#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:41:43 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179151 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/12/4311272.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_4311272
loop_
_publ_author_name
'Rolf W. Saalfrank'
'Christian Deutscher'
'Stefan Sperner'
'Takayuki Nakajima'
'Ayuk M. Ako'
'Eveline Uller'
'Frank Hampel'
'Frank W. Heinemann'
_publ_contact_author             'Dr. Frank Hampel'
_publ_contact_author_email       hampel@organik.uni-erlangen.de
_publ_section_title
;
 Six-Membered Metalla-coronands. Synthesis and Crystal Packing: Columns,
 Compartments, and 3D-Networks,
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4372
_journal_page_last               4382
_journal_paper_doi               10.1021/ic049799w
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C108 H138 Cl6 Fe6 N6 O24'
_chemical_formula_weight         2452.04
_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                110.0940(10)
_cell_angle_beta                 100.3340(10)
_cell_angle_gamma                105.6920(10)
_cell_formula_units_Z            1
_cell_length_a                   12.63210(10)
_cell_length_b                   15.0623(2)
_cell_length_c                   16.9855(2)
_cell_measurement_reflns_used    12368
_cell_measurement_temperature    173(2)
_cell_volume                     2786.29(7)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'Nonius Collect'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'SHELXTL NT'
_computing_publication_material  'SHELXTL NT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_av_sigmaI/netI    0.0397
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24235
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    0.977
_exptl_absorpt_correction_T_max  0.7922
_exptl_absorpt_correction_T_min  0.6959
_exptl_absorpt_correction_type   'empirical (Scalepack)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1278
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     676
_refine_ls_number_reflns         12789
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0350
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0566P)²+0.4721P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0905
_refine_ls_wR_factor_ref         0.1023
_reflns_number_gt                9858
_reflns_number_total             12789
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049799wsi20040216_012135_06.cif
_cod_data_source_block           tn02
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2786.29(5)
_cod_database_code               4311272
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.70090(2) 0.19279(2) 0.153503(18) 0.02472(8) Uani 1 1 d . . .
Cl1 Cl 0.87074(4) 0.32752(4) 0.19017(3) 0.03390(12) Uani 1 1 d . . .
O1A O 0.58966(12) 0.06771(10) 0.15272(9) 0.0271(3) Uani 1 1 d . . .
O1B O 0.64117(12) 0.16200(10) 0.02705(9) 0.0268(3) Uani 1 1 d . . .
O1C O 0.21450(11) -0.09886(10) -0.14643(9) 0.0287(3) Uani 1 1 d . . .
Fe2 Fe 0.51556(2) 0.22055(2) 0.020562(18) 0.02571(8) Uani 1 1 d . . .
Cl2 Cl 0.42033(5) 0.33676(4) 0.04801(4) 0.03647(13) Uani 1 1 d . . .
C2A C 0.52103(18) 0.08897(16) 0.20901(14) 0.0321(4) Uani 1 1 d . . .
H2AA H 0.4804 0.0268 0.2153 0.039 Uiso 1 1 calc R . .
H2AB H 0.4624 0.1117 0.1833 0.039 Uiso 1 1 calc R . .
C2B C 0.70662(19) 0.17143(16) -0.03107(14) 0.0318(4) Uani 1 1 d . . .
H2BA H 0.6606 0.1222 -0.0919 0.038 Uiso 1 1 calc R . .
H2BB H 0.7767 0.1561 -0.0149 0.038 Uiso 1 1 calc R . .
C2C C 0.10185(18) -0.10513(17) -0.14270(15) 0.0333(5) Uani 1 1 d . . .
H2CA H 0.0967 -0.0965 -0.0832 0.040 Uiso 1 1 calc R . .
H2CB H 0.0452 -0.1722 -0.1856 0.040 Uiso 1 1 calc R . .
Fe3 Fe 0.32825(2) 0.02788(2) -0.140971(18) 0.02653(8) Uani 1 1 d . . .
Cl3 Cl 0.26782(5) 0.00148(4) -0.28739(3) 0.03746(13) Uani 1 1 d . . .
C3B C 0.74111(18) 0.27877(16) -0.02661(14) 0.0322(4) Uani 1 1 d . . .
H3BA H 0.8114 0.3232 0.0237 0.039 Uiso 1 1 calc R . .
H3BB H 0.7596 0.2781 -0.0810 0.039 Uiso 1 1 calc R . .
C3A C 0.59751(19) 0.17176(16) 0.29936(14) 0.0330(5) Uani 1 1 d . . .
H3AA H 0.5495 0.2040 0.3304 0.040 Uiso 1 1 calc R . .
H3AB H 0.6322 0.1407 0.3347 0.040 Uiso 1 1 calc R . .
C3C C 0.07619(18) -0.02196(16) -0.16422(16) 0.0357(5) Uani 1 1 d . . .
H3CA H 0.0606 -0.0407 -0.2282 0.043 Uiso 1 1 calc R . .
H3CB H 0.0067 -0.0138 -0.1483 0.043 Uiso 1 1 calc R . .
N4B N 0.64744(15) 0.32118(12) -0.01640(11) 0.0295(4) Uani 1 1 d . . .
N4A N 0.69160(14) 0.25102(13) 0.29174(11) 0.0284(4) Uani 1 1 d . . .
N4C N 0.17589(15) 0.07504(13) -0.11494(11) 0.0306(4) Uani 1 1 d . . .
C5A C 0.66346(18) 0.34316(16) 0.30184(13) 0.0308(4) Uani 1 1 d . . .
H5AA H 0.7314 0.3975 0.3053 0.037 Uiso 1 1 calc R . .
H5AB H 0.6427 0.3676 0.3568 0.037 Uiso 1 1 calc R . .
C5B C 0.57879(19) 0.31136(16) -0.10170(14) 0.0339(5) Uani 1 1 d . . .
H5BA H 0.6306 0.3426 -0.1299 0.041 Uiso 1 1 calc R . .
H5BB H 0.5238 0.3470 -0.0918 0.041 Uiso 1 1 calc R . .
C5C C 0.19402(19) 0.11451(17) -0.01823(14) 0.0348(5) Uani 1 1 d . . .
H5CA H 0.1211 0.0848 -0.0072 0.042 Uiso 1 1 calc R . .
H5CB H 0.2146 0.1889 0.0062 0.042 Uiso 1 1 calc R . .
O6A O 0.58562(12) 0.26133(10) 0.14623(9) 0.0276(3) Uani 1 1 d . . .
C6A C 0.56316(19) 0.31768(16) 0.22358(13) 0.0318(5) Uani 1 1 d . . .
H6AA H 0.4904 0.2772 0.2283 0.038 Uiso 1 1 calc R . .
H6AB H 0.5555 0.3806 0.2216 0.038 Uiso 1 1 calc R . .
C6B C 0.51328(19) 0.19951(16) -0.16116(14) 0.0332(5) Uani 1 1 d . . .
H6BA H 0.4556 0.1917 -0.2133 0.040 Uiso 1 1 calc R . .
H6BB H 0.5673 0.1666 -0.1815 0.040 Uiso 1 1 calc R . .
C6C C 0.28923(18) 0.08953(17) 0.02906(14) 0.0325(5) Uani 1 1 d . . .
H6CA H 0.3188 0.1365 0.0921 0.039 Uiso 1 1 calc R . .
H6CB H 0.2576 0.0196 0.0245 0.039 Uiso 1 1 calc R . .
O7B O 0.45768(12) 0.15426(10) -0.11178(9) 0.0298(3) Uani 1 1 d . . .
O7C O 0.38012(11) 0.09864(10) -0.00903(9) 0.0267(3) Uani 1 1 d . . .
C8A C 0.80375(19) 0.27582(17) 0.35650(13) 0.0339(5) Uani 1 1 d . . .
H8AA H 0.8654 0.3216 0.3448 0.041 Uiso 1 1 calc R . .
H8AB H 0.8195 0.2125 0.3458 0.041 Uiso 1 1 calc R . .
C8B C 0.69329(19) 0.42751(16) 0.05249(14) 0.0346(5) Uani 1 1 d . . .
H8BA H 0.7544 0.4330 0.1013 0.042 Uiso 1 1 calc R . .
H8BB H 0.6303 0.4406 0.0762 0.042 Uiso 1 1 calc R . .
C8C C 0.16567(19) 0.15264(16) -0.14895(15) 0.0364(5) Uani 1 1 d . . .
H8CA H 0.1689 0.1282 -0.2102 0.044 Uiso 1 1 calc R . .
H8CB H 0.2335 0.2157 -0.1136 0.044 Uiso 1 1 calc R . .
C9B C 0.7421(2) 0.50942(17) 0.02321(16) 0.0382(5) Uani 1 1 d . . .
H9BA H 0.6796 0.5121 -0.0193 0.046 Uiso 1 1 calc R . .
H9BB H 0.7765 0.5759 0.0745 0.046 Uiso 1 1 calc R . .
C9A C 0.8121(2) 0.32510(17) 0.45301(14) 0.0383(5) Uani 1 1 d . . .
H9AA H 0.7381 0.2949 0.4625 0.046 Uiso 1 1 calc R . .
H9AB H 0.8734 0.3139 0.4893 0.046 Uiso 1 1 calc R . .
C9C C 0.0580(2) 0.17833(17) -0.14790(16) 0.0410(5) Uani 1 1 d . . .
H9CA H 0.0402 0.1837 -0.0924 0.049 Uiso 1 1 calc R . .
H9CB H 0.0698 0.2441 -0.1521 0.049 Uiso 1 1 calc R . .
O10C O -0.03383(13) 0.10049(12) -0.22041(10) 0.0378(4) Uani 1 1 d . . .
O10A O 0.83793(14) 0.42999(11) 0.47753(9) 0.0388(4) Uani 1 1 d . . .
O10B O 0.82723(14) 0.48931(12) -0.01656(10) 0.0392(4) Uani 1 1 d . . .
C11C C -0.1426(2) 0.10871(19) -0.22103(17) 0.0435(6) Uani 1 1 d . . .
H11A H -0.1449 0.1706 -0.2285 0.052 Uiso 1 1 calc R . .
H11B H -0.1575 0.1130 -0.1648 0.052 Uiso 1 1 calc R . .
C11A C 0.8364(2) 0.48208(18) 0.56406(14) 0.0418(5) Uani 1 1 d . . .
H11C H 0.8890 0.4697 0.6064 0.050 Uiso 1 1 calc R . .
H11D H 0.7576 0.4581 0.5686 0.050 Uiso 1 1 calc R . .
C11B C 0.8625(3) 0.55480(18) -0.05835(16) 0.0484(6) Uani 1 1 d . . .
H11E H 0.9144 0.6229 -0.0138 0.058 Uiso 1 1 calc R . .
H11F H 0.7945 0.5616 -0.0915 0.058 Uiso 1 1 calc R . .
C12A C 0.8747(2) 0.59212(18) 0.58397(14) 0.0416(5) Uani 1 1 d . . .
H12A H 0.8772 0.6315 0.6449 0.050 Uiso 1 1 calc R . .
H12B H 0.9530 0.6157 0.5783 0.050 Uiso 1 1 calc R . .
C12C C -0.2320(2) 0.01660(19) -0.29606(17) 0.0441(6) Uani 1 1 d . . .
H12C H -0.3086 0.0234 -0.3033 0.053 Uiso 1 1 calc R . .
H12D H -0.2123 0.0076 -0.3514 0.053 Uiso 1 1 calc R . .
C12B C 0.9241(2) 0.50966(19) -0.11949(16) 0.0489(6) Uani 1 1 d . . .
H12E H 0.9634 0.5592 -0.1406 0.059 Uiso 1 1 calc R . .
H12F H 0.9827 0.4907 -0.0888 0.059 Uiso 1 1 calc R . .
O13B O 0.83944(14) 0.42129(13) -0.19239(11) 0.0445(4) Uani 1 1 d . . .
O13A O 0.79497(14) 0.60662(12) 0.52330(10) 0.0407(4) Uani 1 1 d . . .
O13C O -0.23364(14) -0.06817(13) -0.27528(11) 0.0435(4) Uani 1 1 d . . .
C14B C 0.8797(2) 0.36503(19) -0.25286(15) 0.0419(5) Uani 1 1 d . . .
C14A C 0.8249(2) 0.69829(17) 0.51865(15) 0.0376(5) Uani 1 1 d . . .
C14C C -0.30970(19) -0.16195(19) -0.33416(15) 0.0389(5) Uani 1 1 d . . .
C15C C -0.3844(2) -0.1813(2) -0.41264(16) 0.0442(6) Uani 1 1 d . . .
H15A H -0.3831 -0.1284 -0.4312 0.053 Uiso 1 1 calc R . .
C15A C 0.9069(2) 0.78646(18) 0.58338(15) 0.0425(5) Uani 1 1 d . . .
H15B H 0.9492 0.7862 0.6355 0.051 Uiso 1 1 calc R . .
C15B C 0.9933(2) 0.3872(2) -0.24867(19) 0.0538(7) Uani 1 1 d . . .
H15C H 1.0502 0.4458 -0.2014 0.065 Uiso 1 1 calc R . .
C16C C -0.4632(2) -0.2810(2) -0.46540(16) 0.0470(6) Uani 1 1 d . . .
H16A H -0.5148 -0.2947 -0.5198 0.056 Uiso 1 1 calc R . .
C16A C 0.9279(2) 0.87754(19) 0.57186(17) 0.0475(6) Uani 1 1 d . . .
H16B H 0.9841 0.9384 0.6170 0.057 Uiso 1 1 calc R . .
C16B C 1.0262(3) 0.3235(3) -0.3141(2) 0.0679(9) Uani 1 1 d . . .
H16C H 1.1055 0.3395 -0.3104 0.082 Uiso 1 1 calc R . .
C17C C -0.4667(2) -0.3577(2) -0.44006(16) 0.0463(6) Uani 1 1 d . . .
H17A H -0.5229 -0.4233 -0.4756 0.056 Uiso 1 1 calc R . .
C17A C 0.8698(2) 0.88011(19) 0.49823(18) 0.0489(6) Uani 1 1 d . . .
H17B H 0.8841 0.9426 0.4926 0.059 Uiso 1 1 calc R . .
C17B C 0.9462(3) 0.2391(3) -0.3827(2) 0.0640(8) Uani 1 1 d . . .
H17C H 0.9700 0.1959 -0.4255 0.077 Uiso 1 1 calc R . .
C18B C 0.8281(3) 0.2162(2) -0.38992(16) 0.0503(6) Uani 1 1 d . . .
C18A C 0.7869(2) 0.78915(19) 0.42895(17) 0.0457(6) Uani 1 1 d . . .
C18C C -0.3875(2) -0.34101(19) -0.36120(15) 0.0416(5) Uani 1 1 d . . .
C19C C -0.3841(2) -0.4187(2) -0.33398(16) 0.0474(6) Uani 1 1 d . . .
H19A H -0.4380 -0.4855 -0.3691 0.057 Uiso 1 1 calc R . .
C19B C 0.7413(3) 0.1315(2) -0.46301(19) 0.0627(8) Uani 1 1 d . . .
H19B H 0.7632 0.0893 -0.5080 0.075 Uiso 1 1 calc R . .
C19A C 0.7308(3) 0.7866(2) 0.3474(2) 0.0670(9) Uani 1 1 d . . .
H19C H 0.7453 0.8475 0.3393 0.080 Uiso 1 1 calc R . .
C20C C -0.3059(3) -0.4009(2) -0.25897(17) 0.0520(6) Uani 1 1 d . . .
H20A H -0.3058 -0.4549 -0.2421 0.062 Uiso 1 1 calc R . .
C20B C 0.6285(3) 0.1106(2) -0.46899(19) 0.0702(10) Uani 1 1 d . . .
H20B H 0.5721 0.0544 -0.5186 0.084 Uiso 1 1 calc R . .
C20A C 0.6565(3) 0.6978(3) 0.2810(2) 0.0813(11) Uani 1 1 d . . .
H20C H 0.6216 0.6971 0.2263 0.098 Uiso 1 1 calc R . .
C21C C -0.2252(2) -0.3028(2) -0.20620(16) 0.0486(6) Uani 1 1 d . . .
H21A H -0.1698 -0.2907 -0.1541 0.058 Uiso 1 1 calc R . .
C21B C 0.5931(3) 0.1712(2) -0.40252(19) 0.0614(8) Uani 1 1 d . . .
H21B H 0.5137 0.1546 -0.4065 0.074 Uiso 1 1 calc R . .
C21A C 0.6306(3) 0.6071(2) 0.2921(2) 0.0707(10) Uani 1 1 d . . .
H21C H 0.5768 0.5460 0.2457 0.085 Uiso 1 1 calc R . .
C22A C 0.6828(2) 0.60673(19) 0.36998(17) 0.0477(6) Uani 1 1 d . . .
H22A H 0.6648 0.5452 0.3773 0.057 Uiso 1 1 calc R . .
C22B C 0.6748(2) 0.2544(2) -0.33199(17) 0.0478(6) Uani 1 1 d . . .
H22B H 0.6511 0.2958 -0.2878 0.057 Uiso 1 1 calc R . .
C22C C -0.2261(2) -0.2251(2) -0.22960(15) 0.0413(5) Uani 1 1 d . . .
H22C H -0.1719 -0.1588 -0.1930 0.050 Uiso 1 1 calc R . .
C23A C 0.7636(2) 0.69765(18) 0.43965(15) 0.0388(5) Uani 1 1 d . . .
C23B C 0.7928(2) 0.27885(18) -0.32451(15) 0.0409(5) Uani 1 1 d . . .
C23C C -0.3065(2) -0.24139(18) -0.30750(15) 0.0380(5) 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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
O1C Fe1 O1B 100.49(6) 2_655 . ?
O1C Fe1 O6A 167.89(6) 2_655 . ?
O1B Fe1 O6A 74.33(5) . . ?
O1C Fe1 O1A 74.57(6) 2_655 . ?
O1B Fe1 O1A 97.66(6) . . ?
O6A Fe1 O1A 95.05(6) . . ?
O1C Fe1 N4A 105.99(6) 2_655 . ?
O1B Fe1 N4A 151.17(6) . . ?
O6A Fe1 N4A 77.45(6) . . ?
O1A Fe1 N4A 78.91(6) . . ?
O1C Fe1 Cl1 91.31(4) 2_655 . ?
O1B Fe1 Cl1 98.80(4) . . ?
O6A Fe1 Cl1 100.24(4) . . ?
O1A Fe1 Cl1 160.02(4) . . ?
N4A Fe1 Cl1 91.86(5) . . ?
C2A O1A Fe3 127.39(12) . 2_655 ?
C2A O1A Fe1 113.55(12) . . ?
Fe3 O1A Fe1 105.42(6) 2_655 . ?
C2B O1B Fe1 127.11(12) . . ?
C2B O1B Fe2 114.28(12) . . ?
Fe1 O1B Fe2 104.65(6) . . ?
C2C O1C Fe1 133.59(12) . 2_655 ?
C2C O1C Fe3 121.23(12) . . ?
Fe1 O1C Fe3 105.15(6) 2_655 . ?
O6A Fe2 O7C 101.97(6) . . ?
O6A Fe2 O7B 167.42(6) . . ?
O7C Fe2 O7B 74.83(6) . . ?
O6A Fe2 O1B 74.70(6) . . ?
O7C Fe2 O1B 99.77(6) . . ?
O7B Fe2 O1B 93.70(6) . . ?
O6A Fe2 N4B 104.23(6) . . ?
O7C Fe2 N4B 152.32(6) . . ?
O7B Fe2 N4B 77.67(6) . . ?
O1B Fe2 N4B 78.86(6) . . ?
O6A Fe2 Cl2 92.60(4) . . ?
O7C Fe2 Cl2 96.77(4) . . ?
O7B Fe2 Cl2 99.83(4) . . ?
O1B Fe2 Cl2 160.90(4) . . ?
N4B Fe2 Cl2 90.86(5) . . ?
O1A C2A C3A 109.74(17) . . ?
O1B C2B C3B 110.22(17) . . ?
O1C C2C C3C 108.05(17) . . ?
O1A Fe3 O7B 100.34(6) 2_655 . ?
O1A Fe3 O7C 98.11(6) 2_655 . ?
O7B Fe3 O7C 74.86(6) . . ?
O1A Fe3 O1C 74.77(6) 2_655 . ?
O7B Fe3 O1C 168.02(6) . . ?
O7C Fe3 O1C 94.80(6) . . ?
O1A Fe3 N4C 151.05(6) 2_655 . ?
O7B Fe3 N4C 106.25(6) . . ?
O7C Fe3 N4C 78.35(6) . . ?
O1C Fe3 N4C 76.90(6) . . ?
O1A Fe3 Cl3 99.19(4) 2_655 . ?
O7B Fe3 Cl3 92.21(4) . . ?
O7C Fe3 Cl3 160.02(4) . . ?
O1C Fe3 Cl3 99.33(4) . . ?
N4C Fe3 Cl3 91.12(5) . . ?
N4B C3B C2B 112.14(17) . . ?
N4A C3A C2A 111.63(17) . . ?
N4C C3C C2C 110.03(17) . . ?
C5B N4B C8B 112.39(16) . . ?
C5B N4B C3B 111.88(17) . . ?
C8B N4B C3B 111.78(16) . . ?
C5B N4B Fe2 102.37(12) . . ?
C8B N4B Fe2 109.85(13) . . ?
C3B N4B Fe2 108.07(12) . . ?
C5A N4A C8A 111.48(16) . . ?
C5A N4A C3A 111.80(16) . . ?
C8A N4A C3A 110.22(16) . . ?
C5A N4A Fe1 103.39(12) . . ?
C8A N4A Fe1 111.24(13) . . ?
C3A N4A Fe1 108.51(12) . . ?
C3C N4C C5C 112.22(17) . . ?
C3C N4C C8C 111.61(16) . . ?
C5C N4C C8C 111.44(17) . . ?
C3C N4C Fe3 102.48(12) . . ?
C5C N4C Fe3 107.59(12) . . ?
C8C N4C Fe3 111.09(13) . . ?
N4A C5A C6A 109.14(16) . . ?
N4B C5B C6B 109.09(16) . . ?
N4C C5C C6C 112.20(17) . . ?
C6A O6A Fe2 133.46(12) . . ?
C6A O6A Fe1 120.41(12) . . ?
Fe2 O6A Fe1 105.87(6) . . ?
O6A C6A C5A 107.79(16) . . ?
O7B C6B C5B 107.71(17) . . ?
O7C C6C C5C 109.86(17) . . ?
C6B O7B Fe3 135.00(12) . . ?
C6B O7B Fe2 120.02(12) . . ?
Fe3 O7B Fe2 104.94(6) . . ?
C6C O7C Fe2 128.43(12) . . ?
C6C O7C Fe3 114.11(12) . . ?
Fe2 O7C Fe3 105.18(6) . . ?
N4A C8A C9A 116.34(19) . . ?
N4B C8B C9B 116.08(18) . . ?
N4C C8C C9C 115.96(19) . . ?
O10B C9B C8B 109.79(18) . . ?
O10A C9A C8A 108.46(18) . . ?
O10C C9C C8C 108.18(18) . . ?
C9C O10C C11C 113.90(18) . . ?
C9A O10A C11A 113.27(17) . . ?
C9B O10B C11B 112.01(19) . . ?
O10C C11C C12C 107.9(2) . . ?
O10A C11A C12A 107.67(19) . . ?
O10B C11B C12B 107.9(2) . . ?
O13A C12A C11A 108.16(19) . . ?
O13C C12C C11C 106.87(19) . . ?
O13B C12B C11B 107.6(2) . . ?
C14B O13B C12B 116.7(2) . . ?
C14A O13A C12A 117.86(18) . . ?
C14C O13C C12C 118.02(18) . . ?
O13B C14B C15B 124.5(2) . . ?
O13B C14B C23B 114.8(2) . . ?
C15B C14B C23B 120.7(2) . . ?
O13A C14A C15A 124.8(2) . . ?
O13A C14A C23A 114.6(2) . . ?
C15A C14A C23A 120.5(2) . . ?
O13C C14C C15C 124.7(2) . . ?
O13C C14C C23C 114.2(2) . . ?
C15C C14C C23C 121.1(2) . . ?
C14C C15C C16C 119.1(2) . . ?
C14A C15A C16A 119.5(2) . . ?
C14B C15B C16B 120.1(3) . . ?
C17C C16C C15C 121.4(2) . . ?
C17A C16A C15A 121.6(2) . . ?
C17B C16B C15B 121.1(3) . . ?
C16C C17C C18C 120.8(2) . . ?
C16A C17A C18A 120.0(2) . . ?
C16B C17B C18B 119.9(3) . . ?
C17B C18B C23B 120.1(3) . . ?
C17B C18B C19B 121.6(3) . . ?
C23B C18B C19B 118.3(3) . . ?
C23A C18A C19A 118.6(2) . . ?
C23A C18A C17A 119.3(2) . . ?
C19A C18A C17A 122.0(3) . . ?
C19C C18C C17C 123.0(2) . . ?
C19C C18C C23C 118.3(2) . . ?
C17C C18C C23C 118.7(2) . . ?
C20C C19C C18C 121.8(3) . . ?
C20B C19B C18B 120.9(3) . . ?
C20A C19A C18A 120.7(3) . . ?
C19C C20C C21C 120.1(3) . . ?
C19B C20B C21B 121.0(3) . . ?
C19A C20A C21A 120.9(3) . . ?
C22C C21C C20C 120.1(2) . . ?
C22B C21B C20B 119.4(3) . . ?
C22A C21A C20A 120.0(3) . . ?
C21A C22A C23A 120.4(3) . . ?
C21B C22B C23B 120.9(3) . . ?
C21C C22C C23C 121.1(2) . . ?
C18A C23A C22A 119.3(2) . . ?
C18A C23A C14A 119.0(2) . . ?
C22A C23A C14A 121.6(2) . . ?
C22B C23B C18B 119.5(2) . . ?
C22B C23B C14B 122.4(2) . . ?
C18B C23B C14B 118.1(2) . . ?
C22C C23C C14C 122.6(2) . . ?
C22C C23C C18C 118.7(2) . . ?
C14C C23C C18C 118.8(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1C 1.9763(14) 2_655 ?
Fe1 O1B 1.9856(13) . ?
Fe1 O6A 2.0094(14) . ?
Fe1 O1A 2.0170(14) . ?
Fe1 N4A 2.2440(17) . ?
Fe1 Cl1 2.3251(6) . ?
O1A C2A 1.416(2) . ?
O1A Fe3 1.9680(14) 2_655 ?
O1B C2B 1.416(2) . ?
O1B Fe2 2.0171(14) . ?
O1C C2C 1.415(2) . ?
O1C Fe1 1.9763(14) 2_655 ?
O1C Fe3 2.0160(14) . ?
Fe2 O6A 1.9606(13) . ?
Fe2 O7C 1.9772(14) . ?
Fe2 O7B 2.0145(14) . ?
Fe2 N4B 2.2650(17) . ?
Fe2 Cl2 2.3468(6) . ?
C2A C3A 1.531(3) . ?
C2B C3B 1.527(3) . ?
C2C C3C 1.517(3) . ?
Fe3 O1A 1.9680(14) 2_655 ?
Fe3 O7B 1.9798(14) . ?
Fe3 O7C 2.0105(13) . ?
Fe3 N4C 2.2876(18) . ?
Fe3 Cl3 2.3240(6) . ?
C3B N4B 1.498(3) . ?
C3A N4A 1.500(3) . ?
C3C N4C 1.486(3) . ?
N4B C5B 1.485(3) . ?
N4B C8B 1.496(3) . ?
N4A C5A 1.486(3) . ?
N4A C8A 1.493(3) . ?
N4C C5C 1.492(3) . ?
N4C C8C 1.495(3) . ?
C5A C6A 1.517(3) . ?
C5B C6B 1.523(3) . ?
C5C C6C 1.529(3) . ?
O6A C6A 1.423(2) . ?
C6B O7B 1.416(2) . ?
C6C O7C 1.413(2) . ?
C8A C9A 1.519(3) . ?
C8B C9B 1.506(3) . ?
C8C C9C 1.512(3) . ?
C9B O10B 1.415(3) . ?
C9A O10A 1.413(3) . ?
C9C O10C 1.413(3) . ?
O10C C11C 1.411(3) . ?
O10A C11A 1.415(3) . ?
O10B C11B 1.426(3) . ?
C11C C12C 1.499(3) . ?
C11A C12A 1.489(3) . ?
C11B C12B 1.495(4) . ?
C12A O13A 1.423(3) . ?
C12C O13C 1.433(3) . ?
C12B O13B 1.439(3) . ?
O13B C14B 1.362(3) . ?
O13A C14A 1.364(3) . ?
O13C C14C 1.367(3) . ?
C14B C15B 1.365(4) . ?
C14B C23B 1.427(3) . ?
C14A C15A 1.375(3) . ?
C14A C23A 1.419(3) . ?
C14C C15C 1.373(3) . ?
C14C C23C 1.425(3) . ?
C15C C16C 1.412(4) . ?
C15A C16A 1.413(4) . ?
C15B C16B 1.406(4) . ?
C16C C17C 1.357(4) . ?
C16A C17A 1.350(4) . ?
C16B C17B 1.364(5) . ?
C17C C18C 1.418(3) . ?
C17A C18A 1.425(4) . ?
C17B C18B 1.409(4) . ?
C18B C23B 1.417(4) . ?
C18B C19B 1.427(4) . ?
C18A C23A 1.411(3) . ?
C18A C19A 1.420(4) . ?
C18C C19C 1.406(4) . ?
C18C C23C 1.422(3) . ?
C19C C20C 1.357(4) . ?
C19B C20B 1.350(5) . ?
C19A C20A 1.359(4) . ?
C20C C21C 1.405(4) . ?
C20B C21B 1.415(5) . ?
C20A C21A 1.401(4) . ?
C21C C22C 1.362(4) . ?
C21B C22B 1.377(4) . ?
C21A C22A 1.371(4) . ?
C22A C23A 1.419(3) . ?
C22B C23B 1.406(4) . ?
C22C C23C 1.415(3) . ?
