#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:43:47 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179125 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/87/4308781.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_4308781
loop_
_publ_author_name
'Md. Akhtarul Alam'
'Munirathinum Nethaji'
'Manabendra Ray'
_publ_contact_author_address
;
 Assistant Professor
Department of Chemistry
IIT Guwahati -781039
Guwahaqti, assam, India
;
_publ_contact_author_email       manabray@iitg.ernet.in
_publ_contact_author_fax         '+91 361 2690762'
_publ_contact_author_name
;
 Manabendra Ray
;
_publ_contact_author_phone       '+91 361 2582310'
_publ_section_title
;
Structural Characterization of an Enantiopure Hydroxo-Bridged Binuclear
Iron(III) Complex with Empty One-Dimensional Helical Channels
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1302
_journal_page_last               1308
_journal_paper_doi               10.1021/ic049145n
_journal_volume                  44
_journal_year                    2005
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C28 H32 Fe2 N6 O11'
_chemical_formula_sum            'C28 H32 Fe2 N6 O11'
_chemical_formula_weight         740.30
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           170
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 65'
_symmetry_space_group_name_H-M   'P 65'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             'Mar 01 12:31:03 2004'
_audit_creation_method           'PLATON <TABLE ACC> option'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   13.151(4)
_cell_length_b                   13.151(4)
_cell_length_c                   36.56(2)
_cell_measurement_reflns_used    650
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.24
_cell_measurement_theta_min      1.79
_cell_volume                     5476(4)
_computing_cell_refinement       'Bruker smart apex ccd'
_computing_data_collection       'Bruker smart apex ccd'
_computing_data_reduction        'Bruker saint'
_computing_molecular_graphics    ORTEP-III
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  Shelx-97
_computing_structure_solution    Shelxs-97
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.3
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 27.24
_diffrn_measurement_device_type  'Bruker smart apex ccd'
_diffrn_measurement_method       omega-phi
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine focus sealed tube'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_sigmaI/netI    0.0206
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            56517
_diffrn_reflns_reduction_process
;
 ?
;
_diffrn_reflns_theta_full        0.977
_diffrn_reflns_theta_max         27.24
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.851
_exptl_absorpt_correction_T_max  0.7542
_exptl_absorpt_correction_T_min  0.7262
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick,1997)'
_exptl_crystal_colour            ' dark blue'
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       'square pyramidal'
_exptl_crystal_F_000             2232
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.677
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.112
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.014(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.199
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     470
_refine_ls_number_reflns         7816
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.199
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0416
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0858P)²+0.1585P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1191
_refine_ls_wR_factor_ref         0.1235
_reflns_number_gt                7220
_reflns_number_total             7816
_reflns_threshold_expression     >2Sigma(I)
_cod_data_source_file            ic049145nsi20040630_062140.cif
_cod_data_source_block           mn3_m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value ' multi-scan' changed
to 'multi-scan' 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               4308781
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x-y,x,5/6+z
-y,x-y,2/3+z
-x,-y,1/2+z
-x+y,-x,1/3+z
y,-x+y,1/6+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 0.57365(4) 0.61519(4) 0.060562(11) 0.03766(12) Uani 1 1 d . . .
Fe2 Fe 0.52889(4) 0.81711(3) 0.009794(10) 0.03522(11) Uani 1 1 d . . .
O1 O 0.6278(2) 0.7639(2) 0.03397(6) 0.0425(4) Uani 1 1 d . . .
H1 H 0.7085 0.8142 0.0327 0.051 Uiso 1 1 calc R . .
O2 O 0.4840(2) 0.8635(2) 0.05470(6) 0.0461(5) Uani 1 1 d . . .
O3 O 0.5466(2) 0.5220(2) 0.01602(6) 0.0467(5) Uani 1 1 d . . .
O4 O 0.4065(2) 0.5774(2) 0.06160(7) 0.0480(5) Uani 1 1 d . . .
O5 O 0.3785(2) 0.65860(19) 0.01150(6) 0.0440(5) Uani 1 1 d . . .
O6 O 0.6717(2) 0.9761(2) 0.00011(6) 0.0476(5) Uani 1 1 d . . .
O7 O 0.7550(3) 1.1164(4) -0.04141(12) 0.1072(16) Uani 1 1 d . . .
O8 O 0.7359(2) 0.6419(2) 0.06833(7) 0.0486(5) Uani 1 1 d . . .
O9 O 0.8498(3) 0.6021(3) 0.10345(9) 0.0698(8) Uani 1 1 d . . .
O1O O 0.9747(8) 1.3209(8) -0.0270(3) 0.109(2) Uiso 0.60 1 d P . .
O11 O 0.8687(16) 0.8903(15) 0.0472(5) 0.143(5) Uiso 0.40 1 d P . .
N1 N 0.4577(2) 0.9143(2) -0.01990(7) 0.0371(5) Uani 1 1 d . . .
N2 N 0.5493(3) 0.7684(2) -0.04444(7) 0.0438(6) Uani 1 1 d . . .
N3 N 0.5865(4) 0.6737(3) -0.08727(9) 0.0598(8) Uani 1 1 d . . .
N4 N 0.5844(3) 0.6844(3) 0.11418(7) 0.0471(6) Uani 1 1 d . . .
N5 N 0.5786(4) 0.7980(3) 0.15686(9) 0.0639(9) Uani 1 1 d . . .
H5 H 0.5696 0.8515 0.1674 0.077 Uiso 1 1 calc R . .
N6 N 0.5388(3) 0.4562(3) 0.09182(8) 0.0457(6) Uani 1 1 d . . .
C1 C 0.3763(3) 0.8537(3) 0.05842(9) 0.0432(7) Uani 1 1 d . . .
C2 C 0.2988(5) 0.7856(4) 0.08579(13) 0.0700(12) Uani 1 1 d . . .
H2 H 0.3196 0.7454 0.1023 0.084 Uiso 1 1 calc R . .
C3 C 0.1885(5) 0.7781(5) 0.08839(18) 0.0895(18) Uani 1 1 d . . .
H3 H 0.1360 0.7320 0.1065 0.107 Uiso 1 1 calc R . .
C4 C 0.1579(4) 0.8384(5) 0.06437(15) 0.0758(13) Uani 1 1 d . . .
H4 H 0.0849 0.8332 0.0662 0.091 Uiso 1 1 calc R . .
C5 C 0.2357(4) 0.9065(4) 0.03762(13) 0.0653(10) Uani 1 1 d . . .
H5A H 0.2149 0.9477 0.0215 0.078 Uiso 1 1 calc R . .
C6 C 0.3441(3) 0.9147(3) 0.03425(10) 0.0457(7) Uani 1 1 d . . .
C7 C 0.4291(4) 0.9869(3) 0.00527(10) 0.0457(7) Uani 1 1 d . . .
C8 C 0.4504(3) 0.4148(3) 0.01356(11) 0.0496(7) Uani 1 1 d . . .
C9 C 0.3672(4) 0.3866(4) -0.01455(12) 0.0634(10) Uani 1 1 d . . .
H9 H 0.3796 0.4429 -0.0321 0.076 Uiso 1 1 calc R . .
C10 C 0.2704(5) 0.2803(5) -0.01663(17) 0.0815(14) Uani 1 1 d . . .
H10 H 0.2175 0.2640 -0.0356 0.098 Uiso 1 1 calc R . .
C11 C 0.2485(5) 0.1946(5) 0.00918(19) 0.0926(17) Uani 1 1 d . . .
H11 H 0.1796 0.1222 0.0083 0.111 Uiso 1 1 calc R . .
C12 C 0.3338(6) 0.2192(4) 0.03735(18) 0.0840(15) Uani 1 1 d . . .
C13 C 0.4320(4) 0.3285(3) 0.03913(12) 0.0592(9) Uani 1 1 d . . .
C14 C 0.5256(4) 0.3594(3) 0.06769(13) 0.0619(10) Uani 1 1 d . . .
H14A H 0.5056 0.2906 0.0825 0.074 Uiso 1 1 calc R . .
H14B H 0.5999 0.3828 0.0557 0.074 Uiso 1 1 calc R . .
C15 C 0.6087(4) 0.7219(4) 0.17406(11) 0.0584(9) Uani 1 1 d . . .
C16 C 0.5662(5) 0.7732(4) 0.12145(10) 0.0610(10) Uani 1 1 d . . .
C17 C 0.6115(3) 0.6526(3) 0.14751(9) 0.0456(7) Uani 1 1 d . . .
C18 C 0.6300(4) 0.5507(3) 0.15162(10) 0.0541(8) Uani 1 1 d . . .
H18A H 0.5644 0.4900 0.1652 0.065 Uiso 1 1 calc R . .
H18B H 0.7002 0.5751 0.1661 0.065 Uiso 1 1 calc R . .
C19 C 0.5681(4) 0.6800(3) -0.05132(9) 0.0508(8) Uani 1 1 d . . .
C20 C 0.5786(5) 0.7619(5) -0.10336(13) 0.0621(15) Uani 1 1 d . . .
C21 C 0.5560(3) 0.8200(3) -0.07805(9) 0.0453(7) Uani 1 1 d . . .
C22 C 0.5389(4) 0.9241(3) -0.08223(9) 0.0480(8) Uani 1 1 d . . .
C23 C 0.3421(3) 0.5827(3) 0.03653(10) 0.0426(6) Uani 1 1 d . . .
C24 C 0.2151(3) 0.4950(4) 0.03847(14) 0.0682(12) Uani 1 1 d . . .
H24A H 0.2008 0.4435 0.0588 0.102 Uiso 1 1 calc R . .
H24B H 0.1912 0.4501 0.0163 0.102 Uiso 1 1 calc R . .
H24C H 0.1712 0.5348 0.0416 0.102 Uiso 1 1 calc R . .
C25 C 0.6426(3) 0.4966(3) 0.11555(9) 0.0480(7) Uani 1 1 d . . .
C26 C 0.7527(3) 0.5858(3) 0.09455(9) 0.0484(7) Uani 1 1 d . . .
C27 C 0.5502(3) 0.9889(3) -0.04620(9) 0.0438(7) Uani 1 1 d . . .
C28 C 0.6699(3) 1.0328(3) -0.02788(10) 0.0538(9) Uani 1 1 d . . .
H1N H 0.394(3) 0.868(3) -0.0343(11) 0.037(9) Uiso 1 1 d . . .
H3N H 0.615(4) 0.619(4) -0.1002(14) 0.059(11) Uiso 1 1 d . . .
H6N H 0.467(4) 0.416(4) 0.1039(13) 0.048(10) Uiso 1 1 d . . .
H7A H 0.496(4) 1.036(3) 0.0149(11) 0.040(9) Uiso 1 1 d . . .
H7B H 0.396(3) 1.037(3) -0.0081(9) 0.029(8) Uiso 1 1 d . . .
H12 H 0.335(6) 0.150(6) 0.0532(19) 0.097(18) Uiso 1 1 d . . .
H15 H 0.615(4) 0.702(4) 0.2016(15) 0.069(14) Uiso 1 1 d . . .
H16 H 0.531(4) 0.802(4) 0.1017(13) 0.051(12) Uiso 1 1 d . . .
H19 H 0.582(3) 0.620(3) -0.0301(13) 0.044(11) Uiso 1 1 d . . .
H20 H 0.594(3) 0.772(3) -0.1144(11) 0.011(9) Uiso 1 1 d . . .
H22A H 0.458(5) 0.898(5) -0.0885(15) 0.073(15) Uiso 1 1 d . . .
H22B H 0.607(4) 0.988(4) -0.0959(12) 0.050(10) Uiso 1 1 d . . .
H25 H 0.639(4) 0.422(4) 0.1223(12) 0.049(10) Uiso 1 1 d . . .
H27 H 0.552(3) 1.040(4) -0.0528(11) 0.039(10) Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 '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'
Fe Fe 0.3463 0.8444 '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'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
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
O3 Fe1 O1 94.20(10) . . ?
O3 Fe1 O4 91.56(11) . . ?
O1 Fe1 O4 93.59(10) . . ?
O3 Fe1 O8 94.11(10) . . ?
O1 Fe1 O8 94.10(10) . . ?
O4 Fe1 O8 170.07(10) . . ?
O3 Fe1 N4 168.88(11) . . ?
O1 Fe1 N4 96.64(11) . . ?
O4 Fe1 N4 85.32(12) . . ?
O8 Fe1 N4 87.57(11) . . ?
O3 Fe1 N6 87.20(11) . . ?
O1 Fe1 N6 172.07(11) . . ?
O4 Fe1 N6 94.17(11) . . ?
O8 Fe1 N6 78.00(11) . . ?
N4 Fe1 N6 82.39(11) . . ?
O2 Fe2 O1 95.21(10) . . ?
O2 Fe2 O6 95.39(10) . . ?
O1 Fe2 O6 90.53(10) . . ?
O2 Fe2 O5 90.21(11) . . ?
O1 Fe2 O5 95.66(9) . . ?
O6 Fe2 O5 171.25(9) . . ?
O2 Fe2 N2 168.36(11) . . ?
O1 Fe2 N2 96.04(11) . . ?
O6 Fe2 N2 87.51(10) . . ?
O5 Fe2 N2 85.70(10) . . ?
O2 Fe2 N1 87.14(10) . . ?
O1 Fe2 N1 166.56(9) . . ?
O6 Fe2 N1 76.07(10) . . ?
O5 Fe2 N1 97.56(9) . . ?
N2 Fe2 N1 82.61(10) . . ?
Fe2 O1 Fe1 126.83(12) . . ?
Fe2 O1 H1 116.6 . . ?
Fe1 O1 H1 116.6 . . ?
C1 O2 Fe2 121.2(2) . . ?
C8 O3 Fe1 119.5(2) . . ?
C23 O4 Fe1 130.7(2) . . ?
C23 O5 Fe2 128.6(2) . . ?
C28 O6 Fe2 117.8(2) . . ?
C26 O8 Fe1 118.4(2) . . ?
C27 N1 C7 111.2(2) . . ?
C27 N1 Fe2 104.9(2) . . ?
C7 N1 Fe2 112.31(19) . . ?
C27 N1 H1N 104(2) . . ?
C7 N1 H1N 110(2) . . ?
Fe2 N1 H1N 114(2) . . ?
C19 N2 C21 105.5(3) . . ?
C19 N2 Fe2 122.9(2) . . ?
C21 N2 Fe2 131.4(2) . . ?
C19 N3 C20 106.2(3) . . ?
C19 N3 H3N 127(3) . . ?
C20 N3 H3N 126(3) . . ?
C16 N4 C17 105.9(3) . . ?
C16 N4 Fe1 123.7(2) . . ?
C17 N4 Fe1 130.4(2) . . ?
C16 N5 C15 107.9(3) . . ?
C16 N5 H5 126.1 . . ?
C15 N5 H5 126.1 . . ?
C25 N6 C14 110.4(3) . . ?
C25 N6 Fe1 104.2(2) . . ?
C14 N6 Fe1 112.4(2) . . ?
C25 N6 H6N 115(3) . . ?
C14 N6 H6N 99(3) . . ?
Fe1 N6 H6N 116(3) . . ?
O2 C1 C2 121.8(3) . . ?
O2 C1 C6 118.8(3) . . ?
C2 C1 C6 119.4(4) . . ?
C1 C2 C3 119.5(5) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C4 C3 C2 120.4(4) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 119.6(5) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C4 C5 C6 121.2(5) . . ?
C4 C5 H5A 119.4 . . ?
C6 C5 H5A 119.4 . . ?
C5 C6 C1 119.8(4) . . ?
C5 C6 C7 122.1(4) . . ?
C1 C6 C7 118.1(3) . . ?
C6 C7 N1 112.2(3) . . ?
C6 C7 H7A 110(3) . . ?
N1 C7 H7A 103(3) . . ?
C6 C7 H7B 108.1(18) . . ?
N1 C7 H7B 114.8(18) . . ?
H7A C7 H7B 108(3) . . ?
O3 C8 C13 119.8(3) . . ?
O3 C8 C9 121.6(4) . . ?
C13 C8 C9 118.6(4) . . ?
C10 C9 C8 121.5(5) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C9 C10 C11 120.8(5) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C10 C11 C12 118.9(5) . . ?
C10 C11 H11 120.5 . . ?
C12 C11 H11 120.5 . . ?
C13 C12 C11 119.4(5) . . ?
C13 C12 H12 117(3) . . ?
C11 C12 H12 122(4) . . ?
C12 C13 C8 120.7(4) . . ?
C12 C13 C14 122.0(4) . . ?
C8 C13 C14 117.3(4) . . ?
N6 C14 C13 111.8(3) . . ?
N6 C14 H14A 109.2 . . ?
C13 C14 H14A 109.2 . . ?
N6 C14 H14B 109.2 . . ?
C13 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C17 C15 N5 105.9(3) . . ?
C17 C15 H15 119(3) . . ?
N5 C15 H15 134(3) . . ?
N5 C16 N4 111.0(3) . . ?
N5 C16 H16 128(3) . . ?
N4 C16 H16 120(3) . . ?
C15 C17 N4 109.4(3) . . ?
C15 C17 C18 127.6(3) . . ?
N4 C17 C18 122.8(3) . . ?
C17 C18 C25 115.6(3) . . ?
C17 C18 H18A 108.4 . . ?
C25 C18 H18A 108.4 . . ?
C17 C18 H18B 108.4 . . ?
C25 C18 H18B 108.4 . . ?
H18A C18 H18B 107.4 . . ?
N2 C19 N3 110.9(3) . . ?
N2 C19 H19 128(2) . . ?
N3 C19 H19 120(2) . . ?
C21 C20 N3 109.0(4) . . ?
C21 C20 H20 132(5) . . ?
N3 C20 H20 116(5) . . ?
C20 C21 N2 108.4(3) . . ?
C20 C21 C22 129.3(4) . . ?
N2 C21 C22 122.3(3) . . ?
C21 C22 C27 113.7(3) . . ?
C21 C22 H22A 110(3) . . ?
C27 C22 H22A 101(3) . . ?
C21 C22 H22B 110(2) . . ?
C27 C22 H22B 99(2) . . ?
H22A C22 H22B 123(4) . . ?
O5 C23 O4 124.6(3) . . ?
O5 C23 C24 119.0(3) . . ?
O4 C23 C24 116.4(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 . . ?
N6 C25 C26 109.3(3) . . ?
N6 C25 C18 112.0(3) . . ?
C26 C25 C18 110.6(3) . . ?
N6 C25 H25 102(2) . . ?
C26 C25 H25 116(2) . . ?
C18 C25 H25 106(2) . . ?
O9 C26 O8 123.8(4) . . ?
O9 C26 C25 120.1(3) . . ?
O8 C26 C25 116.1(3) . . ?
N1 C27 C28 108.4(3) . . ?
N1 C27 C22 111.8(3) . . ?
C28 C27 C22 112.4(3) . . ?
N1 C27 H27 119(3) . . ?
C28 C27 H27 105(3) . . ?
C22 C27 H27 100(3) . . ?
O7 C28 O6 125.4(4) . . ?
O7 C28 C27 118.1(4) . . ?
O6 C28 C27 116.5(3) . . ?
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 O3 1.961(2) . ?
Fe1 O1 1.971(2) . ?
Fe1 O4 1.997(2) . ?
Fe1 O8 2.001(2) . ?
Fe1 N4 2.136(3) . ?
Fe1 N6 2.220(3) . ?
Fe2 O2 1.943(2) . ?
Fe2 O1 1.968(2) . ?
Fe2 O6 2.024(2) . ?
Fe2 O5 2.034(2) . ?
Fe2 N2 2.141(3) . ?
Fe2 N1 2.211(3) . ?
O1 H1 0.9300 . ?
O2 C1 1.364(4) . ?
O3 C8 1.346(5) . ?
O4 C23 1.273(4) . ?
O5 C23 1.260(4) . ?
O6 C28 1.274(5) . ?
O7 C28 1.214(5) . ?
O8 C26 1.294(4) . ?
O9 C26 1.228(5) . ?
N1 C27 1.475(4) . ?
N1 C7 1.502(4) . ?
N1 H1N 0.91(4) . ?
N2 C19 1.327(5) . ?
N2 C21 1.385(4) . ?
N3 C19 1.346(5) . ?
N3 C20 1.350(6) . ?
N3 H3N 1.08(5) . ?
N4 C16 1.330(5) . ?
N4 C17 1.391(4) . ?
N5 C16 1.325(5) . ?
N5 C15 1.397(5) . ?
N5 H5 0.8600 . ?
N6 C25 1.473(5) . ?
N6 C14 1.486(5) . ?
N6 H6N 0.93(4) . ?
C1 C2 1.389(5) . ?
C1 C6 1.395(5) . ?
C2 C3 1.407(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.372(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.374(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.380(6) . ?
C5 H5A 0.9300 . ?
C6 C7 1.487(5) . ?
C7 H7A 0.86(4) . ?
C7 H7B 1.08(3) . ?
C8 C13 1.394(6) . ?
C8 C9 1.409(6) . ?
C9 C10 1.341(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.385(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.436(9) . ?
C11 H11 0.9300 . ?
C12 C13 1.372(7) . ?
C12 H12 1.09(7) . ?
C13 C14 1.507(6) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C17 1.344(5) . ?
C15 H15 1.05(5) . ?
C16 H16 1.03(5) . ?
C17 C18 1.485(5) . ?
C18 C25 1.546(5) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19 1.18(4) . ?
C20 C21 1.325(6) . ?
C20 H20 0.44(4) . ?
C21 C22 1.503(5) . ?
C22 C27 1.535(5) . ?
C22 H22A 0.97(6) . ?
C22 H22B 1.01(4) . ?
C23 C24 1.483(5) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.537(5) . ?
C25 H25 0.99(4) . ?
C27 C28 1.533(5) . ?
C27 H27 0.70(4) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1N O9 0.92(4) 2.10(4) 2.918(6) 148(3) 2_554 yes
N3 H3N O2 1.07(5) 1.86(5) 2.890(5) 159(4) 2_654 yes
N3 H3N O6 1.07(5) 2.60(5) 3.240(5) 118(3) 2_654 yes
N5 H5 O3 0.8604 2.0930 2.937(6) 166.65 6_565 yes
N6 H6N O1O 0.93(5) 2.12(5) 3.035(13) 169(4) 6_455 yes
C16 H16 O2 1.03(5) 2.12(5) 3.133(6) 169(5) 1_555 yes
C19 H19 O3 1.18(4) 2.03(4) 3.142(5) 155(3) 1_555 yes
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
O2 Fe2 O1 Fe1 77.31(16) . . . . ?
O6 Fe2 O1 Fe1 172.76(15) . . . . ?
O5 Fe2 O1 Fe1 -13.43(16) . . . . ?
N2 Fe2 O1 Fe1 -99.68(16) . . . . ?
N1 Fe2 O1 Fe1 176.9(3) . . . . ?
O3 Fe1 O1 Fe2 79.89(16) . . . . ?
O4 Fe1 O1 Fe2 -11.94(16) . . . . ?
O8 Fe1 O1 Fe2 174.33(15) . . . . ?
N4 Fe1 O1 Fe2 -97.65(16) . . . . ?
N6 Fe1 O1 Fe2 180(100) . . . . ?
O1 Fe2 O2 C1 -147.0(2) . . . . ?
O6 Fe2 O2 C1 121.9(2) . . . . ?
O5 Fe2 O2 C1 -51.3(2) . . . . ?
N2 Fe2 O2 C1 18.0(6) . . . . ?
N1 Fe2 O2 C1 46.2(2) . . . . ?
O1 Fe1 O3 C8 -138.9(2) . . . . ?
O4 Fe1 O3 C8 -45.2(2) . . . . ?
O8 Fe1 O3 C8 126.7(2) . . . . ?
N4 Fe1 O3 C8 28.3(7) . . . . ?
N6 Fe1 O3 C8 48.9(3) . . . . ?
O3 Fe1 O4 C23 -48.8(3) . . . . ?
O1 Fe1 O4 C23 45.5(3) . . . . ?
O8 Fe1 O4 C23 -173.7(5) . . . . ?
N4 Fe1 O4 C23 141.9(3) . . . . ?
N6 Fe1 O4 C23 -136.1(3) . . . . ?
O2 Fe2 O5 C23 -57.3(3) . . . . ?
O1 Fe2 O5 C23 37.9(3) . . . . ?
O6 Fe2 O5 C23 172.8(6) . . . . ?
N2 Fe2 O5 C23 133.6(3) . . . . ?
N1 Fe2 O5 C23 -144.5(3) . . . . ?
O2 Fe2 O6 C28 -113.7(3) . . . . ?
O1 Fe2 O6 C28 151.1(3) . . . . ?
O5 Fe2 O6 C28 15.9(8) . . . . ?
N2 Fe2 O6 C28 55.0(3) . . . . ?
N1 Fe2 O6 C28 -28.0(3) . . . . ?
O3 Fe1 O8 C26 -106.8(3) . . . . ?
O1 Fe1 O8 C26 158.7(3) . . . . ?
O4 Fe1 O8 C26 17.9(8) . . . . ?
N4 Fe1 O8 C26 62.2(3) . . . . ?
N6 Fe1 O8 C26 -20.6(3) . . . . ?
O2 Fe2 N1 C27 131.1(2) . . . . ?
O1 Fe2 N1 C27 30.6(5) . . . . ?
O6 Fe2 N1 C27 34.79(19) . . . . ?
O5 Fe2 N1 C27 -139.10(19) . . . . ?
N2 Fe2 N1 C27 -54.5(2) . . . . ?
O2 Fe2 N1 C7 10.1(2) . . . . ?
O1 Fe2 N1 C7 -90.4(5) . . . . ?
O6 Fe2 N1 C7 -86.2(2) . . . . ?
O5 Fe2 N1 C7 99.9(2) . . . . ?
N2 Fe2 N1 C7 -175.4(2) . . . . ?
O2 Fe2 N2 C19 -135.8(5) . . . . ?
O1 Fe2 N2 C19 29.2(3) . . . . ?
O6 Fe2 N2 C19 119.5(3) . . . . ?
O5 Fe2 N2 C19 -66.1(3) . . . . ?
N1 Fe2 N2 C19 -164.3(3) . . . . ?
O2 Fe2 N2 C21 49.9(7) . . . . ?
O1 Fe2 N2 C21 -145.1(3) . . . . ?
O6 Fe2 N2 C21 -54.9(3) . . . . ?
O5 Fe2 N2 C21 119.6(3) . . . . ?
N1 Fe2 N2 C21 21.4(3) . . . . ?
O3 Fe1 N4 C16 -135.3(5) . . . . ?
O1 Fe1 N4 C16 31.8(4) . . . . ?
O4 Fe1 N4 C16 -61.3(4) . . . . ?
O8 Fe1 N4 C16 125.7(4) . . . . ?
N6 Fe1 N4 C16 -156.1(4) . . . . ?
O3 Fe1 N4 C17 45.7(8) . . . . ?
O1 Fe1 N4 C17 -147.1(3) . . . . ?
O4 Fe1 N4 C17 119.8(4) . . . . ?
O8 Fe1 N4 C17 -53.3(3) . . . . ?
N6 Fe1 N4 C17 24.9(3) . . . . ?
O3 Fe1 N6 C25 126.2(2) . . . . ?
O1 Fe1 N6 C25 25.8(9) . . . . ?
O4 Fe1 N6 C25 -142.4(2) . . . . ?
O8 Fe1 N6 C25 31.4(2) . . . . ?
N4 Fe1 N6 C25 -57.7(2) . . . . ?
O3 Fe1 N6 C14 6.6(3) . . . . ?
O1 Fe1 N6 C14 -93.8(8) . . . . ?
O4 Fe1 N6 C14 98.0(3) . . . . ?
O8 Fe1 N6 C14 -88.2(3) . . . . ?
N4 Fe1 N6 C14 -177.3(3) . . . . ?
Fe2 O2 C1 C2 120.9(3) . . . . ?
Fe2 O2 C1 C6 -59.8(3) . . . . ?
O2 C1 C2 C3 -179.8(4) . . . . ?
C6 C1 C2 C3 0.9(6) . . . . ?
C1 C2 C3 C4 -0.7(8) . . . . ?
C2 C3 C4 C5 0.0(8) . . . . ?
C3 C4 C5 C6 0.5(7) . . . . ?
C4 C5 C6 C1 -0.3(6) . . . . ?
C4 C5 C6 C7 179.3(4) . . . . ?
O2 C1 C6 C5 -179.7(3) . . . . ?
C2 C1 C6 C5 -0.4(5) . . . . ?
O2 C1 C6 C7 0.6(4) . . . . ?
C2 C1 C6 C7 179.9(3) . . . . ?
C5 C6 C7 N1 -119.0(4) . . . . ?
C1 C6 C7 N1 60.7(4) . . . . ?
C27 N1 C7 C6 -174.6(3) . . . . ?
Fe2 N1 C7 C6 -57.4(3) . . . . ?
Fe1 O3 C8 C13 -59.0(4) . . . . ?
Fe1 O3 C8 C9 121.4(3) . . . . ?
O3 C8 C9 C10 -178.9(4) . . . . ?
C13 C8 C9 C10 1.5(6) . . . . ?
C8 C9 C10 C11 0.6(8) . . . . ?
C9 C10 C11 C12 -2.9(9) . . . . ?
C10 C11 C12 C13 3.2(9) . . . . ?
C11 C12 C13 C8 -1.1(8) . . . . ?
C11 C12 C13 C14 -179.2(5) . . . . ?
O3 C8 C13 C12 179.2(4) . . . . ?
C9 C8 C13 C12 -1.2(6) . . . . ?
O3 C8 C13 C14 -2.6(5) . . . . ?
C9 C8 C13 C14 176.9(4) . . . . ?
C25 N6 C14 C13 -171.2(3) . . . . ?
Fe1 N6 C14 C13 -55.3(4) . . . . ?
C12 C13 C14 N6 -118.4(5) . . . . ?
C8 C13 C14 N6 63.5(5) . . . . ?
C16 N5 C15 C17 -0.7(6) . . . . ?
C15 N5 C16 N4 1.0(6) . . . . ?
C17 N4 C16 N5 -0.8(5) . . . . ?
Fe1 N4 C16 N5 -179.9(3) . . . . ?
N5 C15 C17 N4 0.3(5) . . . . ?
N5 C15 C17 C18 -174.9(4) . . . . ?
C16 N4 C17 C15 0.3(5) . . . . ?
Fe1 N4 C17 C15 179.4(3) . . . . ?
C16 N4 C17 C18 175.7(4) . . . . ?
Fe1 N4 C17 C18 -5.2(6) . . . . ?
C15 C17 C18 C25 -173.4(4) . . . . ?
N4 C17 C18 C25 12.1(6) . . . . ?
C21 N2 C19 N3 0.2(5) . . . . ?
Fe2 N2 C19 N3 -175.4(3) . . . . ?
C20 N3 C19 N2 -0.1(5) . . . . ?
C19 N3 C20 C21 -0.1(6) . . . . ?
N3 C20 C21 N2 0.2(6) . . . . ?
N3 C20 C21 C22 -179.7(4) . . . . ?
C19 N2 C21 C20 -0.3(5) . . . . ?
Fe2 N2 C21 C20 174.8(3) . . . . ?
C19 N2 C21 C22 179.6(4) . . . . ?
Fe2 N2 C21 C22 -5.3(5) . . . . ?
C20 C21 C22 C27 -162.9(5) . . . . ?
N2 C21 C22 C27 17.1(5) . . . . ?
Fe2 O5 C23 O4 -19.0(5) . . . . ?
Fe2 O5 C23 C24 158.5(3) . . . . ?
Fe1 O4 C23 O5 -34.4(5) . . . . ?
Fe1 O4 C23 C24 148.1(3) . . . . ?
C14 N6 C25 C26 83.7(4) . . . . ?
Fe1 N6 C25 C26 -37.2(3) . . . . ?
C14 N6 C25 C18 -153.3(3) . . . . ?
Fe1 N6 C25 C18 85.7(3) . . . . ?
C17 C18 C25 N6 -58.5(4) . . . . ?
C17 C18 C25 C26 63.7(4) . . . . ?
Fe1 O8 C26 O9 -174.4(3) . . . . ?
Fe1 O8 C26 C25 4.2(4) . . . . ?
N6 C25 C26 O9 -156.2(3) . . . . ?
C18 C25 C26 O9 79.9(4) . . . . ?
N6 C25 C26 O8 25.1(4) . . . . ?
C18 C25 C26 O8 -98.7(4) . . . . ?
C7 N1 C27 C28 84.4(3) . . . . ?
Fe2 N1 C27 C28 -37.2(3) . . . . ?
C7 N1 C27 C22 -151.1(3) . . . . ?
Fe2 N1 C27 C22 87.2(3) . . . . ?
C21 C22 C27 N1 -64.1(4) . . . . ?
C21 C22 C27 C28 58.1(4) . . . . ?
Fe2 O6 C28 O7 -164.5(5) . . . . ?
Fe2 O6 C28 C27 13.8(4) . . . . ?
N1 C27 C28 O7 -162.8(4) . . . . ?
C22 C27 C28 O7 73.1(5) . . . . ?
N1 C27 C28 O6 18.7(4) . . . . ?
C22 C27 C28 O6 -105.4(4) . . . . ?
