#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/30/2233031.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2233031
loop_
_publ_author_name
'Xiao, Yunyun'
'Shen, Xiaoping'
'Li, Yizhi'
_publ_section_title
;
 Bis[N-(pyridin-2-ylcarbonyl)pyridine-2-carboximidato-κ³N,N',N'']iron(III)
 tris(cyanido-κC)[N-(pyridin-2-ylcarbonyl)pyridine-2-carboximidato-κ³N,N',N'']ferrate(III)
 monohydrate
;
_journal_coeditor_code           YK2026
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1734
_journal_paper_doi               10.1107/S1600536811046800
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'[Fe (C12 H8 N3 O2)2] [Fe (C12 H8 N3 O2) (C N)3], H2 O'
_chemical_formula_moiety         'C24 H16 Fe N6 O4 +, C15 H8 Fe N6 O2 -, H2 O'
_chemical_formula_sum            'C39 H26 Fe2 N12 O7'
_chemical_formula_weight         886.42
_chemical_name_systematic
;
Bis[N-(pyridin-2-ylcarbonyl)pyridine-2-carboximidato-
κ³N,N',N'']iron(III)
tris(cyanido-κC)[N-(pyridin-2-ylcarbonyl)pyridine-2-
carboximidato-κ³N,N',N'']ferrate(III) monohydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_method           SHELXL-97
_cell_angle_alpha                98.154(2)
_cell_angle_beta                 99.645(3)
_cell_angle_gamma                104.558(2)
_cell_formula_units_Z            2
_cell_length_a                   9.6116(12)
_cell_length_b                   14.2025(13)
_cell_length_c                   15.1032(16)
_cell_measurement_reflns_used    3763
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      25.12
_cell_measurement_theta_min      2.11
_cell_volume                     1930.4(4)
_computing_cell_refinement       'CrystalClear (Rigaku, 2008)'
_computing_data_collection       'CrystalClear (Rigaku, 2008)'
_computing_data_reduction        'CrystalClear (Rigaku, 2008)r'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Rigaku CCD area-detector'
_diffrn_measurement_method       'φ and ω 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  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0336
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18046
_diffrn_reflns_theta_full        25.32
_diffrn_reflns_theta_max         25.32
_diffrn_reflns_theta_min         3.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.819
_exptl_absorpt_correction_T_max  0.8403
_exptl_absorpt_correction_T_min  0.8031
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.633
_refine_diff_density_min         -0.611
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         6943
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0560
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.06P)²+1.99P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1267
_refine_ls_wR_factor_ref         0.1315
_reflns_number_gt                6052
_reflns_number_total             6943
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            yk2026.cif
_cod_data_source_block           I
_cod_database_code               2233031
_cod_database_fobs_code          2233031
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
C C1 0.1550(4) 0.5880(3) 0.2213(3) 0.0390(8) Uani d . 1 1
H H1 0.1786 0.6021 0.1665 0.047 Uiso calc R 1 1
C C2 0.0448(4) 0.6193(3) 0.2510(3) 0.0438(9) Uani d . 1 1
H H2 -0.0021 0.6576 0.2185 0.053 Uiso calc R 1 1
C C3 0.0037(4) 0.5941(3) 0.3286(3) 0.0450(9) Uani d . 1 1
H H3 -0.0770 0.6107 0.3456 0.054 Uiso calc R 1 1
C C4 0.0787(4) 0.5453(3) 0.3816(3) 0.0408(8) Uani d . 1 1
H H4 0.0568 0.5324 0.4372 0.049 Uiso calc R 1 1
C C5 0.1900(4) 0.5159(3) 0.3475(3) 0.0397(8) Uani d . 1 1
C C6 0.2753(4) 0.4547(3) 0.3944(3) 0.0414(8) Uani d . 1 1
C C7 0.4915(4) 0.3953(2) 0.3852(2) 0.0382(8) Uani d . 1 1
C C8 0.5828(4) 0.3863(3) 0.3157(2) 0.0418(8) Uani d . 1 1
C C9 0.6924(4) 0.3396(3) 0.3248(2) 0.0400(8) Uani d . 1 1
H H9 0.7134 0.3133 0.3768 0.048 Uiso calc R 1 1
C C10 0.7703(4) 0.3318(3) 0.2579(3) 0.0431(9) Uani d . 1 1
H H10 0.8507 0.3064 0.2676 0.052 Uiso calc R 1 1
C C11 0.7332(4) 0.3601(3) 0.1778(3) 0.0476(9) Uani d . 1 1
H H11 0.7813 0.3504 0.1302 0.057 Uiso calc R 1 1
C C12 0.6182(4) 0.4051(3) 0.1698(2) 0.0419(8) Uani d . 1 1
H H12 0.5937 0.4292 0.1169 0.050 Uiso calc R 1 1
C C13 0.6159(4) 0.6490(3) 0.3617(2) 0.0376(8) Uani d . 1 1
H H13 0.5935 0.6199 0.4108 0.045 Uiso calc R 1 1
C C14 0.7276(4) 0.7360(3) 0.3758(2) 0.0393(8) Uani d . 1 1
H H14 0.7752 0.7671 0.4355 0.047 Uiso calc R 1 1
C C15 0.7696(4) 0.7769(3) 0.3067(3) 0.0482(9) Uani d . 1 1
H H15 0.8500 0.8327 0.3173 0.058 Uiso calc R 1 1
C C16 0.6909(4) 0.7344(3) 0.2202(3) 0.0530(10) Uani d . 1 1
H H16 0.7148 0.7638 0.1715 0.064 Uiso calc R 1 1
C C17 0.5797(4) 0.6510(3) 0.2040(2) 0.0401(8) Uani d . 1 1
C C18 0.4896(3) 0.5990(2) 0.1128(2) 0.0331(7) Uani d . 1 1
C C19 0.2682(4) 0.4607(3) 0.0464(2) 0.0400(8) Uani d . 1 1
C C20 0.1788(4) 0.3704(3) 0.0731(2) 0.0382(8) Uani d . 1 1
C C21 0.0660(4) 0.3025(3) 0.0180(3) 0.0494(10) Uani d . 1 1
H H21 0.0379 0.3095 -0.0421 0.059 Uiso calc R 1 1
C C22 -0.0153(4) 0.2170(3) 0.0490(3) 0.0536(11) Uani d . 1 1
H H22 -0.0953 0.1690 0.0108 0.064 Uiso calc R 1 1
C C23 0.0318(4) 0.2118(3) 0.1349(2) 0.0433(9) Uani d . 1 1
H H23 -0.0168 0.1587 0.1582 0.052 Uiso calc R 1 1
C C24 0.1537(4) 0.2843(3) 0.1922(2) 0.0384(8) Uani d . 1 1
H H24 0.1832 0.2772 0.2522 0.046 Uiso calc R 1 1
C C25 0.7555(4) 0.1371(3) 0.6227(3) 0.0475(9) Uani d . 1 1
H H25 0.8535 0.1462 0.6497 0.057 Uiso calc R 1 1
C C26 0.7204(4) 0.1721(3) 0.5429(2) 0.0420(8) Uani d . 1 1
H H26 0.7948 0.2046 0.5165 0.050 Uiso calc R 1 1
C C27 0.5740(4) 0.1584(3) 0.5024(3) 0.0492(10) Uani d . 1 1
H H27 0.5505 0.1818 0.4490 0.059 Uiso calc R 1 1
C C28 0.4628(4) 0.1098(3) 0.5417(3) 0.0457(9) Uani d . 1 1
H H28 0.3648 0.1006 0.5147 0.055 Uiso calc R 1 1
C C29 0.4979(4) 0.0747(2) 0.6215(2) 0.0348(7) Uani d . 1 1
C C30 0.3941(4) 0.0205(3) 0.6703(2) 0.0408(8) Uani d . 1 1
C C31 0.3943(4) -0.0594(3) 0.8027(3) 0.0455(9) Uani d . 1 1
C C32 0.5023(4) -0.0738(3) 0.8766(2) 0.0395(8) Uani d . 1 1
C C33 0.4645(4) -0.1290(3) 0.9454(3) 0.0423(9) Uani d . 1 1
H H33 0.3681 -0.1641 0.9439 0.051 Uiso calc R 1 1
C C34 0.5839(4) -0.1271(3) 1.0165(3) 0.0394(8) Uani d . 1 1
H H34 0.5654 -0.1487 1.0699 0.047 Uiso calc R 1 1
C C35 0.7131(4) -0.0965(3) 1.0072(3) 0.0404(8) Uani d . 1 1
H H35 0.7883 -0.1092 1.0469 0.048 Uiso calc R 1 1
C C36 0.7472(4) -0.0450(3) 0.9407(2) 0.0400(8) Uani d . 1 1
H H36 0.8457 -0.0161 0.9414 0.048 Uiso calc R 1 1
C C37 0.6896(4) 0.1629(3) 0.8446(2) 0.0395(8) Uani d . 1 1
C C38 0.8851(4) 0.0780(3) 0.8024(2) 0.0398(8) Uani d . 1 1
C C39 0.6958(4) -0.0899(3) 0.7025(3) 0.0420(8) Uani d . 1 1
Fe Fe1 0.38487(6) 0.47999(4) 0.23489(3) 0.03707(15) Uani d . 1 1
Fe Fe2 0.67373(5) 0.03413(4) 0.77245(4) 0.03803(15) Uani d . 1 1
N N1 0.2297(3) 0.5375(2) 0.2693(2) 0.0386(7) Uani d . 1 1
N N2 0.3856(3) 0.4435(2) 0.3520(2) 0.0390(7) Uani d . 1 1
N N3 0.5435(3) 0.4141(2) 0.23525(19) 0.0354(6) Uani d . 1 1
N N4 0.5388(3) 0.6062(2) 0.27491(19) 0.0363(6) Uani d . 1 1
N N5 0.3787(3) 0.5174(2) 0.11802(19) 0.0368(6) Uani d . 1 1
N N6 0.2278(3) 0.3621(2) 0.16414(19) 0.0358(6) Uani d . 1 1
N N7 0.6443(3) 0.0884(2) 0.6620(2) 0.0388(7) Uani d . 1 1
N N8 0.4650(3) -0.0055(2) 0.7452(2) 0.0421(7) Uani d . 1 1
N N9 0.6479(3) -0.0345(2) 0.8762(2) 0.0425(7) Uani d . 1 1
N N10 0.7025(3) 0.2397(2) 0.8813(2) 0.0392(7) Uani d . 1 1
N N11 1.0150(3) 0.1090(2) 0.8213(2) 0.0432(7) Uani d . 1 1
N N12 0.7123(3) -0.1607(2) 0.6665(2) 0.0424(7) Uani d . 1 1
O O1 0.2532(3) 0.43098(18) 0.46654(17) 0.0423(6) Uani d . 1 1
O O2 0.5156(3) 0.37206(17) 0.45674(16) 0.0384(6) Uani d . 1 1
O O3 0.5171(3) 0.62797(19) 0.04174(17) 0.0434(6) Uani d . 1 1
O O4 0.2354(3) 0.47773(19) -0.03012(17) 0.0484(7) Uani d . 1 1
O O5 0.2636(3) 0.00215(18) 0.64104(17) 0.0413(6) Uani d . 1 1
O O6 0.2625(3) -0.09010(18) 0.79723(17) 0.0419(6) Uani d . 1 1
O O7 1.0200(6) 0.6983(5) 0.5415(4) 0.0416(19) Uani d P 0.401(7) 1
H H7D 0.9470 0.6556 0.5664 0.050 Uiso d PR 0.401(7) 1
H H7A 0.9659 0.7370 0.5352 0.050 Uiso d PR 0.401(7) 1
O O8 0.0047(9) 0.8413(6) 0.6309(6) 0.058(3) Uani d P 0.322(7) 1
H H8A -0.0198 0.8312 0.6810 0.069 Uiso d PR 0.322(7) 1
H H8B 0.0875 0.8849 0.6421 0.069 Uiso d PR 0.322(7) 1
O O9 -0.0225(9) 0.0250(6) 0.5151(6) 0.042(3) Uani d P 0.277(6) 1
H H9A 0.0440 0.0053 0.5451 0.050 Uiso d PR 0.277(6) 1
H H9B 0.0062 0.0784 0.4956 0.050 Uiso d PR 0.277(6) 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle
N1 C1 C2 . 121.5(3)
N1 C1 H1 . 119.3
C2 C1 H1 . 119.3
C1 C2 C3 . 119.7(4)
C1 C2 H2 . 120.2
C3 C2 H2 . 120.2
C2 C3 C4 . 121.3(4)
C2 C3 H3 . 119.4
C4 C3 H3 . 119.4
C3 C4 C5 . 115.8(3)
C3 C4 H4 . 122.1
C5 C4 H4 . 122.1
N1 C5 C4 . 123.8(3)
N1 C5 C6 . 114.0(3)
C4 C5 C6 . 122.2(3)
O1 C6 N2 . 127.6(3)
O1 C6 C5 . 121.4(3)
N2 C6 C5 . 110.5(3)
O2 C7 N2 . 128.9(3)
O2 C7 C8 . 123.1(3)
N2 C7 C8 . 107.8(3)
N3 C8 C9 . 118.6(3)
N3 C8 C7 . 117.9(3)
C9 C8 C7 . 122.9(3)
C10 C9 C8 . 120.3(3)
C10 C9 H9 . 119.9
C8 C9 H9 . 119.9
C11 C10 C9 . 121.3(4)
C11 C10 H10 . 119.3
C9 C10 H10 . 119.3
C10 C11 C12 . 116.7(4)
C10 C11 H11 . 121.6
C12 C11 H11 . 121.6
N3 C12 C11 . 122.0(3)
N3 C12 H12 . 119.0
C11 C12 H12 . 119.0
N4 C13 C14 . 119.3(3)
N4 C13 H13 . 120.3
C14 C13 H13 . 120.3
C15 C14 C13 . 122.3(3)
C15 C14 H14 . 118.8
C13 C14 H14 . 118.8
C14 C15 C16 . 117.9(4)
C14 C15 H15 . 121.1
C16 C15 H15 . 121.1
C17 C16 C15 . 121.4(4)
C17 C16 H16 . 119.3
C15 C16 H16 . 119.3
C16 C17 N4 . 121.0(3)
C16 C17 C18 . 125.2(3)
N4 C17 C18 . 113.8(3)
O3 C18 N5 . 126.7(3)
O3 C18 C17 . 121.3(3)
N5 C18 C17 . 112.0(3)
O4 C19 N5 . 128.0(3)
O4 C19 C20 . 120.3(3)
N5 C19 C20 . 111.7(3)
C21 C20 N6 . 121.3(3)
C21 C20 C19 . 124.9(3)
N6 C20 C19 . 113.7(3)
C20 C21 C22 . 121.7(3)
C20 C21 H21 . 119.2
C22 C21 H21 . 119.2
C23 C22 C21 . 115.6(3)
C23 C22 H22 . 122.2
C21 C22 H22 . 122.2
C22 C23 C24 . 121.9(3)
C22 C23 H23 . 119.1
C24 C23 H23 . 119.1
N6 C24 C23 . 122.5(3)
N6 C24 H24 . 118.7
C23 C24 H24 . 118.7
C26 C25 N7 . 120.0(3)
C26 C25 H25 . 120.0
N7 C25 H25 . 120.0
C25 C26 C27 . 120.0(3)
C25 C26 H26 . 120.0
C27 C26 H26 . 120.0
C28 C27 C26 . 120.0(3)
C28 C27 H27 . 120.0
C26 C27 H27 . 120.0
C27 C28 C29 . 120.0(3)
C27 C28 H28 . 120.0
C29 C28 H28 . 120.0
C28 C29 N7 . 120.0(3)
C28 C29 C30 . 126.7(3)
N7 C29 C30 . 113.3(3)
O5 C30 N8 . 128.4(4)
O5 C30 C29 . 119.7(3)
N8 C30 C29 . 111.8(3)
O6 C31 N8 . 127.4(3)
O6 C31 C32 . 122.3(3)
N8 C31 C32 . 110.3(3)
N9 C32 C33 . 119.0(3)
N9 C32 C31 . 116.9(3)
C33 C32 C31 . 124.0(3)
C34 C33 C32 . 115.8(3)
C34 C33 H33 . 122.1
C32 C33 H33 . 122.1
C35 C34 C33 . 120.0(3)
C35 C34 H34 . 120.0
C33 C34 H34 . 120.0
C34 C35 C36 . 121.9(4)
C34 C35 H35 . 119.1
C36 C35 H35 . 119.1
N9 C36 C35 . 122.7(3)
N9 C36 H36 . 118.7
C35 C36 H36 . 118.7
N10 C37 Fe2 . 175.1(3)
N11 C38 Fe2 . 177.2(3)
N12 C39 Fe2 . 176.8(3)
N5 Fe1 N2 . 178.25(13)
N5 Fe1 N4 . 82.70(12)
N2 Fe1 N4 . 97.75(12)
N5 Fe1 N6 . 82.91(12)
N2 Fe1 N6 . 96.64(12)
N4 Fe1 N6 . 165.61(12)
N5 Fe1 N1 . 96.89(12)
N2 Fe1 N1 . 81.40(12)
N4 Fe1 N1 . 93.56(12)
N6 Fe1 N1 . 88.18(12)
N5 Fe1 N3 . 99.12(12)
N2 Fe1 N3 . 82.59(12)
N4 Fe1 N3 . 87.56(12)
N6 Fe1 N3 . 94.70(12)
N1 Fe1 N3 . 163.96(12)
N8 Fe2 C38 . 178.23(16)
N8 Fe2 N7 . 82.21(13)
C38 Fe2 N7 . 97.87(14)
N8 Fe2 C37 . 94.17(15)
C38 Fe2 C37 . 84.06(16)
N7 Fe2 C37 . 89.14(14)
N8 Fe2 N9 . 83.05(12)
C38 Fe2 N9 . 96.90(13)
N7 Fe2 N9 . 165.21(12)
C37 Fe2 N9 . 93.16(14)
N8 Fe2 C39 . 95.83(15)
C38 Fe2 C39 . 85.94(16)
N7 Fe2 C39 . 91.68(14)
C37 Fe2 C39 . 169.99(15)
N9 Fe2 C39 . 88.59(15)
C1 N1 C5 . 117.8(3)
C1 N1 Fe1 . 127.5(2)
C5 N1 Fe1 . 114.5(2)
C6 N2 C7 . 123.1(3)
C6 N2 Fe1 . 118.2(2)
C7 N2 Fe1 . 118.2(2)
C12 N3 C8 . 120.6(3)
C12 N3 Fe1 . 126.2(2)
C8 N3 Fe1 . 112.9(2)
C13 N4 C17 . 117.9(3)
C13 N4 Fe1 . 127.7(2)
C17 N4 Fe1 . 114.1(2)
C19 N5 C18 . 125.6(3)
C19 N5 Fe1 . 117.9(2)
C18 N5 Fe1 . 116.5(2)
C24 N6 C20 . 116.9(3)
C24 N6 Fe1 . 129.6(2)
C20 N6 Fe1 . 113.0(2)
C25 N7 C29 . 120.0(3)
C25 N7 Fe2 . 125.4(2)
C29 N7 Fe2 . 114.6(2)
C30 N8 C31 . 124.3(3)
C30 N8 Fe2 . 118.0(3)
C31 N8 Fe2 . 117.7(2)
C36 N9 C32 . 119.0(3)
C36 N9 Fe2 . 129.0(3)
C32 N9 Fe2 . 112.0(2)
H7D O7 H7A . 90.2
H8A O8 H8B . 109.5
O9 O9 H9A 2_556 57.9
O9 O9 H9B 2_556 107.3
H9A O9 H9B . 116.4
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
C1 N1 . 1.338(4)
C1 C2 . 1.363(5)
C1 H1 . 0.9300
C2 C3 . 1.364(5)
C2 H2 . 0.9300
C3 C4 . 1.364(5)
C3 H3 . 0.9300
C4 C5 . 1.390(5)
C4 H4 . 0.9300
C5 N1 . 1.353(5)
C5 C6 . 1.506(5)
C6 O1 . 1.221(4)
C6 N2 . 1.357(5)
C7 O2 . 1.177(4)
C7 N2 . 1.426(5)
C7 C8 . 1.489(5)
C8 N3 . 1.354(5)
C8 C9 . 1.378(5)
C9 C10 . 1.363(5)
C9 H9 . 0.9300
C10 C11 . 1.348(5)
C10 H10 . 0.9300
C11 C12 . 1.406(5)
C11 H11 . 0.9300
C12 N3 . 1.326(5)
C12 H12 . 0.9300
C13 N4 . 1.363(4)
C13 C14 . 1.380(5)
C13 H13 . 0.9300
C14 C15 . 1.336(5)
C14 H14 . 0.9300
C15 C16 . 1.364(5)
C15 H15 . 0.9300
C16 C17 . 1.341(5)
C16 H16 . 0.9300
C17 N4 . 1.384(4)
C17 C18 . 1.478(5)
C18 O3 . 1.247(4)
C18 N5 . 1.385(4)
C19 O4 . 1.221(4)
C19 N5 . 1.373(4)
C19 C20 . 1.500(5)
C20 C21 . 1.320(5)
C20 N6 . 1.409(4)
C21 C22 . 1.453(5)
C21 H21 . 0.9300
C22 C23 . 1.319(5)
C22 H22 . 0.9300
C23 C24 . 1.409(5)
C23 H23 . 0.9300
C24 N6 . 1.321(4)
C24 H24 . 0.9300
C25 C26 . 1.390(5)
C25 N7 . 1.390(5)
C25 H25 . 0.9300
C26 C27 . 1.390(5)
C26 H26 . 0.9300
C27 C28 . 1.390(6)
C27 H27 . 0.9300
C28 C29 . 1.390(5)
C28 H28 . 0.9300
C29 N7 . 1.390(4)
C29 C30 . 1.467(5)
C30 O5 . 1.206(4)
C30 N8 . 1.366(4)
C31 O6 . 1.216(4)
C31 N8 . 1.387(5)
C31 C32 . 1.465(5)
C32 N9 . 1.372(5)
C32 C33 . 1.429(5)
C33 C34 . 1.426(5)
C33 H33 . 0.9300
C34 C35 . 1.247(5)
C34 H34 . 0.9300
C35 C36 . 1.361(5)
C35 H35 . 0.9300
C36 N9 . 1.297(4)
C36 H36 . 0.9300
C37 N10 . 1.117(4)
C37 Fe2 . 1.948(4)
C38 N11 . 1.185(4)
C38 Fe2 . 1.922(4)
C39 N12 . 1.134(5)
C39 Fe2 . 2.000(4)
Fe1 N5 . 1.910(3)
Fe1 N2 . 1.911(3)
Fe1 N4 . 1.956(3)
Fe1 N6 . 1.976(3)
Fe1 N1 . 1.977(3)
Fe1 N3 . 1.979(3)
Fe2 N8 . 1.898(3)
Fe2 N7 . 1.942(3)
Fe2 N9 . 1.977(3)
O7 H7D . 0.9700
O7 H7A . 0.8500
O8 H8A . 0.8500
O8 H8B . 0.8500
O9 O9 2_556 1.014(16)
O9 H9A . 0.8500
O9 H9B . 0.8501
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
N1 C1 C2 C3 -3.7(6)
C1 C2 C3 C4 5.6(6)
C2 C3 C4 C5 -5.2(6)
C3 C4 C5 N1 3.3(5)
C3 C4 C5 C6 -175.4(3)
N1 C5 C6 O1 178.8(3)
C4 C5 C6 O1 -2.5(5)
N1 C5 C6 N2 6.6(4)
C4 C5 C6 N2 -174.7(3)
O2 C7 C8 N3 179.1(3)
N2 C7 C8 N3 -6.1(4)
O2 C7 C8 C9 7.7(6)
N2 C7 C8 C9 -177.4(3)
N3 C8 C9 C10 7.3(5)
C7 C8 C9 C10 178.6(3)
C8 C9 C10 C11 -6.7(6)
C9 C10 C11 C12 4.9(6)
C10 C11 C12 N3 -3.9(6)
N4 C13 C14 C15 -4.4(6)
C13 C14 C15 C16 5.0(6)
C14 C15 C16 C17 -3.6(7)
C15 C16 C17 N4 1.4(7)
C15 C16 C17 C18 -179.3(4)
C16 C17 C18 O3 3.8(6)
N4 C17 C18 O3 -176.9(3)
C16 C17 C18 N5 -177.3(4)
N4 C17 C18 N5 2.1(4)
O4 C19 C20 C21 2.8(6)
N5 C19 C20 C21 -179.7(4)
O4 C19 C20 N6 -178.5(3)
N5 C19 C20 N6 -1.0(5)
N6 C20 C21 C22 1.4(6)
C19 C20 C21 C22 -180.0(4)
C20 C21 C22 C23 -0.5(7)
C21 C22 C23 C24 -0.4(6)
C22 C23 C24 N6 0.4(6)
N7 C25 C26 C27 0.0(6)
C25 C26 C27 C28 0.0(6)
C26 C27 C28 C29 0.0(6)
C27 C28 C29 N7 0.0(5)
C27 C28 C29 C30 -178.7(4)
C28 C29 C30 O5 0.2(6)
N7 C29 C30 O5 -178.6(3)
C28 C29 C30 N8 178.4(3)
N7 C29 C30 N8 -0.4(4)
O6 C31 C32 N9 -179.1(4)
N8 C31 C32 N9 -0.6(5)
O6 C31 C32 C33 3.6(6)
N8 C31 C32 C33 -177.9(4)
N9 C32 C33 C34 8.4(5)
C31 C32 C33 C34 -174.3(4)
C32 C33 C34 C35 -14.2(5)
C33 C34 C35 C36 14.4(6)
C34 C35 C36 N9 -8.5(6)
C2 C1 N1 C5 1.7(5)
C2 C1 N1 Fe1 176.5(3)
C4 C5 N1 C1 -1.6(5)
C6 C5 N1 C1 177.2(3)
C4 C5 N1 Fe1 -177.0(3)
C6 C5 N1 Fe1 1.7(4)
N5 Fe1 N1 C1 -1.8(3)
N2 Fe1 N1 C1 178.5(3)
N4 Fe1 N1 C1 81.2(3)
N6 Fe1 N1 C1 -84.5(3)
N3 Fe1 N1 C1 174.8(4)
N5 Fe1 N1 C5 173.1(2)
N2 Fe1 N1 C5 -6.5(2)
N4 Fe1 N1 C5 -103.8(2)
N6 Fe1 N1 C5 90.5(2)
N3 Fe1 N1 C5 -10.3(6)
O1 C6 N2 C7 3.6(6)
C5 C6 N2 C7 175.2(3)
O1 C6 N2 Fe1 176.0(3)
C5 C6 N2 Fe1 -12.5(4)
O2 C7 N2 C6 -12.3(6)
C8 C7 N2 C6 173.2(3)
O2 C7 N2 Fe1 175.4(3)
C8 C7 N2 Fe1 0.9(4)
N4 Fe1 N2 C6 103.4(3)
N6 Fe1 N2 C6 -76.2(3)
N1 Fe1 N2 C6 10.9(3)
N3 Fe1 N2 C6 -170.1(3)
N4 Fe1 N2 C7 -83.9(3)
N6 Fe1 N2 C7 96.5(3)
N1 Fe1 N2 C7 -176.4(3)
N3 Fe1 N2 C7 2.6(2)
C11 C12 N3 C8 4.8(5)
C11 C12 N3 Fe1 177.5(3)
C9 C8 N3 C12 -6.3(5)
C7 C8 N3 C12 -178.1(3)
C9 C8 N3 Fe1 -180.0(3)
C7 C8 N3 Fe1 8.3(4)
N5 Fe1 N3 C12 1.2(3)
N2 Fe1 N3 C12 -179.1(3)
N4 Fe1 N3 C12 -81.0(3)
N6 Fe1 N3 C12 84.8(3)
N1 Fe1 N3 C12 -175.4(4)
N5 Fe1 N3 C8 174.5(2)
N2 Fe1 N3 C8 -5.9(2)
N4 Fe1 N3 C8 92.3(2)
N6 Fe1 N3 C8 -102.0(2)
N1 Fe1 N3 C8 -2.1(6)
C14 C13 N4 C17 2.0(5)
C14 C13 N4 Fe1 175.9(2)
C16 C17 N4 C13 -0.7(5)
C18 C17 N4 C13 180.0(3)
C16 C17 N4 Fe1 -175.3(3)
C18 C17 N4 Fe1 5.3(4)
N5 Fe1 N4 C13 178.0(3)
N2 Fe1 N4 C13 -0.3(3)
N6 Fe1 N4 C13 178.0(4)
N1 Fe1 N4 C13 81.5(3)
N3 Fe1 N4 C13 -82.5(3)
N5 Fe1 N4 C17 -7.9(3)
N2 Fe1 N4 C17 173.8(2)
N6 Fe1 N4 C17 -7.9(6)
N1 Fe1 N4 C17 -104.4(3)
N3 Fe1 N4 C17 91.6(3)
O4 C19 N5 C18 -10.3(6)
C20 C19 N5 C18 172.4(3)
O4 C19 N5 Fe1 171.3(3)
C20 C19 N5 Fe1 -5.9(4)
O3 C18 N5 C19 -8.3(6)
C17 C18 N5 C19 172.8(3)
O3 C18 N5 Fe1 170.1(3)
C17 C18 N5 Fe1 -8.8(4)
N4 Fe1 N5 C19 -172.1(3)
N6 Fe1 N5 C19 7.9(3)
N1 Fe1 N5 C19 -79.4(3)
N3 Fe1 N5 C19 101.6(3)
N4 Fe1 N5 C18 9.4(2)
N6 Fe1 N5 C18 -170.6(3)
N1 Fe1 N5 C18 102.1(3)
N3 Fe1 N5 C18 -76.9(3)
C23 C24 N6 C20 0.5(5)
C23 C24 N6 Fe1 171.9(3)
C21 C20 N6 C24 -1.4(5)
C19 C20 N6 C24 179.9(3)
C21 C20 N6 Fe1 -174.2(3)
C19 C20 N6 Fe1 7.0(4)
N5 Fe1 N6 C24 -179.8(3)
N2 Fe1 N6 C24 -1.5(3)
N4 Fe1 N6 C24 -179.8(4)
N1 Fe1 N6 C24 -82.6(3)
N3 Fe1 N6 C24 81.6(3)
N5 Fe1 N6 C20 -8.0(2)
N2 Fe1 N6 C20 170.3(2)
N4 Fe1 N6 C20 -8.1(6)
N1 Fe1 N6 C20 89.1(2)
N3 Fe1 N6 C20 -106.7(2)
C26 C25 N7 C29 0.0(6)
C26 C25 N7 Fe2 179.5(3)
C28 C29 N7 C25 0.0(5)
C30 C29 N7 C25 178.8(3)
C28 C29 N7 Fe2 -179.6(3)
C30 C29 N7 Fe2 -0.7(4)
N8 Fe2 N7 C25 -178.4(3)
C38 Fe2 N7 C25 3.4(3)
C37 Fe2 N7 C25 87.3(3)
N9 Fe2 N7 C25 -173.6(5)
C39 Fe2 N7 C25 -82.7(3)
N8 Fe2 N7 C29 1.1(2)
C38 Fe2 N7 C29 -177.1(3)
C37 Fe2 N7 C29 -93.2(3)
N9 Fe2 N7 C29 6.0(7)
C39 Fe2 N7 C29 96.8(3)
O5 C30 N8 C31 -0.4(6)
C29 C30 N8 C31 -178.4(3)
O5 C30 N8 Fe2 179.4(3)
C29 C30 N8 Fe2 1.4(4)
O6 C31 N8 C30 -1.2(7)
C32 C31 N8 C30 -179.6(3)
O6 C31 N8 Fe2 179.0(3)
C32 C31 N8 Fe2 0.7(4)
N7 Fe2 N8 C30 -1.4(3)
C37 Fe2 N8 C30 87.1(3)
N9 Fe2 N8 C30 179.8(3)
C39 Fe2 N8 C30 -92.3(3)
N7 Fe2 N8 C31 178.4(3)
C37 Fe2 N8 C31 -93.1(3)
N9 Fe2 N8 C31 -0.4(3)
C39 Fe2 N8 C31 87.4(3)
C35 C36 N9 C32 2.4(6)
C35 C36 N9 Fe2 -178.5(3)
C33 C32 N9 C36 -3.0(5)
C31 C32 N9 C36 179.6(3)
C33 C32 N9 Fe2 177.8(3)
C31 C32 N9 Fe2 0.3(4)
N8 Fe2 N9 C36 -179.1(4)
C38 Fe2 N9 C36 -0.9(4)
N7 Fe2 N9 C36 176.1(4)
C37 Fe2 N9 C36 -85.3(4)
C39 Fe2 N9 C36 84.9(4)
N8 Fe2 N9 C32 0.0(3)
C38 Fe2 N9 C32 178.3(3)
N7 Fe2 N9 C32 -4.8(7)
C37 Fe2 N9 C32 93.9(3)
C39 Fe2 N9 C32 -96.0(3)
