#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:43:57 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179421 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/18/4331844.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# 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_4331844
loop_
_publ_author_name
'Boudalis, Athanassios K.'
'Sanakis, Yiannis'
'Dahan, Françoise'
'Hendrich, Michael'
'Tuchagues, Jean-Pierre'
_publ_section_title
;
 An Octanuclear Complex Containing the {Fe3O}7+Metal Core: 
 Structural, Magnetic, Mössbauer, and Electron Paramagnetic Resonance
 Studies#
;
_journal_issue                   1
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              443
_journal_page_last               453
_journal_paper_doi               10.1021/ic051652x
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C106 H106 Cl2 Fe6 N4 Na2 O36'
_chemical_formula_weight         2623.93
_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                88.843(13)
_cell_angle_beta                 75.571(11)
_cell_angle_gamma                87.569(13)
_cell_formula_units_Z            1
_cell_length_a                   11.4457(11)
_cell_length_b                   14.7935(14)
_cell_length_c                   18.0086(16)
_cell_measurement_temperature    160(2)
_cell_volume                     2950.3(5)
_computing_cell_refinement       'STOE-IPDS software (Stoe, 2.93, 1997)'
_computing_data_collection       'STOE-IPDS software (Stoe, 2.93, 1997)'
_computing_data_reduction        'XRED (Stoe, 1.08, 1996)'
_computing_molecular_graphics    'ZORTEP (Zsolnai, 1996)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.923
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measurement_device_type  STOE-IPDS
_diffrn_measurement_method       'Imaging Plate Detector System'
_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  0.0394
_diffrn_reflns_av_sigmaI/netI    0.0423
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            29252
_diffrn_reflns_theta_full        26.06
_diffrn_reflns_theta_max         26.06
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    0.860
_exptl_absorpt_correction_T_max  0.6278
_exptl_absorpt_correction_T_min  0.3801
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-SHAPE (Stoe & Cie, 1996)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Parallelepiped
_exptl_crystal_F_000             1350
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.413
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.918
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     764
_refine_ls_number_reflns         10790
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.918
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0368
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0308P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0623
_refine_ls_wR_factor_ref         0.0642
_reflns_number_gt                6699
_reflns_number_total             10790
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051652xsup1.cif
_cod_data_source_block           tb2
_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.

'_exptl_absorpt_correction_type' value 'Numerical'
changed to 'numerical' 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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0308P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0308P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4331844
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_calc_flag
_atom_site_refinement_flags
Fe1 Fe 0.19056(2) 0.158631(16) 0.183631(17) 0.03097(7) Uani 1 d .
Fe2 Fe 0.26496(2) 0.240825(16) 0.338211(16) 0.02975(6) Uani 1 d .
Fe3 Fe 0.18177(2) 0.377451(16) 0.213242(16) 0.02829(6) Uani 1 d .
Na Na 0.01133(6) 0.02344(5) 0.39723(5) 0.03683(18) Uani 1 d .
O1 O 0.20528(10) 0.25568(8) 0.24926(8) 0.0310(3) Uani 1 d .
O2 O 0.34571(12) 0.09151(9) 0.18978(9) 0.0437(4) Uani 1 d .
O3 O 0.39314(12) 0.14541(9) 0.29261(9) 0.0430(3) Uani 1 d .
O4 O 0.28598(13) 0.21323(8) 0.08482(8) 0.0425(3) Uani 1 d .
O5 O 0.29185(12) 0.36012(8) 0.10878(9) 0.0405(3) Uani 1 d .
O6 O 0.03179(12) 0.20438(9) 0.16259(9) 0.0418(3) Uani 1 d .
O7 O 0.03893(12) 0.35381(8) 0.17240(10) 0.0421(4) Uani 1 d .
O8 O 0.14305(11) 0.33185(9) 0.39680(9) 0.0408(3) Uani 1 d .
O9 O 0.07035(12) 0.41495(9) 0.31134(9) 0.0426(4) Uani 1 d .
O10 O 0.39592(12) 0.33013(9) 0.31035(9) 0.0414(3) Uani 1 d .
O11 O 0.32101(12) 0.43433(9) 0.24248(9) 0.0421(3) Uani 1 d .
O12 O 0.09471(12) 0.07407(8) 0.25885(9) 0.0376(3) Uani 1 d .
O13 O -0.02451(12) -0.04297(9) 0.27929(9) 0.0449(4) Uani 1 d .
O14 O 0.16115(12) 0.14462(9) 0.39566(8) 0.0392(3) Uani 1 d .
O15 O 0.08962(13) 0.07683(9) 0.50832(9) 0.0444(4) Uani 1 d .
O16 O 0.15350(12) 0.50945(8) 0.17474(9) 0.0372(3) Uani 1 d .
H16A H 0.1234(18) 0.5246(13) 0.1306(11) 0.041 Uiso 1 d .
H16B H 0.1257(18) 0.5633(12) 0.2072(11) 0.041 Uiso 1 d .
N1 N 0.16488(14) 0.04741(10) 0.11040(10) 0.0351(4) Uani 1 d .
N2 N 0.31968(13) 0.23018(10) 0.44606(10) 0.0326(3) Uani 1 d .
C1 C 0.41181(15) 0.09410(12) 0.23562(12) 0.0326(4) Uani 1 d .
C2 C 0.51810(17) 0.02925(14) 0.22364(13) 0.0426(5) Uani 1 d .
C3 C 0.5306(2) -0.03877(15) 0.17196(15) 0.0516(6) Uani 1 d .
H3 H 0.4739 -0.0426 0.1417 0.057 Uiso 1 calc R
C4 C 0.62706(18) -0.10362(14) 0.16304(14) 0.0469(6) Uani 1 d .
H4 H 0.6345 -0.1525 0.1286 0.052 Uiso 1 calc R
C5 C 0.7106(2) -0.09387(15) 0.20604(15) 0.0552(7) Uani 1 d .
H5 H 0.7777 -0.1356 0.2000 0.061 Uiso 1 calc R
C6 C 0.69755(19) -0.02473(15) 0.25712(15) 0.0500(6) Uani 1 d .
H6 H 0.7561 -0.0195 0.2859 0.055 Uiso 1 calc R
C7 C 0.60152(18) 0.03783(15) 0.26820(15) 0.0489(6) Uani 1 d .
H7 H 0.5925 0.0848 0.3046 0.054 Uiso 1 calc R
C8 C 0.32920(15) 0.29025(12) 0.06914(12) 0.0318(4) Uani 1 d .
C9 C 0.43342(15) 0.30007(12) 0.00180(11) 0.0320(4) Uani 1 d .
C10 C 0.50500(18) 0.22403(14) -0.02829(14) 0.0456(5) Uani 1 d .
H10 H 0.4834 0.1654 -0.0086 0.050 Uiso 1 calc R
C11 C 0.6077(2) 0.23503(17) -0.08715(17) 0.0613(7) Uani 1 d .
H11 H 0.6565 0.1835 -0.1078 0.067 Uiso 1 calc R
C12 C 0.6400(2) 0.32050(16) -0.11629(16) 0.0592(7) Uani 1 d .
H12 H 0.7101 0.3277 -0.1569 0.065 Uiso 1 calc R
C13 C 0.5699(2) 0.39397(16) -0.08584(14) 0.0526(6) Uani 1 d .
H13 H 0.5926 0.4527 -0.1047 0.058 Uiso 1 calc R
C14 C 0.46703(18) 0.38443(13) -0.02845(13) 0.0404(5) Uani 1 d .
H14 H 0.4182 0.4364 -0.0092 0.044 Uiso 1 calc R
C15 C -0.01185(16) 0.28321(12) 0.16092(12) 0.0348(4) Uani 1 d .
C16 C -0.13236(17) 0.29605(14) 0.14369(12) 0.0372(4) Uani 1 d .
C17 C -0.17159(18) 0.38232(14) 0.12599(14) 0.0446(5) Uani 1 d .
H17 H -0.1220 0.4324 0.1251 0.049 Uiso 1 calc R
C18 C -0.2846(2) 0.39488(16) 0.10954(15) 0.0539(6) Uani 1 d .
H18 H -0.3107 0.4535 0.0964 0.059 Uiso 1 calc R
C19 C -0.35768(18) 0.32346(15) 0.11232(14) 0.0475(5) Uani 1 d .
H19 H -0.4345 0.3326 0.1016 0.052 Uiso 1 calc R
C20 C -0.3196(2) 0.23838(16) 0.13067(15) 0.0514(6) Uani 1 d .
H20 H -0.3707 0.1889 0.1327 0.057 Uiso 1 calc R
C21 C -0.20732(18) 0.22407(14) 0.14624(14) 0.0438(5) Uani 1 d .
H21 H -0.1818 0.1650 0.1587 0.048 Uiso 1 calc R
C22 C 0.06708(16) 0.38648(12) 0.37903(12) 0.0343(4) Uani 1 d .
C23 C -0.04020(17) 0.41787(13) 0.44013(13) 0.0358(4) Uani 1 d .
C24 C -0.11750(19) 0.48410(15) 0.42271(14) 0.0459(5) Uani 1 d .
H24 H -0.1006 0.5123 0.3735 0.050 Uiso 1 calc R
C25 C -0.2216(2) 0.50902(16) 0.47899(15) 0.0550(6) Uani 1 d .
H25 H -0.2760 0.5547 0.4682 0.061 Uiso 1 calc R
C26 C -0.2452(2) 0.46733(15) 0.55011(14) 0.0514(6) Uani 1 d .
H26 H -0.3181 0.4825 0.5871 0.057 Uiso 1 calc R
C27 C -0.1659(2) 0.40492(15) 0.56795(15) 0.0519(6) Uani 1 d .
H27 H -0.1810 0.3786 0.6178 0.057 Uiso 1 calc R
C28 C -0.0634(2) 0.38030(15) 0.51294(13) 0.0457(5) Uani 1 d .
H28 H -0.0076 0.3367 0.5252 0.050 Uiso 1 calc R
C29 C 0.39785(15) 0.40525(12) 0.27642(12) 0.0317(4) Uani 1 d .
C30 C 0.49928(18) 0.46470(14) 0.27825(12) 0.0403(5) Uani 1 d .
C31 C 0.4923(2) 0.55734(14) 0.26073(14) 0.0465(5) Uani 1 d .
H31 H 0.4221 0.5833 0.2483 0.051 Uiso 1 calc R
C32 C 0.5878(2) 0.61020(14) 0.26163(15) 0.0500(6) Uani 1 d .
H32 H 0.5823 0.6732 0.2512 0.055 Uiso 1 calc R
C33 C 0.6924(2) 0.57257(15) 0.27770(14) 0.0513(6) Uani 1 d .
H33 H 0.7580 0.6098 0.2777 0.056 Uiso 1 calc R
C34 C 0.70068(19) 0.48168(15) 0.29359(14) 0.0484(5) Uani 1 d .
H34 H 0.7730 0.4559 0.3033 0.053 Uiso 1 calc R
C35 C 0.60500(17) 0.42768(14) 0.29559(13) 0.0429(5) Uani 1 d .
H35 H 0.6102 0.3654 0.3087 0.047 Uiso 1 calc R
C36 C 0.04737(17) 0.00548(12) 0.23601(13) 0.0369(5) Uani 1 d .
C37 C 0.08957(17) -0.01272(12) 0.15156(12) 0.0344(4) Uani 1 d .
C38 C 0.0549(2) -0.08538(13) 0.11598(13) 0.0433(5) Uani 1 d .
H38 H 0.0013 -0.1275 0.1454 0.048 Uiso 1 calc R
C39 C 0.0972(2) -0.09661(15) 0.03960(15) 0.0530(6) Uani 1 d .
H39 H 0.0737 -0.1464 0.0149 0.058 Uiso 1 calc R
C40 C 0.17539(19) -0.03437(13) -0.00227(15) 0.0471(5) Uani 1 d .
H40 H 0.2065 -0.0408 -0.0560 0.052 Uiso 1 calc R
C41 C 0.2070(2) 0.03688(14) 0.03556(14) 0.0479(5) Uani 1 d .
H41 H 0.2605 0.0798 0.0072 0.053 Uiso 1 calc R
C42 C 0.15955(17) 0.12834(12) 0.46639(12) 0.0356(4) Uani 1 d .
C43 C 0.24830(17) 0.17789(12) 0.49902(12) 0.0347(4) Uani 1 d .
C44 C 0.25495(18) 0.17002(14) 0.57359(13) 0.0416(5) Uani 1 d .
H44 H 0.2017 0.1329 0.6091 0.046 Uiso 1 calc R
C45 C 0.3417(2) 0.21790(14) 0.59567(13) 0.0457(5) Uani 1 d .
H45 H 0.3481 0.2147 0.6472 0.050 Uiso 1 calc R
C46 C 0.4184(2) 0.27015(14) 0.54283(14) 0.0476(5) Uani 1 d .
H46 H 0.4792 0.3024 0.5572 0.052 Uiso 1 calc R
C47 C 0.40612(17) 0.27525(14) 0.46860(13) 0.0399(5) Uani 1 d .
H47 H 0.4595 0.3113 0.4321 0.044 Uiso 1 calc R
O17 O 0.15804(14) -0.10406(10) 0.38617(10) 0.0505(4) Uani 1 d .
H17A H 0.1107(19) -0.1470(12) 0.3798(15) 0.056 Uiso 1 d .
C48 C 0.2697(2) -0.10272(16) 0.33169(16) 0.0554(6) Uani 1 d .
H48A H 0.3136 -0.0497 0.3413 0.061 Uiso 1 calc R
H48B H 0.2550 -0.0950 0.2800 0.061 Uiso 1 calc R
C49 C 0.3474(2) -0.18549(16) 0.33241(17) 0.0658(8) Uani 1 d .
H49A H 0.3649 -0.1927 0.3828 0.072 Uiso 1 calc R
H49B H 0.4231 -0.1801 0.2929 0.072 Uiso 1 calc R
H49C H 0.3054 -0.2383 0.3220 0.072 Uiso 1 calc R
O18 O -0.15859(14) 0.11644(11) 0.45333(11) 0.0544(4) Uani 1 d .
H18A H -0.194(2) 0.1055(17) 0.4991(8) 0.060 Uiso 1 d .
C50 C -0.2084(3) 0.20051(16) 0.43702(17) 0.0636(7) Uani 1 d .
H50A H -0.1715 0.2489 0.4596 0.070 Uiso 1 calc R
H50B H -0.2961 0.2028 0.4614 0.070 Uiso 1 calc R
C51 C -0.1895(3) 0.21801(19) 0.35355(17) 0.0723(8) Uani 1 d .
H51A H -0.1091 0.2419 0.3329 0.080 Uiso 1 calc R
H51B H -0.2510 0.2623 0.3449 0.080 Uiso 1 calc R
H51C H -0.1958 0.1614 0.3277 0.080 Uiso 1 calc R
O19 O 0.03399(16) 0.55557(10) 0.06266(11) 0.0581(4) Uani 1 d .
H19A H 0.0256 0.5395 0.0199 0.064 Uiso 1 calc R
C52 C -0.0031(2) 0.64679(17) 0.07458(18) 0.0665(7) Uani 1 d .
H52A H 0.0606 0.6850 0.0438 0.073 Uiso 1 calc R
H52B H -0.0126 0.6611 0.1293 0.073 Uiso 1 calc R
C53 C -0.1192(3) 0.66996(19) 0.05357(18) 0.0718(8) Uani 1 d .
H53A H -0.1146 0.6479 0.0019 0.079 Uiso 1 calc R
H53B H -0.1335 0.7358 0.0547 0.079 Uiso 1 calc R
H53C H -0.1856 0.6414 0.0903 0.079 Uiso 1 calc R
Cl Cl 0.01212(5) 0.72379(3) 0.27885(3) 0.04269(12) Uani 1 d .
O20 O 0.00743(14) 0.75884(10) 0.35352(9) 0.0488(4) Uani 1 d .
O21 O 0.11444(13) 0.75795(10) 0.22658(10) 0.0515(4) Uani 1 d .
O22 O -0.09460(13) 0.74966(9) 0.25438(10) 0.0467(4) Uani 1 d .
O23 O 0.01748(14) 0.62677(9) 0.28182(10) 0.0508(4) Uani 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'
Na Na 0.0362 0.0249 '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'
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
O1 Fe1 O12 100.84(6) . .
O1 Fe1 O4 97.02(5) . .
O12 Fe1 O4 162.13(6) . .
O1 Fe1 O2 95.73(6) . .
O12 Fe1 O2 90.93(6) . .
O4 Fe1 O2 86.69(6) . .
O1 Fe1 O6 96.40(5) . .
O12 Fe1 O6 86.91(6) . .
O4 Fe1 O6 91.71(6) . .
O2 Fe1 O6 167.87(6) . .
O1 Fe1 N1 177.45(5) . .
O12 Fe1 N1 77.59(6) . .
O4 Fe1 N1 84.58(6) . .
O2 Fe1 N1 86.33(6) . .
O6 Fe1 N1 81.55(6) . .
O1 Fe2 O14 101.89(6) . .
O1 Fe2 O10 97.74(6) . .
O14 Fe2 O10 160.28(6) . .
O1 Fe2 O8 92.33(6) . .
O14 Fe2 O8 87.50(6) . .
O10 Fe2 O8 93.58(6) . .
O1 Fe2 O3 95.18(6) . .
O14 Fe2 O3 89.80(6) . .
O10 Fe2 O3 86.59(6) . .
O8 Fe2 O3 172.41(6) . .
O1 Fe2 N2 175.05(5) . .
O14 Fe2 N2 76.91(6) . .
O10 Fe2 N2 83.68(6) . .
O8 Fe2 N2 82.84(6) . .
O3 Fe2 N2 89.64(6) . .
O1 Fe3 O9 93.56(6) . .
O1 Fe3 O7 96.80(5) . .
O9 Fe3 O7 89.06(6) . .
O1 Fe3 O5 95.58(6) . .
O9 Fe3 O5 170.84(5) . .
O7 Fe3 O5 90.50(6) . .
O1 Fe3 O11 98.44(5) . .
O9 Fe3 O11 91.05(6) . .
O7 Fe3 O11 164.72(5) . .
O5 Fe3 O11 86.98(6) . .
O1 Fe3 O16 179.16(5) . .
O9 Fe3 O16 85.89(6) . .
O7 Fe3 O16 82.56(5) . .
O5 Fe3 O16 84.98(6) . .
O11 Fe3 O16 82.21(6) . .
O15 Na O18 80.81(6) 2_556 .
O15 Na O17 77.77(6) 2_556 .
O18 Na O17 157.64(7) . .
O15 Na O13 101.27(6) 2_556 .
O18 Na O13 107.83(6) . .
O17 Na O13 82.77(6) . .
O15 Na O14 133.62(6) 2_556 .
O18 Na O14 94.47(6) . .
O17 Na O14 95.65(6) . .
O13 Na O14 123.67(5) . .
O15 Na O15 81.57(6) 2_556 .
O18 Na O15 83.47(6) . .
O17 Na O15 87.10(6) . .
O13 Na O15 168.61(6) . .
O14 Na O15 52.10(5) . .
O15 Na O12 153.22(6) 2_556 .
O18 Na O12 109.03(6) . .
O17 Na O12 93.08(6) . .
O13 Na O12 52.25(5) . .
O14 Na O12 71.76(5) . .
O15 Na O12 123.51(5) . .
O15 Na Na 42.76(4) 2_556 2_556
O18 Na Na 79.67(5) . 2_556
O17 Na Na 80.28(5) . 2_556
O13 Na Na 142.81(5) . 2_556
O14 Na Na 90.89(5) . 2_556
O15 Na Na 38.81(3) . 2_556
O12 Na Na 160.83(5) . 2_556
Fe2 O1 Fe1 124.16(6) . .
Fe2 O1 Fe3 117.98(6) . .
Fe1 O1 Fe3 117.11(7) . .
C1 O2 Fe1 133.25(13) . .
C1 O3 Fe2 134.72(13) . .
C8 O4 Fe1 131.76(13) . .
C8 O5 Fe3 132.34(12) . .
C15 O6 Fe1 130.59(13) . .
C15 O7 Fe3 134.15(12) . .
C22 O8 Fe2 134.09(15) . .
C22 O9 Fe3 128.97(12) . .
C29 O10 Fe2 130.14(12) . .
C29 O11 Fe3 133.31(12) . .
C36 O12 Fe1 120.48(14) . .
C36 O12 Na 89.53(12) . .
Fe1 O12 Na 149.95(7) . .
C36 O13 Na 93.67(13) . .
C42 O14 Fe2 119.69(13) . .
C42 O14 Na 91.28(11) . .
Fe2 O14 Na 149.02(8) . .
C42 O15 Na 167.68(15) . 2_556
C42 O15 Na 92.08(13) . .
Na O15 Na 98.43(6) 2_556 .
Fe3 O16 H16A 125.1(12) . .
Fe3 O16 H16B 126.4(11) . .
H16A O16 H16B 101(2) . .
C41 N1 C37 119.97(18) . .
C41 N1 Fe1 129.38(14) . .
C37 N1 Fe1 110.55(13) . .
C43 N2 C47 117.05(19) . .
C43 N2 Fe2 113.39(13) . .
C47 N2 Fe2 129.20(14) . .
O2 C1 O3 124.88(16) . .
O2 C1 C2 117.74(18) . .
O3 C1 C2 117.34(18) . .
C3 C2 C7 121.14(19) . .
C3 C2 C1 120.0(2) . .
C7 C2 C1 118.9(2) . .
C2 C3 C4 120.6(2) . .
C2 C3 H3 119.7 . .
C4 C3 H3 119.7 . .
C5 C4 C3 118.1(2) . .
C5 C4 H4 121.0 . .
C3 C4 H4 121.0 . .
C6 C5 C4 120.6(2) . .
C6 C5 H5 119.7 . .
C4 C5 H5 119.7 . .
C5 C6 C7 122.0(2) . .
C5 C6 H6 119.0 . .
C7 C6 H6 119.0 . .
C6 C7 C2 117.5(2) . .
C6 C7 H7 121.2 . .
C2 C7 H7 121.2 . .
O4 C8 O5 124.12(17) . .
O4 C8 C9 118.66(17) . .
O5 C8 C9 117.18(16) . .
C14 C9 C10 118.85(18) . .
C14 C9 C8 120.99(17) . .
C10 C9 C8 119.97(17) . .
C11 C10 C9 119.4(2) . .
C11 C10 H10 120.3 . .
C9 C10 H10 120.3 . .
C10 C11 C12 120.7(2) . .
C10 C11 H11 119.7 . .
C12 C11 H11 119.7 . .
C13 C12 C11 119.2(2) . .
C13 C12 H12 120.4 . .
C11 C12 H12 120.4 . .
C12 C13 C14 121.0(2) . .
C12 C13 H13 119.5 . .
C14 C13 H13 119.5 . .
C13 C14 C9 120.83(19) . .
C13 C14 H14 119.6 . .
C9 C14 H14 119.6 . .
O6 C15 O7 124.84(18) . .
O6 C15 C16 118.44(17) . .
O7 C15 C16 116.72(16) . .
C21 C16 C17 119.22(19) . .
C21 C16 C15 121.43(18) . .
C17 C16 C15 119.34(18) . .
C16 C17 C18 119.7(2) . .
C16 C17 H17 120.2 . .
C18 C17 H17 120.2 . .
C19 C18 C17 120.5(2) . .
C19 C18 H18 119.7 . .
C17 C18 H18 119.7 . .
C18 C19 C20 119.8(2) . .
C18 C19 H19 120.1 . .
C20 C19 H19 120.1 . .
C19 C20 C21 120.6(2) . .
C19 C20 H20 119.7 . .
C21 C20 H20 119.7 . .
C16 C21 C20 120.1(2) . .
C16 C21 H21 120.0 . .
C20 C21 H21 120.0 . .
O8 C22 O9 125.16(19) . .
O8 C22 C23 118.8(2) . .
O9 C22 C23 115.91(17) . .
C24 C23 C28 120.0(2) . .
C24 C23 C22 119.1(2) . .
C28 C23 C22 120.90(19) . .
C23 C24 C25 118.6(2) . .
C23 C24 H24 120.7 . .
C25 C24 H24 120.7 . .
C26 C25 C24 120.1(2) . .
C26 C25 H25 119.9 . .
C24 C25 H25 119.9 . .
C27 C26 C25 120.9(2) . .
C27 C26 H26 119.5 . .
C25 C26 H26 119.5 . .
C26 C27 C28 119.2(2) . .
C26 C27 H27 120.4 . .
C28 C27 H27 120.4 . .
C27 C28 C23 121.1(2) . .
C27 C28 H28 119.4 . .
C23 C28 H28 119.4 . .
O11 C29 O10 125.17(17) . .
O11 C29 C30 117.80(17) . .
O10 C29 C30 117.02(18) . .
C31 C30 C35 119.12(19) . .
C31 C30 C29 120.71(19) . .
C35 C30 C29 120.15(18) . .
C32 C31 C30 119.5(2) . .
C32 C31 H31 120.3 . .
C30 C31 H31 120.3 . .
C31 C32 C33 120.8(2) . .
C31 C32 H32 119.6 . .
C33 C32 H32 119.6 . .
C34 C33 C32 120.0(2) . .
C34 C33 H33 120.0 . .
C32 C33 H33 120.0 . .
C33 C34 C35 120.4(2) . .
C33 C34 H34 119.8 . .
C35 C34 H34 119.8 . .
C34 C35 C30 120.1(2) . .
C34 C35 H35 120.0 . .
C30 C35 H35 120.0 . .
O13 C36 O12 123.5(2) . .
O13 C36 C37 121.79(18) . .
O12 C36 C37 114.73(17) . .
O13 C36 Na 60.83(12) . .
O12 C36 Na 63.49(12) . .
C37 C36 Na 168.81(13) . .
N1 C37 C38 120.3(2) . .
N1 C37 C36 115.64(17) . .
C38 C37 C36 124.06(18) . .
C39 C38 C37 120.2(2) . .
C39 C38 H38 119.9 . .
C37 C38 H38 119.9 . .
C38 C39 C40 119.0(2) . .
C38 C39 H39 120.5 . .
C40 C39 H39 120.5 . .
C41 C40 C39 118.7(2) . .
C41 C40 H40 120.7 . .
C39 C40 H40 120.7 . .
N1 C41 C40 121.8(2) . .
N1 C41 H41 119.1 . .
C40 C41 H41 119.1 . .
O15 C42 O14 124.0(2) . .
O15 C42 C43 119.2(2) . .
O14 C42 C43 116.78(17) . .
O15 C42 Na 62.43(12) . .
O14 C42 Na 62.00(10) . .
C43 C42 Na 174.39(13) . .
N2 C43 C44 124.13(19) . .
N2 C43 C42 112.16(18) . .
C44 C43 C42 123.71(19) . .
C43 C44 C45 117.8(2) . .
C43 C44 H44 121.1 . .
C45 C44 H44 121.1 . .
C46 C45 C44 119.8(2) . .
C46 C45 H45 120.1 . .
C44 C45 H45 120.1 . .
C45 C46 C47 119.2(2) . .
C45 C46 H46 120.4 . .
C47 C46 H46 120.4 . .
N2 C47 C46 121.9(2) . .
N2 C47 H47 119.0 . .
C46 C47 H47 119.0 . .
C48 O17 Na 120.91(13) . .
C48 O17 H17A 114.8(15) . .
Na O17 H17A 97.9(13) . .
O17 C48 C49 113.9(2) . .
O17 C48 H48A 108.8 . .
C49 C48 H48A 108.8 . .
O17 C48 H48B 108.8 . .
C49 C48 H48B 108.8 . .
H48A C48 H48B 107.7 . .
C48 C49 H49A 109.5 . .
C48 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
C48 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
C50 O18 Na 136.69(16) . .
C50 O18 H18A 104.5(17) . .
Na O18 H18A 117.3(17) . .
O18 C50 C51 112.7(2) . .
O18 C50 H50A 109.0 . .
C51 C50 H50A 109.0 . .
O18 C50 H50B 109.0 . .
C51 C50 H50B 109.0 . .
H50A C50 H50B 107.8 . .
C50 C51 H51A 109.5 . .
C50 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C50 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
C52 O19 H19A 109.5 . .
O19 C52 C53 113.2(2) . .
O19 C52 H52A 108.9 . .
C53 C52 H52A 108.9 . .
O19 C52 H52B 108.9 . .
C53 C52 H52B 108.9 . .
H52A C52 H52B 107.8 . .
C52 C53 H53A 109.5 . .
C52 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
C52 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
O21 Cl O22 109.74(10) . .
O21 Cl O23 111.57(9) . .
O22 Cl O23 106.45(10) . .
O21 Cl O20 108.16(11) . .
O22 Cl O20 111.44(9) . .
O23 Cl O20 109.51(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O1 1.9170(13) .
Fe1 O12 1.9776(14) .
Fe1 O4 2.0149(14) .
Fe1 O2 2.0238(14) .
Fe1 O6 2.0328(13) .
Fe1 N1 2.2034(16) .
Fe2 O1 1.8972(14) .
Fe2 O14 1.9948(14) .
Fe2 O10 2.0026(14) .
Fe2 O8 2.0095(14) .
Fe2 O3 2.0223(14) .
Fe2 N2 2.1852(17) .
Fe3 O1 1.9330(12) .
Fe3 O9 1.9778(15) .
Fe3 O7 1.9986(14) .
Fe3 O5 2.0007(15) .
Fe3 O11 2.0187(14) .
Fe3 O16 2.0981(13) .
Na O15 2.3436(16) 2_556
Na O18 2.3550(17) .
Na O17 2.4488(16) .
Na O13 2.4895(18) .
Na O14 2.5277(15) .
Na O15 2.5389(18) .
Na O12 2.5460(17) .
Na Na 3.6990(17) 2_556
O2 C1 1.253(2) .
O3 C1 1.258(2) .
O4 C8 1.260(2) .
O5 C8 1.265(2) .
O6 C15 1.252(2) .
O7 C15 1.262(2) .
O8 C22 1.257(2) .
O9 C22 1.274(3) .
O10 C29 1.256(2) .
O11 C29 1.248(2) .
O12 C36 1.291(2) .
O13 C36 1.227(2) .
O14 C42 1.287(3) .
O15 C42 1.232(2) .
O15 Na 2.3436(16) 2_556
O16 H16A 0.96(2) .
O16 H16B 0.99(2) .
N1 C41 1.323(3) .
N1 C37 1.343(2) .
N2 C43 1.346(2) .
N2 C47 1.362(2) .
C1 C2 1.492(2) .
C2 C3 1.363(3) .
C2 C7 1.403(3) .
C3 C4 1.412(3) .
C3 H3 0.9500 .
C4 C5 1.386(4) .
C4 H4 0.9500 .
C5 C6 1.368(3) .
C5 H5 0.9500 .
C6 C7 1.384(3) .
C6 H6 0.9500 .
C7 H7 0.9500 .
C8 C9 1.484(3) .
C9 C14 1.382(3) .
C9 C10 1.398(3) .
C10 C11 1.386(3) .
C10 H10 0.9500 .
C11 C12 1.388(3) .
C11 H11 0.9500 .
C12 C13 1.363(3) .
C12 H12 0.9500 .
C13 C14 1.369(3) .
C13 H13 0.9500 .
C14 H14 0.9500 .
C15 C16 1.491(3) .
C16 C21 1.389(3) .
C16 C17 1.392(3) .
C17 C18 1.402(3) .
C17 H17 0.9500 .
C18 C19 1.367(3) .
C18 H18 0.9500 .
C19 C20 1.375(3) .
C19 H19 0.9500 .
C20 C21 1.389(3) .
C20 H20 0.9500 .
C21 H21 0.9500 .
C22 C23 1.494(3) .
C23 C24 1.376(3) .
C23 C28 1.381(3) .
C24 C25 1.399(3) .
C24 H24 0.9500 .
C25 C26 1.380(3) .
C25 H25 0.9500 .
C26 C27 1.357(3) .
C26 H26 0.9500 .
C27 C28 1.375(3) .
C27 H27 0.9500 .
C28 H28 0.9500 .
C29 C30 1.493(2) .
C30 C31 1.403(3) .
C30 C35 1.410(3) .
C31 C32 1.374(3) .
C31 H31 0.9500 .
C32 C33 1.392(3) .
C32 H32 0.9500 .
C33 C34 1.373(3) .
C33 H33 0.9500 .
C34 C35 1.376(3) .
C34 H34 0.9500 .
C35 H35 0.9500 .
C36 C37 1.503(3) .
C37 C38 1.383(3) .
C38 C39 1.351(3) .
C38 H38 0.9500 .
C39 C40 1.387(3) .
C39 H39 0.9500 .
C40 C41 1.375(3) .
C40 H40 0.9500 .
C41 H41 0.9500 .
C42 C43 1.514(3) .
C43 C44 1.366(3) .
C44 C45 1.383(3) .
C44 H44 0.9500 .
C45 C46 1.373(3) .
C45 H45 0.9500 .
C46 C47 1.379(3) .
C46 H46 0.9500 .
C47 H47 0.9500 .
O17 C48 1.405(3) .
O17 H17A 0.88(2) .
C48 C49 1.484(3) .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
O18 C50 1.402(3) .
O18 H18A 0.84(2) .
C50 C51 1.483(4) .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
O19 C52 1.402(3) .
O19 H19A 0.8400 .
C52 C53 1.494(4) .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
Cl O21 1.4122(15) .
Cl O22 1.4333(16) .
Cl O23 1.4345(15) .
Cl O20 1.4387(16) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O16 H16A O19 0.96(2) 1.82(2) 2.766(2) 167(2) .
O16 H16B O23 0.99(2) 1.83(2) 2.750(2) 153(2) .
O17 H17A O20 0.88(2) 2.00(2) 2.878(2) 174(2) 1_545
O18 H18A O17 0.84(2) 2.20(2) 2.894(3) 140(2) 2_556
O19 H19A O19 0.84 2.31 3.088(4) 154.8 2_565
