#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2007220.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_2007220
loop_
_publ_author_name
'Nieuwenhuyzen, M.'
'Bertram, B.'
'Gallagher, J. F.'
'Vos, J. G.'
_publ_section_title
;
 Dipotassium (2,2'-Bipyridyl-<i>N</i>,<i>N</i>')tetracyanoferrate(II)
 2.5-Hydrate, K~2~[Fe(bpy)(CN)~4~].2.5H~2~O
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              603
_journal_page_last               606
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          'K2 [Fe (C1 N1)4 (C10 H8 N2)], 2.5H2 O1'
_chemical_formula_structural     'C14 H13 Fe K2 N6 O2.50'
_chemical_formula_sum            'C14 H13 Fe K2 N6 O2.5'
_chemical_formula_weight         439.35
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 99.460(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.7650(10)
_cell_length_b                   26.708(2)
_cell_length_c                   7.6153(9)
_cell_measurement_reflns_used    38
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      5.0
_cell_volume                     3564.1(5)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1993)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1990b)'
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       \w
_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  0.033
_diffrn_reflns_av_sigmaI/netI    0.052
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6753
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2.32
_diffrn_standards_decay_%        3
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.337
_exptl_absorpt_correction_T_max  0.755
_exptl_absorpt_correction_T_min  0.617
_exptl_absorpt_correction_type   'empirical \y scans (Sheldrick, 1990b)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1784
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.406
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.049
_refine_ls_goodness_of_fit_obs   1.121
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         6241
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_restrained_S_obs      1.121
_refine_ls_R_factor_all          0.086
_refine_ls_R_factor_obs          0.045
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
'calc w = 1/[\s^2^(Fo^2^)+(0.0429P)^2^+4.5423P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_wR_factor_all         0.110
_refine_ls_wR_factor_obs         0.093
_reflns_number_observed          4071
_reflns_number_total             6245
_reflns_observed_criterion       I>2\s(I)
_[local]_cod_data_source_file    cf1210.cif
_[local]_cod_data_source_block   febpy
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
_[local]_cod_chemical_formula_sum_orig 'C14 H13 Fe K2 N6 O2.50'
_cod_original_cell_volume        3563.9(6)
_cod_database_code               2007220
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
C1A 0.016(2) 0.016(2) 0.003(2) 0.000(2) 0.000(2) 0.002(2)
N2A 0.015(2) 0.013(2) 0.009(2) -0.0023(15) 0.002(2) -0.001(2)
C3A 0.018(2) 0.014(2) 0.022(3) -0.007(2) 0.006(2) 0.001(2)
C4A 0.015(2) 0.026(3) 0.020(3) 0.002(2) 0.008(2) -0.001(2)
C5A 0.021(2) 0.019(3) 0.013(3) 0.005(2) 0.003(2) -0.001(2)
C6A 0.017(2) 0.015(2) 0.011(2) 0.002(2) 0.001(2) -0.001(2)
C1B 0.014(2) 0.011(2) 0.007(2) -0.005(2) -0.002(2) 0.000(2)
N2B 0.015(2) 0.008(2) 0.008(2) 0.0016(14) 0.001(2) 0.001(2)
C3B 0.018(2) 0.015(2) 0.014(3) 0.001(2) 0.006(2) -0.001(2)
C4B 0.019(2) 0.017(2) 0.018(3) -0.005(2) 0.006(2) 0.001(2)
C5B 0.022(3) 0.011(2) 0.015(3) -0.005(2) 0.001(2) 0.004(2)
C6B 0.019(2) 0.011(2) 0.006(2) -0.001(2) -0.001(2) -0.003(2)
C1C 0.018(2) 0.013(2) 0.003(2) -0.002(2) -0.003(2) 0.002(2)
N2C 0.012(2) 0.015(2) 0.007(2) 0.0006(15) -0.001(2) 0.001(2)
C3C 0.016(2) 0.013(2) 0.015(3) 0.001(2) 0.007(2) 0.000(2)
C4C 0.016(2) 0.024(3) 0.020(3) 0.005(2) 0.005(2) 0.003(2)
C5C 0.021(2) 0.019(2) 0.010(3) 0.007(2) 0.003(2) -0.004(2)
C6C 0.022(3) 0.015(2) 0.012(2) 0.003(2) -0.001(2) 0.002(2)
C1D 0.020(2) 0.010(2) 0.007(2) 0.001(2) -0.002(2) 0.000(2)
N2D 0.011(2) 0.011(2) 0.014(2) 0.0010(14) 0.001(2) 0.002(2)
C3D 0.020(2) 0.015(2) 0.014(3) -0.001(2) 0.008(2) 0.003(2)
C4D 0.015(2) 0.026(3) 0.015(3) -0.003(2) 0.004(2) 0.001(2)
C5D 0.019(2) 0.015(2) 0.018(3) -0.006(2) 0.000(2) 0.002(2)
C6D 0.019(2) 0.011(2) 0.014(3) -0.001(2) -0.002(2) 0.001(2)
Fe1 0.0116(3) 0.0092(3) 0.0099(4) 0.0006(2) 0.0029(3) 0.0008(3)
Fe2 0.0128(3) 0.0083(3) 0.0094(4) -0.0011(2) 0.0029(3) -0.0005(3)
K1 0.0211(5) 0.0132(5) 0.0132(5) 0.0005(4) 0.0054(4) -0.0003(4)
K2 0.0212(5) 0.0140(5) 0.0137(6) -0.0024(4) 0.0040(4) 0.0001(4)
K3 0.0188(5) 0.0375(7) 0.0193(6) 0.0035(5) 0.0037(4) -0.0009(5)
K4 0.0154(5) 0.0180(5) 0.0156(5) 0.0030(4) 0.0031(4) 0.0014(4)
O1 0.026(2) 0.057(3) 0.035(2) -0.013(2) 0.010(2) -0.012(2)
O2 0.032(2) 0.024(2) 0.028(2) -0.004(2) 0.003(2) 0.005(2)
O3 0.019(2) 0.019(2) 0.023(2) -0.0001(14) -0.0041(14) 0.002(2)
O4 0.020(2) 0.038(2) 0.038(2) -0.008(2) -0.001(2) -0.004(2)
O5 0.020(2) 0.050(2) 0.017(2) 0.005(2) 0.0012(15) 0.009(2)
C1 0.011(2) 0.012(2) 0.011(3) -0.005(2) 0.000(2) 0.005(2)
N1 0.015(2) 0.015(2) 0.020(2) -0.003(2) 0.006(2) 0.000(2)
C2 0.011(2) 0.012(2) 0.019(3) 0.001(2) 0.007(2) 0.001(2)
N2 0.022(2) 0.015(2) 0.017(2) 0.001(2) -0.003(2) -0.002(2)
C3 0.015(2) 0.004(2) 0.018(3) -0.001(2) 0.006(2) 0.003(2)
N3 0.021(2) 0.012(2) 0.019(2) -0.002(2) -0.002(2) 0.002(2)
C4 0.012(2) 0.008(2) 0.018(3) 0.005(2) 0.007(2) 0.003(2)
N4 0.018(2) 0.022(2) 0.018(2) 0.001(2) 0.001(2) -0.002(2)
C5 0.014(2) 0.011(2) 0.017(3) -0.004(2) 0.007(2) 0.000(2)
N5 0.028(2) 0.017(2) 0.015(2) -0.008(2) -0.001(2) 0.004(2)
C6 0.014(2) 0.015(2) 0.012(3) -0.005(2) 0.000(2) 0.002(2)
N6 0.019(2) 0.016(2) 0.018(2) 0.001(2) 0.004(2) 0.002(2)
C7 0.012(2) 0.012(2) 0.011(2) 0.006(2) 0.000(2) 0.000(2)
N7 0.014(2) 0.017(2) 0.016(2) 0.001(2) 0.004(2) 0.005(2)
C8 0.015(2) 0.013(2) 0.010(2) 0.000(2) 0.003(2) -0.004(2)
N8 0.021(2) 0.007(2) 0.017(2) -0.002(2) 0.005(2) 0.000(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
C1A 0.4236(3) 0.4651(2) 0.8399(6) 0.0120(10) Uani d R 1 C
N2A 0.4084(2) 0.41713(13) 0.8855(5) 0.0122(8) Uani d R 1 N
C3A 0.3443(2) 0.4092(2) 0.9526(6) 0.0176(11) Uani d R 1 C
H3A 0.3316(2) 0.3831(2) 0.9709(6) 0.021 Uiso d R 1 H
C4A 0.2931(3) 0.4465(2) 0.9770(7) 0.0199(11) Uani d R 1 C
H4A 0.2470(3) 0.4408(2) 1.0285(7) 0.024 Uiso d R 1 H
C5A 0.3086(3) 0.4949(2) 0.9299(6) 0.0177(10) Uani d R 1 C
H5A 0.2757(3) 0.5324(2) 0.9391(6) 0.021 Uiso d R 1 H
C6A 0.3746(2) 0.5045(2) 0.8621(6) 0.0145(10) Uani d R 1 C
H6A 0.3839(2) 0.5422(2) 0.8267(6) 0.017 Uiso d R 1 H
C1B 0.4945(2) 0.4706(2) 0.7682(6) 0.0108(9) Uani d R 1 C
N2B 0.5306(2) 0.42699(13) 0.7456(5) 0.0102(8) Uani d R 1 N
C3B 0.5956(3) 0.4289(2) 0.6773(6) 0.0156(10) Uani d R 1 C
H3B 0.6200(3) 0.3889(2) 0.6574(6) 0.019 Uiso d R 1 H
C4B 0.6268(3) 0.4735(2) 0.6293(6) 0.0175(11) Uani d R 1 C
H4B 0.6726(3) 0.4684(2) 0.5775(6) 0.021 Uiso d R 1 H
C5B 0.5902(3) 0.5179(2) 0.6534(6) 0.0162(10) Uani d R 1 C
H5B 0.6080(3) 0.5483(2) 0.6187(6) 0.019 Uiso d R 1 H
C6B 0.5233(2) 0.5169(2) 0.7236(6) 0.0125(10) Uani d R 1 C
H6B 0.4989(2) 0.5518(2) 0.7572(6) 0.015 Uiso d R 1 H
C1C 0.0055(3) 0.4698(2) 0.7367(6) 0.0118(9) Uani d R 1 C
N2C -0.0259(2) 0.42411(13) 0.7588(5) 0.0115(8) Uani d R 1 N
C3C -0.0907(2) 0.4228(2) 0.8286(6) 0.0141(10) Uani d R 1 C
H3C -0.1097(2) 0.3893(2) 0.8361(6) 0.017 Uiso d R 1 H
C4C -0.1263(3) 0.4657(2) 0.8747(7) 0.0200(11) Uani d R 1 C
H4C -0.1712(3) 0.4593(2) 0.9240(7) 0.024 Uiso d R 1 H
C5C -0.0945(3) 0.5122(2) 0.8508(6) 0.0165(10) Uani d R 1 C
H5C -0.1253(3) 0.5388(2) 0.8873(6) 0.020 Uiso d R 1 H
C6C -0.0278(3) 0.5142(2) 0.7808(6) 0.0167(10) Uani d R 1 C
H6C -0.0077(3) 0.5482(2) 0.7433(6) 0.020 Uiso d R 1 H
C1D 0.0765(3) 0.4672(2) 0.6616(6) 0.0127(10) Uani d R 1 C
N2D 0.0956(2) 0.42038(13) 0.6153(5) 0.0121(8) Uani d R 1 N
C3D 0.1590(3) 0.4154(2) 0.5419(6) 0.0158(10) Uani d R 1 C
H3D 0.1697(3) 0.3819(2) 0.5222(6) 0.019 Uiso d R 1 H
C4D 0.2065(3) 0.4549(2) 0.5165(6) 0.0186(11) Uani d R 1 C
H4D 0.2492(3) 0.4516(2) 0.4493(6) 0.022 Uiso d R 1 H
C5D 0.1867(3) 0.5030(2) 0.5672(6) 0.0178(10) Uani d R 1 C
H5D 0.2181(3) 0.5315(2) 0.5520(6) 0.021 Uiso d R 1 H
C6D 0.1213(2) 0.5088(2) 0.6385(6) 0.0153(10) Uani d R 1 C
H6D 0.1095(2) 0.5418(2) 0.6767(6) 0.018 Uiso d R 1 H
Fe1 0.03065(3) 0.36553(2) 0.68623(8) 0.0101(2) Uani d R 1 Fe
Fe2 0.48095(3) 0.36550(2) 0.82093(8) 0.0101(2) Uani d R 1 Fe
K1 0.03810(6) 0.29287(4) 0.19043(13) 0.0155(2) Uani d R 1 K
K2 0.49576(6) 0.29276(4) 0.32404(13) 0.0162(2) Uani d R 1 K
K3 -0.17485(6) 0.28052(4) 0.47094(15) 0.0251(3) Uani d R 1 K
K4 0.28282(5) 0.27617(4) 0.59353(13) 0.0163(2) Uani d R 1 K
O1 -0.2745(2) 0.3823(2) 0.4137(5) 0.0386(10) Uani d R 1 O
H11 -0.3233(2) 0.3683(2) 0.3558(5) 0.046 Uiso d R 1 H
H12 -0.2711(2) 0.3589(2) 0.5323(5) 0.046 Uiso d R 1 H
O2 -0.2779(2) 0.27359(13) 0.1445(5) 0.0282(8) Uani d R 1 O
H21 -0.3249(2) 0.25777(13) 0.1838(5) 0.034 Uiso d R 1 H
H22 -0.2986(2) 0.30809(13) 0.1364(5) 0.034 Uiso d R 1 H
O3 0.2582(2) 0.31126(11) 0.2450(5) 0.0213(7) Uani d R 1 O
H32 0.2933(2) 0.34102(11) 0.2704(5) 0.026 Uiso d R 1 H
H31 0.2177(2) 0.33082(11) 0.1866(5) 0.026 Uiso d R 1 H
O4 -0.2539(2) 0.33831(13) 0.7504(5) 0.0328(8) Uani d R 1 O
H41 -0.2951(2) 0.31887(13) 0.7598(5) 0.039 Uiso d R 1 H
H42 -0.2390(2) 0.34880(13) 0.8624(5) 0.039 Uiso d R 1 H
O5 -0.2126(2) 0.38039(13) 0.0926(5) 0.0292(9) Uani d R 1 O
H51 -0.2319(2) 0.37868(13) 0.1931(5) 0.035 Uiso d R 1 H
H52 -0.1693(2) 0.36868(13) 0.1426(5) 0.035 Uiso d R 1 H
C1 0.0901(2) 0.3143(2) 0.6059(6) 0.0117(10) Uani d R 1 C
N1 0.1256(2) 0.28334(14) 0.5498(5) 0.0165(9) Uani d R 1 N
C2 0.4185(2) 0.3616(2) 0.5884(6) 0.0138(10) Uani d R 1 C
N2 0.3830(2) 0.35907(14) 0.4473(6) 0.0186(9) Uani d R 1 N
C3 0.0960(2) 0.3652(2) 0.9154(6) 0.0120(10) Uani d R 1 C
N3 0.1354(2) 0.36552(14) 1.0536(6) 0.0179(9) Uani d R 1 N
C4 -0.0344(2) 0.3639(2) 0.4559(6) 0.0124(10) Uani d R 1 C
N4 -0.0730(2) 0.35974(15) 0.3178(6) 0.0196(9) Uani d R 1 N
C5 0.5458(2) 0.3682(2) 1.0505(6) 0.0134(10) Uani d R 1 C
N5 0.5849(2) 0.36757(15) 1.1885(6) 0.0205(9) Uani d R 1 N
C6 0.5500(2) 0.3194(2) 0.7434(6) 0.0138(10) Uani d R 1 C
N6 0.5906(2) 0.29027(14) 0.6935(5) 0.0175(9) Uani d R 1 N
C7 -0.0313(2) 0.3156(2) 0.7708(6) 0.0121(10) Uani d R 1 C
N7 -0.0673(2) 0.28406(14) 0.8217(5) 0.0157(8) Uani d R 1 N
C8 0.4273(2) 0.3114(2) 0.9038(6) 0.0124(10) Uani d R 1 C
N8 0.3944(2) 0.27805(13) 0.9549(5) 0.0149(8) Uani d R 1 N
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'
K K 0.2009 0.2494 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
N2A C1A C6A . . 121.5(4)
N2A C1A C1B . . 114.1(4)
C6A C1A C1B . . 124.4(4)
C3A N2A C1A . . 117.5(4)
C3A N2A Fe2 . . 127.4(3)
C1A N2A Fe2 . . 114.9(3)
N2A C3A C4A . . 123.9(4)
C5A C4A C3A . . 118.4(4)
C6A C5A C4A . . 119.3(4)
C5A C6A C1A . . 119.4(4)
N2B C1B C6B . . 121.9(4)
N2B C1B C1A . . 114.7(4)
C6B C1B C1A . . 123.4(4)
C3B N2B C1B . . 118.2(4)
C3B N2B Fe2 . . 126.3(3)
C1B N2B Fe2 . . 115.5(3)
N2B C3B C4B . . 122.7(4)
C5B C4B C3B . . 119.0(4)
C4B C5B C6B . . 119.4(4)
C5B C6B C1B . . 118.8(4)
N2C C1C C6C . . 122.3(4)
N2C C1C C1D . . 113.6(4)
C6C C1C C1D . . 124.1(4)
C3C N2C C1C . . 117.8(4)
C3C N2C Fe1 . . 126.5(3)
C1C N2C Fe1 . . 115.8(3)
N2C C3C C4C . . 122.4(4)
C3C C4C C5C . . 119.6(4)
C6C C5C C4C . . 118.7(4)
C5C C6C C1C . . 119.2(4)
N2D C1D C6D . . 121.9(4)
N2D C1D C1C . . 114.4(4)
C6D C1D C1C . . 123.7(4)
C3D N2D C1D . . 117.6(4)
C3D N2D Fe1 . . 127.0(3)
C1D N2D Fe1 . . 115.2(3)
N2D C3D C4D . . 123.6(4)
C3D C4D C5D . . 118.2(4)
C6D C5D C4D . . 118.7(4)
C5D C6D C1D . . 119.9(4)
C1 Fe1 C7 . . 89.3(2)
C1 Fe1 C3 . . 90.2(2)
C7 Fe1 C3 . . 89.2(2)
C1 Fe1 C4 . . 88.4(2)
C7 Fe1 C4 . . 89.9(2)
C3 Fe1 C4 . . 178.4(2)
C1 Fe1 N2C . . 174.3(2)
C7 Fe1 N2C . . 96.3(2)
C3 Fe1 N2C . . 90.5(2)
C4 Fe1 N2C . . 90.9(2)
C1 Fe1 N2D . . 93.7(2)
C7 Fe1 N2D . . 175.7(2)
C3 Fe1 N2D . . 87.7(2)
C4 Fe1 N2D . . 93.3(2)
N2C Fe1 N2D . . 80.72(15)
C8 Fe2 C6 . . 89.7(2)
C8 Fe2 C5 . . 89.1(2)
C6 Fe2 C5 . . 89.2(2)
C8 Fe2 C2 . . 91.1(2)
C6 Fe2 C2 . . 89.0(2)
C5 Fe2 C2 . . 178.2(2)
C8 Fe2 N2B . . 174.2(2)
C6 Fe2 N2B . . 96.0(2)
C5 Fe2 N2B . . 90.2(2)
C2 Fe2 N2B . . 89.7(2)
C8 Fe2 N2A . . 93.7(2)
C6 Fe2 N2A . . 175.6(2)
C5 Fe2 N2A . . 93.7(2)
C2 Fe2 N2A . . 88.1(2)
N2B Fe2 N2A . . 80.61(14)
N1 K1 N3 4_565 1_554 87.09(11)
N1 K1 N1 4_565 . 92.88(10)
N3 K1 N1 1_554 . 97.91(11)
N1 K1 N4 4_565 . 170.56(11)
N3 K1 N4 1_554 . 100.58(12)
N1 K1 N4 . . 91.51(11)
N1 K1 N7 4_565 4_565 92.50(11)
N3 K1 N7 1_554 4_565 178.07(11)
N1 K1 N7 . 4_565 83.99(10)
N4 K1 N7 . 4_565 79.64(10)
N1 K1 C1 4_565 4_565 21.96(11)
N3 K1 C1 1_554 4_565 109.04(12)
N1 K1 C1 . 4_565 89.05(11)
N4 K1 C1 . 4_565 150.01(12)
N7 K1 C1 4_565 4_565 70.59(11)
N1 K1 N7 4_565 1_554 83.82(10)
N3 K1 N7 1_554 1_554 91.83(11)
N1 K1 N7 . 1_554 169.55(11)
N4 K1 N7 . 1_554 90.40(11)
N7 K1 N7 4_565 1_554 86.24(9)
C1 K1 N7 4_565 1_554 84.19(11)
N1 K1 C3 4_565 1_554 86.02(11)
N3 K1 C3 1_554 1_554 21.73(11)
N1 K1 C3 . 1_554 119.64(11)
N4 K1 C3 . 1_554 99.06(12)
N7 K1 C3 4_565 1_554 156.36(11)
C1 K1 C3 4_565 1_554 106.66(12)
N7 K1 C3 1_554 1_554 70.13(11)
N1 K1 C4 4_565 . 162.94(12)
N3 K1 C4 1_554 . 98.99(11)
N1 K1 C4 . . 70.57(11)
N4 K1 C4 . . 21.32(10)
N7 K1 C4 4_565 . 81.93(11)
C1 K1 C4 4_565 . 147.44(12)
N7 K1 C4 1_554 . 111.72(11)
C3 K1 C4 1_554 . 105.50(12)
N1 K1 C1 4_565 . 114.17(11)
N3 K1 C1 1_554 . 98.22(11)
N1 K1 C1 . . 21.29(10)
N4 K1 C1 . . 70.46(12)
N7 K1 C1 4_565 . 83.68(10)
C1 K1 C1 4_565 . 108.81(12)
N7 K1 C1 1_554 . 159.67(11)
C3 K1 C1 1_554 . 118.41(11)
C4 K1 C1 . . 49.36(11)
N1 K1 C7 4_565 4_565 71.54(11)
N3 K1 C7 1_554 4_565 158.61(12)
N1 K1 C7 . 4_565 84.60(11)
N4 K1 C7 . 4_565 100.58(11)
N7 K1 C7 4_565 4_565 20.97(10)
C1 K1 C7 4_565 4_565 49.62(12)
N7 K1 C7 1_554 4_565 84.95(11)
C3 K1 C7 1_554 4_565 148.21(12)
C4 K1 C7 . 4_565 101.85(11)
C1 K1 C7 . 4_565 91.74(11)
N1 K1 C7 4_565 1_554 84.73(11)
N3 K1 C7 1_554 1_554 71.21(11)
N1 K1 C7 . 1_554 168.94(11)
N4 K1 C7 . 1_554 92.49(11)
N7 K1 C7 4_565 1_554 106.87(11)
C1 K1 C7 4_565 1_554 92.62(11)
N7 K1 C7 1_554 1_554 20.69(10)
C3 K1 C7 1_554 1_554 49.49(11)
C4 K1 C7 . 1_554 112.31(11)
C1 K1 C7 . 1_554 158.38(12)
C7 K1 C7 4_565 1_554 104.77(13)
N5 K2 N8 1_554 4_565 175.34(12)
N5 K2 N2 1_554 . 98.14(12)
N8 K2 N2 4_565 . 77.82(10)
N5 K2 N6 1_554 . 95.43(11)
N8 K2 N6 4_565 . 87.03(10)
N2 K2 N6 . . 91.19(11)
N5 K2 N6 1_554 4_565 91.28(11)
N8 K2 N6 4_565 4_565 92.58(11)
N2 K2 N6 . 4_565 169.73(11)
N6 K2 N6 . 4_565 91.96(10)
N5 K2 N8 1_554 1_554 92.00(11)
N8 K2 N8 4_565 1_554 85.88(9)
N2 K2 N8 . 1_554 92.35(11)
N6 K2 N8 . 1_554 171.24(11)
N6 K2 N8 4_565 1_554 83.22(10)
N5 K2 C5 1_554 1_554 21.75(11)
N8 K2 C5 4_565 1_554 155.39(12)
N2 K2 C5 . 1_554 96.19(12)
N6 K2 C5 . 1_554 117.16(11)
N6 K2 C5 4_565 1_554 91.06(11)
N8 K2 C5 1_554 1_554 70.39(11)
N5 K2 C8 1_554 4_565 161.77(13)
N8 K2 C8 4_565 4_565 21.83(11)
N2 K2 C8 . 4_565 99.55(11)
N6 K2 C8 . 4_565 88.56(11)
N6 K2 C8 4_565 4_565 70.77(11)
N8 K2 C8 1_554 4_565 82.95(11)
C5 K2 C8 1_554 4_565 149.49(12)
N5 K2 C2 1_554 . 98.43(12)
N8 K2 C2 4_565 . 78.67(11)
N2 K2 C2 . . 21.18(11)
N6 K2 C2 . . 70.05(11)
N6 K2 C2 4_565 . 160.18(12)
N8 K2 C2 1_554 . 113.45(11)
C5 K2 C2 1_554 . 104.33(12)
C8 K2 C2 4_565 . 99.65(12)
N5 K2 C6 1_554 4_565 112.37(13)
N8 K2 C6 4_565 4_565 71.46(11)
N2 K2 C6 . 4_565 149.03(12)
N6 K2 C6 . 4_565 91.06(11)
N6 K2 C6 4_565 4_565 21.12(11)
N8 K2 C6 1_554 4_565 81.81(11)
C5 K2 C6 1_554 4_565 110.10(12)
C8 K2 C6 4_565 4_565 49.64(12)
C2 K2 C6 . 4_565 145.42(12)
N5 K2 C6 1_554 . 96.29(12)
N8 K2 C6 4_565 . 84.60(11)
N2 K2 C6 . . 70.29(12)
N6 K2 C6 . . 20.98(10)
N6 K2 C6 4_565 . 112.85(11)
N8 K2 C6 1_554 . 161.63(11)
C5 K2 C6 1_554 . 116.18(12)
C8 K2 C6 4_565 . 93.77(12)
C2 K2 C6 . . 49.12(11)
C6 K2 C6 4_565 . 109.81(12)
N5 K2 C8 1_554 1_554 71.22(11)
N8 K2 C8 4_565 1_554 106.47(11)
N2 K2 C8 . 1_554 93.28(11)
N6 K2 C8 . 1_554 166.39(11)
N6 K2 C8 4_565 1_554 85.88(11)
N8 K2 C8 1_554 1_554 20.87(10)
C5 K2 C8 1_554 1_554 49.55(11)
C8 K2 C8 4_565 1_554 103.33(12)
C2 K2 C8 . 1_554 113.57(12)
C6 K2 C8 4_565 1_554 91.70(11)
C6 K2 C8 . 1_554 158.18(12)
O2 K3 O2 4_566 . 90.11(10)
O2 K3 N7 4_566 4_565 113.16(11)
O2 K3 N7 . 4_565 89.43(11)
O2 K3 N7 4_566 . 88.10(10)
O2 K3 N7 . . 177.85(11)
N7 K3 N7 4_565 . 90.18(10)
O2 K3 N4 4_566 . 168.08(11)
O2 K3 N4 . . 92.70(11)
N7 K3 N4 4_565 . 78.46(10)
N7 K3 N4 . . 89.29(11)
O2 K3 O4 4_566 . 62.49(10)
O2 K3 O4 . . 109.22(10)
N7 K3 O4 4_565 . 160.43(11)
N7 K3 O4 . . 70.97(10)
N4 K3 O4 . . 105.69(10)
O2 K3 O1 4_566 . 96.35(10)
O2 K3 O1 . . 71.16(10)
N7 K3 O1 4_565 . 144.85(11)
N7 K3 O1 . . 110.22(10)
N4 K3 O1 . . 73.68(10)
O4 K3 O1 . . 51.86(10)
O2 K3 C7 4_566 . 108.12(11)
O2 K3 C7 . . 161.21(11)
N7 K3 C7 4_565 . 87.49(10)
N7 K3 C7 . . 20.82(10)
N4 K3 C7 . . 68.53(11)
O4 K3 C7 . . 76.71(10)
O1 K3 C7 . . 101.53(10)
O2 K3 C4 4_566 . 153.74(11)
O2 K3 C4 . . 112.88(11)
N7 K3 C4 4_565 . 80.91(10)
N7 K3 C4 . . 69.14(11)
N4 K3 C4 . . 20.23(10)
O4 K3 C4 . . 96.59(10)
O1 K3 C4 . . 80.29(10)
C7 K3 C4 . . 48.34(12)
O2 K3 K3 4_566 4_565 109.06(8)
O2 K3 K3 . 4_565 42.89(8)
N7 K3 K3 4_565 4_565 46.77(8)
N7 K3 K3 . 4_565 136.87(8)
N4 K3 K3 . 4_565 80.58(8)
O4 K3 K3 . 4_565 152.10(7)
O1 K3 K3 . 4_565 106.84(7)
C7 K3 K3 . 4_565 129.60(8)
C4 K3 K3 . 4_565 96.74(8)
O2 K3 K3 4_566 4_566 43.18(7)
O2 K3 K3 . 4_566 132.95(8)
N7 K3 K3 4_565 4_566 102.87(8)
N7 K3 K3 . 4_566 45.15(7)
N4 K3 K3 . 4_566 134.07(8)
O4 K3 K3 . 4_566 60.20(7)
O1 K3 K3 . 4_566 111.84(8)
C7 K3 K3 . 4_566 65.70(8)
C4 K3 K3 . 4_566 113.85(9)
K3 K3 K3 4_565 4_566 133.64(6)
O2 K3 K1 4_566 4_566 100.34(7)
O2 K3 K1 . 4_566 134.64(8)
N7 K3 K1 4_565 4_566 45.83(8)
N7 K3 K1 . 4_566 44.70(7)
N4 K3 K1 . 4_566 85.87(8)
O4 K3 K1 . 4_566 114.79(7)
O1 K3 K1 . 4_566 148.63(7)
C7 K3 K1 . 4_566 47.97(8)
C4 K3 K1 . 4_566 72.99(7)
K3 K3 K1 4_565 4_566 92.55(3)
K3 K3 K1 4_566 4_566 66.44(3)
O3 K4 N1 4_566 . 83.02(11)
O3 K4 O3 4_566 . 134.04(11)
N1 K4 O3 . . 82.20(11)
O3 K4 N8 4_566 4_565 83.52(11)
N1 K4 N8 . 4_565 139.02(12)
O3 K4 N8 . 4_565 79.90(11)
O3 K4 N8 4_566 . 76.04(10)
N1 K4 N8 . . 126.06(12)
O3 K4 N8 . . 144.58(10)
N8 K4 N8 4_565 . 87.37(11)
O3 K4 N2 4_566 . 155.14(10)
N1 K4 N2 . . 121.73(11)
O3 K4 N2 . . 55.68(10)
N8 K4 N2 4_565 . 75.79(11)
N8 K4 N2 . . 89.23(10)
O3 K4 C2 4_566 . 140.84(11)
N1 K4 C2 . . 132.18(11)
O3 K4 C2 . . 76.01(11)
N8 K4 C2 4_565 . 77.90(11)
N8 K4 C2 . . 69.01(11)
N2 K4 C2 . . 20.33(10)
O3 K4 C8 4_566 . 95.89(11)
N1 K4 C8 . . 135.42(12)
O3 K4 C8 . . 124.40(11)
N8 K4 C8 4_565 . 84.40(11)
N8 K4 C8 . . 20.52(10)
N2 K4 C8 . . 68.79(11)
C2 K4 C8 . . 48.52(11)
O3 K4 K4 4_566 4_565 97.43(8)
N1 K4 K4 . 4_565 93.83(9)
O3 K4 K4 . 4_565 40.92(6)
N8 K4 K4 4_565 4_565 50.08(8)
N8 K4 K4 . 4_565 137.42(7)
N2 K4 K4 . 4_565 79.84(8)
C2 K4 K4 . 4_565 96.52(9)
C8 K4 K4 . 4_565 130.19(8)
O3 K4 K4 4_566 4_566 42.98(8)
N1 K4 K4 . 4_566 88.91(9)
O3 K4 K4 . 4_566 171.06(7)
N8 K4 K4 4_565 4_566 106.56(8)
N8 K4 K4 . 4_566 43.51(7)
N2 K4 K4 . 4_566 131.30(8)
C2 K4 K4 . 4_566 111.06(9)
C8 K4 K4 . 4_566 63.23(8)
K4 K4 K4 4_565 4_566 139.69(5)
O3 K4 K2 4_566 4_566 69.29(7)
N1 K4 K2 . 4_566 151.63(9)
O3 K4 K2 . 4_566 121.49(7)
N8 K4 K2 4_565 4_566 45.90(8)
N8 K4 K2 . 4_566 42.21(7)
N2 K4 K2 . 4_566 86.30(7)
C2 K4 K2 . 4_566 73.04(8)
C8 K4 K2 . 4_566 46.27(8)
K4 K4 K2 4_565 4_566 95.72(3)
K4 K4 K2 4_566 4_566 66.81(2)
O3 K4 K2 4_566 . 118.73(8)
N1 K4 K2 . . 145.70(9)
O3 K4 K2 . . 63.57(7)
N8 K4 K2 4_565 . 36.68(8)
N8 K4 K2 . . 86.68(7)
N2 K4 K2 . . 39.13(7)
C2 K4 K2 . . 43.88(8)
C8 K4 K2 . . 72.26(8)
K4 K4 K2 4_565 . 59.26(2)
K4 K4 K2 4_566 . 125.27(2)
K2 K4 K2 4_566 . 59.56(2)
K3 O2 K3 4_565 . 93.93(11)
K4 O3 K4 4_565 . 96.09(10)
N1 C1 Fe1 . . 177.4(4)
N1 C1 K1 . 4_566 67.5(3)
Fe1 C1 K1 . 4_566 113.5(2)
N1 C1 K1 . . 66.1(3)
Fe1 C1 K1 . . 111.3(2)
K1 C1 K1 4_566 . 89.57(11)
C1 N1 K4 . . 127.1(3)
C1 N1 K1 . 4_566 90.5(3)
K4 N1 K1 . 4_566 120.25(14)
C1 N1 K1 . . 92.6(3)
K4 N1 K1 . . 119.28(14)
K1 N1 K1 4_566 . 99.98(11)
N2 C2 Fe2 . . 178.1(4)
N2 C2 K2 . . 66.8(3)
Fe2 C2 K2 . . 111.6(2)
N2 C2 K4 . . 71.6(3)
Fe2 C2 K4 . . 109.6(2)
K2 C2 K4 . . 90.01(11)
C2 N2 K2 . . 92.0(3)
C2 N2 K4 . . 88.1(3)
K2 N2 K4 . . 98.24(11)
N3 C3 Fe1 . . 179.3(4)
N3 C3 K1 . 1_556 67.4(3)
Fe1 C3 K1 . 1_556 113.0(2)
C3 N3 K1 . 1_556 90.9(3)
N4 C4 Fe1 . . 175.8(4)
N4 C4 K1 . . 67.0(3)
Fe1 C4 K1 . . 110.1(2)
N4 C4 K3 . . 68.8(3)
Fe1 C4 K3 . . 108.7(2)
K1 C4 K3 . . 90.41(11)
C4 N4 K1 . . 91.7(3)
C4 N4 K3 . . 91.0(3)
K1 N4 K3 . . 99.94(12)
N5 C5 Fe2 . . 177.1(4)
N5 C5 K2 . 1_556 65.3(3)
Fe2 C5 K2 . 1_556 112.8(2)
C5 N5 K2 . 1_556 93.0(3)
N6 C6 Fe2 . . 178.0(4)
N6 C6 K2 . 4_566 70.3(3)
Fe2 C6 K2 . 4_566 108.3(2)
N6 C6 K2 . . 68.5(3)
Fe2 C6 K2 . . 110.1(2)
K2 C6 K2 4_566 . 86.23(11)
C6 N6 K2 . . 90.5(3)
C6 N6 K2 . 4_566 88.6(3)
K2 N6 K2 . 4_566 93.79(11)
N7 C7 Fe1 . . 177.8(4)
N7 C7 K1 . 4_566 70.2(3)
Fe1 C7 K1 . 4_566 107.6(2)
N7 C7 K3 . . 67.4(3)
Fe1 C7 K3 . . 113.1(2)
K1 C7 K3 4_566 . 83.63(11)
N7 C7 K1 . 1_556 71.4(3)
Fe1 C7 K1 . 1_556 108.2(2)
K1 C7 K1 4_566 1_556 85.69(10)
K3 C7 K1 . 1_556 138.7(2)
C7 N7 K3 . 4_566 169.4(3)
C7 N7 K3 . . 91.7(3)
K3 N7 K3 4_566 . 88.07(10)
C7 N7 K1 . 4_566 88.8(3)
K3 N7 K1 4_566 4_566 101.78(11)
K3 N7 K1 . 4_566 91.28(11)
C7 N7 K1 . 1_556 87.9(3)
K3 N7 K1 4_566 1_556 91.63(11)
K3 N7 K1 . 1_556 176.64(14)
K1 N7 K1 4_566 1_556 92.06(10)
N8 C8 Fe2 . . 179.8(3)
N8 C8 K2 . 4_566 67.6(3)
Fe2 C8 K2 . 4_566 112.3(2)
N8 C8 K2 . 1_556 71.5(3)
Fe2 C8 K2 . 1_556 108.4(2)
K2 C8 K2 4_566 1_556 87.75(11)
N8 C8 K4 . . 69.6(3)
Fe2 C8 K4 . . 110.5(2)
K2 C8 K4 4_566 . 83.70(10)
K2 C8 K4 1_556 . 140.53(15)
C8 N8 K4 . 4_566 161.0(3)
C8 N8 K2 . 4_566 90.6(3)
K4 N8 K2 4_566 4_566 108.10(12)
C8 N8 K2 . 1_556 87.6(3)
K4 N8 K2 4_566 1_556 93.75(11)
K2 N8 K2 4_566 1_556 95.36(11)
C8 N8 K4 . . 89.9(3)
K4 N8 K4 4_566 . 86.41(10)
K2 N8 K4 4_566 . 91.53(11)
K2 N8 K4 1_556 . 172.69(14)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1A N2A . 1.367(6) ?
C1A C6A . 1.395(6) ?
C1A C1B . 1.459(6) ?
N2A C3A . 1.339(6) ?
N2A Fe2 . 2.003(4) y
C3A C4A . 1.381(6) ?
C4A C5A . 1.381(7) ?
C5A C6A . 1.381(6) ?
C1B N2B . 1.354(5) ?
C1B C6B . 1.402(6) ?
N2B C3B . 1.342(6) ?
N2B Fe2 . 1.993(4) y
C3B C4B . 1.389(6) ?
C4B C5B . 1.379(6) ?
C5B C6B . 1.381(6) ?
C1C N2C . 1.364(6) ?
C1C C6C . 1.391(6) ?
C1C C1D . 1.470(7) ?
N2C C3C . 1.345(6) ?
N2C Fe1 . 1.987(4) y
C3C C4C . 1.382(6) ?
C4C C5C . 1.389(7) ?
C5C C6C . 1.377(6) ?
C1D N2D . 1.358(5) ?
C1D C6D . 1.395(6) ?
N2D C3D . 1.343(6) ?
N2D Fe1 . 1.994(4) y
C3D C4D . 1.386(6) ?
C4D C5D . 1.402(6) ?
C5D C6D . 1.371(6) ?
Fe1 C1 . 1.891(5) y
Fe1 C7 . 1.907(5) y
Fe1 C3 . 1.931(5) y
Fe1 C4 . 1.936(5) y
Fe2 C8 . 1.896(5) y
Fe2 C6 . 1.898(5) y
Fe2 C5 . 1.930(5) y
Fe2 C2 . 1.931(5) y
K1 N1 4_565 2.873(4) y
K1 N3 1_554 2.904(4) y
K1 N1 . 2.928(4) y
K1 N4 . 2.941(4) y
K1 N7 4_565 3.056(4) y
K1 C1 4_565 3.108(4) ?
K1 N7 1_554 3.117(4) y
K1 C3 1_554 3.144(4) ?
K1 C4 . 3.194(4) ?
K1 C1 . 3.198(5) ?
K1 C7 4_565 3.247(4) ?
K1 C7 1_554 3.287(5) ?
K2 N5 1_554 2.846(4) y
K2 N8 4_565 2.899(4) y
K2 N2 . 2.941(4) y
K2 N6 . 3.033(4) y
K2 N6 4_565 3.048(4) y
K2 N8 1_554 3.104(4) y
K2 C5 1_554 3.129(5) ?
K2 C8 4_565 3.135(4) ?
K2 C2 . 3.197(5) ?
K2 C6 4_565 3.237(4) ?
K2 C6 . 3.259(5) ?
K2 C8 1_554 3.270(5) ?
K3 O2 4_566 2.825(4) y
K3 O2 . 2.841(4) y
K3 N7 4_565 2.938(4) y
K3 N7 . 3.020(4) y
K3 N4 . 3.132(4) y
K3 O4 . 3.141(4) y
K3 O1 . 3.234(4) y
K3 C7 . 3.269(5) ?
K3 C4 . 3.359(4) ?
K3 K3 4_565 4.1418(10) ?
K3 K3 4_566 4.1418(10) ?
K3 K1 4_566 4.3438(15) ?
K4 O3 4_566 2.672(3) y
K4 N1 . 2.765(4) y
K4 O3 . 2.781(4) y
K4 N8 4_565 2.798(4) y
K4 N8 . 3.117(4) y
K4 N2 . 3.156(4) y
K4 C2 . 3.324(4) ?
K4 C8 . 3.325(4) ?
K4 K4 4_565 4.0559(8) ?
K4 K4 4_566 4.0559(8) ?
K4 K2 4_566 4.3125(14) ?
O2 K3 4_565 2.825(4) ?
O3 K4 4_565 2.672(3) ?
C1 N1 . 1.162(6) ?
C1 K1 4_566 3.108(4) ?
N1 K1 4_566 2.873(4) ?
C2 N2 . 1.156(6) ?
C3 N3 . 1.164(6) ?
C3 K1 1_556 3.144(4) ?
N3 K1 1_556 2.904(4) ?
C4 N4 . 1.162(6) ?
C5 N5 . 1.161(6) ?
C5 K2 1_556 3.129(5) ?
N5 K2 1_556 2.846(4) ?
C6 N6 . 1.167(6) ?
C6 K2 4_566 3.237(4) ?
N6 K2 4_566 3.048(4) ?
C7 N7 . 1.162(6) ?
C7 K1 4_566 3.247(4) ?
C7 K1 1_556 3.287(5) ?
N7 K3 4_566 2.938(4) ?
N7 K1 4_566 3.056(4) ?
N7 K1 1_556 3.117(4) ?
C8 N8 . 1.166(6) ?
C8 K2 4_566 3.135(4) ?
C8 K2 1_556 3.270(5) ?
N8 K4 4_566 2.798(4) ?
N8 K2 4_566 2.899(4) ?
N8 K2 1_556 3.104(4) ?