#------------------------------------------------------------------------------
#$Date: 2016-06-20 12:08:03 +0300 (Mon, 20 Jun 2016) $
#$Revision: 183806 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/34/4313486.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_4313486
loop_
_publ_author_name
'Wen-Feng Liaw'
'Wen-Ting Tsai'
'Hung-Bin Gau'
'Chien-Ming Lee'
'Shin-Yuan Chou'
'Wen-Yuan Chen'
'Gene-Hsiang Lee'
_publ_section_title
;
 Dinuclear Iron(II)-Cyanocarbonyl Complexes Linked by Two/Three Bridging
 Ethylthiolates: Relevance to the Active Site of [Fe] Hydrogenases
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2783
_journal_page_last               2788
_journal_paper_doi               10.1021/ic0261225
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C14 H25 Fe2 N2 Na O7 S3'
_chemical_formula_weight         564.23
_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'
_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                 99.0553(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.5187(5)
_cell_length_b                   18.2710(8)
_cell_length_c                   28.4457(14)
_cell_measurement_reflns_used    3465
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.33
_cell_volume                     4885.5(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_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      150(1)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART1000 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  0.0595
_diffrn_reflns_av_sigmaI/netI    0.1403
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            30821
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.33
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.496
_exptl_absorpt_correction_T_max  0.8014
_exptl_absorpt_correction_T_min  0.6142
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'deep brown'
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2320
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.058
_refine_diff_density_min         -0.764
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.837
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         11187
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.867
_refine_ls_R_factor_all          0.0894
_refine_ls_R_factor_gt           0.0453
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0117P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0717
_refine_ls_wR_factor_ref         0.0761
_reflns_number_gt                5721
_reflns_number_total             11187
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0261225si20030213_075732_2.cif
_cod_data_source_block           ic8845
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4313486
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_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 0.24584(6) 0.18536(3) 0.45304(2) 0.02887(16) Uani 1 1 d . . .
Fe2 Fe -0.07816(6) 0.20664(3) 0.42963(2) 0.02936(16) Uani 1 1 d . . .
Fe3 Fe 0.34716(6) 0.51363(3) 0.26002(2) 0.02472(15) Uani 1 1 d . . .
Fe4 Fe 0.65969(6) 0.54943(3) 0.25233(2) 0.02763(16) Uani 1 1 d . . .
Na1 Na 0.38819(15) 0.51797(8) 0.44173(6) 0.0303(4) Uani 1 1 d . . .
Na2 Na 0.05557(15) 0.52257(8) 0.40460(6) 0.0317(4) Uani 1 1 d . . .
S1 S 0.10927(10) 0.28109(5) 0.41715(4) 0.0269(3) Uani 1 1 d . . .
S2 S 0.07340(11) 0.11930(5) 0.40476(4) 0.0330(3) Uani 1 1 d . . .
S3 S 0.06962(11) 0.18479(6) 0.50118(4) 0.0311(3) Uani 1 1 d . . .
S4 S 0.49962(10) 0.60435(5) 0.29479(4) 0.0246(3) Uani 1 1 d . . .
S5 S 0.45574(10) 0.54498(6) 0.19540(4) 0.0278(3) Uani 1 1 d . . .
S6 S 0.55403(10) 0.44447(5) 0.27579(4) 0.0274(3) Uani 1 1 d . . .
C1 C 0.3580(4) 0.2547(2) 0.49281(15) 0.0283(11) Uani 1 1 d . . .
C2 C 0.3678(4) 0.1864(2) 0.41134(16) 0.0328(11) Uani 1 1 d . . .
C3 C 0.3279(4) 0.1092(2) 0.48419(17) 0.0350(12) Uani 1 1 d . . .
C4 C -0.1648(4) 0.2927(2) 0.45064(15) 0.0312(11) Uani 1 1 d . . .
C5 C -0.2062(5) 0.1464(2) 0.44721(17) 0.0397(12) Uani 1 1 d . . .
C6 C -0.1744(4) 0.2143(2) 0.37096(18) 0.0340(12) Uani 1 1 d . . .
C7 C 0.1162(4) 0.2859(2) 0.35344(14) 0.0348(11) Uani 1 1 d . . .
H7A H 0.2151 0.2958 0.3485 0.042 Uiso 1 1 calc R . .
H7B H 0.0868 0.2382 0.3385 0.042 Uiso 1 1 calc R . .
C8 C 0.0188(4) 0.3459(2) 0.32980(16) 0.0448(13) Uani 1 1 d . . .
H8A H 0.0243 0.3474 0.2957 0.067 Uiso 1 1 calc R . .
H8B H 0.0487 0.3932 0.3442 0.067 Uiso 1 1 calc R . .
H8C H -0.0794 0.3357 0.3342 0.067 Uiso 1 1 calc R . .
C9 C 0.0479(4) 0.0297(2) 0.43177(17) 0.0437(13) Uani 1 1 d . . .
H9A H 0.1376 0.0014 0.4351 0.052 Uiso 1 1 calc R . .
H9B H 0.0224 0.0368 0.4639 0.052 Uiso 1 1 calc R . .
C10 C -0.0697(5) -0.0125(2) 0.40081(19) 0.0634(16) Uani 1 1 d . . .
H10A H -0.0833 -0.0598 0.4156 0.095 Uiso 1 1 calc R . .
H10B H -0.0431 -0.0204 0.3693 0.095 Uiso 1 1 calc R . .
H10C H -0.1583 0.0157 0.3975 0.095 Uiso 1 1 calc R . .
C11 C 0.0819(4) 0.2635(2) 0.54087(15) 0.0326(11) Uani 1 1 d . . .
H11A H 0.1217 0.3057 0.5255 0.039 Uiso 1 1 calc R . .
H11B H -0.0145 0.2771 0.5468 0.039 Uiso 1 1 calc R . .
C12 C 0.1754(5) 0.2471(2) 0.58785(15) 0.0465(13) Uani 1 1 d . . .
H12A H 0.1808 0.2904 0.6083 0.070 Uiso 1 1 calc R . .
H12B H 0.2710 0.2339 0.5821 0.070 Uiso 1 1 calc R . .
H12C H 0.1347 0.2062 0.6035 0.070 Uiso 1 1 calc R . .
C13 C 0.2916(4) 0.5001(2) 0.32155(16) 0.0253(10) Uani 1 1 d . . .
C14 C 0.2545(4) 0.4355(2) 0.23475(15) 0.0315(11) Uani 1 1 d . . .
C15 C 0.1967(4) 0.5713(2) 0.24187(16) 0.0330(11) Uani 1 1 d . . .
C16 C 0.8028(4) 0.5533(2) 0.30732(16) 0.0300(11) Uani 1 1 d . . .
C17 C 0.7750(4) 0.4963(2) 0.22267(16) 0.0392(12) Uani 1 1 d . . .
C18 C 0.7199(4) 0.6333(2) 0.23216(16) 0.0370(12) Uani 1 1 d . . .
C19 C 0.4495(4) 0.69399(19) 0.26911(15) 0.0351(11) Uani 1 1 d . . .
H19A H 0.4615 0.6944 0.2352 0.042 Uiso 1 1 calc R . .
H19B H 0.3481 0.7036 0.2709 0.042 Uiso 1 1 calc R . .
C20 C 0.5414(4) 0.7540(2) 0.29577(17) 0.0463(13) Uani 1 1 d . . .
H20A H 0.5137 0.8016 0.2814 0.070 Uiso 1 1 calc R . .
H20B H 0.6417 0.7445 0.2939 0.070 Uiso 1 1 calc R . .
H20C H 0.5278 0.7543 0.3292 0.070 Uiso 1 1 calc R . .
C21 C 0.4686(4) 0.4665(2) 0.15647(15) 0.0358(11) Uani 1 1 d . . .
H21A H 0.5223 0.4267 0.1749 0.043 Uiso 1 1 calc R . .
H21B H 0.3721 0.4481 0.1441 0.043 Uiso 1 1 calc R . .
C22 C 0.5433(5) 0.4883(2) 0.11523(16) 0.0533(14) Uani 1 1 d . . .
H22A H 0.5489 0.4458 0.0945 0.080 Uiso 1 1 calc R . .
H22B H 0.6396 0.5055 0.1275 0.080 Uiso 1 1 calc R . .
H22C H 0.4898 0.5275 0.0970 0.080 Uiso 1 1 calc R . .
C23 C 0.6020(4) 0.4243(2) 0.33902(14) 0.0291(10) Uani 1 1 d . . .
H23A H 0.7059 0.4164 0.3468 0.035 Uiso 1 1 calc R . .
H23B H 0.5764 0.4663 0.3580 0.035 Uiso 1 1 calc R . .
C24 C 0.5238(4) 0.3561(2) 0.35135(15) 0.0373(12) Uani 1 1 d . . .
H24A H 0.5495 0.3456 0.3854 0.056 Uiso 1 1 calc R . .
H24B H 0.5506 0.3146 0.3329 0.056 Uiso 1 1 calc R . .
H24C H 0.4209 0.3642 0.3437 0.056 Uiso 1 1 calc R . .
O1 O 0.4453(3) 0.18799(16) 0.38478(12) 0.0487(9) Uani 1 1 d . . .
O2 O 0.3801(3) 0.05878(17) 0.50467(12) 0.0568(10) Uani 1 1 d . . .
O3 O -0.2878(3) 0.10764(18) 0.45948(13) 0.0677(11) Uani 1 1 d . . .
O4 O -0.2370(3) 0.21669(17) 0.33325(12) 0.0479(9) Uani 1 1 d . . .
O5 O 0.1955(3) 0.38437(16) 0.21844(12) 0.0515(10) Uani 1 1 d . . .
O6 O 0.0984(3) 0.60582(15) 0.22963(11) 0.0447(9) Uani 1 1 d . . .
O7 O 0.8512(3) 0.46176(17) 0.20441(12) 0.0605(11) Uani 1 1 d . . .
O8 O 0.7616(3) 0.68838(18) 0.22004(12) 0.0595(11) Uani 1 1 d . . .
O9 O 0.1890(3) 0.44897(13) 0.46267(10) 0.0328(7) Uani 1 1 d . . .
H9 H 0.1752 0.4484 0.4826 0.049 Uiso 1 1 d . . .
H9' H 0.1735 0.3964 0.4678 0.049 Uiso 1 1 d . . .
O10 O 0.2088(3) 0.61271(14) 0.43880(10) 0.0396(8) Uani 1 1 d . . .
H10 H 0.2028 0.6305 0.4741 0.059 Uiso 1 1 d . . .
H10' H 0.2110 0.6377 0.4282 0.059 Uiso 1 1 d . . .
O11 O 0.5360(3) 0.42551(13) 0.47727(10) 0.0343(8) Uani 1 1 d . . .
H11 H 0.6055 0.4077 0.4694 0.051 Uiso 1 1 d . . .
H11' H 0.4924 0.3921 0.4886 0.051 Uiso 1 1 d . . .
O12 O 0.5819(3) 0.58413(13) 0.41517(9) 0.0310(7) Uani 1 1 d . . .
H12 H 0.5747 0.5980 0.3848 0.046 Uiso 1 1 d . . .
H12' H 0.5801 0.6250 0.4390 0.046 Uiso 1 1 d . . .
O13 O -0.1482(3) 0.50639(14) 0.44590(10) 0.0360(8) Uani 1 1 d . . .
H13 H -0.1586 0.4627 0.4470 0.054 Uiso 1 1 d . . .
H13' H -0.2159 0.5265 0.4342 0.054 Uiso 1 1 d . . .
N1 N 0.4161(4) 0.29943(18) 0.51673(13) 0.0393(10) Uani 1 1 d . . .
N2 N -0.2095(3) 0.34818(19) 0.46114(13) 0.0367(10) Uani 1 1 d . . .
N3 N 0.2600(3) 0.49576(18) 0.35878(13) 0.0311(9) Uani 1 1 d . . .
N4 N 0.8886(4) 0.5555(2) 0.34042(14) 0.0433(10) Uani 1 1 d . . .
O14 O 0.1930(6) 0.7354(2) 0.38336(16) 0.1203(19) Uani 1 1 d D . .
C25 C 0.2903(6) 0.8170(3) 0.4400(2) 0.112(3) Uani 1 1 d D . .
H25A H 0.3619 0.8556 0.4468 0.168 Uiso 1 1 calc R . .
H25B H 0.3147 0.7762 0.4621 0.168 Uiso 1 1 calc R . .
H25C H 0.1967 0.8364 0.4437 0.168 Uiso 1 1 calc R . .
C26 C 0.2866(8) 0.7919(4) 0.3926(2) 0.140(4) Uani 1 1 d D . .
H26A H 0.2576 0.8324 0.3701 0.168 Uiso 1 1 calc R . .
H26B H 0.3827 0.7755 0.3881 0.168 Uiso 1 1 calc R . .
C27 C 0.1407(8) 0.7082(3) 0.3380(2) 0.110(3) Uani 1 1 d D . .
H27A H 0.0606 0.6742 0.3396 0.132 Uiso 1 1 calc R . .
H27B H 0.2163 0.6814 0.3250 0.132 Uiso 1 1 calc R . .
C28 C 0.0940(8) 0.7688(4) 0.3087(3) 0.165(3) Uiso 1 1 d D . .
H28A H 0.0491 0.7513 0.2773 0.248 Uiso 1 1 calc R . .
H28B H 0.1756 0.7998 0.3051 0.248 Uiso 1 1 calc R . .
H28C H 0.0249 0.7972 0.3233 0.248 Uiso 1 1 calc R . .
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'
S S 0.1246 0.1234 '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
_geom_angle_publ_flag
C3 Fe1 C2 93.38(19) . . ?
C3 Fe1 C1 93.64(19) . . ?
C2 Fe1 C1 91.45(18) . . ?
C3 Fe1 S2 95.93(14) . . ?
C2 Fe1 S2 94.94(14) . . ?
C1 Fe1 S2 168.15(12) . . ?
C3 Fe1 S1 171.63(14) . . ?
C2 Fe1 S1 94.47(14) . . ?
C1 Fe1 S1 89.03(13) . . ?
S2 Fe1 S1 80.53(4) . . ?
C3 Fe1 S3 90.23(14) . . ?
C2 Fe1 S3 174.54(14) . . ?
C1 Fe1 S3 92.41(12) . . ?
S2 Fe1 S3 80.61(4) . . ?
S1 Fe1 S3 81.73(4) . . ?
C5 Fe2 C6 92.2(2) . . ?
C5 Fe2 C4 94.18(18) . . ?
C6 Fe2 C4 92.56(18) . . ?
C5 Fe2 S1 171.64(16) . . ?
C6 Fe2 S1 96.04(14) . . ?
C4 Fe2 S1 86.85(11) . . ?
C5 Fe2 S3 89.69(15) . . ?
C6 Fe2 S3 171.38(13) . . ?
C4 Fe2 S3 95.68(13) . . ?
S1 Fe2 S3 81.96(4) . . ?
C5 Fe2 S2 98.42(14) . . ?
C6 Fe2 S2 91.20(13) . . ?
C4 Fe2 S2 166.69(12) . . ?
S1 Fe2 S2 80.06(4) . . ?
S3 Fe2 S2 80.20(4) . . ?
C14 Fe3 C15 91.85(18) . . ?
C14 Fe3 C13 94.30(18) . . ?
C15 Fe3 C13 90.94(18) . . ?
C14 Fe3 S5 97.65(14) . . ?
C15 Fe3 S5 93.57(14) . . ?
C13 Fe3 S5 167.08(12) . . ?
C14 Fe3 S4 171.08(13) . . ?
C15 Fe3 S4 96.97(13) . . ?
C13 Fe3 S4 86.97(12) . . ?
S5 Fe3 S4 80.47(4) . . ?
C14 Fe3 S6 89.60(13) . . ?
C15 Fe3 S6 173.03(14) . . ?
C13 Fe3 S6 95.75(12) . . ?
S5 Fe3 S6 79.48(4) . . ?
S4 Fe3 S6 81.49(4) . . ?
C18 Fe4 C17 93.64(19) . . ?
C18 Fe4 C16 90.42(19) . . ?
C17 Fe4 C16 89.72(19) . . ?
C18 Fe4 S6 173.28(14) . . ?
C17 Fe4 S6 90.76(14) . . ?
C16 Fe4 S6 94.67(12) . . ?
C18 Fe4 S4 93.86(14) . . ?
C17 Fe4 S4 172.49(15) . . ?
C16 Fe4 S4 89.99(12) . . ?
S6 Fe4 S4 81.79(4) . . ?
C18 Fe4 S5 94.73(15) . . ?
C17 Fe4 S5 99.24(15) . . ?
C16 Fe4 S5 169.34(12) . . ?
S6 Fe4 S5 79.55(4) . . ?
S4 Fe4 S5 80.37(4) . . ?
O11 Na1 O12 93.43(10) . . ?
O11 Na1 O10 155.31(12) . . ?
O12 Na1 O10 101.50(10) . . ?
O11 Na1 O9 87.63(10) . . ?
O12 Na1 O9 176.03(12) . . ?
O10 Na1 O9 78.83(9) . . ?
O11 Na1 N3 117.52(12) . . ?
O12 Na1 N3 93.94(11) . . ?
O10 Na1 N3 81.25(11) . . ?
O9 Na1 N3 82.18(11) . . ?
O11 Na1 O11 80.44(10) . 3_666 ?
O12 Na1 O11 87.61(10) . 3_666 ?
O10 Na1 O11 80.66(10) . 3_666 ?
O9 Na1 O11 96.34(10) . 3_666 ?
N3 Na1 O11 161.78(11) . 3_666 ?
O11 Na1 Na2 131.83(9) . . ?
O12 Na1 Na2 130.58(9) . . ?
O10 Na1 Na2 46.37(7) . . ?
O9 Na1 Na2 47.11(7) . . ?
N3 Na1 Na2 51.75(8) . . ?
O11 Na1 Na2 114.78(8) 3_666 . ?
O11 Na1 Na1 42.21(7) . 3_666 ?
O12 Na1 Na1 90.53(8) . 3_666 ?
O10 Na1 Na1 117.36(10) . 3_666 ?
O9 Na1 Na1 92.83(9) . 3_666 ?
N3 Na1 Na1 159.57(11) . 3_666 ?
O11 Na1 Na1 38.23(6) 3_666 3_666 ?
Na2 Na1 Na1 134.76(7) . 3_666 ?
N4 Na2 O10 117.29(13) 1_455 . ?
N4 Na2 O9 159.79(13) 1_455 . ?
O10 Na2 O9 82.88(11) . . ?
N4 Na2 O13 84.94(11) 1_455 . ?
O10 Na2 O13 112.39(11) . . ?
O9 Na2 O13 88.55(10) . . ?
N4 Na2 N3 97.56(13) 1_455 . ?
O10 Na2 N3 82.55(11) . . ?
O9 Na2 N3 82.98(11) . . ?
O13 Na2 N3 161.84(12) . . ?
N4 Na2 Na1 142.87(11) 1_455 . ?
O10 Na2 Na1 49.37(7) . . ?
O9 Na2 Na1 49.40(7) . . ?
O13 Na2 Na1 131.55(9) . . ?
N3 Na2 Na1 50.59(9) . . ?
C7 S1 Fe2 109.23(13) . . ?
C7 S1 Fe1 111.60(14) . . ?
Fe2 S1 Fe1 83.19(4) . . ?
C9 S2 Fe1 110.18(15) . . ?
C9 S2 Fe2 110.68(14) . . ?
Fe1 S2 Fe2 82.98(4) . . ?
C11 S3 Fe2 112.27(14) . . ?
C11 S3 Fe1 112.30(13) . . ?
Fe2 S3 Fe1 82.91(4) . . ?
C19 S4 Fe4 109.37(14) . . ?
C19 S4 Fe3 111.34(14) . . ?
Fe4 S4 Fe3 83.50(4) . . ?
C21 S5 Fe3 111.56(14) . . ?
C21 S5 Fe4 108.73(14) . . ?
Fe3 S5 Fe4 83.33(4) . . ?
C23 S6 Fe4 113.57(13) . . ?
C23 S6 Fe3 111.93(13) . . ?
Fe4 S6 Fe3 83.52(4) . . ?
N1 C1 Fe1 174.7(4) . . ?
O1 C2 Fe1 179.1(4) . . ?
O2 C3 Fe1 179.2(4) . . ?
N2 C4 Fe2 174.0(4) . . ?
O3 C5 Fe2 178.7(5) . . ?
O4 C6 Fe2 177.6(4) . . ?
C8 C7 S1 111.0(3) . . ?
C10 C9 S2 110.0(3) . . ?
C12 C11 S3 111.2(3) . . ?
N3 C13 Fe3 176.4(4) . . ?
O5 C14 Fe3 179.3(4) . . ?
O6 C15 Fe3 177.6(4) . . ?
N4 C16 Fe4 179.8(5) . . ?
O7 C17 Fe4 178.6(4) . . ?
O8 C18 Fe4 178.3(4) . . ?
C20 C19 S4 110.6(3) . . ?
C22 C21 S5 110.3(3) . . ?
C24 C23 S6 109.7(3) . . ?
Na2 O9 Na1 83.49(9) . . ?
Na2 O10 Na1 84.26(10) . . ?
Na1 O11 Na1 99.56(10) . 3_666 ?
C13 N3 Na1 134.1(3) . . ?
C13 N3 Na2 142.1(3) . . ?
Na1 N3 Na2 77.65(11) . . ?
C16 N4 Na2 162.9(4) . 1_655 ?
C26 O14 C27 125.1(5) . . ?
O14 C26 C25 110.3(5) . . ?
O14 C27 C28 107.4(6) . . ?
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 C3 1.765(5) . ?
Fe1 C2 1.786(5) . ?
Fe1 C1 1.909(4) . ?
Fe1 S2 2.3082(12) . ?
Fe1 S1 2.3182(12) . ?
Fe1 S3 2.3264(12) . ?
Fe2 C5 1.771(5) . ?
Fe2 C6 1.778(5) . ?
Fe2 C4 1.915(4) . ?
Fe2 S1 2.3148(11) . ?
Fe2 S3 2.3194(13) . ?
Fe2 S2 2.3345(12) . ?
Fe3 C14 1.770(4) . ?
Fe3 C15 1.787(4) . ?
Fe3 C13 1.922(4) . ?
Fe3 S5 2.3181(12) . ?
Fe3 S4 2.3196(11) . ?
Fe3 S6 2.3232(11) . ?
Fe4 C18 1.764(5) . ?
Fe4 C17 1.775(5) . ?
Fe4 C16 1.907(5) . ?
Fe4 S6 2.3122(11) . ?
Fe4 S4 2.3166(11) . ?
Fe4 S5 2.3257(12) . ?
Na1 O11 2.326(3) . ?
Na1 O12 2.422(3) . ?
Na1 O10 2.423(3) . ?
Na1 O9 2.428(3) . ?
Na1 N3 2.513(4) . ?
Na1 O11 2.525(3) 3_666 ?
Na1 Na2 3.177(2) . ?
Na1 Na1 3.706(3) 3_666 ?
Na2 N4 2.304(4) 1_455 ?
Na2 O10 2.311(3) . ?
Na2 O9 2.343(3) . ?
Na2 O13 2.438(3) . ?
Na2 N3 2.554(3) . ?
S1 C7 1.826(4) . ?
S2 C9 1.841(4) . ?
S3 C11 1.821(4) . ?
S4 C19 1.826(4) . ?
S5 C21 1.827(4) . ?
S6 C23 1.822(4) . ?
C1 N1 1.149(5) . ?
C2 O1 1.136(4) . ?
C3 O2 1.159(5) . ?
C4 N2 1.156(4) . ?
C5 O3 1.146(4) . ?
C6 O4 1.143(5) . ?
C7 C8 1.522(5) . ?
C9 C10 1.520(5) . ?
C11 C12 1.515(5) . ?
C13 N3 1.148(5) . ?
C14 O5 1.150(4) . ?
C15 O6 1.137(4) . ?
C16 N4 1.146(5) . ?
C17 O7 1.146(4) . ?
C18 O8 1.154(4) . ?
C19 C20 1.527(5) . ?
C21 C22 1.517(5) . ?
C23 C24 1.520(5) . ?
O11 Na1 2.525(3) 3_666 ?
N4 Na2 2.304(4) 1_655 ?
O14 C26 1.362(6) . ?
O14 C27 1.399(6) . ?
C25 C26 1.418(6) . ?
C27 C28 1.415(6) . ?
