#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:43:47 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179125 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/87/4308783.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_4308783
loop_
_publ_author_name
'Md. Akhtarul Alam'
'Munirathinum Nethaji'
'Manabendra Ray'
_publ_contact_author_address
'Department of Chemistry, IIT Guwahati, Guwahati -781039, India'
_publ_contact_author_email       manabray@iitg.ernet.in
_publ_contact_author_name        'Manabendra Ray'
_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_formula_moiety         'C28 H32 Fe2 I2 N6 O10'
_chemical_formula_sum            'C28 H32 Fe2 I2 N6 O10'
_chemical_formula_weight         978.10
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           169
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 61'
_symmetry_space_group_name_H-M   'P 61'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   13.2725(10)
_cell_length_b                   13.2725(10)
_cell_length_c                   36.032(6)
_cell_measurement_reflns_used    456
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.02
_cell_measurement_theta_min      1.77
_cell_volume                     5497.0(11)
_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  'WINGX V1.64.05'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.3
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_sigmaI/netI    0.0669
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            31369
_diffrn_reflns_theta_full        28.02
_diffrn_reflns_theta_max         28.02
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    2.535
_exptl_absorpt_correction_T_max  0.3938
_exptl_absorpt_correction_T_min  0.3654
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, (SHELDRICK,1997)'
_exptl_crystal_colour            PURPLE
_exptl_crystal_density_diffrn    1.773
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PRISM
_exptl_crystal_F_000             2880
_exptl_crystal_size_max          0.356
_exptl_crystal_size_mid          0.354
_exptl_crystal_size_min          0.286
_refine_diff_density_max         1.733
_refine_diff_density_min         -3.350
_refine_diff_density_rms         0.210
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.188
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     434
_refine_ls_number_reflns         8460
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.188
_refine_ls_R_factor_all          0.1431
_refine_ls_R_factor_gt           0.1069
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2854
_refine_ls_wR_factor_ref         0.3172
_reflns_number_gt                5999
_reflns_number_total             8460
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049145nsi20041013_094910.cif
_cod_data_source_block           ray1_m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'TRIGONAL' changed to 'trigonal' 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               4308783
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'x-y, x, z+1/6'
'y, -x+y, z+5/6'
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 0.71013(11) 0.18519(11) 0.36111(5) 0.0279(3) Uani 1 1 d . . .
Fe2 Fe 0.95588(11) 0.38683(12) 0.41249(5) 0.0308(3) Uani 1 1 d . . .
I1 I 1.0141(2) 0.1138(2) 0.44963(17) 0.252(3) Uani 1 1 d . . .
I2 I 0.9009(2) -0.1084(2) 0.46485(18) 0.277(3) Uani 1 1 d . . .
O1 O 0.8624(7) 0.2373(7) 0.38545(19) 0.0390(16) Uani 1 1 d . . .
O2 O 1.0223(7) 0.4798(7) 0.36775(19) 0.0400(17) Uani 1 1 d . . .
O3 O 0.6225(7) 0.1379(7) 0.40664(17) 0.0378(17) Uani 1 1 d . . .
O4 O 0.7176(7) 0.3400(7) 0.36304(17) 0.0353(15) Uani 1 1 d . . .
O5 O 0.8265(7) 0.4213(7) 0.4138(2) 0.0398(17) Uani 1 1 d . . .
O6 O 1.0929(7) 0.3618(6) 0.42057(19) 0.0384(17) Uani 1 1 d . . .
O7 O 1.2456(8) 0.4053(10) 0.4553(2) 0.060(2) Uani 1 1 d . . .
O8 O 0.6942(7) 0.0289(6) 0.35158(16) 0.0318(15) Uani 1 1 d . . .
O9 O 0.6275(12) -0.1183(10) 0.3126(3) 0.077(3) Uani 1 1 d . . .
O10 O 0.655(3) 0.688(2) 0.3282(6) 0.169(11) Uani 1 1 d . . .
N1 N 1.0776(8) 0.5416(9) 0.4435(2) 0.042(2) Uani 1 1 d . . .
H1 H 1.0361 0.5644 0.4578 0.051 Uiso 1 1 calc R . .
N2 N 0.8995(8) 0.3175(9) 0.4662(2) 0.039(2) Uani 1 1 d . . .
N3 N 0.7839(12) 0.1992(11) 0.5100(3) 0.063(3) Uani 1 1 d . . .
H3A H 0.7225 0.1477 0.5213 0.076 Uiso 1 1 calc R . .
N4 N 0.7830(8) 0.2345(7) 0.30618(17) 0.0316(18) Uani 1 1 d . . .
N5 N 0.9110(8) 0.3207(9) 0.2639(2) 0.045(2) Uani 1 1 d . . .
H5A H 0.9742 0.3719 0.2533 0.054 Uiso 1 1 calc R . .
N6 N 0.5414(8) 0.0893(7) 0.3313(2) 0.0331(18) Uani 1 1 d . . .
H6 H 0.5278 0.1404 0.3185 0.040 Uiso 1 1 calc R . .
C1 C 1.0316(10) 0.5867(11) 0.3648(3) 0.040(2) Uani 1 1 d . . .
C2 C 0.9795(19) 0.6088(16) 0.3362(4) 0.076(5) Uani 1 1 d . . .
H2 H 0.9395 0.5533 0.3180 0.091 Uiso 1 1 calc R . .
C3 C 0.9879(18) 0.718(2) 0.3349(5) 0.087(6) Uani 1 1 d . . .
H3 H 0.9515 0.7345 0.3157 0.104 Uiso 1 1 calc R . .
C4 C 1.0456(19) 0.7976(17) 0.3600(6) 0.081(5) Uani 1 1 d . . .
H4 H 1.0438 0.8667 0.3591 0.097 Uiso 1 1 calc R . .
C5 C 1.1073(17) 0.7835(14) 0.3870(6) 0.079(5) Uani 1 1 d . . .
H5 H 1.1561 0.8444 0.4026 0.094 Uiso 1 1 calc R . .
C6 C 1.0943(14) 0.6687(12) 0.3907(3) 0.056(3) Uani 1 1 d . . .
C7 C 1.1578(13) 0.6418(11) 0.4189(4) 0.055(3) Uani 1 1 d . . .
H7A H 1.2032 0.7101 0.4342 0.066 Uiso 1 1 calc R . .
H7B H 1.2113 0.6230 0.4066 0.066 Uiso 1 1 calc R . .
C8 C 0.5304(11) 0.1492(11) 0.4114(3) 0.047(3) Uani 1 1 d . . .
C9 C 0.5196(14) 0.2137(11) 0.4392(4) 0.059(4) Uani 1 1 d . . .
H9 H 0.5812 0.2537 0.4556 0.071 Uiso 1 1 calc R . .
C10 C 0.418(2) 0.2212(19) 0.4438(7) 0.109(9) Uani 1 1 d . . .
H10 H 0.4128 0.2642 0.4633 0.131 Uiso 1 1 calc R . .
C11 C 0.3272(17) 0.1650(17) 0.4194(4) 0.071(4) Uani 1 1 d . . .
H11 H 0.2609 0.1715 0.4218 0.085 Uiso 1 1 calc R . .
C12 C 0.3354(14) 0.0983(15) 0.3913(4) 0.067(4) Uani 1 1 d . . .
H12 H 0.2729 0.0582 0.3752 0.081 Uiso 1 1 calc R . .
C13 C 0.4339(11) 0.0903(10) 0.3866(3) 0.043(3) Uani 1 1 d . . .
C14 C 0.4430(10) 0.0207(9) 0.3575(3) 0.041(2) Uani 1 1 d . . .
H14A H 0.3708 -0.0166 0.3436 0.049 Uiso 1 1 calc R . .
H14B H 0.4534 -0.0400 0.3687 0.049 Uiso 1 1 calc R . .
C15 C 0.8197(12) 0.2315(11) 0.2464(3) 0.047(3) Uani 1 1 d . . .
H15 H 0.8149 0.2108 0.2216 0.056 Uiso 1 1 calc R . .
C16 C 0.8874(11) 0.3166(10) 0.3005(3) 0.043(3) Uani 1 1 d . . .
H16 H 0.9385 0.3653 0.3186 0.052 Uiso 1 1 calc R . .
C17 C 0.7363(10) 0.1785(9) 0.2728(3) 0.036(2) Uani 1 1 d . . .
C18 C 0.6159(11) 0.0783(10) 0.2688(2) 0.042(3) Uani 1 1 d . . .
H18A H 0.6174 0.0232 0.2514 0.050 Uiso 1 1 calc R . .
H18B H 0.5673 0.1063 0.2582 0.050 Uiso 1 1 calc R . .
C19 C 0.7934(10) 0.2207(13) 0.4737(3) 0.051(3) Uani 1 1 d . . .
H19 H 0.7369 0.1770 0.4561 0.061 Uiso 1 1 calc R . .
C20 C 0.8891(11) 0.2736(10) 0.5263(3) 0.048(3) Uani 1 1 d . . .
H20 H 0.9097 0.2727 0.5509 0.058 Uiso 1 1 calc R . .
C21 C 0.9582(10) 0.3500(11) 0.4989(3) 0.040(2) Uani 1 1 d . . .
C22 C 1.0726(12) 0.4508(11) 0.5031(3) 0.050(3) Uani 1 1 d . . .
H22A H 1.1184 0.4296 0.5188 0.060 Uiso 1 1 calc R . .
H22B H 1.0645 0.5105 0.5160 0.060 Uiso 1 1 calc R . .
C23 C 0.7584(9) 0.4194(10) 0.3892(3) 0.037(2) Uani 1 1 d . . .
C24 C 0.7229(17) 0.5105(18) 0.3905(6) 0.082(6) Uani 1 1 d . . .
H24A H 0.6818 0.5030 0.4131 0.123 Uiso 1 1 calc R . .
H24B H 0.6734 0.5004 0.3697 0.123 Uiso 1 1 calc R . .
H24C H 0.7910 0.5864 0.3893 0.123 Uiso 1 1 calc R . .
C25 C 0.5605(8) 0.0146(9) 0.3050(3) 0.031(2) Uani 1 1 d . . .
H25 H 0.4840 -0.0516 0.2989 0.037 Uiso 1 1 calc R . .
C26 C 0.6303(11) -0.0344(8) 0.3243(3) 0.038(2) Uani 1 1 d . . .
C27 C 1.1400(9) 0.5030(9) 0.4677(3) 0.036(2) Uani 1 1 d . . .
H27 H 1.2151 0.5707 0.4742 0.043 Uiso 1 1 calc R . .
C28 C 1.1623(10) 0.4169(10) 0.4471(3) 0.036(2) Uani 1 1 d . . .
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'
I I -0.4742 1.8119 '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
O3 Fe1 O1 94.6(3) . . ?
O3 Fe1 O8 94.3(3) . . ?
O1 Fe1 O8 89.9(3) . . ?
O3 Fe1 O4 91.0(3) . . ?
O1 Fe1 O4 96.2(3) . . ?
O8 Fe1 O4 171.6(2) . . ?
O3 Fe1 N4 170.8(3) . . ?
O1 Fe1 N4 94.4(3) . . ?
O8 Fe1 N4 87.5(3) . . ?
O4 Fe1 N4 86.3(3) . . ?
O3 Fe1 N6 87.3(3) . . ?
O1 Fe1 N6 166.6(3) . . ?
O8 Fe1 N6 76.7(3) . . ?
O4 Fe1 N6 97.0(3) . . ?
N4 Fe1 N6 84.3(3) . . ?
O2 Fe2 O5 92.5(3) . . ?
O2 Fe2 O1 94.9(3) . . ?
O5 Fe2 O1 93.5(3) . . ?
O2 Fe2 O6 93.6(3) . . ?
O5 Fe2 O6 169.9(3) . . ?
O1 Fe2 O6 94.0(3) . . ?
O2 Fe2 N2 169.0(4) . . ?
O5 Fe2 N2 85.4(3) . . ?
O1 Fe2 N2 96.1(3) . . ?
O6 Fe2 N2 87.1(3) . . ?
O2 Fe2 N1 86.5(3) . . ?
O5 Fe2 N1 95.1(4) . . ?
O1 Fe2 N1 171.2(4) . . ?
O6 Fe2 N1 77.2(3) . . ?
N2 Fe2 N1 82.9(4) . . ?
Fe1 O1 Fe2 125.6(4) . . ?
C1 O2 Fe2 119.9(6) . . ?
C8 O3 Fe1 121.2(7) . . ?
C23 O4 Fe1 129.4(7) . . ?
C23 O5 Fe2 132.5(7) . . ?
C28 O6 Fe2 117.7(7) . . ?
C26 O8 Fe1 119.8(6) . . ?
C27 N1 C7 112.7(10) . . ?
C27 N1 Fe2 105.0(7) . . ?
C7 N1 Fe2 113.3(7) . . ?
C27 N1 H1 108.6 . . ?
C7 N1 H1 108.6 . . ?
Fe2 N1 H1 108.6 . . ?
C21 N2 C19 106.3(9) . . ?
C21 N2 Fe2 129.4(7) . . ?
C19 N2 Fe2 124.2(7) . . ?
C19 N3 C20 108.2(10) . . ?
C19 N3 H3A 125.9 . . ?
C20 N3 H3A 125.9 . . ?
C16 N4 C17 108.7(8) . . ?
C16 N4 Fe1 122.4(6) . . ?
C17 N4 Fe1 128.4(7) . . ?
C16 N5 C15 109.2(9) . . ?
C16 N5 H5A 125.4 . . ?
C15 N5 H5A 125.4 . . ?
C25 N6 C14 112.7(8) . . ?
C25 N6 Fe1 103.3(6) . . ?
C14 N6 Fe1 111.5(6) . . ?
C25 N6 H6 109.7 . . ?
C14 N6 H6 109.7 . . ?
Fe1 N6 H6 109.7 . . ?
C2 C1 C6 121.7(13) . . ?
C2 C1 O2 119.6(12) . . ?
C6 C1 O2 118.6(11) . . ?
C1 C2 C3 117.7(16) . . ?
C1 C2 H2 121.2 . . ?
C3 C2 H2 121.2 . . ?
C4 C3 C2 121.8(16) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C3 C4 C5 122.6(18) . . ?
C3 C4 H4 118.7 . . ?
C5 C4 H4 118.7 . . ?
C4 C5 C6 117.0(16) . . ?
C4 C5 H5 121.5 . . ?
C6 C5 H5 121.5 . . ?
C1 C6 C5 118.7(14) . . ?
C1 C6 C7 118.4(12) . . ?
C5 C6 C7 122.4(13) . . ?
C6 C7 N1 112.4(12) . . ?
C6 C7 H7A 109.1 . . ?
N1 C7 H7A 109.1 . . ?
C6 C7 H7B 109.1 . . ?
N1 C7 H7B 109.1 . . ?
H7A C7 H7B 107.9 . . ?
O3 C8 C9 124.0(13) . . ?
O3 C8 C13 118.9(10) . . ?
C9 C8 C13 117.0(13) . . ?
C8 C9 C10 122.1(18) . . ?
C8 C9 H9 119.0 . . ?
C10 C9 H9 119.0 . . ?
C11 C10 C9 119.9(17) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 119.2(17) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
C13 C12 C11 121.4(17) . . ?
C13 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
C12 C13 C8 120.4(13) . . ?
C12 C13 C14 121.8(13) . . ?
C8 C13 C14 117.8(11) . . ?
C13 C14 N6 113.3(9) . . ?
C13 C14 H14A 108.9 . . ?
N6 C14 H14A 108.9 . . ?
C13 C14 H14B 108.9 . . ?
N6 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
N5 C15 C17 105.7(9) . . ?
N5 C15 H15 127.2 . . ?
C17 C15 H15 127.2 . . ?
N4 C16 N5 108.8(9) . . ?
N4 C16 H16 125.6 . . ?
N5 C16 H16 125.6 . . ?
C15 C17 N4 107.4(10) . . ?
C15 C17 C18 128.8(9) . . ?
N4 C17 C18 123.8(9) . . ?
C17 C18 C25 114.5(7) . . ?
C17 C18 H18A 108.6 . . ?
C25 C18 H18A 108.6 . . ?
C17 C18 H18B 108.6 . . ?
C25 C18 H18B 108.6 . . ?
H18A C18 H18B 107.6 . . ?
N3 C19 N2 109.7(10) . . ?
N3 C19 H19 125.1 . . ?
N2 C19 H19 125.1 . . ?
N3 C20 C21 106.6(10) . . ?
N3 C20 H20 126.7 . . ?
C21 C20 H20 126.7 . . ?
N2 C21 C20 108.7(10) . . ?
N2 C21 C22 123.7(9) . . ?
C20 C21 C22 127.6(10) . . ?
C21 C22 C27 116.3(9) . . ?
C21 C22 H22A 108.2 . . ?
C27 C22 H22A 108.2 . . ?
C21 C22 H22B 108.2 . . ?
C27 C22 H22B 108.2 . . ?
H22A C22 H22B 107.4 . . ?
O5 C23 O4 121.8(10) . . ?
O5 C23 C24 118.4(10) . . ?
O4 C23 C24 119.8(10) . . ?
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 C18 111.8(9) . . ?
N6 C25 C26 109.7(8) . . ?
C18 C25 C26 113.2(9) . . ?
N6 C25 H25 107.3 . . ?
C18 C25 H25 107.3 . . ?
C26 C25 H25 107.3 . . ?
O9 C26 O8 125.9(12) . . ?
O9 C26 C25 120.1(11) . . ?
O8 C26 C25 113.9(8) . . ?
N1 C27 C28 109.3(8) . . ?
N1 C27 C22 110.8(10) . . ?
C28 C27 C22 111.3(9) . . ?
N1 C27 H27 108.4 . . ?
C28 C27 H27 108.4 . . ?
C22 C27 H27 108.4 . . ?
O7 C28 O6 123.2(11) . . ?
O7 C28 C27 120.4(10) . . ?
O6 C28 C27 116.3(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 O3 1.926(7) . ?
Fe1 O1 1.983(7) . ?
Fe1 O8 2.007(7) . ?
Fe1 O4 2.008(7) . ?
Fe1 N4 2.156(7) . ?
Fe1 N6 2.222(9) . ?
Fe2 O2 1.952(7) . ?
Fe2 O5 1.986(7) . ?
Fe2 O1 1.991(8) . ?
Fe2 O6 2.027(8) . ?
Fe2 N2 2.112(8) . ?
Fe2 N1 2.181(9) . ?
I1 I2 2.613(3) . ?
O2 C1 1.366(14) . ?
O3 C8 1.316(16) . ?
O4 C23 1.313(13) . ?
O5 C23 1.255(14) . ?
O6 C28 1.275(12) . ?
O7 C28 1.226(14) . ?
O8 C26 1.297(13) . ?
O9 C26 1.173(15) . ?
N1 C27 1.463(15) . ?
N1 C7 1.506(16) . ?
N1 H1 0.9100 . ?
N2 C21 1.360(14) . ?
N2 C19 1.378(16) . ?
N3 C19 1.329(14) . ?
N3 C20 1.375(18) . ?
N3 H3A 0.8600 . ?
N4 C16 1.281(15) . ?
N4 C17 1.386(11) . ?
N5 C16 1.351(13) . ?
N5 C15 1.353(16) . ?
N5 H5A 0.8600 . ?
N6 C25 1.482(13) . ?
N6 C14 1.496(14) . ?
N6 H6 0.9100 . ?
C1 C2 1.35(2) . ?
C1 C6 1.358(18) . ?
C2 C3 1.40(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.31(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.34(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.45(2) . ?
C5 H5 0.9300 . ?
C6 C7 1.47(2) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.371(17) . ?
C8 C13 1.432(19) . ?
C9 C10 1.41(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.37(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.39(2) . ?
C11 H11 0.9300 . ?
C12 C13 1.37(2) . ?
C12 H12 0.9300 . ?
C13 C14 1.440(16) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C17 1.358(17) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.489(17) . ?
C18 C25 1.530(14) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19 0.9300 . ?
C20 C21 1.382(15) . ?
C20 H20 0.9300 . ?
C21 C22 1.444(18) . ?
C22 C27 1.512(15) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.502(19) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.536(15) . ?
C25 H25 0.9800 . ?
C27 C28 1.511(15) . ?
C27 H27 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
O3 Fe1 O1 Fe2 -78.2(5) . . . . ?
O8 Fe1 O1 Fe2 -172.5(5) . . . . ?
O4 Fe1 O1 Fe2 13.3(5) . . . . ?
N4 Fe1 O1 Fe2 100.0(5) . . . . ?
N6 Fe1 O1 Fe2 -176.3(10) . . . . ?
O2 Fe2 O1 Fe1 -80.4(5) . . . . ?
O5 Fe2 O1 Fe1 12.4(5) . . . . ?
O6 Fe2 O1 Fe1 -174.4(5) . . . . ?
N2 Fe2 O1 Fe1 98.1(5) . . . . ?
O5 Fe2 O2 C1 44.3(8) . . . . ?
O1 Fe2 O2 C1 138.0(8) . . . . ?
O6 Fe2 O2 C1 -127.6(8) . . . . ?
N2 Fe2 O2 C1 -34(2) . . . . ?
N1 Fe2 O2 C1 -50.7(8) . . . . ?
O1 Fe1 O3 C8 145.6(8) . . . . ?
O8 Fe1 O3 C8 -124.1(8) . . . . ?
O4 Fe1 O3 C8 49.3(8) . . . . ?
N6 Fe1 O3 C8 -47.7(8) . . . . ?
O3 Fe1 O4 C23 56.9(9) . . . . ?
O1 Fe1 O4 C23 -37.9(9) . . . . ?
N4 Fe1 O4 C23 -131.9(9) . . . . ?
N6 Fe1 O4 C23 144.3(8) . . . . ?
O2 Fe2 O5 C23 46.7(11) . . . . ?
O1 Fe2 O5 C23 -48.3(11) . . . . ?
O6 Fe2 O5 C23 173.7(16) . . . . ?
N2 Fe2 O5 C23 -144.1(11) . . . . ?
N1 Fe2 O5 C23 133.5(11) . . . . ?
O2 Fe2 O6 C28 107.1(8) . . . . ?
O5 Fe2 O6 C28 -20(2) . . . . ?
O1 Fe2 O6 C28 -157.8(8) . . . . ?
N2 Fe2 O6 C28 -61.9(8) . . . . ?
N1 Fe2 O6 C28 21.5(8) . . . . ?
O3 Fe1 O8 C26 110.7(8) . . . . ?
O1 Fe1 O8 C26 -154.7(8) . . . . ?
N4 Fe1 O8 C26 -60.3(8) . . . . ?
N6 Fe1 O8 C26 24.5(8) . . . . ?
O2 Fe2 N1 C27 -126.6(7) . . . . ?
O5 Fe2 N1 C27 141.2(7) . . . . ?
O6 Fe2 N1 C27 -32.1(6) . . . . ?
N2 Fe2 N1 C27 56.5(7) . . . . ?
O2 Fe2 N1 C7 -3.2(9) . . . . ?
O5 Fe2 N1 C7 -95.4(9) . . . . ?
O6 Fe2 N1 C7 91.3(9) . . . . ?
N2 Fe2 N1 C7 179.9(9) . . . . ?
O2 Fe2 N2 C21 -40(2) . . . . ?
O5 Fe2 N2 C21 -119.8(11) . . . . ?
O1 Fe2 N2 C21 147.2(10) . . . . ?
O6 Fe2 N2 C21 53.5(11) . . . . ?
N1 Fe2 N2 C21 -24.0(11) . . . . ?
O2 Fe2 N2 C19 144.8(17) . . . . ?
O5 Fe2 N2 C19 65.4(11) . . . . ?
O1 Fe2 N2 C19 -27.7(11) . . . . ?
O6 Fe2 N2 C19 -121.4(11) . . . . ?
N1 Fe2 N2 C19 161.2(11) . . . . ?
O1 Fe1 N4 C16 -27.5(10) . . . . ?
O8 Fe1 N4 C16 -117.2(10) . . . . ?
O4 Fe1 N4 C16 68.4(10) . . . . ?
N6 Fe1 N4 C16 165.9(10) . . . . ?
O1 Fe1 N4 C17 143.4(9) . . . . ?
O8 Fe1 N4 C17 53.7(9) . . . . ?
O4 Fe1 N4 C17 -120.6(9) . . . . ?
N6 Fe1 N4 C17 -23.2(9) . . . . ?
O3 Fe1 N6 C25 -129.2(6) . . . . ?
O1 Fe1 N6 C25 -30.3(16) . . . . ?
O8 Fe1 N6 C25 -34.2(6) . . . . ?
O4 Fe1 N6 C25 140.2(6) . . . . ?
N4 Fe1 N6 C25 54.6(6) . . . . ?
O3 Fe1 N6 C14 -7.9(7) . . . . ?
O1 Fe1 N6 C14 91.0(14) . . . . ?
O8 Fe1 N6 C14 87.1(7) . . . . ?
O4 Fe1 N6 C14 -98.6(7) . . . . ?
N4 Fe1 N6 C14 175.8(7) . . . . ?
Fe2 O2 C1 C2 -122.2(12) . . . . ?
Fe2 O2 C1 C6 58.5(13) . . . . ?
C6 C1 C2 C3 -3(2) . . . . ?
O2 C1 C2 C3 177.9(14) . . . . ?
C1 C2 C3 C4 1(3) . . . . ?
C2 C3 C4 C5 5(3) . . . . ?
C3 C4 C5 C6 -9(3) . . . . ?
C2 C1 C6 C5 -1(2) . . . . ?
O2 C1 C6 C5 178.1(13) . . . . ?
C2 C1 C6 C7 -174.1(14) . . . . ?
O2 C1 C6 C7 5.2(18) . . . . ?
C4 C5 C6 C1 7(2) . . . . ?
C4 C5 C6 C7 179.4(16) . . . . ?
C1 C6 C7 N1 -63.3(16) . . . . ?
C5 C6 C7 N1 124.1(15) . . . . ?
C27 N1 C7 C6 171.3(10) . . . . ?
Fe2 N1 C7 C6 52.3(13) . . . . ?
Fe1 O3 C8 C9 -120.9(11) . . . . ?
Fe1 O3 C8 C13 59.9(13) . . . . ?
O3 C8 C9 C10 -178.5(15) . . . . ?
C13 C8 C9 C10 1(2) . . . . ?
C8 C9 C10 C11 -1(3) . . . . ?
C9 C10 C11 C12 2(3) . . . . ?
C10 C11 C12 C13 -2(2) . . . . ?
C11 C12 C13 C8 1.3(19) . . . . ?
C11 C12 C13 C14 179.6(13) . . . . ?
O3 C8 C13 C12 178.6(11) . . . . ?
C9 C8 C13 C12 -0.7(17) . . . . ?
O3 C8 C13 C14 0.3(15) . . . . ?
C9 C8 C13 C14 -179.0(11) . . . . ?
C12 C13 C14 N6 120.5(12) . . . . ?
C8 C13 C14 N6 -61.2(13) . . . . ?
C25 N6 C14 C13 171.5(9) . . . . ?
Fe1 N6 C14 C13 55.9(11) . . . . ?
C16 N5 C15 C17 4.7(15) . . . . ?
C17 N4 C16 N5 2.5(14) . . . . ?
Fe1 N4 C16 N5 175.0(8) . . . . ?
C15 N5 C16 N4 -4.6(16) . . . . ?
N5 C15 C17 N4 -3.1(14) . . . . ?
N5 C15 C17 C18 177.2(12) . . . . ?
C16 N4 C17 C15 0.4(13) . . . . ?
Fe1 N4 C17 C15 -171.5(8) . . . . ?
C16 N4 C17 C18 -179.9(11) . . . . ?
Fe1 N4 C17 C18 8.2(16) . . . . ?
C15 C17 C18 C25 160.0(12) . . . . ?
N4 C17 C18 C25 -19.7(16) . . . . ?
C20 N3 C19 N2 -6.9(17) . . . . ?
C21 N2 C19 N3 4.1(16) . . . . ?
Fe2 N2 C19 N3 180.0(10) . . . . ?
C19 N3 C20 C21 6.8(17) . . . . ?
C19 N2 C21 C20 0.2(15) . . . . ?
Fe2 N2 C21 C20 -175.3(9) . . . . ?
C19 N2 C21 C22 -177.9(13) . . . . ?
Fe2 N2 C21 C22 6.5(19) . . . . ?
N3 C20 C21 N2 -4.3(15) . . . . ?
N3 C20 C21 C22 173.8(14) . . . . ?
N2 C21 C22 C27 -15.7(19) . . . . ?
C20 C21 C22 C27 166.4(13) . . . . ?
Fe2 O5 C23 O4 37.2(16) . . . . ?
Fe2 O5 C23 C24 -143.3(13) . . . . ?
Fe1 O4 C23 O5 18.4(15) . . . . ?
Fe1 O4 C23 C24 -161.1(12) . . . . ?
C14 N6 C25 C18 153.2(9) . . . . ?
Fe1 N6 C25 C18 -86.3(8) . . . . ?
C14 N6 C25 C26 -80.4(10) . . . . ?
Fe1 N6 C25 C26 40.1(9) . . . . ?
C17 C18 C25 N6 65.7(13) . . . . ?
C17 C18 C25 C26 -58.8(13) . . . . ?
Fe1 O8 C26 O9 168.2(11) . . . . ?
Fe1 O8 C26 C25 -7.4(12) . . . . ?
N6 C25 C26 O9 159.0(12) . . . . ?
C18 C25 C26 O9 -75.4(14) . . . . ?
N6 C25 C26 O8 -25.2(13) . . . . ?
C18 C25 C26 O8 100.5(11) . . . . ?
C7 N1 C27 C28 -85.5(11) . . . . ?
Fe2 N1 C27 C28 38.2(9) . . . . ?
C7 N1 C27 C22 151.5(10) . . . . ?
Fe2 N1 C27 C22 -84.8(9) . . . . ?
C21 C22 C27 N1 60.5(14) . . . . ?
C21 C22 C27 C28 -61.3(15) . . . . ?
Fe2 O6 C28 O7 177.4(9) . . . . ?
Fe2 O6 C28 C27 -5.0(12) . . . . ?
N1 C27 C28 O7 153.0(11) . . . . ?
C22 C27 C28 O7 -84.3(13) . . . . ?
N1 C27 C28 O6 -24.7(13) . . . . ?
C22 C27 C28 O6 98.0(12) . . . . ?
