#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:52:06 +0100 (vie 25 de mar de 2016) $
#$Revision: 179940 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/35/7023565.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_7023565
loop_
_publ_author_name
'Shiga, Takuya'
'Noguchi, Mao'
'Sato, Hiroki'
'Matsumoto, Takuto'
'Newton, Graham N.'
'Oshio, Hiroki'
_publ_section_title
;
 Triple-stranded ferric helices: a π-π interaction-driven structural
 hierarchy of Fe5, Fe7, and Fe17 clusters.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16185
_journal_page_last               16193
_journal_paper_doi               10.1039/c3dt51480c
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety
'C189 H117 Fe17 N63 O14, 6(F6 P), 8(C2 H3 N), 2(H2 O)'
_chemical_formula_sum            'C205 H145 F36 Fe17 N71 O16 P6'
_chemical_formula_weight         5678.19
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           155
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 2"'
_symmetry_space_group_name_H-M   'R 3 2 :H'
_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            3
_cell_length_a                   28.0110(17)
_cell_length_b                   28.0110(17)
_cell_length_c                   25.438(3)
_cell_measurement_temperature    100(2)
_cell_volume                     17285(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.2171
_diffrn_reflns_av_unetI/netI     0.1532
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            23428
_diffrn_reflns_theta_full        23.28
_diffrn_reflns_theta_max         23.28
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    1.180
_exptl_absorpt_correction_T_max  0.9115
_exptl_absorpt_correction_T_min  0.8911
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'Dark brown'
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rod
_exptl_crystal_F_000             8568
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_platon_squeeze_details
;
;
_refine_diff_density_max         0.975
_refine_diff_density_min         -0.786
_refine_diff_density_rms         0.118
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.51(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         5535
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.1054
_refine_ls_R_factor_gt           0.0877
_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)+(0.1200P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2034
_refine_ls_wR_factor_ref         0.2141
_reflns_number_gt                4050
_reflns_number_total             5535
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c3dt51480c.txt
_cod_data_source_block           '[Fe17]'
_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 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' 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_sg_symbol_H-M      'R 3 2'
_cod_database_code               7023565
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, -y, -z'
'-x, -x+y, -z'
'y, x, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'y+2/3, x+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'y+1/3, x+2/3, -z+2/3'
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
Fe1 Fe 0.08917(7) 0.08917(7) 0.0000 0.0300(5) Uani 1 2 d S
Fe2 Fe 0.0000 0.0000 0.09971(10) 0.0301(6) Uani 1 3 d S
Fe3 Fe 0.11864(6) 0.03586(6) 0.10576(6) 0.0321(4) Uani 1 1 d .
Fe4 Fe 0.03365(7) -0.04381(7) 0.21300(6) 0.0368(4) Uani 1 1 d .
N1 N -0.0238(3) 0.1571(4) 0.1531(3) 0.030(2) Uani 1 1 d .
C1 C -0.0597(5) 0.1595(5) 0.1868(4) 0.038(3) Uani 1 1 d .
H1 H -0.0911 0.1263 0.1982 0.045 Uiso 1 1 calc R
C2 C -0.0516(5) 0.2084(5) 0.2045(5) 0.044(3) Uani 1 1 d .
H2 H -0.0769 0.2094 0.2287 0.053 Uiso 1 1 calc R
C3 C -0.0076(6) 0.2560(6) 0.1881(5) 0.053(3) Uani 1 1 d .
H3 H -0.0023 0.2903 0.2007 0.063 Uiso 1 1 calc R
C4 C 0.0292(5) 0.2551(5) 0.1534(5) 0.047(3) Uani 1 1 d .
H4 H 0.0607 0.2882 0.1421 0.056 Uiso 1 1 calc R
C5 C 0.0186(5) 0.2035(5) 0.1353(4) 0.037(3) Uani 1 1 d .
N2 N 0.0344(3) 0.1478(3) 0.0734(3) 0.032(2) Uani 1 1 d .
C6 C 0.0553(4) 0.1968(5) 0.1000(4) 0.031(3) Uani 1 1 d .
C7 C 0.1102(5) 0.2308(4) 0.0869(4) 0.034(3) Uani 1 1 d .
H7 H 0.1344 0.2674 0.0986 0.040 Uiso 1 1 calc R
C8 C 0.1217(5) 0.1996(4) 0.0534(4) 0.033(3) Uani 1 1 d .
N3 N 0.0760(3) 0.1487(3) 0.0439(3) 0.0255(18) Uani 1 1 d .
N4 N 0.1667(4) 0.1667(4) 0.0000 0.028(3) Uani 1 2 d S
C9 C 0.1715(5) 0.2094(4) 0.0273(4) 0.031(3) Uani 1 1 d .
C10 C 0.2205(4) 0.2591(4) 0.0306(5) 0.039(3) Uani 1 1 d .
H10 H 0.2242 0.2883 0.0524 0.046 Uiso 1 1 calc R
C11 C 0.2638(6) 0.2638(6) 0.0000 0.044(4) Uani 1 2 d S
H11 H 0.2977 0.2977 0.0000 0.053 Uiso 1 2 calc SR
N5 N 0.2065(4) 0.0980(4) 0.0720(3) 0.036(2) Uani 1 1 d .
C12 C 0.2380(5) 0.0853(5) 0.0423(5) 0.042(3) Uani 1 1 d .
H12 H 0.2208 0.0497 0.0267 0.050 Uiso 1 1 calc R
C13 C 0.2930(5) 0.1193(5) 0.0324(6) 0.053(4) Uani 1 1 d .
H13 H 0.3129 0.1090 0.0092 0.064 Uiso 1 1 calc R
C14 C 0.3187(5) 0.1708(6) 0.0585(5) 0.055(4) Uani 1 1 d .
H14 H 0.3570 0.1958 0.0541 0.066 Uiso 1 1 calc R
C15 C 0.2876(5) 0.1839(5) 0.0902(5) 0.044(3) Uani 1 1 d .
H15 H 0.3040 0.2185 0.1077 0.053 Uiso 1 1 calc R
C16 C 0.2320(5) 0.1465(5) 0.0967(5) 0.040(3) Uani 1 1 d .
N6 N 0.1459(4) 0.1113(4) 0.1421(4) 0.039(2) Uani 1 1 d .
C17 C 0.1963(4) 0.1558(5) 0.1313(4) 0.035(3) Uani 1 1 d .
C18 C 0.1996(5) 0.2002(4) 0.1608(4) 0.039(3) Uani 1 1 d .
H18 H 0.2299 0.2368 0.1624 0.047 Uiso 1 1 calc R
C19 C 0.1506(5) 0.1799(4) 0.1865(4) 0.033(3) Uani 1 1 d .
N7 N 0.1184(3) 0.1255(4) 0.1742(4) 0.038(2) Uani 1 1 d .
N8 N 0.0763(4) 0.1640(4) 0.2372(3) 0.041(2) Uani 1 1 d .
C20 C 0.1257(5) 0.2028(5) 0.2201(4) 0.042(3) Uani 1 1 d .
C21 C 0.1462(5) 0.2563(5) 0.2346(5) 0.052(3) Uani 1 1 d .
H21 H 0.1817 0.2838 0.2230 0.062 Uiso 1 1 calc R
C22 C 0.1148(6) 0.2702(6) 0.2663(6) 0.065(4) Uani 1 1 d .
H22 H 0.1284 0.3076 0.2756 0.078 Uiso 1 1 calc R
C23 C 0.0634(5) 0.2297(5) 0.2847(6) 0.053(4) Uani 1 1 d .
H23 H 0.0422 0.2380 0.3081 0.064 Uiso 1 1 calc R
C24 C 0.0452(5) 0.1763(5) 0.2667(5) 0.045(3) Uani 1 1 d .
N9 N -0.0147(4) 0.0795(4) 0.2589(4) 0.039(2) Uani 1 1 d .
C25 C -0.0094(5) 0.1260(5) 0.2816(4) 0.042(3) Uani 1 1 d .
C26 C -0.0564(5) 0.1151(5) 0.3083(5) 0.049(3) Uani 1 1 d .
H26 H -0.0636 0.1396 0.3280 0.058 Uiso 1 1 calc R
C27 C -0.0908(5) 0.0591(6) 0.2993(5) 0.048(3) Uani 1 1 d .
N10 N -0.0652(4) 0.0370(4) 0.2707(4) 0.046(3) Uani 1 1 d .
C28 C -0.1456(3) 0.0226(4) 0.3181(4) 0.069(4) Uani 1 1 d GU
C29 C -0.1621(4) -0.0263(4) 0.3452(4) 0.077(4) Uani 1 1 d GU
H29 H -0.1372 -0.0396 0.3498 0.093 Uiso 1 1 calc R
C30 C -0.2152(5) -0.0557(4) 0.3656(4) 0.103(6) Uani 1 1 d GU
H30 H -0.2265 -0.0892 0.3841 0.124 Uiso 1 1 calc R
C31 C -0.2517(4) -0.0363(5) 0.3588(6) 0.149(8) Uani 1 1 d GU
H31 H -0.2880 -0.0564 0.3728 0.179 Uiso 1 1 calc R
C32 C -0.2352(4) 0.0126(6) 0.3317(7) 0.177(9) Uani 1 1 d GU
H32 H -0.2602 0.0259 0.3271 0.213 Uiso 1 1 calc R
N11 N -0.1821(5) 0.0421(4) 0.3113(6) 0.137(6) Uani 1 1 d GU
O1 O 0.0699(2) 0.0402(3) 0.0551(2) 0.0269(16) Uani 1 1 d .
O2 O 0.0565(3) -0.0029(3) 0.1497(3) 0.0350(18) Uani 1 1 d .
O3 O 0.0000 0.0000 0.2370(5) 0.044(3) Uani 1 3 d S
P1 P 0.3333 0.3621(2) 0.1667 0.0673(16) Uani 1 2 d S
P2 P 0.3347(3) 0.0000 0.0000 0.189(7) Uani 1 2 d S
F1 F 0.2956(6) 0.3424(5) 0.1170(5) 0.142(5) Uani 1 1 d .
F2 F 0.2807(5) 0.3344(5) 0.2012(6) 0.136(4) Uani 1 1 d .
F3 F 0.3333 0.3056(4) 0.1667 0.111(5) Uani 1 2 d S
F4 F 0.3333 0.4171(4) 0.1667 0.125(6) Uani 1 2 d S
F5 F 0.3659(6) 0.0616(7) 0.0139(8) 0.209(10) Uani 1 1 d .
F6 F 0.2931(11) -0.0076(9) 0.0367(8) 0.264(11) Uani 1 1 d .
F7 F 0.3722(13) -0.0071(12) 0.0338(17) 0.52(4) Uani 1 1 d .
O1S O 0.0000 0.0000 0.3507(11) 0.145(10) Uani 1 3 d S
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'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 '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 Fe1 O1 117.6(4) 6 .
O1 Fe1 N4 121.21(19) 6 .
O1 Fe1 N4 121.21(19) . .
O1 Fe1 N3 103.2(3) 6 .
O1 Fe1 N3 94.6(3) . .
N4 Fe1 N3 72.7(2) . .
O1 Fe1 N3 94.6(3) 6 6
O1 Fe1 N3 103.2(3) . 6
N4 Fe1 N3 72.7(2) . 6
N3 Fe1 N3 145.4(4) . 6
O1 Fe2 O1 92.2(2) 2 3
O1 Fe2 O1 92.2(2) 2 .
O1 Fe2 O1 92.2(2) 3 .
O1 Fe2 O2 79.7(3) 2 2
O1 Fe2 O2 161.3(3) 3 2
O1 Fe2 O2 104.9(2) . 2
O1 Fe2 O2 161.3(3) 2 .
O1 Fe2 O2 104.9(2) 3 .
O1 Fe2 O2 79.7(3) . .
O2 Fe2 O2 86.0(3) 2 .
O1 Fe2 O2 104.9(2) 2 3
O1 Fe2 O2 79.7(3) 3 3
O1 Fe2 O2 161.3(3) . 3
O2 Fe2 O2 86.0(3) 2 3
O2 Fe2 O2 86.0(3) . 3
O1 Fe2 Fe3 101.8(2) 2 3
O1 Fe2 Fe3 40.34(19) 3 3
O1 Fe2 Fe3 130.16(19) . 3
O2 Fe2 Fe3 124.5(2) 2 3
O2 Fe2 Fe3 96.3(2) . 3
O2 Fe2 Fe3 39.4(2) 3 3
O1 Fe2 Fe3 40.34(19) 2 2
O1 Fe2 Fe3 130.16(19) 3 2
O1 Fe2 Fe3 101.8(2) . 2
O2 Fe2 Fe3 39.4(2) 2 2
O2 Fe2 Fe3 124.5(2) . 2
O2 Fe2 Fe3 96.3(2) 3 2
Fe3 Fe2 Fe3 119.731(10) 3 2
O2 Fe3 O1 87.4(3) . .
O2 Fe3 N2 94.7(3) . 3
O1 Fe3 N2 94.5(3) . 3
O2 Fe3 N6 94.9(3) . .
O1 Fe3 N6 98.4(3) . .
N2 Fe3 N6 164.2(3) 3 .
O2 Fe3 N1 98.9(3) . 3
O1 Fe3 N1 169.3(3) . 3
N2 Fe3 N1 76.4(3) 3 3
N6 Fe3 N1 89.7(3) . 3
O2 Fe3 N5 164.4(3) . .
O1 Fe3 N5 102.8(3) . .
N2 Fe3 N5 96.2(3) 3 .
N6 Fe3 N5 72.1(3) . .
N1 Fe3 N5 73.0(3) 3 .
O2 Fe4 O3 90.5(4) . .
O2 Fe4 N9 96.1(3) . 3
O3 Fe4 N9 77.7(3) . 3
O2 Fe4 N7 92.7(3) . 3
O3 Fe4 N7 136.5(3) . 3
N9 Fe4 N7 144.6(4) 3 3
O2 Fe4 N8 113.1(3) . 3
O3 Fe4 N8 143.7(4) . 3
N9 Fe4 N8 72.8(3) 3 3
N7 Fe4 N8 72.1(3) 3 3
O2 Fe4 N10 150.0(3) . 2
O3 Fe4 N10 75.0(3) . 2
N9 Fe4 N10 105.9(3) 3 2
N7 Fe4 N10 81.1(4) 3 2
N8 Fe4 N10 93.0(4) 3 2
C5 N1 C1 119.6(9) . .
C5 N1 Fe3 111.4(7) . 2
C1 N1 Fe3 127.4(7) . 2
N1 C1 C2 120.8(11) . .
N1 C1 H1 119.6 . .
C2 C1 H1 119.6 . .
C1 C2 C3 120.3(11) . .
C1 C2 H2 119.8 . .
C3 C2 H2 119.8 . .
C2 C3 C4 120.4(12) . .
C2 C3 H3 119.8 . .
C4 C3 H3 119.8 . .
C3 C4 C5 117.2(12) . .
C3 C4 H4 121.4 . .
C5 C4 H4 121.4 . .
N1 C5 C4 121.6(10) . .
N1 C5 C6 115.6(10) . .
C4 C5 C6 122.6(10) . .
C6 N2 N3 108.4(8) . .
C6 N2 Fe3 115.2(7) . 2
N3 N2 Fe3 131.2(6) . 2
N2 C6 C7 110.0(9) . .
N2 C6 C5 117.4(10) . .
C7 C6 C5 132.6(11) . .
C8 C7 C6 104.1(9) . .
C8 C7 H7 127.9 . .
C6 C7 H7 127.9 . .
C7 C8 N3 112.1(10) . .
C7 C8 C9 132.8(10) . .
N3 C8 C9 115.1(9) . .
N2 N3 C8 105.3(8) . .
N2 N3 Fe1 136.7(6) . .
C8 N3 Fe1 117.1(7) . .
C9 N4 C9 119.8(13) . 6
C9 N4 Fe1 120.1(6) . .
C9 N4 Fe1 120.1(6) 6 .
N4 C9 C10 122.8(11) . .
N4 C9 C8 114.6(10) . .
C10 C9 C8 122.6(10) . .
C9 C10 C11 116.0(11) . .
C9 C10 H10 122.0 . .
C11 C10 H10 122.0 . .
C10 C11 C10 122.2(15) 6 .
C10 C11 H11 118.9 6 .
C10 C11 H11 118.9 . .
C16 N5 C12 116.6(10) . .
C16 N5 Fe3 114.3(7) . .
C12 N5 Fe3 126.5(8) . .
N5 C12 C13 125.5(12) . .
N5 C12 H12 117.3 . .
C13 C12 H12 117.3 . .
C12 C13 C14 116.4(12) . .
C12 C13 H13 121.8 . .
C14 C13 H13 121.8 . .
C15 C14 C13 119.0(12) . .
C15 C14 H14 120.5 . .
C13 C14 H14 120.5 . .
C14 C15 C16 119.7(12) . .
C14 C15 H15 120.2 . .
C16 C15 H15 120.2 . .
N5 C16 C15 122.7(11) . .
N5 C16 C17 113.7(10) . .
C15 C16 C17 123.6(12) . .
N7 N6 C17 110.0(9) . .
N7 N6 Fe3 127.8(7) . .
C17 N6 Fe3 121.9(7) . .
N6 C17 C18 106.3(10) . .
N6 C17 C16 116.7(10) . .
C18 C17 C16 137.0(10) . .
C19 C18 C17 106.1(9) . .
C19 C18 H18 126.9 . .
C17 C18 H18 126.9 . .
C18 C19 N7 108.8(9) . .
C18 C19 C20 135.3(10) . .
N7 C19 C20 115.8(10) . .
N6 N7 C19 108.7(9) . .
N6 N7 Fe4 130.5(7) . 2
C19 N7 Fe4 120.3(7) . 2
C24 N8 C20 121.7(10) . .
C24 N8 Fe4 118.8(8) . 2
C20 N8 Fe4 119.5(7) . 2
N8 C20 C21 120.1(11) . .
N8 C20 C19 111.6(10) . .
C21 C20 C19 128.3(11) . .
C20 C21 C22 119.3(12) . .
C20 C21 H21 120.3 . .
C22 C21 H21 120.3 . .
C21 C22 C23 120.6(13) . .
C21 C22 H22 119.7 . .
C23 C22 H22 119.7 . .
C24 C23 C22 116.0(12) . .
C24 C23 H23 122.0 . .
C22 C23 H23 122.0 . .
N8 C24 C23 122.1(11) . .
N8 C24 C25 112.9(10) . .
C23 C24 C25 124.9(11) . .
N10 N9 C25 108.3(9) . .
N10 N9 Fe4 127.2(7) . 2
C25 N9 Fe4 124.4(8) . 2
N9 C25 C26 111.3(11) . .
N9 C25 C24 111.0(10) . .
C26 C25 C24 137.5(11) . .
C25 C26 C27 102.5(11) . .
C25 C26 H26 128.7 . .
C27 C26 H26 128.7 . .
N10 C27 C26 112.0(10) . .
N10 C27 C28 118.1(11) . .
C26 C27 C28 129.8(11) . .
N9 N10 C27 105.9(9) . .
N9 N10 Fe4 104.6(7) . 3
C27 N10 Fe4 145.6(9) . 3
C29 C28 N11 120.0 . .
C29 C28 C27 125.2(9) . .
N11 C28 C27 114.5(9) . .
C30 C29 C28 120.0 . .
C30 C29 H29 120.0 . .
C28 C29 H29 120.0 . .
C31 C30 C29 120.0 . .
C31 C30 H30 120.0 . .
C29 C30 H30 120.0 . .
C30 C31 C32 120.0 . .
C30 C31 H31 120.0 . .
C32 C31 H31 120.0 . .
N11 C32 C31 120.0 . .
N11 C32 H32 120.0 . .
C31 C32 H32 120.0 . .
C32 N11 C28 120.0 . .
Fe1 O1 Fe3 127.1(3) . .
Fe1 O1 Fe2 132.5(4) . .
Fe3 O1 Fe2 96.2(3) . .
Fe3 O2 Fe4 142.0(4) . .
Fe3 O2 Fe2 96.7(3) . .
Fe4 O2 Fe2 120.9(4) . .
Fe4 O3 Fe4 111.0(3) 3 2
Fe4 O3 Fe4 111.0(3) 3 .
Fe4 O3 Fe4 111.0(3) 2 .
F4 P1 F2 91.4(5) . 11
F4 P1 F2 91.4(5) . .
F2 P1 F2 177.3(10) 11 .
F4 P1 F1 90.8(5) . .
F2 P1 F1 91.4(8) 11 .
F2 P1 F1 88.6(8) . .
F4 P1 F1 90.8(5) . 11
F2 P1 F1 88.6(8) 11 11
F2 P1 F1 91.4(8) . 11
F1 P1 F1 178.4(10) . 11
F4 P1 F3 180.000(2) . .
F2 P1 F3 88.6(5) 11 .
F2 P1 F3 88.6(5) . .
F1 P1 F3 89.2(5) . .
F1 P1 F3 89.2(5) 11 .
F6 P2 F6 84(2) 4 .
F6 P2 F7 175(2) 4 .
F6 P2 F7 101(2) . .
F6 P2 F7 101(2) 4 4
F6 P2 F7 175(2) . 4
F7 P2 F7 75(4) . 4
F6 P2 F5 88.9(10) 4 4
F6 P2 F5 91.8(10) . 4
F7 P2 F5 90.9(12) . 4
F7 P2 F5 88.4(11) 4 4
F6 P2 F5 91.8(10) 4 .
F6 P2 F5 88.9(10) . .
F7 P2 F5 88.4(11) . .
F7 P2 F5 90.9(12) 4 .
F5 P2 F5 179.1(11) 4 .
P2 F7 F7 52.7(18) . 4
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O1 1.843(7) 6
Fe1 O1 1.843(7) .
Fe1 N4 2.171(11) .
Fe1 N3 2.187(8) .
Fe1 N3 2.187(8) 6
Fe2 O1 2.046(6) 2
Fe2 O1 2.046(6) 3
Fe2 O1 2.046(6) .
Fe2 O2 2.065(7) 2
Fe2 O2 2.065(7) .
Fe2 O2 2.065(7) 3
Fe2 Fe3 2.9560(15) 3
Fe2 Fe3 2.9560(15) 2
Fe3 O2 1.889(7) .
Fe3 O1 1.925(7) .
Fe3 N2 2.069(8) 3
Fe3 N6 2.071(10) .
Fe3 N1 2.280(8) 3
Fe3 N5 2.352(9) .
Fe4 O2 1.892(8) .
Fe4 O3 1.980(4) .
Fe4 N9 2.036(9) 3
Fe4 N7 2.083(9) 3
Fe4 N8 2.209(9) 3
Fe4 N10 2.346(9) 2
N1 C5 1.325(14) .
N1 C1 1.348(13) .
N1 Fe3 2.280(8) 2
C1 C2 1.350(16) .
C1 H1 0.9500 .
C2 C3 1.352(17) .
C2 H2 0.9500 .
C3 C4 1.366(17) .
C3 H3 0.9500 .
C4 C5 1.402(16) .
C4 H4 0.9500 .
C5 C6 1.446(14) .
N2 C6 1.373(13) .
N2 N3 1.376(11) .
N2 Fe3 2.069(8) 2
C6 C7 1.386(14) .
C7 C8 1.369(15) .
C7 H7 0.9500 .
C8 N3 1.379(13) .
C8 C9 1.444(16) .
N4 C9 1.329(12) .
N4 C9 1.329(12) 6
C9 C10 1.385(15) .
C10 C11 1.391(13) .
C10 H10 0.9500 .
C11 C10 1.391(13) 6
C11 H11 0.9500 .
N5 C16 1.336(15) .
N5 C12 1.340(14) .
C12 C13 1.370(17) .
C12 H12 0.9500 .
C13 C14 1.413(18) .
C13 H13 0.9500 .
C14 C15 1.366(17) .
C14 H14 0.9500 .
C15 C16 1.385(16) .
C15 H15 0.9500 .
C16 C17 1.450(16) .
N6 N7 1.315(12) .
N6 C17 1.364(13) .
C17 C18 1.414(15) .
C18 C19 1.361(16) .
C18 H18 0.9500 .
C19 N7 1.363(13) .
C19 C20 1.440(16) .
N7 Fe4 2.083(9) 2
N8 C24 1.320(14) .
N8 C20 1.335(14) .
N8 Fe4 2.209(9) 2
C20 C21 1.361(17) .
C21 C22 1.384(18) .
C21 H21 0.9500 .
C22 C23 1.395(18) .
C22 H22 0.9500 .
C23 C24 1.393(16) .
C23 H23 0.9500 .
C24 C25 1.521(16) .
N9 N10 1.350(13) .
N9 C25 1.364(14) .
N9 Fe4 2.036(9) 2
C25 C26 1.372(17) .
C26 C27 1.389(17) .
C26 H26 0.9500 .
C27 N10 1.369(15) .
C27 C28 1.435(14) .
N10 Fe4 2.346(9) 3
C28 C29 1.3900 .
C28 N11 1.3900 .
C29 C30 1.3900 .
C29 H29 0.9500 .
C30 C31 1.3900 .
C30 H30 0.9500 .
C31 C32 1.3900 .
C31 H31 0.9500 .
C32 N11 1.3900 .
C32 H32 0.9500 .
O3 Fe4 1.980(4) 3
O3 Fe4 1.980(4) 2
P1 F4 1.542(13) .
P1 F2 1.551(12) 11
P1 F2 1.551(12) .
P1 F1 1.560(11) .
P1 F1 1.560(11) 11
P1 F3 1.580(14) .
P2 F6 1.421(18) 4
P2 F6 1.421(18) .
P2 F7 1.45(2) .
P2 F7 1.45(2) 4
P2 F5 1.537(14) 4
P2 F5 1.537(14) .
F7 F7 1.75(9) 4
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 0.000 0.500 1284 176 'Corresponds to 8(CH3CN) '
2 0.333 0.667 0.167 1292 176 'Corresponds to 8(CH3CN) '
3 0.667 0.333 0.833 1292 176 'Corresponds to 8(CH3CN) '
