?
Fe2 O2 2.010(2) . ?
Fe2 O6 2.047(3) . ?
Fe2 O5 2.0531(19) . ?
Fe2 O4A 2.070(10) . ?
Fe2 N2 2.228(3) . ?
O1 C23 1.243(4) . ?
O2 C23 1.269(4) . ?
O5 C27 1.250(3) . ?
O3A C25A 1.236(15) . ?
O4A C25A 1.259(13) . ?
C25A C26A 1.511(10) . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
O3B C25B 1.240(15) . ?
O4B C25B 1.287(13) . ?
C25B C26B 1.518(11) . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
O6 C29 1.254(3) . ?
O7 Fe2 1.8442(12) 6 ?
N1 C1 1.3900 . ?
N1 C5 1.3900 . ?
C1 C2 1.3900 . ?
C1 H1 0.9500 . ?
C2 C3 1.3900 . ?
C2 H2 0.9500 . ?
C3 C4 1.3900 . ?
C3 C6 1.544(3) . ?
C4 C5 1.3900 . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.3900 . ?
C6 C11 1.3900 . ?
C7 C8 1.3900 . ?
C7 H7 0.9500 . ?
C8 C9 1.3900 . ?
C8 H8 0.9500 . ?
C9 C10 1.3900 . ?
C9 H9 0.9500 . ?
C10 C11 1.3900 . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
N2 C12 1.337(4) . ?
N2 C16 1.342(5) . ?
C12 C13 1.376(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.369(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.390(6) . ?
C14 C17A 1.477(7) . ?
C14 C17B 1.542(7) . ?
C15 C16 1.376(6) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17A C18A 1.3900 . ?
C17A C22A 1.3900 . ?
C18A C19A 1.3900 . ?
C18A H18A 0.9500 . ?
C19A C20A 1.3900 . ?
C19A H19A 0.9500 . ?
C20A C21A 1.3900 . ?
C20A H20A 0.9500 . ?
C21A C22A 1.3900 . ?
C21A H21A 0.9500 . ?
C22A H22A 0.9500 . ?
C17B C18B 1.3900 . ?
C17B C22B 1.3900 . ?
C18B C19B 1.3900 . ?
C18B H18B 0.9500 . ?
C19B C20B 1.3900 . ?
C19B H19B 0.9500 . ?
C20B C21B 1.3900 . ?
C20B H20B 0.9500 . ?
C21B C22B 1.3900 . ?
C21B H21B 0.9500 . ?
C22B H22B 0.9500 . ?
C23 C24 1.522(6) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C27 O5 1.250(3) 6 ?
C27 C28 1.508(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 O6 1.254(3) 6 ?
C29 C30 1.514(6) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.447(17) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 N3 1.120(10) . ?
C33 C34 1.52(2) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 N4 1.149(15) . ?
C35 C36 1.76(6) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 N5 1.16(2) . ?
C37 C42 1.28(4) . ?
C37 C38 1.36(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.50(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.54(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.41(3) . ?
C40 C40 1.41(5) 2_655 ?
C41 C42 1.77(6) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
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
O7 Fe1 O1 C23 20.8(4) . . . . ?
O3B Fe1 O1 C23 -104(2) 6 . . . ?
O3B Fe1 O1 C23 -70.4(5) . . . . ?
O1 Fe1 O1 C23 114.6(4) 6 . . . ?
O3A Fe1 O1 C23 162.0(16) 6 . . . ?
O3A Fe1 O1 C23 -74.1(5) . . . . ?
N1 Fe1 O1 C23 -158.7(4) . . . . ?
O7 Fe2 O2 C23 -25.8(4) . . . . ?
O4B Fe2 O2 C23 71.0(5) . . . . ?
O6 Fe2 O2 C23 169.7(5) . . . . ?
O5 Fe2 O2 C23 -121.9(4) . . . . ?
O4A Fe2 O2 C23 75.5(5) . . . . ?
N2 Fe2 O2 C23 156.9(4) . . . . ?
O7 Fe2 O5 C27 17.8(3) . . . . ?
O4B Fe2 O5 C27 -123.4(9) . . . . ?
O2 Fe2 O5 C27 115.8(3) . . . . ?
O6 Fe2 O5 C27 -77.4(3) . . . . ?
O4A Fe2 O5 C27 177.6(8) . . . . ?
N2 Fe2 O5 C27 -161.0(3) . . . . ?
O7 Fe1 O3A C25A -24.9(10) . . . . ?
O3B Fe1 O3A C25A -115.3(11) 6 . . . ?
O3B Fe1 O3A C25A -97(3) . . . . ?
O1 Fe1 O3A C25A 68.5(10) . . . . ?
O1 Fe1 O3A C25A 116.2(17) 6 . . . ?
O3A Fe1 O3A C25A -121.4(10) 6 . . . ?
N1 Fe1 O3A C25A 157.0(10) . . . . ?
O7 Fe2 O4A C25A 15.4(10) . . . . ?
O4B Fe2 O4A C25A 83(2) . . . . ?
O2 Fe2 O4A C25A -81.8(10) . . . . ?
O6 Fe2 O4A C25A 112.5(10) . . . . ?
O5 Fe2 O4A C25A -144.1(8) . . . . ?
N2 Fe2 O4A C25A -165.5(10) . . . . ?
Fe1 O3A C25A O4A 4.8(18) . . . . ?
Fe1 O3A C25A C26A -173.5(8) . . . . ?
Fe2 O4A C25A O3A 2.4(18) . . . . ?
Fe2 O4A C25A C26A -179.3(8) . . . . ?
O7 Fe1 O3B C25B -22.7(9) . . . . ?
O3B Fe1 O3B C25B -113.1(9) 6 . . . ?
O1 Fe1 O3B C25B 71.4(9) . . . . ?
O1 Fe1 O3B C25B -147.4(17) 6 . . . ?
O3A Fe1 O3B C25B -117.9(9) 6 . . . ?
O3A Fe1 O3B C25B 86(3) . . . . ?
N1 Fe1 O3B C25B 159.1(9) . . . . ?
O7 Fe2 O4B C25B 22.6(9) . . . . ?
O2 Fe2 O4B C25B -76.8(9) . . . . ?
O6 Fe2 O4B C25B 117.3(9) . . . . ?
O5 Fe2 O4B C25B 163.8(7) . . . . ?
O4A Fe2 O4B C25B -92(2) . . . . ?
N2 Fe2 O4B C25B -159.1(9) . . . . ?
Fe1 O3B C25B O4B -5.2(16) . . . . ?
Fe1 O3B C25B C26B 175.9(6) . . . . ?
Fe2 O4B C25B O3B 7.0(16) . . . . ?
Fe2 O4B C25B C26B -174.1(6) . . . . ?
O7 Fe2 O6 C29 -19.5(4) . . . . ?
O4B Fe2 O6 C29 -114.0(5) . . . . ?
O2 Fe2 O6 C29 145.1(5) . . . . ?
O5 Fe2 O6 C29 76.7(4) . . . . ?
O4A Fe2 O6 C29 -122.4(4) . . . . ?
N2 Fe2 O6 C29 157.9(4) . . . . ?
O4B Fe2 O7 Fe2 128.3(3) . . . 6 ?
O2 Fe2 O7 Fe2 -130.52(16) . . . 6 ?
O6 Fe2 O7 Fe2 45.71(17) . . . 6 ?
O5 Fe2 O7 Fe2 -42.40(17) . . . 6 ?
O4A Fe2 O7 Fe2 144.4(3) . . . 6 ?
N2 Fe2 O7 Fe2 -18(2) . . . 6 ?
O4B Fe2 O7 Fe1 -54.3(3) . . . . ?
O2 Fe2 O7 Fe1 46.93(15) . . . . ?
O6 Fe2 O7 Fe1 -136.84(14) . . . . ?
O5 Fe2 O7 Fe1 135.05(13) . . . . ?
O4A Fe2 O7 Fe1 -38.1(3) . . . . ?
N2 Fe2 O7 Fe1 160(2) . . . . ?
O3B Fe1 O7 Fe2 -53.8(3) 6 . . 6 ?
O3B Fe1 O7 Fe2 -128.6(3) . . . 6 ?
O1 Fe1 O7 Fe2 132.68(14) . . . 6 ?
O1 Fe1 O7 Fe2 44.90(15) 6 . . 6 ?
O3A Fe1 O7 Fe2 -40.0(3) 6 . . 6 ?
O3A Fe1 O7 Fe2 -142.4(3) . . . 6 ?
N1 Fe1 O7 Fe2 -62(4) . . . 6 ?
O3B Fe1 O7 Fe2 128.6(3) 6 . . . ?
O3B Fe1 O7 Fe2 53.8(3) . . . . ?
O1 Fe1 O7 Fe2 -44.90(15) . . . . ?
O1 Fe1 O7 Fe2 -132.68(14) 6 . . . ?
O3A Fe1 O7 Fe2 142.4(3) 6 . . . ?
O3A Fe1 O7 Fe2 40.0(3) . . . . ?
N1 Fe1 O7 Fe2 120(4) . . . . ?
O7 Fe1 N1 C1 172(4) . . . . ?
O3B Fe1 N1 C1 163.6(3) 6 . . . ?
O3B Fe1 N1 C1 -121.6(3) . . . . ?
O1 Fe1 N1 C1 -22.9(2) . . . . ?
O1 Fe1 N1 C1 64.7(2) 6 . . . ?
O3A Fe1 N1 C1 149.7(3) 6 . . . ?
O3A Fe1 N1 C1 -107.6(3) . . . . ?
O7 Fe1 N1 C5 -10(4) . . . . ?
O3B Fe1 N1 C5 -18.7(3) 6 . . . ?
O3B Fe1 N1 C5 56.1(3) . . . . ?
O1 Fe1 N1 C5 154.8(2) . . . . ?
O1 Fe1 N1 C5 -117.5(2) 6 . . . ?
O3A Fe1 N1 C5 -32.6(3) 6 . . . ?
O3A Fe1 N1 C5 70.1(3) . . . . ?
C5 N1 C1 C2 0.0 . . . . ?
Fe1 N1 C1 C2 177.7(4) . . . . ?
N1 C1 C2 C3 0.0 . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C1 C2 C3 C6 163.3(5) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C6 C3 C4 C5 -164.7(5) . . . . ?
C3 C4 C5 N1 0.0 . . . . ?
C1 N1 C5 C4 0.0 . . . . ?
Fe1 N1 C5 C4 -177.7(4) . . . . ?
C4 C3 C6 C7 163.0(3) . . . . ?
C2 C3 C6 C7 -1.1(6) . . . . ?
C4 C3 C6 C11 -25.2(5) . . . . ?
C2 C3 C6 C11 170.7(3) . . . . ?
C11 C6 C7 C8 0.0 . . . . ?
C3 C6 C7 C8 171.9(4) . . . . ?
C6 C7 C8 C9 0.0 . . . . ?
C7 C8 C9 C10 0.0 . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C9 C10 C11 C6 0.0 . . . . ?
C7 C6 C11 C10 0.0 . . . . ?
C3 C6 C11 C10 -171.8(5) . . . . ?
O7 Fe2 N2 C12 19(2) . . . . ?
O4B Fe2 N2 C12 -127.0(4) . . . . ?
O2 Fe2 N2 C12 132.3(3) . . . . ?
O6 Fe2 N2 C12 -44.6(3) . . . . ?
O5 Fe2 N2 C12 44.0(3) . . . . ?
O4A Fe2 N2 C12 -143.2(4) . . . . ?
O7 Fe2 N2 C16 -151(2) . . . . ?
O4B Fe2 N2 C16 63.0(4) . . . . ?
O2 Fe2 N2 C16 -37.7(4) . . . . ?
O6 Fe2 N2 C16 145.4(4) . . . . ?
O5 Fe2 N2 C16 -126.1(4) . . . . ?
O4A Fe2 N2 C16 46.8(4) . . . . ?
C16 N2 C12 C13 1.3(6) . . . . ?
Fe2 N2 C12 C13 -169.1(3) . . . . ?
N2 C12 C13 C14 -0.9(7) . . . . ?
C12 C13 C14 C15 -0.3(8) . . . . ?
C12 C13 C14 C17A -171.1(6) . . . . ?
C12 C13 C14 C17B 165.1(6) . . . . ?
C13 C14 C15 C16 1.1(9) . . . . ?
C17A C14 C15 C16 172.5(6) . . . . ?
C17B C14 C15 C16 -163.7(6) . . . . ?
C12 N2 C16 C15 -0.6(7) . . . . ?
Fe2 N2 C16 C15 169.9(4) . . . . ?
C14 C15 C16 N2 -0.7(9) . . . . ?
C13 C14 C17A C18A 19.3(10) . . . . ?
C15 C14 C17A C18A -151.4(6) . . . . ?
C17B C14 C17A C18A 99.9(17) . . . . ?
C13 C14 C17A C22A -149.5(6) . . . . ?
C15 C14 C17A C22A 39.9(10) . . . . ?
C17B C14 C17A C22A -68.8(15) . . . . ?
C22A C17A C18A C19A 0.0 . . . . ?
C14 C17A C18A C19A -168.7(9) . . . . ?
C17A C18A C19A C20A 0.0 . . . . ?
C18A C19A C20A C21A 0.0 . . . . ?
C19A C20A C21A C22A 0.0 . . . . ?
C20A C21A C22A C17A 0.0 . . . . ?
C18A C17A C22A C21A 0.0 . . . . ?
C14 C17A C22A C21A 168.7(9) . . . . ?
C13 C14 C17B C18B -29.8(10) . . . . ?
C15 C14 C17B C18B 134.7(7) . . . . ?
C17A C14 C17B C18B -142(2) . . . . ?
C13 C14 C17B C22B 147.3(6) . . . . ?
C15 C14 C17B C22B -48.2(8) . . . . ?
C17A C14 C17B C22B 35.3(15) . . . . ?
C22B C17B C18B C19B 0.0 . . . . ?
C14 C17B C18B C19B 176.9(9) . . . . ?
C17B C18B C19B C20B 0.0 . . . . ?
C18B C19B C20B C21B 0.0 . . . . ?
C19B C20B C21B C22B 0.0 . . . . ?
C20B C21B C22B C17B 0.0 . . . . ?
C18B C17B C22B C21B 0.0 . . . . ?
C14 C17B C22B C21B -177.3(8) . . . . ?
Fe1 O1 C23 O2 -1.0(7) . . . . ?
Fe1 O1 C23 C24 -179.2(4) . . . . ?
Fe2 O2 C23 O1 2.6(7) . . . . ?
Fe2 O2 C23 C24 -179.1(4) . . . . ?
Fe2 O5 C27 O5 3.3(6) . . . 6 ?
Fe2 O5 C27 C28 -176.6(3) . . . . ?
Fe2 O6 C29 O6 -2.1(7) . . . 6 ?
Fe2 O6 C29 C30 177.3(3) . . . . ?
C42 C37 C38 C39 14(7) . . . . ?
C37 C38 C39 C40 -8(7) . . . . ?
C38 C39 C40 C41 -2(5) . . . . ?
C38 C39 C40 C40 -174(4) . . . 2_655 ?
C40 C40 C41 C42 179(3) 2_655 . . . ?
C39 C40 C41 C42 6(3) . . . . ?
C38 C37 C42 C41 -11(6) . . . . ?
C40 C41 C42 C37 0(4) . . . . ?
