#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:58:17 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180458 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/27/7212717.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_7212717
loop_
_publ_author_name
'Mitsumoto, Kiyotaka'
'Ui, Mayumi'
'Nihei, Masayuki'
'Nishikawa, Hiroyuki'
'Oshio, Hiroki'
_publ_section_title
;
 Single chain magnet of a cyanide bridged FeII/FeIII complex
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              2697
_journal_paper_doi               10.1039/c004351f
_journal_volume                  12
_journal_year                    2010
_chemical_formula_sum            'C48 H74 B2 Fe3 N22 O5'
_chemical_formula_weight         1228.46
_chemical_name_systematic
;
?
;
_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                105.457(6)
_cell_angle_beta                 105.167(6)
_cell_angle_gamma                91.229(7)
_cell_formula_units_Z            2
_cell_length_a                   11.590(3)
_cell_length_b                   13.984(4)
_cell_length_c                   20.498(6)
_cell_measurement_reflns_used    1347
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      20.266
_cell_measurement_theta_min      2.311
_cell_volume                     3075.6(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0640
_diffrn_reflns_av_sigmaI/netI    0.1742
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16148
_diffrn_reflns_theta_full        25.12
_diffrn_reflns_theta_max         25.12
_diffrn_reflns_theta_min         1.07
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  720
_diffrn_standards_number         56
_exptl_absorpt_coefficient_mu    0.759
_exptl_absorpt_correction_T_max  0.9279
_exptl_absorpt_correction_T_min  0.8043
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         2.058
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.909
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     641
_refine_ls_number_reflns         10808
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.909
_refine_ls_R_factor_all          0.1540
_refine_ls_R_factor_gt           0.0908
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1237P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2177
_refine_ls_wR_factor_ref         0.2433
_reflns_number_gt                5386
_reflns_number_total             10808
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c004351f.txt
_cod_data_source_block           '[FeIIFeIII2(CN)6(tp*)2(DMF)2]'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        3075.7(16)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7212717
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
B2 B 0.3317(8) 0.3714(7) 0.3366(5) 0.037(2) Uani 1 1 d .
H2 H 0.3597 0.3875 0.3891 0.044 Uiso 1 1 calc R
B1 B 0.2890(10) 0.8767(8) 0.3424(5) 0.049(3) Uani 1 1 d .
H1 H 0.3507 0.8921 0.3891 0.058 Uiso 1 1 calc R
C1 C 0.1503(6) 0.3930(5) 0.1156(4) 0.0261(16) Uani 1 1 d .
C2 C 0.1448(6) 0.2070(5) 0.1096(4) 0.0233(16) Uani 1 1 d .
C3 C 0.3484(7) 0.3032(5) 0.1145(4) 0.0352(19) Uani 1 1 d .
C4 C 0.3722(7) 0.5523(6) 0.1640(4) 0.045(2) Uani 1 1 d .
H4A H 0.3922 0.4966 0.1295 0.067 Uiso 1 1 calc R
H4B H 0.4230 0.6128 0.1703 0.067 Uiso 1 1 calc R
H4C H 0.2876 0.5631 0.1471 0.067 Uiso 1 1 calc R
C5 C 0.3935(7) 0.5285(6) 0.2335(4) 0.039(2) Uani 1 1 d .
C6 C 0.4620(8) 0.5867(6) 0.2996(4) 0.047(2) Uani 1 1 d .
H6 H 0.5058 0.6496 0.3100 0.056 Uiso 1 1 calc R
C7 C 0.4533(8) 0.5347(6) 0.3467(4) 0.044(2) Uani 1 1 d .
C8 C 0.5132(9) 0.5597(7) 0.4224(5) 0.064(3) Uani 1 1 d .
H8A H 0.4532 0.5570 0.4480 0.096 Uiso 1 1 calc R
H8B H 0.5547 0.6271 0.4383 0.096 Uiso 1 1 calc R
H8C H 0.5716 0.5119 0.4315 0.096 Uiso 1 1 calc R
C9 C -0.0719(7) 0.3110(6) 0.1606(4) 0.044(2) Uani 1 1 d .
H9A H -0.0659 0.3622 0.1367 0.066 Uiso 1 1 calc R
H9B H -0.1522 0.3067 0.1676 0.066 Uiso 1 1 calc R
H9C H -0.0583 0.2464 0.1317 0.066 Uiso 1 1 calc R
C10 C 0.0207(7) 0.3378(5) 0.2306(4) 0.0299(18) Uani 1 1 d .
C11 C -0.0012(9) 0.3603(6) 0.2959(5) 0.050(2) Uani 1 1 d .
H11 H -0.0773 0.3633 0.3054 0.060 Uiso 1 1 calc R
C12 C 0.1080(8) 0.3773(6) 0.3435(4) 0.043(2) Uani 1 1 d .
C13 C 0.1391(10) 0.4069(7) 0.4246(5) 0.064(3) Uani 1 1 d .
H13A H 0.1937 0.3614 0.4425 0.097 Uiso 1 1 calc R
H13B H 0.0653 0.4028 0.4390 0.097 Uiso 1 1 calc R
H13C H 0.1779 0.4752 0.4439 0.097 Uiso 1 1 calc R
C14 C 0.3581(7) 0.0793(5) 0.1408(4) 0.038(2) Uani 1 1 d .
H14A H 0.2732 0.0541 0.1195 0.058 Uiso 1 1 calc R
H14B H 0.4068 0.0231 0.1421 0.058 Uiso 1 1 calc R
H14C H 0.3833 0.1180 0.1126 0.058 Uiso 1 1 calc R
C15 C 0.3745(7) 0.1436(6) 0.2131(4) 0.038(2) Uani 1 1 d .
C16 C 0.4303(7) 0.1224(6) 0.2761(4) 0.044(2) Uani 1 1 d .
H16 H 0.4659 0.0630 0.2804 0.053 Uiso 1 1 calc R
C17 C 0.4248(7) 0.2028(6) 0.3307(4) 0.044(2) Uani 1 1 d .
C18 C 0.4748(10) 0.2208(8) 0.4089(5) 0.071(3) Uani 1 1 d .
H18A H 0.5325 0.2804 0.4281 0.107 Uiso 1 1 calc R
H18B H 0.5151 0.1631 0.4184 0.107 Uiso 1 1 calc R
H18C H 0.4091 0.2308 0.4313 0.107 Uiso 1 1 calc R
C19 C 0.0808(7) 0.8969(5) 0.1290(4) 0.0322(18) Uani 1 1 d .
C20 C -0.0659(9) 0.8268(6) 0.1885(4) 0.039(2) Uani 1 1 d .
C21 C 0.0727(7) 0.7115(6) 0.1227(4) 0.0318(18) Uani 1 1 d .
C22 C -0.0076(10) 1.0725(7) 0.2309(5) 0.075(3) Uani 1 1 d .
H22A H 0.0273 1.0779 0.1932 0.113 Uiso 1 1 calc R
H22B H -0.0344 1.1368 0.2514 0.113 Uiso 1 1 calc R
H22C H -0.0764 1.0215 0.2115 0.113 Uiso 1 1 calc R
C23 C 0.0828(9) 1.0446(6) 0.2855(5) 0.051(2) Uani 1 1 d .
C24 C 0.1324(11) 1.1011(7) 0.3562(5) 0.070(3) Uani 1 1 d .
H24 H 0.1139 1.1657 0.3777 0.084 Uiso 1 1 calc R
C25 C 0.2109(10) 1.0463(7) 0.3874(4) 0.058(3) Uani 1 1 d .
C26 C 0.2835(11) 1.0712(8) 0.4629(5) 0.086(4) Uani 1 1 d .
H26A H 0.2435 1.0378 0.4886 0.129 Uiso 1 1 calc R
H26B H 0.2909 1.1435 0.4840 0.129 Uiso 1 1 calc R
H26C H 0.3636 1.0487 0.4654 0.129 Uiso 1 1 calc R
C27 C 0.0666(8) 0.6624(6) 0.2700(4) 0.046(2) Uani 1 1 d .
C28 C 0.1199(9) 0.6424(7) 0.3328(5) 0.053(2) Uani 1 1 d .
H28 H 0.0990 0.5871 0.3475 0.063 Uiso 1 1 calc R
C29 C 0.2073(9) 0.7169(7) 0.3691(5) 0.057(3) Uani 1 1 d .
C30 C 0.2917(10) 0.7363(9) 0.4421(5) 0.081(4) Uani 1 1 d .
H30A H 0.2744 0.6842 0.4631 0.121 Uiso 1 1 calc R
H30B H 0.2807 0.8015 0.4714 0.121 Uiso 1 1 calc R
H30C H 0.3748 0.7359 0.4393 0.121 Uiso 1 1 calc R
C31 C 0.3125(8) 0.7871(6) 0.0947(5) 0.048(2) Uani 1 1 d .
H31A H 0.2563 0.7268 0.0786 0.073 Uiso 1 1 calc R
H31B H 0.3819 0.7731 0.0760 0.073 Uiso 1 1 calc R
H31C H 0.2723 0.8405 0.0780 0.073 Uiso 1 1 calc R
C32 C 0.3534(8) 0.8185(5) 0.1725(5) 0.041(2) Uani 1 1 d .
C33 C 0.4726(8) 0.8356(7) 0.2153(6) 0.056(3) Uani 1 1 d .
H33 H 0.5434 0.8308 0.2000 0.067 Uiso 1 1 calc R
C34 C 0.4664(8) 0.8604(6) 0.2827(5) 0.049(2) Uani 1 1 d .
C35 C 0.5659(9) 0.8872(9) 0.3511(6) 0.084(4) Uani 1 1 d .
H35A H 0.5649 0.9571 0.3767 0.126 Uiso 1 1 calc R
H35B H 0.6435 0.8777 0.3409 0.126 Uiso 1 1 calc R
H35C H 0.5536 0.8443 0.3799 0.126 Uiso 1 1 calc R
C36 C 0.3376(11) 0.8997(8) -0.0928(7) 0.097(4) Uani 1 1 d .
H36A H 0.4189 0.8901 -0.0676 0.146 Uiso 1 1 calc R
H36B H 0.3292 0.8811 -0.1435 0.146 Uiso 1 1 calc R
H36C H 0.2788 0.8578 -0.0832 0.146 Uiso 1 1 calc R
C37 C 0.3931(9) 1.0791(8) -0.0803(6) 0.079(3) Uani 1 1 d .
H37A H 0.3787 1.0704 -0.1309 0.118 Uiso 1 1 calc R
H37B H 0.4777 1.0721 -0.0594 0.118 Uiso 1 1 calc R
H37C H 0.3738 1.1456 -0.0578 0.118 Uiso 1 1 calc R
C38 C 0.2242(8) 1.0269(7) -0.0429(4) 0.046(2) Uani 1 1 d .
H38 H 0.2104 1.0952 -0.0296 0.055 Uiso 1 1 calc R
C39 C -0.3955(8) 0.6283(7) 0.0749(5) 0.065(3) Uani 1 1 d .
H39A H -0.3698 0.6701 0.1238 0.097 Uiso 1 1 calc R
H39B H -0.4792 0.6008 0.0636 0.097 Uiso 1 1 calc R
H39C H -0.3889 0.6687 0.0433 0.097 Uiso 1 1 calc R
C40 C -0.3364(9) 0.4676(8) 0.0961(6) 0.075(3) Uani 1 1 d .
H40A H -0.3748 0.4075 0.0583 0.112 Uiso 1 1 calc R
H40B H -0.3874 0.4871 0.1278 0.112 Uiso 1 1 calc R
H40C H -0.2580 0.4539 0.1226 0.112 Uiso 1 1 calc R
C41 C -0.2304(7) 0.5507(6) 0.0373(4) 0.037(2) Uani 1 1 d .
H41 H -0.2185 0.6069 0.0212 0.044 Uiso 1 1 calc R
C74 C -0.0378(8) 0.6005(7) 0.2120(5) 0.052(2) Uani 1 1 d .
H74A H -0.0916 0.6446 0.1917 0.078 Uiso 1 1 calc R
H74B H -0.0819 0.5596 0.2314 0.078 Uiso 1 1 calc R
H74C H -0.0077 0.5570 0.1753 0.078 Uiso 1 1 calc R
Fe3 Fe 0.10372(10) 0.82827(8) 0.19956(5) 0.0310(3) Uani 1 1 d .
Fe2 Fe 0.0000 0.5000 0.0000 0.0259(4) Uani 1 2 d S
Fe1 Fe 0.24415(9) 0.32101(7) 0.17441(5) 0.0256(3) Uani 1 1 d .
Fe4 Fe 0.0000 1.0000 0.0000 0.0245(4) Uani 1 2 d S
N1 N 0.0924(5) 0.4314(4) 0.0767(3) 0.0309(15) Uani 1 1 d .
N2 N 0.0905(6) 0.1386(5) 0.0692(3) 0.0337(15) Uani 1 1 d .
N3 N 0.4126(7) 0.2911(6) 0.0780(4) 0.052(2) Uani 1 1 d .
N4 N 0.3447(5) 0.4448(4) 0.2396(3) 0.0335(15) Uani 1 1 d .
N5 N 0.3840(6) 0.4511(4) 0.3105(3) 0.0351(16) Uani 1 1 d .
N6 N 0.1380(6) 0.3406(4) 0.2384(3) 0.0318(15) Uani 1 1 d .
N7 N 0.1926(6) 0.3664(4) 0.3103(3) 0.0321(15) Uani 1 1 d .
N8 N 0.3356(5) 0.2348(5) 0.2298(3) 0.0323(15) Uani 1 1 d .
N9 N 0.3674(6) 0.2704(4) 0.3021(3) 0.0352(16) Uani 1 1 d .
N10 N 0.0622(6) 0.9327(4) 0.0830(3) 0.0351(16) Uani 1 1 d .
N11 N -0.1671(8) 0.8257(6) 0.1836(5) 0.069(2) Uani 1 1 d .
N12 N 0.0517(5) 0.6411(5) 0.0764(3) 0.0335(15) Uani 1 1 d .
N13 N 0.1308(7) 0.9561(5) 0.2768(3) 0.0433(18) Uani 1 1 d .
N14 N 0.2124(7) 0.9605(5) 0.3392(3) 0.0483(19) Uani 1 1 d .
N15 N 0.1204(6) 0.7478(5) 0.2687(3) 0.0374(16) Uani 1 1 d .
N16 N 0.2101(7) 0.7793(5) 0.3293(3) 0.0477(19) Uani 1 1 d .
N17 N 0.2789(6) 0.8320(5) 0.2137(3) 0.0403(17) Uani 1 1 d .
N18 N 0.3512(7) 0.8575(5) 0.2816(4) 0.0459(18) Uani 1 1 d .
N19 N 0.3167(6) 1.0032(5) -0.0693(4) 0.0419(17) Uani 1 1 d .
N20 N -0.3200(6) 0.5479(5) 0.0658(3) 0.0383(16) Uani 1 1 d .
O1 O 0.1559(5) 0.9660(4) -0.0348(3) 0.0405(14) Uani 1 1 d .
O2 O -0.1615(5) 0.4855(4) 0.0302(3) 0.0397(14) 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'
B B 0.0013 0.0007 '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
N9 B2 N5 108.9(6) . .
N9 B2 N7 107.0(7) . .
N5 B2 N7 107.5(6) . .
N9 B2 H2 111.1 . .
N5 B2 H2 111.1 . .
N7 B2 H2 111.1 . .
N14 B1 N16 109.9(8) . .
N14 B1 N18 109.8(7) . .
N16 B1 N18 105.9(7) . .
N14 B1 H1 110.4 . .
N16 B1 H1 110.4 . .
N18 B1 H1 110.4 . .
N1 C1 Fe1 175.9(6) . .
N2 C2 Fe1 176.2(7) . .
N3 C3 Fe1 179.1(7) . .
C5 C4 H4A 109.5 . .
C5 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C5 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
N4 C5 C6 109.7(7) . .
N4 C5 C4 122.7(7) . .
C6 C5 C4 127.6(7) . .
C7 C6 C5 106.3(7) . .
C7 C6 H6 126.9 . .
C5 C6 H6 126.9 . .
N5 C7 C6 107.3(7) . .
N5 C7 C8 123.9(8) . .
C6 C7 C8 128.7(8) . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C10 C9 H9A 109.5 . .
C10 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C10 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
N6 C10 C11 109.8(7) . .
N6 C10 C9 123.9(7) . .
C11 C10 C9 126.3(7) . .
C12 C11 C10 105.7(8) . .
C12 C11 H11 127.1 . .
C10 C11 H11 127.1 . .
N7 C12 C11 109.5(7) . .
N7 C12 C13 121.7(8) . .
C11 C12 C13 128.8(8) . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C15 C14 H14A 109.5 . .
C15 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C15 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
N8 C15 C16 107.5(7) . .
N8 C15 C14 125.0(7) . .
C16 C15 C14 127.4(7) . .
C17 C16 C15 107.8(7) . .
C17 C16 H16 126.1 . .
C15 C16 H16 126.1 . .
N9 C17 C16 107.2(7) . .
N9 C17 C18 122.8(8) . .
C16 C17 C18 130.0(8) . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
N10 C19 Fe3 175.2(7) . .
N11 C20 Fe3 178.3(8) . .
N12 C21 Fe3 178.7(7) . .
C23 C22 H22A 109.5 . .
C23 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C23 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
N13 C23 C24 107.6(8) . .
N13 C23 C22 124.9(8) . .
C24 C23 C22 127.4(8) . .
C25 C24 C23 107.2(8) . .
C25 C24 H24 126.4 . .
C23 C24 H24 126.4 . .
N14 C25 C24 108.1(8) . .
N14 C25 C26 123.7(10) . .
C24 C25 C26 128.1(9) . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
N15 C27 C28 109.3(8) . .
N15 C27 C74 124.7(7) . .
C28 C27 C74 126.0(8) . .
C29 C28 C27 106.3(8) . .
C29 C28 H28 126.8 . .
C27 C28 H28 126.8 . .
C28 C29 N16 108.5(8) . .
C28 C29 C30 130.0(9) . .
N16 C29 C30 121.5(9) . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C32 C31 H31A 109.5 . .
C32 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C32 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
N17 C32 C33 108.9(8) . .
N17 C32 C31 123.9(8) . .
C33 C32 C31 127.2(9) . .
C34 C33 C32 106.4(9) . .
C34 C33 H33 126.8 . .
C32 C33 H33 126.8 . .
N18 C34 C33 108.1(8) . .
N18 C34 C35 121.8(9) . .
C33 C34 C35 130.1(10) . .
C34 C35 H35A 109.5 . .
C34 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C34 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
N19 C36 H36A 109.5 . .
N19 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
N19 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
N19 C37 H37A 109.5 . .
N19 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
N19 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
O1 C38 N19 123.9(8) . .
O1 C38 H38 118.1 . .
N19 C38 H38 118.1 . .
N20 C39 H39A 109.5 . .
N20 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
N20 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
N20 C40 H40A 109.5 . .
N20 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
N20 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
O2 C41 N20 124.4(8) . .
O2 C41 H41 117.8 . .
N20 C41 H41 117.8 . .
C27 C74 H74A 109.5 . .
C27 C74 H74B 109.5 . .
H74A C74 H74B 109.5 . .
C27 C74 H74C 109.5 . .
H74A C74 H74C 109.5 . .
H74B C74 H74C 109.5 . .
C21 Fe3 C19 84.7(3) . .
C21 Fe3 C20 88.6(3) . .
C19 Fe3 C20 87.5(3) . .
C21 Fe3 N17 92.9(3) . .
C19 Fe3 N17 93.3(3) . .
C20 Fe3 N17 178.4(3) . .
C21 Fe3 N13 176.5(3) . .
C19 Fe3 N13 92.1(3) . .
C20 Fe3 N13 89.8(3) . .
N17 Fe3 N13 88.7(3) . .
C21 Fe3 N15 91.6(3) . .
C19 Fe3 N15 176.0(3) . .
C20 Fe3 N15 90.7(3) . .
N17 Fe3 N15 88.6(3) . .
N13 Fe3 N15 91.4(3) . .
N1 Fe2 N1 180.0(3) 2_565 .
N1 Fe2 N12 90.9(2) 2_565 .
N1 Fe2 N12 89.1(2) . .
N1 Fe2 N12 89.1(2) 2_565 2_565
N1 Fe2 N12 90.9(2) . 2_565
N12 Fe2 N12 180.0(5) . 2_565
N1 Fe2 O2 90.4(2) 2_565 2_565
N1 Fe2 O2 89.6(2) . 2_565
N12 Fe2 O2 89.5(2) . 2_565
N12 Fe2 O2 90.5(2) 2_565 2_565
N1 Fe2 O2 89.6(2) 2_565 .
N1 Fe2 O2 90.4(2) . .
N12 Fe2 O2 90.5(2) . .
N12 Fe2 O2 89.5(2) 2_565 .
O2 Fe2 O2 180.0(3) 2_565 .
C2 Fe1 C1 84.7(3) . .
C2 Fe1 C3 88.2(3) . .
C1 Fe1 C3 87.4(3) . .
C2 Fe1 N6 92.6(3) . .
C1 Fe1 N6 93.2(3) . .
C3 Fe1 N6 178.9(3) . .
C2 Fe1 N4 177.3(3) . .
C1 Fe1 N4 92.6(3) . .
C3 Fe1 N4 91.5(3) . .
N6 Fe1 N4 87.7(3) . .
C2 Fe1 N8 90.5(3) . .
C1 Fe1 N8 175.1(3) . .
C3 Fe1 N8 91.7(3) . .
N6 Fe1 N8 87.7(2) . .
N4 Fe1 N8 92.2(2) . .
O1 Fe4 O1 180.0(3) 2_575 .
O1 Fe4 N2 89.6(2) 2_575 1_565
O1 Fe4 N2 90.4(2) . 1_565
O1 Fe4 N2 90.4(2) 2_575 2_565
O1 Fe4 N2 89.6(2) . 2_565
N2 Fe4 N2 180.000(1) 1_565 2_565
O1 Fe4 N10 90.7(2) 2_575 2_575
O1 Fe4 N10 89.3(2) . 2_575
N2 Fe4 N10 91.0(2) 1_565 2_575
N2 Fe4 N10 89.0(2) 2_565 2_575
O1 Fe4 N10 89.3(2) 2_575 .
O1 Fe4 N10 90.7(2) . .
N2 Fe4 N10 89.0(2) 1_565 .
N2 Fe4 N10 91.0(2) 2_565 .
N10 Fe4 N10 180.0(2) 2_575 .
C1 N1 Fe2 174.2(6) . .
C2 N2 Fe4 173.5(6) . 1_545
C5 N4 N5 105.2(6) . .
C5 N4 Fe1 136.6(5) . .
N5 N4 Fe1 118.1(4) . .
C7 N5 N4 111.5(6) . .
C7 N5 B2 129.8(7) . .
N4 N5 B2 118.2(6) . .
C10 N6 N7 106.4(6) . .
C10 N6 Fe1 135.9(5) . .
N7 N6 Fe1 117.7(5) . .
C12 N7 N6 108.6(6) . .
C12 N7 B2 132.5(7) . .
N6 N7 B2 118.8(6) . .
C15 N8 N9 107.6(6) . .
C15 N8 Fe1 134.8(5) . .
N9 N8 Fe1 117.6(5) . .
C17 N9 N8 109.8(6) . .
C17 N9 B2 130.5(7) . .
N8 N9 B2 119.6(6) . .
C19 N10 Fe4 171.0(7) . .
C21 N12 Fe2 170.9(6) . .
C23 N13 N14 106.6(7) . .
C23 N13 Fe3 135.7(6) . .
N14 N13 Fe3 117.6(5) . .
C25 N14 N13 110.3(7) . .
C25 N14 B1 131.4(8) . .
N13 N14 B1 118.2(6) . .
C27 N15 N16 106.7(6) . .
C27 N15 Fe3 135.9(6) . .
N16 N15 Fe3 117.3(5) . .
C29 N16 N15 109.0(7) . .
C29 N16 B1 132.4(8) . .
N15 N16 B1 118.5(6) . .
C32 N17 N18 105.9(7) . .
C32 N17 Fe3 136.3(6) . .
N18 N17 Fe3 117.7(5) . .
C34 N18 N17 110.7(7) . .
C34 N18 B1 131.5(8) . .
N17 N18 B1 117.8(7) . .
C38 N19 C36 119.7(8) . .
C38 N19 C37 121.5(7) . .
C36 N19 C37 118.7(7) . .
C41 N20 C39 121.9(7) . .
C41 N20 C40 119.9(7) . .
C39 N20 C40 117.9(7) . .
C38 O1 Fe4 124.8(5) . .
C41 O2 Fe2 124.5(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
B2 N9 1.521(10) .
B2 N5 1.534(11) .
B2 N7 1.554(11) .
B2 H2 1.0000 .
B1 N14 1.491(13) .
B1 N16 1.544(12) .
B1 N18 1.563(12) .
B1 H1 1.0000 .
C1 N1 1.158(8) .
C1 Fe1 1.912(8) .
C2 N2 1.131(9) .
C2 Fe1 1.903(8) .
C3 N3 1.172(10) .
C3 Fe1 1.912(9) .
C4 C5 1.507(11) .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 N4 1.339(9) .
C5 C6 1.397(11) .
C6 C7 1.376(11) .
C6 H6 0.9500 .
C7 N5 1.323(10) .
C7 C8 1.466(11) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 C10 1.497(10) .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 N6 1.326(9) .
C10 C11 1.384(11) .
C11 C12 1.352(12) .
C11 H11 0.9500 .
C12 N7 1.323(10) .
C12 C13 1.542(11) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 C15 1.475(11) .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 N8 1.350(9) .
C15 C16 1.395(11) .
C16 C17 1.375(11) .
C16 H16 0.9500 .
C17 N9 1.341(9) .
C17 C18 1.505(11) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 N10 1.156(9) .
C19 Fe3 1.906(8) .
C20 N11 1.151(10) .
C20 Fe3 1.918(10) .
C21 N12 1.140(9) .
C21 Fe3 1.893(8) .
C22 C23 1.463(12) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 N13 1.356(10) .
C23 C24 1.409(12) .
C24 C25 1.345(13) .
C24 H24 0.9500 .
C25 N14 1.340(10) .
C25 C26 1.497(13) .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 N15 1.345(10) .
C27 C28 1.378(11) .
C27 C74 1.511(12) .
C28 C29 1.346(12) .
C28 H28 0.9500 .
C29 N16 1.351(10) .
C29 C30 1.509(12) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 C32 1.477(11) .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 N17 1.342(10) .
C32 C33 1.406(12) .
C33 C34 1.352(13) .
C33 H33 0.9500 .
C34 N18 1.330(11) .
C34 C35 1.513(12) .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 N19 1.445(12) .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 N19 1.467(11) .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 O1 1.223(9) .
C38 N19 1.333(10) .
C38 H38 0.9500 .
C39 N20 1.442(10) .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 N20 1.451(11) .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 O2 1.229(8) .
C41 N20 1.324(9) .
C41 H41 0.9500 .
C74 H74A 0.9800 .
C74 H74B 0.9800 .
C74 H74C 0.9800 .
Fe3 N17 1.972(7) .
Fe3 N13 2.002(6) .
Fe3 N15 2.008(6) .
Fe2 N1 2.122(6) 2_565
Fe2 N1 2.122(6) .
Fe2 N12 2.126(6) .
Fe2 N12 2.126(6) 2_565
Fe2 O2 2.141(5) 2_565
Fe2 O2 2.141(5) .
Fe1 N6 1.994(6) .
Fe1 N4 2.002(6) .
Fe1 N8 2.004(6) .
Fe4 O1 2.129(5) 2_575
Fe4 O1 2.129(5) .
Fe4 N2 2.129(7) 1_565
Fe4 N2 2.129(7) 2_565
Fe4 N10 2.131(6) 2_575
Fe4 N10 2.131(6) .
N2 Fe4 2.129(7) 1_545
N4 N5 1.381(8) .
N6 N7 1.385(8) .
N8 N9 1.376(8) .
N13 N14 1.361(9) .
N15 N16 1.352(8) .
N17 N18 1.370(9) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.025 0.500 699 196 ' corrresponds to 4 DMF and 2 water molecules'
