#------------------------------------------------------------------------------
#$Date: 2023-09-07 08:44:46 +0300 (Thu, 07 Sep 2023) $
#$Revision: 286259 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/23/4342375.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_4342375
loop_
_publ_author_name
'Benmansour, Samia'
'Delgado, Esther'
'Gómez-García, Carlos J'
'Hernández, Diego'
'Hernández, Elisa'
'Martin, Avelino'
'Perles, Josefina'
'Zamora, Félix'
_publ_section_title
;
 Coordination Polymers Based on Diiron Tetrakis(dithiolato) Bridged by
 Alkali Metals, Electrical Bistability around Room Temperature, and Strong
 Antiferromagnetic Coupling.
;
_journal_issue                   5
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2243
_journal_paper_doi               10.1021/ic502789v
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C32 H24 Cl8 Fe2 Na2 O4 S8'
_chemical_formula_weight         1170.28
_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                98.708(6)
_cell_angle_beta                 101.342(6)
_cell_angle_gamma                97.664(6)
_cell_formula_units_Z            2
_cell_length_a                   9.2449(7)
_cell_length_b                   12.2060(9)
_cell_length_c                   19.7913(12)
_cell_measurement_reflns_used    6947
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.9735
_cell_measurement_theta_min      3.1970
_cell_volume                     2133.6(3)
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
'SuperNova,Single source at offset),Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0848
_diffrn_reflns_av_sigmaI/netI    0.0762
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            23124
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.20
_exptl_absorpt_coefficient_mu    1.632
_exptl_absorpt_correction_T_max  0.7689
_exptl_absorpt_correction_T_min  0.7362
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.822
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1172
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         2.063
_refine_diff_density_min         -1.271
_refine_diff_density_rms         0.276
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.249
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         7515
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.249
_refine_ls_R_factor_all          0.2212
_refine_ls_R_factor_gt           0.1815
_refine_ls_shift/su_max          0.039
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0640P)²+260.8416P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4515
_refine_ls_wR_factor_ref         0.4673
_reflns_number_gt                4064
_reflns_number_total             7515
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502789v_si_002.cif
_cod_data_source_block           5'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 4342370--4342375.cif.

2023-09-06
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C16 H12 Cl4 Fe Na O2 S4'
_cod_original_formula_weight         585.14
_cod_original_formula_units_Z            4
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4342375
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
Fe1 Fe 1.0242(4) 0.3809(3) 0.46879(17) 0.0213(8) Uani 1 1 d .
S1 S 0.8464(7) 0.2806(6) 0.5036(3) 0.0236(14) Uani 1 1 d .
S2 S 1.1620(7) 0.2487(6) 0.4839(3) 0.0256(14) Uani 1 1 d .
S11 S 0.8496(7) 0.4758(5) 0.4242(3) 0.0225(13) Uani 1 1 d .
S12 S 1.1652(7) 0.4375(5) 0.3981(3) 0.0236(13) Uani 1 1 d .
C1 C 0.934(3) 0.185(2) 0.5459(13) 0.029(6) Uani 1 1 d .
C2 C 1.083(3) 0.171(2) 0.5394(13) 0.026(6) Uiso 1 1 d .
C3 C 1.151(3) 0.095(2) 0.5714(12) 0.023(5) Uani 1 1 d .
C4 C 1.089(3) 0.031(2) 0.6147(13) 0.026(6) Uani 1 1 d .
H4 H 1.1423 -0.0183 0.6385 0.031 Uiso 1 1 calc R
C5 C 0.941(3) 0.046(2) 0.6206(14) 0.030(6) Uani 1 1 d .
H5 H 0.8902 0.0011 0.6469 0.036 Uiso 1 1 calc R
C6 C 0.872(3) 0.122(2) 0.5892(14) 0.029(6) Uani 1 1 d .
C11 C 0.921(2) 0.536(2) 0.3589(12) 0.018(5) Uani 1 1 d .
C12 C 1.067(3) 0.523(2) 0.3510(13) 0.027(6) Uani 1 1 d .
C13 C 1.120(3) 0.577(2) 0.3026(13) 0.026(6) Uani 1 1 d .
C14 C 1.040(3) 0.640(2) 0.2628(13) 0.024(5) Uani 1 1 d .
H14 H 1.0840 0.6782 0.2316 0.029 Uiso 1 1 calc R
C15 C 0.894(3) 0.649(2) 0.2675(13) 0.024(5) Uani 1 1 d .
H15 H 0.8353 0.6896 0.2385 0.029 Uiso 1 1 calc R
C16 C 0.839(3) 0.596(2) 0.3167(12) 0.024(5) Uani 1 1 d .
Cl3 Cl 1.3320(7) 0.0774(6) 0.5629(4) 0.0343(16) Uani 1 1 d .
Cl6 Cl 0.6903(7) 0.1361(6) 0.5987(4) 0.0337(16) Uani 1 1 d .
Cl13 Cl 1.3029(7) 0.5699(5) 0.2918(3) 0.0278(14) Uani 1 1 d .
Cl16 Cl 0.6560(7) 0.6125(5) 0.3251(3) 0.0278(14) Uani 1 1 d .
Na1 Na 0.4953(13) 0.4632(10) 0.4108(6) 0.038(3) Uani 1 1 d .
O1 O 0.458(2) 0.3130(16) 0.3180(11) 0.040(5) Uani 1 1 d .
O10 O 0.488(2) 0.6245(17) 0.4894(10) 0.039(5) Uani 1 1 d .
C101 C 0.378(3) 0.206(2) 0.3274(16) 0.035(7) Uani 1 1 d .
H10A H 0.3091 0.1663 0.2831 0.042 Uiso 1 1 calc R
H10B H 0.3197 0.2188 0.3640 0.042 Uiso 1 1 calc R
C102 C 0.500(3) 0.141(2) 0.3495(14) 0.037(7) Uani 1 1 d .
H10C H 0.4635 0.0591 0.3352 0.044 Uiso 1 1 calc R
H10D H 0.5388 0.1590 0.4009 0.044 Uiso 1 1 calc R
C103 C 0.617(4) 0.179(3) 0.3116(16) 0.048(8) Uani 1 1 d .
H10E H 0.7159 0.2030 0.3444 0.057 Uiso 1 1 calc R
H10F H 0.6249 0.1176 0.2742 0.057 Uiso 1 1 calc R
C104 C 0.566(4) 0.276(3) 0.2809(15) 0.051(9) Uani 1 1 d .
H10G H 0.6518 0.3371 0.2867 0.061 Uiso 1 1 calc R
H10H H 0.5204 0.2517 0.2303 0.061 Uiso 1 1 calc R
Fe2 Fe 0.4757(3) 1.1185(3) 0.03133(18) 0.0149(8) Uani 1 1 d .
S21 S 0.3340(6) 1.0596(5) 0.1021(3) 0.0174(12) Uani 1 1 d .
S22 S 0.6491(6) 1.0219(4) 0.0757(3) 0.0142(11) Uani 1 1 d .
S31 S 0.3384(6) 1.2507(5) 0.0157(3) 0.0198(13) Uani 1 1 d .
S32 S 0.6541(6) 1.2207(4) -0.0037(3) 0.0170(12) Uani 1 1 d .
C21 C 0.435(2) 0.9738(17) 0.1502(13) 0.016(5) Uani 1 1 d .
C22 C 0.579(2) 0.9598(17) 0.1414(11) 0.014(4) Uiso 1 1 d .
C23 C 0.661(3) 0.8974(18) 0.1826(12) 0.019(5) Uani 1 1 d .
C24 C 0.607(3) 0.848(2) 0.2317(13) 0.027(6) Uani 1 1 d .
H24 H 0.6681 0.8109 0.2617 0.033 Uiso 1 1 calc R
C25 C 0.457(3) 0.854(2) 0.2379(13) 0.024(5) Uani 1 1 d .
H25 H 0.4148 0.8147 0.2693 0.028 Uiso 1 1 calc R
C26 C 0.377(2) 0.9144(19) 0.1986(11) 0.016(5) Uani 1 1 d .
C31 C 0.417(3) 1.3304(17) -0.0392(11) 0.016(5) Uani 1 1 d .
C32 C 0.564(2) 1.3168(17) -0.0478(11) 0.014(4) Uiso 1 1 d .
C33 C 0.631(3) 1.3820(18) -0.0887(12) 0.017(5) Uiso 1 1 d .
C34 C 0.560(2) 1.457(2) -0.1207(13) 0.021(5) Uani 1 1 d .
H34 H 0.6084 1.5017 -0.1479 0.025 Uiso 1 1 calc R
C35 C 0.417(3) 1.469(2) -0.1134(14) 0.029(6) Uani 1 1 d .
H35 H 0.3664 1.5204 -0.1368 0.035 Uiso 1 1 calc R
C36 C 0.348(3) 1.4074(19) -0.0718(13) 0.020(5) Uani 1 1 d .
Cl23 Cl 0.8425(6) 0.8842(5) 0.1744(3) 0.0238(13) Uani 1 1 d .
Cl26 Cl 0.1956(6) 0.9258(5) 0.2078(3) 0.0249(13) Uani 1 1 d .
Cl33 Cl 0.8102(7) 1.3667(5) -0.0987(3) 0.0263(14) Uani 1 1 d .
Cl36 Cl 0.1695(6) 1.4243(5) -0.0624(4) 0.0264(14) Uani 1 1 d .
Na2 Na 1.0044(11) 1.0356(7) 0.0912(5) 0.021(2) Uani 1 1 d .
O2 O 1.043(2) 1.1843(14) 0.1794(9) 0.026(4) Uani 1 1 d .
O20 O 1.0071(18) 0.8673(13) 0.0106(8) 0.020(4) Uiso 1 1 d .
C201 C 1.120(3) 1.288(2) 0.1704(17) 0.038(7) Uani 1 1 d .
H20A H 1.1770 1.2749 0.1333 0.046 Uiso 1 1 calc R
H20B H 1.1914 1.3259 0.2146 0.046 Uiso 1 1 calc R
C202 C 1.004(4) 1.359(2) 0.1501(16) 0.041(7) Uani 1 1 d .
H20C H 0.9639 1.3439 0.0987 0.049 Uiso 1 1 calc R
H20D H 1.0439 1.4399 0.1661 0.049 Uiso 1 1 calc R
C203 C 0.879(3) 1.318(2) 0.1901(17) 0.038(7) Uani 1 1 d .
H20E H 0.8703 1.3791 0.2276 0.046 Uiso 1 1 calc R
H20F H 0.7804 1.2923 0.1575 0.046 Uiso 1 1 calc R
C204 C 0.939(3) 1.223(2) 0.2199(15) 0.033(6) Uani 1 1 d .
H20G H 0.9911 1.2489 0.2697 0.039 Uiso 1 1 calc R
H20H H 0.8563 1.1610 0.2173 0.039 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'
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'
Na Na 0.0362 0.0249 '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'
S S 0.1246 0.1234 '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
S1 Fe1 S2 88.9(3) . .
S1 Fe1 S12 159.0(3) . .
S2 Fe1 S12 87.7(3) . .
S1 Fe1 S11 86.9(3) . .
S2 Fe1 S11 162.4(3) . .
S12 Fe1 S11 90.0(3) . .
S1 Fe1 S11 103.5(2) . 2_766
S2 Fe1 S11 99.5(3) . 2_766
S12 Fe1 S11 97.5(3) . 2_766
S11 Fe1 S11 98.2(2) . 2_766
C1 S1 Fe1 105.1(8) . .
C2 S2 Fe1 105.1(9) . .
C11 S11 Fe1 104.8(8) . .
C11 S11 Fe1 100.8(8) . 2_766
Fe1 S11 Fe1 81.8(2) . 2_766
C11 S11 Na1 114.9(8) . .
Fe1 S11 Na1 136.4(3) . .
Fe1 S11 Na1 106.8(3) 2_766 .
C12 S12 Fe1 106.0(9) . .
C12 S12 Na1 118.3(10) . 1_655
Fe1 S12 Na1 130.9(4) . 1_655
C6 C1 C2 116(3) . .
C6 C1 S1 124(2) . .
C2 C1 S1 119.5(19) . .
C3 C2 C1 120(2) . .
C3 C2 S2 123(2) . .
C1 C2 S2 117(2) . .
C2 C3 C4 124(2) . .
C2 C3 Cl3 120(2) . .
C4 C3 Cl3 115.6(18) . .
C3 C4 C5 115(2) . .
C3 C4 H4 122.4 . .
C5 C4 H4 122.5 . .
C6 C5 C4 121(2) . .
C6 C5 H5 119.5 . .
C4 C5 H5 119.4 . .
C5 C6 C1 123(2) . .
C5 C6 Cl6 118.8(19) . .
C1 C6 Cl6 118(2) . .
C16 C11 C12 119(2) . .
C16 C11 S11 121.6(18) . .
C12 C11 S11 118.9(18) . .
C13 C12 C11 116(2) . .
C13 C12 S12 124(2) . .
C11 C12 S12 119.9(19) . .
C12 C13 C14 124(2) . .
C12 C13 Cl13 119(2) . .
C14 C13 Cl13 117.0(18) . .
C13 C14 C15 121(2) . .
C13 C14 H14 119.6 . .
C15 C14 H14 119.6 . .
C14 C15 C16 117(2) . .
C14 C15 H15 121.6 . .
C16 C15 H15 121.7 . .
C11 C16 C15 123(2) . .
C11 C16 Cl16 120.3(18) . .
C15 C16 Cl16 116.7(19) . .
C13 Cl13 Na1 113.0(9) . 1_655
C16 Cl16 Na1 119.2(9) . .
O1 Na1 O10 167.8(9) . .
O1 Na1 O10 103.5(9) . 2_666
O10 Na1 O10 84.3(8) . 2_666
O1 Na1 S12 89.7(6) . 1_455
O10 Na1 S12 81.1(6) . 1_455
O10 Na1 S12 88.5(6) 2_666 1_455
O1 Na1 Cl16 88.6(7) . .
O10 Na1 Cl16 89.4(6) . .
O10 Na1 Cl16 148.0(7) 2_666 .
S12 Na1 Cl16 121.5(4) 1_455 .
O1 Na1 Cl13 81.7(6) . 1_455
O10 Na1 Cl13 86.9(6) . 1_455
O10 Na1 Cl13 150.2(6) 2_666 1_455
S12 Na1 Cl13 61.9(3) 1_455 1_455
Cl16 Na1 Cl13 60.0(3) . 1_455
O1 Na1 S11 88.2(6) . .
O10 Na1 S11 101.4(6) . .
O10 Na1 S11 89.6(6) 2_666 .
S12 Na1 S11 176.7(5) 1_455 .
Cl16 Na1 S11 60.9(3) . .
Cl13 Na1 S11 120.1(4) 1_455 .
O1 Na1 Na1 144.4(9) . 2_666
O10 Na1 Na1 42.6(6) . 2_666
O10 Na1 Na1 41.7(5) 2_666 2_666
S12 Na1 Na1 83.0(4) 1_455 2_666
Cl16 Na1 Na1 124.8(5) . 2_666
Cl13 Na1 Na1 123.6(5) 1_455 2_666
S11 Na1 Na1 97.3(5) . 2_666
C104 O1 C101 102(2) . .
C104 O1 Na1 127.9(18) . .
C101 O1 Na1 115.9(17) . .
Na1 O10 Na1 95.7(8) . 2_666
O1 C101 C102 104(2) . .
O1 C101 H10A 111.0 . .
C102 C101 H10A 111.0 . .
O1 C101 H10B 111.0 . .
C102 C101 H10B 111.0 . .
H10A C101 H10B 109.0 . .
C101 C102 C103 104(2) . .
C101 C102 H10C 111.1 . .
C103 C102 H10C 111.1 . .
C101 C102 H10D 111.0 . .
C103 C102 H10D 111.1 . .
H10C C102 H10D 109.0 . .
C104 C103 C102 105(3) . .
C104 C103 H10E 110.7 . .
C102 C103 H10E 110.7 . .
C104 C103 H10F 110.7 . .
C102 C103 H10F 110.7 . .
H10E C103 H10F 108.8 . .
O1 C104 C103 106(2) . .
O1 C104 H10G 110.5 . .
C103 C104 H10G 110.4 . .
O1 C104 H10H 110.5 . .
C103 C104 H10H 110.4 . .
H10G C104 H10H 108.6 . .
S31 Fe2 S32 88.3(2) . .
S31 Fe2 S21 88.6(2) . .
S32 Fe2 S21 159.3(3) . .
S31 Fe2 S22 162.9(3) . .
S32 Fe2 S22 87.7(2) . .
S21 Fe2 S22 89.4(2) . .
S31 Fe2 S22 98.9(2) . 2_675
S32 Fe2 S22 103.2(2) . 2_675
S21 Fe2 S22 97.6(2) . 2_675
S22 Fe2 S22 98.1(2) . 2_675
C21 S21 Fe2 106.1(8) . .
C21 S21 Na2 118.6(8) . 1_455
Fe2 S21 Na2 131.2(3) . 1_455
C22 S22 Fe2 105.9(8) . .
C22 S22 Fe2 101.1(7) . 2_675
Fe2 S22 Fe2 81.9(2) . 2_675
C22 S22 Na2 113.7(8) . .
Fe2 S22 Na2 136.2(3) . .
Fe2 S22 Na2 107.3(2) 2_675 .
C31 S31 Fe2 106.0(8) . .
C32 S32 Fe2 105.3(7) . .
C22 C21 C26 116.8(19) . .
C22 C21 S21 120.1(17) . .
C26 C21 S21 123.0(16) . .
C23 C22 C21 120(2) . .
C23 C22 S22 122.0(17) . .
C21 C22 S22 118.3(17) . .
C24 C23 C22 122(2) . .
C24 C23 Cl23 118(2) . .
C22 C23 Cl23 120.0(16) . .
C23 C24 C25 119(2) . .
C23 C24 H24 120.3 . .
C25 C24 H24 120.3 . .
C26 C25 C24 119(2) . .
C26 C25 H25 120.5 . .
C24 C25 H25 120.4 . .
C25 C26 C21 123(2) . .
C25 C26 Cl26 119.6(17) . .
C21 C26 Cl26 117.7(17) . .
C36 C31 C32 118.7(19) . .
C36 C31 S31 123.5(18) . .
C32 C31 S31 117.7(17) . .
C33 C32 C31 119(2) . .
C33 C32 S32 123.1(17) . .
C31 C32 S32 118.2(16) . .
C34 C33 C32 122(2) . .
C34 C33 Cl33 119.5(17) . .
C32 C33 Cl33 118.9(17) . .
C33 C34 C35 120(2) . .
C33 C34 H34 120.1 . .
C35 C34 H34 120.1 . .
C34 C35 C36 120(2) . .
C34 C35 H35 119.8 . .
C36 C35 H35 119.9 . .
C31 C36 C35 121(2) . .
C31 C36 Cl36 119.4(17) . .
C35 C36 Cl36 119.9(19) . .
C23 Cl23 Na2 120.1(8) . .
C26 Cl26 Na2 115.3(8) . 1_455
O2 Na2 O20 168.7(8) . .
O2 Na2 O20 100.5(6) . 2_775
O20 Na2 O20 86.3(6) . 2_775
O2 Na2 S21 89.7(6) . 1_655
O20 Na2 S21 81.5(5) . 1_655
O20 Na2 S21 87.1(5) 2_775 1_655
O2 Na2 Cl23 91.0(5) . .
O20 Na2 Cl23 87.6(5) . .
O20 Na2 Cl23 149.0(5) 2_775 .
S21 Na2 Cl23 122.0(4) 1_655 .
O2 Na2 Cl26 83.6(6) . 1_655
O20 Na2 Cl26 86.0(5) . 1_655
O20 Na2 Cl26 149.1(5) 2_775 1_655
S21 Na2 Cl26 62.2(2) 1_655 1_655
Cl23 Na2 Cl26 60.3(2) . 1_655
O2 Na2 S22 89.3(5) . .
O20 Na2 S22 99.8(5) . .
O20 Na2 S22 90.1(5) 2_775 .
S21 Na2 S22 176.8(4) 1_655 .
Cl23 Na2 S22 61.1(2) . .
Cl26 Na2 S22 120.7(3) 1_655 .
O2 Na2 Na2 142.1(6) . 2_775
O20 Na2 Na2 43.9(4) . 2_775
O20 Na2 Na2 42.4(4) 2_775 2_775
S21 Na2 Na2 82.3(3) 1_655 2_775
Cl23 Na2 Na2 124.6(4) . 2_775
Cl26 Na2 Na2 123.3(4) 1_655 2_775
S22 Na2 Na2 96.6(4) . 2_775
C201 O2 C204 101.4(19) . .
C201 O2 Na2 117.6(15) . .
C204 O2 Na2 129.1(16) . .
Na2 O20 Na2 93.7(6) . 2_775
O2 C201 C202 107(2) . .
O2 C201 H20A 110.4 . .
C202 C201 H20A 110.4 . .
O2 C201 H20B 110.4 . .
C202 C201 H20B 110.4 . .
H20A C201 H20B 108.6 . .
C201 C202 C203 102(2) . .
C201 C202 H20C 111.3 . .
C203 C202 H20C 111.3 . .
C201 C202 H20D 111.4 . .
C203 C202 H20D 111.3 . .
H20C C202 H20D 109.2 . .
C204 C203 C202 102(2) . .
C204 C203 H20E 111.4 . .
C202 C203 H20E 111.4 . .
C204 C203 H20F 111.4 . .
C202 C203 H20F 111.4 . .
H20E C203 H20F 109.3 . .
O2 C204 C203 108(2) . .
O2 C204 H20G 110.1 . .
C203 C204 H20G 110.1 . .
O2 C204 H20H 110.1 . .
C203 C204 H20H 110.1 . .
H20G C204 H20H 108.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 S1 2.200(7) .
Fe1 S2 2.205(8) .
Fe1 S12 2.215(7) .
Fe1 S11 2.230(7) .
Fe1 S11 2.503(7) 2_766
S1 C1 1.73(3) .
S2 C2 1.76(3) .
S11 C11 1.77(2) .
S11 Fe1 2.503(7) 2_766
S11 Na1 3.214(13) .
S12 C12 1.73(3) .
S12 Na1 2.983(13) 1_655
C1 C6 1.39(4) .
C1 C2 1.43(4) .
C2 C3 1.35(3) .
C3 C4 1.39(4) .
C3 Cl3 1.76(2) .
C4 C5 1.43(4) .
C4 H4 0.9500 .
C5 C6 1.36(4) .
C5 H5 0.9500 .
C6 Cl6 1.75(3) .
C11 C16 1.38(3) .
C11 C12 1.42(3) .
C12 C13 1.37(3) .
C13 C14 1.37(4) .
C13 Cl13 1.75(3) .
C14 C15 1.38(3) .
C14 H14 0.9500 .
C15 C16 1.39(3) .
C15 H15 0.9500 .
C16 Cl16 1.76(2) .
Cl13 Na1 3.210(14) 1_655
Cl16 Na1 3.100(13) .
Na1 O1 2.33(2) .
Na1 O10 2.34(2) .
Na1 O10 2.37(3) 2_666
Na1 S12 2.983(13) 1_455
Na1 Cl13 3.210(14) 1_455
Na1 Na1 3.49(2) 2_666
O1 C104 1.43(4) .
O1 C101 1.47(3) .
O10 Na1 2.37(3) 2_666
C101 C102 1.50(4) .
C101 H10A 0.9900 .
C101 H10B 0.9900 .
C102 C103 1.50(5) .
C102 H10C 0.9900 .
C102 H10D 0.9900 .
C103 C104 1.50(5) .
C103 H10E 0.9900 .
C103 H10F 0.9900 .
C104 H10G 0.9900 .
C104 H10H 0.9900 .
Fe2 S31 2.203(6) .
Fe2 S32 2.217(6) .
Fe2 S21 2.229(6) .
Fe2 S22 2.235(6) .
Fe2 S22 2.483(7) 2_675
S21 C21 1.76(2) .
S21 Na2 2.984(11) 1_455
S22 C22 1.78(2) .
S22 Fe2 2.483(7) 2_675
S22 Na2 3.217(11) .
S31 C31 1.76(2) .
S32 C32 1.77(2) .
C21 C22 1.41(3) .
C21 C26 1.43(3) .
C22 C23 1.39(3) .
C23 C24 1.36(3) .
C23 Cl23 1.74(2) .
C24 C25 1.42(4) .
C24 H24 0.9500 .
C25 C26 1.34(3) .
C25 H25 0.9500 .
C26 Cl26 1.74(2) .
C31 C36 1.38(3) .
C31 C32 1.43(3) .
C32 C33 1.39(3) .
C33 C34 1.36(3) .
C33 Cl33 1.74(2) .
C34 C35 1.38(4) .
C34 H34 0.9500 .
C35 C36 1.39(3) .
C35 H35 0.9500 .
C36 Cl36 1.73(2) .
Cl23 Na2 3.085(10) .
Cl26 Na2 3.194(12) 1_455
Na2 O2 2.258(19) .
Na2 O20 2.409(18) .
Na2 O20 2.480(18) 2_775
Na2 S21 2.984(11) 1_655
Na2 Cl26 3.194(12) 1_655
Na2 Na2 3.566(19) 2_775
O2 C201 1.42(3) .
O2 C204 1.44(3) .
O20 Na2 2.480(18) 2_775
C201 C202 1.50(4) .
C201 H20A 0.9900 .
C201 H20B 0.9900 .
C202 C203 1.59(4) .
C202 H20C 0.9900 .
C202 H20D 0.9900 .
C203 C204 1.51(4) .
C203 H20E 0.9900 .
C203 H20F 0.9900 .
C204 H20G 0.9900 .
C204 H20H 0.9900 .
