#------------------------------------------------------------------------------
#$Date: 2015-08-08 04:28:32 +0300 (Sat, 08 Aug 2015) $
#$Revision: 153120 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/05/7220546.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_7220546
loop_
_publ_author_name
'Schönfeld, Sophie'
'Lochenie, Charles'
'Thoma, Peter'
'Weber, Birgit'
_publ_section_title
;
 1D iron(ii) spin crossover coordination polymers with
 3,3′-azopyridine -- kinetic trapping effects and spin transition
 above room temperature
;
_journal_issue                   29
_journal_name_full               CrystEngComm
_journal_page_first              5389
_journal_paper_doi               10.1039/C5CE00800J
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C28 H26 Fe N6 O6'
_chemical_formula_sum            'C28 H26 Fe N6 O6'
_chemical_formula_weight         598.40
_chemical_name_common            '[FeL5i(azpy)]'
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-05-16
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2015-03-11 deposited with the CCDC.
2015-05-19 downloaded from the CCDC.
;
_cell_angle_alpha                97.671(4)
_cell_angle_beta                 92.238(4)
_cell_angle_gamma                110.803(3)
_cell_formula_units_Z            2
_cell_length_a                   10.651(1)
_cell_length_b                   10.802(1)
_cell_length_c                   12.528(1)
_cell_measurement_reflns_used    10415
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.75
_cell_volume                     1329.5(2)
_computing_cell_refinement       X-AREA-STOE
_computing_data_collection       X-AREA-STOE
_computing_data_reduction        X-AREA-STOE
_computing_molecular_graphics    ORTEP-III
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.928
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'image-plate area detector'
_diffrn_measurement_device_type  STOE-IPDSII
_diffrn_measurement_method       Omega-Scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0592
_diffrn_reflns_av_unetI/netI     0.0552
_diffrn_reflns_laue_measured_fraction_full 0.928
_diffrn_reflns_laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15884
_diffrn_reflns_point_group_measured_fraction_full 0.928
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         24.569
_diffrn_reflns_theta_min         1.647
_exptl_absorpt_coefficient_mu    0.623
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_description       block
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.142
_exptl_crystal_size_mid          0.118
_exptl_crystal_size_min          0.077
_refine_diff_density_max         0.329
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.923
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         4464
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.923
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0426P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0754
_refine_ls_wR_factor_ref         0.0801
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3376
_reflns_number_total             4464
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5ce00800j2.cif
_cod_data_source_block           cl023
_cod_depositor_comments
'Adding full bibliography for 7220546--7220547.cif.'
_cod_original_cell_volume        1329.5(1)
_cod_database_code               7220546
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
C1 C 0.4493(2) 0.0509(3) 0.8419(2) 0.0279(6) Uani 1 1 d . .
C2 C 0.4871(2) -0.0309(2) 0.76010(19) 0.0270(5) Uani 1 1 d . .
C3 C 0.5711(2) 0.0206(2) 0.6792(2) 0.0273(5) Uani 1 1 d . .
H3 H 0.5902 -0.0421 0.6281 0.033 Uiso 1 1 calc R U
C4 C 0.7052(2) 0.1883(2) 0.58205(19) 0.0256(5) Uani 1 1 d . .
C5 C 0.7367(3) 0.1045(3) 0.5015(2) 0.0325(6) Uani 1 1 d . .
H5 H 0.7033 0.0104 0.5012 0.039 Uiso 1 1 calc R U
C6 C 0.8160(3) 0.1575(3) 0.4223(2) 0.0345(6) Uani 1 1 d . .
H6 H 0.8375 0.0998 0.3681 0.041 Uiso 1 1 calc R U
C7 C 0.8645(2) 0.2946(3) 0.4213(2) 0.0319(6) Uani 1 1 d . .
H7 H 0.9181 0.3304 0.3659 0.038 Uiso 1 1 calc R U
C8 C 0.8353(2) 0.3794(3) 0.50066(19) 0.0288(6) Uani 1 1 d . .
H8 H 0.8690 0.4732 0.4997 0.035 Uiso 1 1 calc R U
C9 C 0.7564(2) 0.3278(2) 0.58223(19) 0.0256(5) Uani 1 1 d . .
C10 C 0.7742(2) 0.5335(2) 0.68884(19) 0.0272(6) Uani 1 1 d . .
H10 H 0.8334 0.5754 0.6386 0.033 Uiso 1 1 calc R U
C11 C 0.7510(2) 0.6194(2) 0.77600(19) 0.0260(5) Uani 1 1 d . .
C12 C 0.6597(2) 0.5713(2) 0.85481(19) 0.0262(5) Uani 1 1 d . .
C13 C 0.3477(3) -0.0066(3) 0.9194(2) 0.0419(7) Uani 1 1 d . .
H13A H 0.3370 0.0666 0.9689 0.063 Uiso 1 1 calc R U
H13B H 0.3791 -0.0623 0.9611 0.063 Uiso 1 1 calc R U
H13C H 0.2608 -0.0615 0.8788 0.063 Uiso 1 1 calc R U
C14 C 0.4329(2) -0.1773(3) 0.7560(2) 0.0297(6) Uani 1 1 d . .
C15 C 0.4286(3) -0.3866(2) 0.6700(2) 0.0372(6) Uani 1 1 d . .
H15A H 0.4466 -0.4112 0.7399 0.056 Uiso 1 1 calc R U
H15B H 0.4717 -0.4260 0.6145 0.056 Uiso 1 1 calc R U
H15C H 0.3310 -0.4204 0.6503 0.056 Uiso 1 1 calc R U
C16 C 0.6239(3) 0.6616(3) 0.9406(2) 0.0318(6) Uani 1 1 d . .
H16A H 0.5529 0.6071 0.9806 0.048 Uiso 1 1 calc R U
H16B H 0.5914 0.7226 0.9065 0.048 Uiso 1 1 calc R U
H16C H 0.7039 0.7140 0.9906 0.048 Uiso 1 1 calc R U
C17 C 0.8293(3) 0.7618(3) 0.7738(2) 0.0305(6) Uani 1 1 d . .
C18 C 0.8929(5) 0.9867(3) 0.8547(3) 0.0859(15) Uani 1 1 d . .
H18A H 0.9899 1.0052 0.8555 0.129 Uiso 1 1 calc R U
H18B H 0.8756 1.0408 0.9176 0.129 Uiso 1 1 calc R U
H18C H 0.8610 1.0094 0.7883 0.129 Uiso 1 1 calc R U
C19 C 0.7710(2) 0.3235(2) 0.96704(19) 0.0276(6) Uani 1 1 d . .
H19 H 0.6918 0.3259 0.9981 0.033 Uiso 1 1 calc R U
C20 C 0.8810(2) 0.3338(2) 1.0349(2) 0.0298(6) Uani 1 1 d . .
H20 H 0.8763 0.3430 1.1109 0.036 Uiso 1 1 calc R U
C21 C 0.9978(2) 0.3309(2) 0.9921(2) 0.0304(6) Uani 1 1 d . .
H21 H 1.0747 0.3387 1.0374 0.036 Uiso 1 1 calc R U
C22 C 0.9982(2) 0.3160(2) 0.8802(2) 0.0274(6) Uani 1 1 d . .
C23 C 0.8849(2) 0.3069(2) 0.8173(2) 0.0275(5) Uani 1 1 d . .
H23 H 0.8873 0.2979 0.7411 0.033 Uiso 1 1 calc R U
C24 C 1.3377(2) 0.2900(2) 0.7335(2) 0.0269(5) Uani 1 1 d . .
H24 H 1.3467 0.3024 0.8103 0.032 Uiso 1 1 calc R U
C25 C 1.2168(2) 0.2805(2) 0.6804(2) 0.0279(6) Uani 1 1 d . .
C26 C 1.2007(2) 0.2610(3) 0.5681(2) 0.0316(6) Uani 1 1 d . .
H26 H 1.1180 0.2522 0.5305 0.038 Uiso 1 1 calc R U
C27 C 1.3084(2) 0.2549(3) 0.5130(2) 0.0304(6) Uani 1 1 d . .
H27 H 1.3018 0.2434 0.4362 0.036 Uiso 1 1 calc R U
C28 C 1.4257(2) 0.2656(2) 0.57065(19) 0.0275(5) Uani 1 1 d . .
H28 H 1.4990 0.2613 0.5316 0.033 Uiso 1 1 calc R U
N1 N 0.62495(18) 0.1478(2) 0.66882(16) 0.0254(5) Uani 1 1 d . .
N2 N 0.72175(19) 0.40228(19) 0.67139(15) 0.0250(4) Uani 1 1 d . .
N3 N 0.77155(19) 0.31008(19) 0.85866(16) 0.0264(5) Uani 1 1 d . .
N4 N 1.1174(2) 0.3093(2) 0.83363(16) 0.0308(5) Uani 1 1 d . .
N5 N 1.1030(2) 0.2889(2) 0.73306(17) 0.0347(5) Uani 1 1 d . .
N6 N 1.44177(19) 0.28215(19) 0.68016(16) 0.0261(5) Uani 1 1 d . .
O1 O 0.49548(15) 0.17842(16) 0.85375(13) 0.0264(4) Uani 1 1 d . .
O2 O 0.59891(16) 0.44666(16) 0.85693(13) 0.0265(4) Uani 1 1 d . .
O3 O 0.3550(2) -0.24029(18) 0.81379(15) 0.0425(5) Uani 1 1 d . .
O4 O 0.48210(19) -0.24253(17) 0.67765(15) 0.0379(5) Uani 1 1 d . .
O5 O 0.89859(19) 0.80348(18) 0.70240(15) 0.0429(5) Uani 1 1 d . .
O6 O 0.8221(3) 0.84600(19) 0.85888(18) 0.0679(8) Uani 1 1 d . .
Fe1 Fe 0.61011(3) 0.29428(4) 0.76335(3) 0.02374(11) 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'
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
O1 C1 C2 123.1(2) . .
O1 C1 C13 114.2(2) . .
C2 C1 C13 122.7(2) . .
C3 C2 C1 123.5(2) . .
C3 C2 C14 117.4(2) . .
C1 C2 C14 119.0(2) . .
N1 C3 C2 125.6(2) . .
N1 C3 H3 117.2 . .
C2 C3 H3 117.2 . .
C5 C4 C9 119.3(2) . .
C5 C4 N1 126.5(2) . .
C9 C4 N1 114.2(2) . .
C6 C5 C4 120.4(2) . .
C6 C5 H5 119.8 . .
C4 C5 H5 119.8 . .
C5 C6 C7 120.3(2) . .
C5 C6 H6 119.8 . .
C7 C6 H6 119.8 . .
C8 C7 C6 120.2(2) . .
C8 C7 H7 119.9 . .
C6 C7 H7 119.9 . .
C7 C8 C9 120.3(2) . .
C7 C8 H8 119.8 . .
C9 C8 H8 119.8 . .
C8 C9 C4 119.4(2) . .
C8 C9 N2 126.9(2) . .
C4 C9 N2 113.7(2) . .
N2 C10 C11 126.2(2) . .
N2 C10 H10 116.9 . .
C11 C10 H10 116.9 . .
C10 C11 C12 123.2(2) . .
C10 C11 C17 112.3(2) . .
C12 C11 C17 124.5(2) . .
O2 C12 C11 122.4(2) . .
O2 C12 C16 113.9(2) . .
C11 C12 C16 123.6(2) . .
C1 C13 H13A 109.5 . .
C1 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C1 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
O3 C14 O4 119.7(2) . .
O3 C14 C2 127.3(2) . .
O4 C14 C2 112.9(2) . .
O4 C15 H15A 109.5 . .
O4 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
O4 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C12 C16 H16A 109.5 . .
C12 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C12 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
O5 C17 O6 120.4(2) . .
O5 C17 C11 124.5(2) . .
O6 C17 C11 115.0(2) . .
O6 C18 H18A 109.5 . .
O6 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
O6 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
N3 C19 C20 122.6(2) . .
N3 C19 H19 118.7 . .
C20 C19 H19 118.7 . .
C19 C20 C21 120.1(2) . .
C19 C20 H20 120.0 . .
C21 C20 H20 120.0 . .
C20 C21 C22 117.4(2) . .
C20 C21 H21 121.3 . .
C22 C21 H21 121.3 . .
C23 C22 C21 119.5(2) . .
C23 C22 N4 122.1(2) . .
C21 C22 N4 118.4(2) . .
N3 C23 C22 123.3(2) . .
N3 C23 H23 118.4 . .
C22 C23 H23 118.4 . .
N6 C24 C25 122.3(2) . .
N6 C24 H24 118.9 . .
C25 C24 H24 118.9 . .
C26 C25 C24 119.9(2) . .
C26 C25 N5 115.4(2) . .
C24 C25 N5 124.6(2) . .
C27 C26 C25 117.9(2) . .
C27 C26 H26 121.0 . .
C25 C26 H26 121.0 . .
C28 C27 C26 119.2(2) . .
C28 C27 H27 120.4 . .
C26 C27 H27 120.4 . .
N6 C28 C27 123.4(2) . .
N6 C28 H28 118.3 . .
C27 C28 H28 118.3 . .
C3 N1 C4 120.9(2) . .
C3 N1 Fe1 125.89(17) . .
C4 N1 Fe1 113.22(15) . .
C10 N2 C9 120.5(2) . .
C10 N2 Fe1 125.39(17) . .
C9 N2 Fe1 113.87(15) . .
C23 N3 C19 117.2(2) . .
C23 N3 Fe1 121.40(17) . .
C19 N3 Fe1 121.43(16) . .
N5 N4 C22 112.4(2) . .
N4 N5 C25 115.9(2) . .
C24 N6 C28 117.2(2) . .
C24 N6 Fe1 119.35(17) . 1_655
C28 N6 Fe1 123.42(16) . 1_655
C1 O1 Fe1 128.68(15) . .
C12 O2 Fe1 129.06(15) . .
C14 O4 C15 114.3(2) . .
C17 O6 C18 115.4(2) . .
N2 Fe1 N1 85.03(9) . .
N2 Fe1 O2 93.25(8) . .
N1 Fe1 O2 178.26(8) . .
N2 Fe1 O1 177.99(8) . .
N1 Fe1 O1 92.99(8) . .
O2 Fe1 O1 88.74(7) . .
N2 Fe1 N6 92.67(9) . 1_455
N1 Fe1 N6 92.41(8) . 1_455
O2 Fe1 N6 87.83(8) . 1_455
O1 Fe1 N6 87.11(8) . 1_455
N2 Fe1 N3 90.82(9) . .
N1 Fe1 N3 91.57(9) . .
O2 Fe1 N3 88.28(8) . .
O1 Fe1 N3 89.53(8) . .
N6 Fe1 N3 174.92(8) 1_455 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.273(3) .
C1 C2 1.427(3) .
C1 C13 1.505(3) .
C2 C3 1.416(3) .
C2 C14 1.470(4) .
C3 N1 1.314(3) .
C3 H3 0.9500 .
C4 C5 1.396(3) .
C4 C9 1.408(3) .
C4 N1 1.428(3) .
C5 C6 1.378(3) .
C5 H5 0.9500 .
C6 C7 1.387(4) .
C6 H6 0.9500 .
C7 C8 1.381(3) .
C7 H7 0.9500 .
C8 C9 1.395(3) .
C8 H8 0.9500 .
C9 N2 1.426(3) .
C10 N2 1.309(3) .
C10 C11 1.424(3) .
C10 H10 0.9500 .
C11 C12 1.429(3) .
C11 C17 1.472(4) .
C12 O2 1.274(3) .
C12 C16 1.507(3) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 O3 1.206(3) .
C14 O4 1.361(3) .
C15 O4 1.443(3) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 O5 1.213(3) .
C17 O6 1.329(3) .
C18 O6 1.446(4) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 N3 1.347(3) .
C19 C20 1.382(4) .
C19 H19 0.9500 .
C20 C21 1.382(4) .
C20 H20 0.9500 .
C21 C22 1.390(3) .
C21 H21 0.9500 .
C22 C23 1.381(3) .
C22 N4 1.438(3) .
C23 N3 1.342(3) .
C23 H23 0.9500 .
C24 N6 1.339(3) .
C24 C25 1.390(3) .
C24 H24 0.9500 .
C25 C26 1.389(4) .
C25 N5 1.428(3) .
C26 C27 1.378(3) .
C26 H26 0.9500 .
C27 C28 1.378(4) .
C27 H27 0.9500 .
C28 N6 1.356(3) .
C28 H28 0.9500 .
N1 Fe1 1.904(2) .
N2 Fe1 1.893(2) .
N3 Fe1 1.997(2) .
N4 N5 1.243(3) .
N6 Fe1 1.992(2) 1_655
O1 Fe1 1.9340(17) .
O2 Fe1 1.9321(18) .
Fe1 N6 1.992(2) 1_455
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
C16 H16A O2 0.98 2.65 3.567(3) 156.6 2_667
C19 H19 O3 0.95 2.65 3.200(3) 117.7 2_657
C20 H20 O3 0.95 2.59 3.165(3) 119.2 2_657
C27 H27 O5 0.95 2.56 3.261(3) 131.1 2_766
C28 H28 O4 0.95 2.62 3.303(3) 128.8 2_756
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_4
O1 C1 C2 C3 -5.0(4) .
C13 C1 C2 C3 172.9(2) .
O1 C1 C2 C14 177.3(2) .
C13 C1 C2 C14 -4.8(4) .
C1 C2 C3 N1 0.3(4) .
C14 C2 C3 N1 178.0(2) .
C9 C4 C5 C6 -0.6(4) .
N1 C4 C5 C6 -179.9(2) .
C4 C5 C6 C7 -0.5(4) .
C5 C6 C7 C8 0.9(4) .
C6 C7 C8 C9 -0.1(4) .
C7 C8 C9 C4 -1.0(4) .
C7 C8 C9 N2 177.6(2) .
C5 C4 C9 C8 1.3(4) .
N1 C4 C9 C8 -179.3(2) .
C5 C4 C9 N2 -177.4(2) .
N1 C4 C9 N2 2.0(3) .
N2 C10 C11 C12 -3.0(4) .
N2 C10 C11 C17 178.1(2) .
C10 C11 C12 O2 4.8(4) .
C17 C11 C12 O2 -176.4(2) .
C10 C11 C12 C16 -173.7(2) .
C17 C11 C12 C16 5.1(4) .
C3 C2 C14 O3 -176.1(3) .
C1 C2 C14 O3 1.7(4) .
C3 C2 C14 O4 5.2(3) .
C1 C2 C14 O4 -177.0(2) .
C10 C11 C17 O5 4.9(4) .
C12 C11 C17 O5 -174.0(2) .
C10 C11 C17 O6 -173.7(2) .
C12 C11 C17 O6 7.4(4) .
N3 C19 C20 C21 0.1(4) .
C19 C20 C21 C22 -0.6(4) .
C20 C21 C22 C23 0.9(4) .
C20 C21 C22 N4 -178.5(2) .
C21 C22 C23 N3 -0.8(4) .
N4 C22 C23 N3 178.6(2) .
N6 C24 C25 C26 0.6(4) .
N6 C24 C25 N5 -179.6(2) .
C24 C25 C26 C27 -1.5(4) .
N5 C25 C26 C27 178.7(2) .
C25 C26 C27 C28 1.2(4) .
C26 C27 C28 N6 0.0(4) .
C2 C3 N1 C4 -178.2(2) .
C2 C3 N1 Fe1 3.0(4) .
C5 C4 N1 C3 -0.4(4) .
C9 C4 N1 C3 -179.6(2) .
C5 C4 N1 Fe1 178.6(2) .
C9 C4 N1 Fe1 -0.7(3) .
C11 C10 N2 C9 -178.3(2) .
C11 C10 N2 Fe1 -4.1(4) .
C8 C9 N2 C10 -6.1(4) .
C4 C9 N2 C10 172.5(2) .
C8 C9 N2 Fe1 179.1(2) .
C4 C9 N2 Fe1 -2.3(3) .
C22 C23 N3 C19 0.3(3) .
C22 C23 N3 Fe1 -179.29(18) .
C20 C19 N3 C23 0.1(3) .
C20 C19 N3 Fe1 179.62(18) .
C23 C22 N4 N5 -2.9(3) .
C21 C22 N4 N5 176.4(2) .
C22 N4 N5 C25 -179.9(2) .
C26 C25 N5 N4 -178.5(2) .
C24 C25 N5 N4 1.8(4) .
C25 C24 N6 C28 0.6(3) .
C25 C24 N6 Fe1 -179.15(18) 1_655
C27 C28 N6 C24 -0.9(4) .
C27 C28 N6 Fe1 178.82(19) 1_655
C2 C1 O1 Fe1 6.0(3) .
C13 C1 O1 Fe1 -172.05(17) .
C11 C12 O2 Fe1 0.6(3) .
C16 C12 O2 Fe1 179.23(16) .
O3 C14 O4 C15 2.5(3) .
C2 C14 O4 C15 -178.7(2) .
O5 C17 O6 C18 4.5(5) .
C11 C17 O6 C18 -176.8(3) .
C10 N2 Fe1 N1 -173.0(2) .
C9 N2 Fe1 N1 1.56(16) .
C10 N2 Fe1 O2 6.8(2) .
C9 N2 Fe1 O2 -178.61(15) .
C10 N2 Fe1 N6 94.8(2) 1_455
C9 N2 Fe1 N6 -90.63(16) 1_455
C10 N2 Fe1 N3 -81.5(2) .
C9 N2 Fe1 N3 93.06(16) .
