#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:22:36 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180075 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/21/7052148.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_7052148
loop_
_publ_author_name
'Jean-Philippe Savy'
'Dominique de Caro'
'Christophe Faulmann'
'Lydie Valade'
'Manuel Almeida'
'Tadahiro Koike'
'Hideki Fujiwara'
'Toyonari Sugimoto'
'Jordi Fraxedas'
'Thierry Ondarçuhu'
'Claude Pasquier'
_publ_section_title
;
 Nanowires of molecule-based charge-transfer salts
;
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              519
_journal_paper_doi               10.1039/b618241k
_journal_volume                  31
_journal_year                    2007
_chemical_formula_moiety         '2(C11 H6 O S8), Cl4 Fe'
_chemical_formula_sum            'C22 H12 Cl4 Fe O2 S16'
_chemical_formula_weight         1018.93
_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                 104.958(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.2714(9)
_cell_length_b                   12.8482(10)
_cell_length_c                   39.425(3)
_cell_measurement_reflns_used    7250
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      20.85
_cell_measurement_theta_min      1.45
_cell_volume                     6984.1(9)
_computing_cell_refinement       'IPDS software (Stoe, 1996)'
_computing_data_collection       'IPDS software (Stoe, 1996)'
_computing_data_reduction        'IPDS software (Stoe, 1996)'
_computing_molecular_graphics
'Ortep-3 for Windows (Farrugia, 1997) and Cameron (Watkin, 1993)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Sir97 (Altomare, 1999)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'STOE Imaging Plate Diffraction System'
_diffrn_measurement_method       'φ scan '
_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  0.1102
_diffrn_reflns_av_sigmaI/netI    0.1214
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            26284
_diffrn_reflns_theta_full        20.92
_diffrn_reflns_theta_max         20.92
_diffrn_reflns_theta_min         1.48
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.723
_exptl_absorpt_correction_T_max  0.6252
_exptl_absorpt_correction_T_min  0.5518
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.938
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4080
_exptl_crystal_size_max          0.425
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.075
_refine_diff_density_max         2.174
_refine_diff_density_min         -0.896
_refine_diff_density_rms         0.190
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     591
_refine_ls_number_reflns         7323
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.1466
_refine_ls_R_factor_gt           0.1038
_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)+(0.0685P)²+338.1074P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2551
_refine_ls_wR_factor_ref         0.2693
_reflns_number_gt                4413
_reflns_number_total             7323
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b618241k.txt
_cod_data_source_block           (EDT-TTFVO)4(FeCl4)2
_cod_original_cell_volume        6984.0(9)
_cod_database_code               7052148
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
O1 O 0.9280(11) 0.7666(12) 0.6966(4) 0.041(4) Uani 1 1 d . . .
S11 S 0.9819(5) 0.6753(5) 0.91912(16) 0.0403(17) Uani 1 1 d . . .
S12 S 0.9960(5) 0.4044(4) 0.90592(18) 0.0438(17) Uani 1 1 d . . .
S13 S 0.9593(5) 0.6868(4) 0.84281(16) 0.0339(15) Uani 1 1 d D . .
S14 S 0.9685(4) 0.4616(4) 0.83224(17) 0.0335(15) Uani 1 1 d D . .
S15 S 0.9392(4) 0.7309(4) 0.76352(16) 0.0341(16) Uani 1 1 d D . .
S16 S 0.9394(4) 0.5058(4) 0.74771(15) 0.0300(14) Uani 1 1 d D . .
S17 S 0.9000(4) 0.6303(4) 0.64115(16) 0.0335(15) Uani 1 1 d . . .
S18 S 0.9088(4) 0.4204(4) 0.66943(16) 0.0352(15) Uani 1 1 d . . .
C1 C 1.0397(16) 0.5767(16) 0.9499(5) 0.030(6) Uiso 1 1 d . . .
H41A H 1.1068 0.5668 0.9478 0.036 Uiso 1 1 calc R . .
H41B H 1.0437 0.6017 0.9740 0.036 Uiso 1 1 calc R . .
C2 C 0.9888(19) 0.473(2) 0.9449(6) 0.049(7) Uiso 1 1 d . . .
H42A H 0.9196 0.4840 0.9441 0.059 Uiso 1 1 calc R . .
H42B H 1.0172 0.4286 0.9655 0.059 Uiso 1 1 calc R . .
C3 C 0.9735(16) 0.6045(17) 0.8804(5) 0.030(6) Uiso 1 1 d . . .
C4 C 0.9772(16) 0.5048(17) 0.8747(5) 0.029(6) Uiso 1 1 d . . .
C5 C 0.9567(10) 0.5870(17) 0.8134(5) 0.027(5) Uiso 1 1 d DU . .
C6 C 0.9458(10) 0.6038(17) 0.7786(5) 0.031(6) Uiso 1 1 d DU . .
C7 C 0.9288(15) 0.6960(17) 0.7171(5) 0.024(5) Uiso 1 1 d U . .
C8 C 0.9308(16) 0.5896(17) 0.7122(5) 0.029(6) Uiso 1 1 d U . .
C9 C 0.9142(16) 0.5526(17) 0.6775(5) 0.027(5) Uiso 1 1 d U . .
C10 C 0.8810(16) 0.5271(17) 0.6120(6) 0.033(6) Uiso 1 1 d . . .
H44 H 0.8667 0.5393 0.5874 0.039 Uiso 1 1 calc R . .
C11 C 0.8866(17) 0.4295(19) 0.6245(6) 0.040(6) Uiso 1 1 d . . .
H25 H 0.8788 0.3701 0.6097 0.048 Uiso 1 1 calc R . .
O2 O 0.7036(11) 0.7527(10) 0.8043(3) 0.028(4) Uani 1 1 d . . .
S21 S 0.6264(4) 0.6132(4) 0.58267(14) 0.0265(14) Uani 1 1 d . . .
S22 S 0.6295(4) 0.3452(4) 0.60278(14) 0.0289(15) Uani 1 1 d . . .
S23 S 0.6576(4) 0.6422(4) 0.65796(14) 0.0237(14) Uani 1 1 d . . .
S24 S 0.6668(4) 0.4204(4) 0.67650(14) 0.0232(13) Uani 1 1 d . . .
S25 S 0.6788(4) 0.7063(4) 0.73718(14) 0.0229(13) Uani 1 1 d . . .
S26 S 0.6909(4) 0.4849(4) 0.75824(13) 0.0212(13) Uani 1 1 d . . .
S27 S 0.7217(4) 0.6326(4) 0.86072(14) 0.0261(14) Uani 1 1 d . . .
S28 S 0.7240(4) 0.4160(4) 0.84010(14) 0.0241(13) Uani 1 1 d . . .
C21 C 0.6227(16) 0.5046(15) 0.5545(5) 0.024(5) Uiso 1 1 d . . .
H18A H 0.5935 0.5268 0.5300 0.028 Uiso 1 1 calc R . .
H18B H 0.6899 0.4818 0.5560 0.028 Uiso 1 1 calc R . .
C22 C 0.5654(14) 0.4125(14) 0.5630(5) 0.015(5) Uiso 1 1 d . . .
H17A H 0.5522 0.3629 0.5431 0.018 Uiso 1 1 calc R . .
H17B H 0.5022 0.4376 0.5658 0.018 Uiso 1 1 calc R . .
C23 C 0.6437(14) 0.5519(15) 0.6233(5) 0.019(5) Uiso 1 1 d U . .
C24 C 0.6440(15) 0.4486(16) 0.6312(5) 0.024(5) Uiso 1 1 d U . .
C25 C 0.6691(14) 0.5491(15) 0.6910(5) 0.019(5) Uiso 1 1 d U . .
C26 C 0.6781(13) 0.5776(14) 0.7247(4) 0.010(4) Uiso 1 1 d U . .
C27 C 0.6979(15) 0.6847(17) 0.7835(5) 0.021(5) Uiso 1 1 d U . .
C28 C 0.7023(14) 0.5770(15) 0.7924(5) 0.014(5) Uiso 1 1 d U . .
C29 C 0.7127(15) 0.5450(16) 0.8272(5) 0.021(5) Uiso 1 1 d . . .
C30 C 0.7382(14) 0.5411(15) 0.8935(5) 0.021(5) Uiso 1 1 d . . .
H11 H 0.7471 0.5610 0.9173 0.026 Uiso 1 1 calc R . .
O3 O 0.7877(12) 0.2287(12) 0.6624(4) 0.049(5) Uani 1 1 d . . .
S31 S 0.8667(5) 0.1569(5) 0.89133(16) 0.0392(17) Uani 1 1 d . . .
S32 S 0.8421(5) -0.1091(4) 0.87527(15) 0.0357(16) Uani 1 1 d . . .
S33 S 0.8386(4) 0.1743(4) 0.81515(15) 0.0314(15) Uani 1 1 d . . .
S34 S 0.8193(4) -0.0496(5) 0.80089(16) 0.0355(16) Uani 1 1 d . . .
S35 S 0.8094(4) 0.2119(4) 0.73068(16) 0.0356(15) Uani 1 1 d . . .
S36 S 0.7995(4) -0.0193(4) 0.71986(15) 0.0318(15) Uani 1 1 d . . .
S37 S 0.7613(4) 0.0881(4) 0.61179(16) 0.0343(15) Uani 1 1 d . . .
S38 S 0.7672(4) -0.1204(4) 0.64276(15) 0.0283(14) Uani 1 1 d . . .
C31 C 0.7382(15) 0.4402(17) 0.8843(5) 0.030(6) Uiso 1 1 d . . .
H43 H 0.7457 0.3856 0.9010 0.035 Uiso 1 1 calc R . .
C41 C 0.861(2) 0.056(2) 0.9215(7) 0.052(7) Uiso 1 1 d . . .
H37A H 0.8977 0.0786 0.9452 0.063 Uiso 1 1 calc R . .
H37B H 0.7924 0.0476 0.9221 0.063 Uiso 1 1 calc R . .
C42 C 0.8980(17) -0.0496(17) 0.9151(6) 0.032(6) Uiso 1 1 d . . .
H36A H 0.8915 -0.0964 0.9343 0.039 Uiso 1 1 calc R . .
H36B H 0.9681 -0.0432 0.9166 0.039 Uiso 1 1 calc R . .
C43 C 0.8453(16) 0.0899(17) 0.8513(5) 0.030(6) Uiso 1 1 d . . .
C44 C 0.8377(17) -0.0121(18) 0.8451(6) 0.035(6) Uiso 1 1 d . . .
C45 C 0.8226(16) 0.0714(18) 0.7841(6) 0.033(6) Uiso 1 1 d U . .
C46 C 0.8092(15) 0.0873(16) 0.7501(5) 0.021(5) Uiso 1 1 d U . .
C47 C 0.7910(12) 0.1671(13) 0.6890(4) 0.002(4) Uiso 1 1 d . . .
C48 C 0.7910(16) 0.0602(17) 0.6814(6) 0.031(6) Uiso 1 1 d U . .
C49 C 0.7760(16) 0.0161(17) 0.6501(6) 0.032(6) Uiso 1 1 d U . .
C50 C 0.7434(18) -0.0191(19) 0.5840(6) 0.041(6) Uiso 1 1 d U . .
H31 H 0.7328 -0.0106 0.5594 0.050 Uiso 1 1 calc R . .
C51 C 0.7449(16) -0.1128(18) 0.5981(5) 0.030(6) Uiso 1 1 d U . .
H32 H 0.7340 -0.1736 0.5839 0.036 Uiso 1 1 calc R . .
O4 O 0.5794(11) 0.2756(11) 0.7889(4) 0.031(4) Uani 1 1 d . . .
S41 S 0.4824(4) 0.1006(4) 0.56960(14) 0.0296(14) Uani 1 1 d . . .
S42 S 0.4891(4) -0.1646(4) 0.59552(14) 0.0294(15) Uani 1 1 d . . .
S43 S 0.5306(4) 0.1401(4) 0.64491(14) 0.0222(13) Uani 1 1 d . . .
S44 S 0.5324(4) -0.0778(4) 0.66678(14) 0.0222(13) Uani 1 1 d . . .
S45 S 0.5523(4) 0.2161(4) 0.72258(14) 0.0245(14) Uani 1 1 d . . .
S46 S 0.5620(4) -0.0026(4) 0.74751(13) 0.0215(13) Uani 1 1 d . . .
S47 S 0.5945(4) 0.1602(4) 0.84740(14) 0.0257(14) Uani 1 1 d . . .
S48 S 0.5859(4) -0.0597(4) 0.82845(14) 0.0230(13) Uani 1 1 d . . .
C61 C 0.4839(18) -0.0137(18) 0.5444(6) 0.039(6) Uiso 1 1 d . . .
H40A H 0.4554 0.0032 0.5193 0.046 Uiso 1 1 calc R . .
H40B H 0.5523 -0.0341 0.5469 0.046 Uiso 1 1 calc R . .
C62 C 0.4316(18) -0.1035(19) 0.5537(6) 0.043(7) Uiso 1 1 d . . .
H14A H 0.4240 -0.1565 0.5349 0.051 Uiso 1 1 calc R . .
H14B H 0.3658 -0.0805 0.5542 0.051 Uiso 1 1 calc R . .
C63 C 0.5098(15) 0.0460(16) 0.6121(5) 0.026(5) Uiso 1 1 d . . .
C64 C 0.5062(14) -0.0542(15) 0.6222(5) 0.018(5) Uiso 1 1 d . . .
C65 C 0.5416(16) 0.0526(16) 0.6801(5) 0.027(5) Uiso 1 1 d . . .
C66 C 0.5492(14) 0.0843(15) 0.7128(5) 0.017(5) Uiso 1 1 d . . .
C67 C 0.5713(15) 0.2007(16) 0.7682(5) 0.020(5) Uiso 1 1 d U . .
C68 C 0.5740(14) 0.0922(15) 0.7797(5) 0.014(5) Uiso 1 1 d U . .
C69 C 0.5838(15) 0.0691(16) 0.8143(5) 0.022(5) Uiso 1 1 d U . .
C70 C 0.5990(16) 0.0700(17) 0.8802(6) 0.034(6) Uiso 1 1 d . . .
H38 H 0.6041 0.0921 0.9036 0.041 Uiso 1 1 calc R . .
C71 C 0.5953(16) -0.0311(18) 0.8723(6) 0.033(6) Uiso 1 1 d . . .
H39 H 0.5976 -0.0837 0.8895 0.040 Uiso 1 1 calc R . .
Fe1 Fe 0.7593(2) 0.1930(2) 0.99937(8) 0.0297(9) Uani 1 1 d . . .
Cl1 Cl 0.8173(4) 0.2862(4) 0.96293(14) 0.0333(15) Uani 1 1 d . . .
Cl2 Cl 0.8706(5) 0.0895(6) 1.0281(2) 0.070(2) Uani 1 1 d . . .
Cl3 Cl 0.7062(6) 0.2978(5) 1.03434(17) 0.061(2) Uani 1 1 d . . .
Cl4 Cl 0.6316(5) 0.1041(5) 0.97118(14) 0.0415(16) Uani 1 1 d . . .
Fe2 Fe 0.2578(3) 0.2263(2) 0.50612(8) 0.0311(9) Uani 1 1 d . . .
Cl5 Cl 0.3954(5) 0.2340(4) 0.49020(15) 0.0410(16) Uani 1 1 d . . .
Cl6 Cl 0.2759(5) 0.2982(5) 0.55786(16) 0.0488(18) Uani 1 1 d . . .
Cl7 Cl 0.2219(4) 0.0607(4) 0.51002(14) 0.0364(15) Uani 1 1 d . . .
Cl8 Cl 0.1416(5) 0.2964(5) 0.46530(18) 0.061(2) 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'
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'
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
_geom_angle_publ_flag
C3 S11 C1 97.9(10) . . ?
C4 S12 C2 101.9(11) . . ?
C5 S13 C3 95.4(10) . . ?
C4 S14 C5 95.1(10) . . ?
C6 S15 C7 95.4(10) . . ?
C6 S16 C8 95.4(11) . . ?
C9 S17 C10 94.3(11) . . ?
C11 S18 C9 96.4(11) . . ?
C2 C1 S11 114.4(16) . . ?
C2 C1 H41A 108.7 . . ?
S11 C1 H41A 108.7 . . ?
C2 C1 H41B 108.7 . . ?
S11 C1 H41B 108.7 . . ?
H41A C1 H41B 107.6 . . ?
C1 C2 S12 114.4(17) . . ?
C1 C2 H42A 108.7 . . ?
S12 C2 H42A 108.7 . . ?
C1 C2 H42B 108.7 . . ?
S12 C2 H42B 108.7 . . ?
H42A C2 H42B 107.6 . . ?
C4 C3 S11 131.3(18) . . ?
C4 C3 S13 116.2(17) . . ?
S11 C3 S13 112.5(12) . . ?
C3 C4 S14 118.8(17) . . ?
C3 C4 S12 127.6(18) . . ?
S14 C4 S12 113.6(12) . . ?
C6 C5 S13 122.6(17) . . ?
C6 C5 S14 122.9(17) . . ?
S13 C5 S14 114.5(11) . . ?
C5 C6 S15 118.5(17) . . ?
C5 C6 S16 124.4(17) . . ?
S15 C6 S16 117.1(12) . . ?
O1 C7 C8 130(2) . . ?
O1 C7 S15 117.5(16) . . ?
C8 C7 S15 112.1(16) . . ?
C7 C8 C9 117.6(19) . . ?
C7 C8 S16 119.9(16) . . ?
C9 C8 S16 122.0(17) . . ?
C8 C9 S17 124.7(17) . . ?
C8 C9 S18 119.9(16) . . ?
S17 C9 S18 115.3(12) . . ?
C11 C10 S17 119.1(18) . . ?
C11 C10 H44 120.4 . . ?
S17 C10 H44 120.4 . . ?
C10 C11 S18 114.8(19) . . ?
C10 C11 H25 122.6 . . ?
S18 C11 H25 122.6 . . ?
C23 S21 C21 101.2(10) . . ?
C24 S22 C22 98.3(9) . . ?
C25 S23 C23 95.6(9) . . ?
C25 S24 C24 96.9(9) . . ?
C26 S25 C27 97.5(9) . . ?
C26 S26 C28 95.2(9) . . ?
C30 S27 C29 95.7(10) . . ?
C29 S28 C31 95.9(10) . . ?
C22 C21 S21 113.8(14) . . ?
C22 C21 H18A 108.8 . . ?
S21 C21 H18A 108.8 . . ?
C22 C21 H18B 108.8 . . ?
S21 C21 H18B 108.8 . . ?
H18A C21 H18B 107.7 . . ?
C21 C22 S22 112.3(13) . . ?
C21 C22 H17A 109.1 . . ?
S22 C22 H17A 109.1 . . ?
C21 C22 H17B 109.1 . . ?
S22 C22 H17B 109.1 . . ?
H17A C22 H17B 107.9 . . ?
C24 C23 S21 129.8(16) . . ?
C24 C23 S23 118.0(15) . . ?
S21 C23 S23 112.1(11) . . ?
C23 C24 S22 127.8(16) . . ?
C23 C24 S24 114.7(15) . . ?
S22 C24 S24 117.5(12) . . ?
C26 C25 S23 120.9(15) . . ?
C26 C25 S24 124.5(15) . . ?
S23 C25 S24 114.6(11) . . ?
C25 C26 S25 122.2(14) . . ?
C25 C26 S26 121.4(15) . . ?
S25 C26 S26 116.4(10) . . ?
O2 C27 C28 123.8(18) . . ?
O2 C27 S25 123.5(16) . . ?
C28 C27 S25 112.6(15) . . ?
C29 C28 C27 120.8(18) . . ?
C29 C28 S26 120.9(15) . . ?
C27 C28 S26 118.2(14) . . ?
C28 C29 S27 122.0(15) . . ?
C28 C29 S28 123.2(15) . . ?
S27 C29 S28 114.7(11) . . ?
C31 C30 S27 117.8(16) . . ?
C31 C30 H11 121.1 . . ?
S27 C30 H11 121.1 . . ?
C43 S31 C41 102.4(12) . . ?
C44 S32 C42 103.5(11) . . ?
C45 S33 C43 94.0(11) . . ?
C45 S34 C44 97.1(11) . . ?
C47 S35 C46 95.3(9) . . ?
C46 S36 C48 95.8(10) . . ?
C50 S37 C49 95.2(11) . . ?
C51 S38 C49 95.7(11) . . ?
C30 C31 S28 115.9(17) . . ?
C30 C31 H43 122.1 . . ?
S28 C31 H43 122.1 . . ?
C42 C41 S31 117.9(18) . . ?
C42 C41 H37A 107.8 . . ?
S31 C41 H37A 107.8 . . ?
C42 C41 H37B 107.8 . . ?
S31 C41 H37B 107.8 . . ?
H37A C41 H37B 107.2 . . ?
C41 C42 S32 116.7(17) . . ?
C41 C42 H36A 108.1 . . ?
S32 C42 H36A 108.1 . . ?
C41 C42 H36B 108.1 . . ?
S32 C42 H36B 108.1 . . ?
H36A C42 H36B 107.3 . . ?
C44 C43 S31 129.5(18) . . ?
C44 C43 S33 117.9(17) . . ?
S31 C43 S33 112.5(12) . . ?
C43 C44 S32 127.0(18) . . ?
C43 C44 S34 115.8(17) . . ?
S32 C44 S34 117.2(13) . . ?
C46 C45 S34 121.8(18) . . ?
C46 C45 S33 123.0(18) . . ?
S34 C45 S33 115.1(12) . . ?
C45 C46 S35 124.1(17) . . ?
C45 C46 S36 121.4(17) . . ?
S35 C46 S36 114.3(11) . . ?
O3 C47 C48 114.9(16) . . ?
O3 C47 S35 122.5(13) . . ?
C48 C47 S35 122.1(14) . . ?
C49 C48 C47 128(2) . . ?
C49 C48 S36 120.0(18) . . ?
C47 C48 S36 112.1(15) . . ?
C48 C49 S37 122.5(18) . . ?
C48 C49 S38 124.2(18) . . ?
S37 C49 S38 113.3(12) . . ?
C51 C50 S37 118.3(19) . . ?
C51 C50 H31 120.8 . . ?
S37 C50 H31 120.8 . . ?
C50 C51 S38 117.4(18) . . ?
C50 C51 H32 121.3 . . ?
S38 C51 H32 121.3 . . ?
C63 S41 C61 99.8(11) . . ?
C64 S42 C62 99.0(10) . . ?
C63 S43 C65 96.1(10) . . ?
C64 S44 C65 96.8(10) . . ?
C66 S45 C67 96.0(9) . . ?
C66 S46 C68 95.5(9) . . ?
C70 S47 C69 95.1(10) . . ?
C71 S48 C69 96.1(10) . . ?
C62 C61 S41 115.3(17) . . ?
C62 C61 H40A 108.5 . . ?
S41 C61 H40A 108.5 . . ?
C62 C61 H40B 108.5 . . ?
S41 C61 H40B 108.5 . . ?
H40A C61 H40B 107.5 . . ?
C61 C62 S42 115.2(17) . . ?
C61 C62 H14A 108.5 . . ?
S42 C62 H14A 108.5 . . ?
C61 C62 H14B 108.5 . . ?
S42 C62 H14B 108.5 . . ?
H14A C62 H14B 107.5 . . ?
C64 C63 S43 116.9(15) . . ?
C64 C63 S41 130.1(16) . . ?
S43 C63 S41 112.5(12) . . ?
C63 C64 S44 117.0(15) . . ?
C63 C64 S42 127.1(15) . . ?
S44 C64 S42 115.6(11) . . ?
C66 C65 S44 124.5(16) . . ?
C66 C65 S43 122.5(17) . . ?
S44 C65 S43 112.9(11) . . ?
C65 C66 S45 120.4(16) . . ?
C65 C66 S46 122.1(16) . . ?
S45 C66 S46 117.5(11) . . ?
O4 C67 C68 122.7(17) . . ?
O4 C67 S45 123.1(15) . . ?
C68 C67 S45 114.2(14) . . ?
C69 C68 C67 120.3(17) . . ?
C69 C68 S46 122.9(15) . . ?
C67 C68 S46 116.8(13) . . ?
C68 C69 S47 124.9(16) . . ?
C68 C69 S48 120.9(15) . . ?
S47 C69 S48 114.3(11) . . ?
C71 C70 S47 119.3(18) . . ?
C71 C70 H38 120.3 . . ?
S47 C70 H38 120.3 . . ?
C70 C71 S48 115.2(18) . . ?
C70 C71 H39 122.4 . . ?
S48 C71 H39 122.4 . . ?
Cl2 Fe1 Cl1 109.3(3) . . ?
Cl2 Fe1 Cl4 110.4(3) . . ?
Cl1 Fe1 Cl4 111.0(3) . . ?
Cl2 Fe1 Cl3 112.0(3) . . ?
Cl1 Fe1 Cl3 109.0(3) . . ?
Cl4 Fe1 Cl3 105.1(3) . . ?
Cl8 Fe2 Cl6 113.3(3) . . ?
Cl8 Fe2 Cl7 107.7(3) . . ?
Cl6 Fe2 Cl7 108.4(3) . . ?
Cl8 Fe2 Cl5 109.4(3) . . ?
Cl6 Fe2 Cl5 110.2(3) . . ?
Cl7 Fe2 Cl5 107.6(3) . . ?
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
O1 C7 1.21(2) . ?
S11 C3 1.76(2) . ?
S11 C1 1.80(2) . ?
S12 C4 1.75(2) . ?
S12 C2 1.80(2) . ?
S13 C5 1.72(2) . ?
S13 C3 1.79(2) . ?
S14 C4 1.74(2) . ?
S14 C5 1.76(2) . ?
S15 C6 1.73(2) . ?
S15 C7 1.85(2) . ?
S16 C6 1.74(2) . ?
S16 C8 1.75(2) . ?
S17 C9 1.71(2) . ?
S17 C10 1.73(2) . ?
S18 C11 1.72(2) . ?
S18 C9 1.73(2) . ?
C1 C2 1.51(3) . ?
C1 H41A 0.9900 . ?
C1 H41B 0.9900 . ?
C2 H42A 0.9900 . ?
C2 H42B 0.9900 . ?
C3 C4 1.30(3) . ?
C5 C6 1.36(3) . ?
C7 C8 1.38(3) . ?
C8 C9 1.41(3) . ?
C10 C11 1.34(3) . ?
C10 H44 0.9500 . ?
C11 H25 0.9500 . ?
O2 C27 1.19(2) . ?
S21 C23 1.744(19) . ?
S21 C21 1.78(2) . ?
S22 C24 1.71(2) . ?
S22 C22 1.818(18) . ?
S23 C25 1.74(2) . ?
S23 C23 1.76(2) . ?
S24 C25 1.75(2) . ?
S24 C24 1.77(2) . ?
S25 C26 1.723(19) . ?
S25 C27 1.80(2) . ?
S26 C26 1.754(18) . ?
S26 C28 1.769(19) . ?
S27 C30 1.72(2) . ?
S27 C29 1.72(2) . ?
S28 C29 1.73(2) . ?
S28 C31 1.73(2) . ?
C21 C22 1.52(3) . ?
C21 H18A 0.9900 . ?
C21 H18B 0.9900 . ?
C22 H17A 0.9900 . ?
C22 H17B 0.9900 . ?
C23 C24 1.36(3) . ?
C25 C26 1.35(3) . ?
C27 C28 1.42(3) . ?
C28 C29 1.40(3) . ?
C30 C31 1.35(3) . ?
C30 H11 0.9500 . ?
O3 C47 1.31(2) . ?
S31 C43 1.75(2) . ?
S31 C41 1.78(3) . ?
S32 C44 1.71(2) . ?
S32 C42 1.74(2) . ?
S33 C45 1.78(2) . ?
S33 C43 1.77(2) . ?
S34 C45 1.70(2) . ?
S34 C44 1.76(2) . ?
S35 C47 1.695(17) . ?
S35 C46 1.77(2) . ?
S36 C46 1.80(2) . ?
S36 C48 1.81(2) . ?
S37 C50 1.74(2) . ?
S37 C49 1.74(2) . ?
S38 C51 1.71(2) . ?
S38 C49 1.78(2) . ?
C31 H43 0.9500 . ?
C41 C42 1.50(3) . ?
C41 H37A 0.9900 . ?
C41 H37B 0.9900 . ?
C42 H36A 0.9900 . ?
C42 H36B 0.9900 . ?
C43 C44 1.33(3) . ?
C45 C46 1.32(3) . ?
C47 C48 1.41(3) . ?
C48 C49 1.32(3) . ?
C50 C51 1.32(3) . ?
C50 H31 0.9500 . ?
C51 H32 0.9500 . ?
O4 C67 1.25(2) . ?
S41 C63 1.76(2) . ?
S41 C61 1.78(2) . ?
S42 C64 1.75(2) . ?
S42 C62 1.82(2) . ?
S43 C63 1.74(2) . ?
S43 C65 1.76(2) . ?
S44 C64 1.725(19) . ?
S44 C65 1.75(2) . ?
S45 C66 1.73(2) . ?
S45 C67 1.76(2) . ?
S46 C66 1.739(19) . ?
S46 C68 1.736(19) . ?
S47 C70 1.73(2) . ?
S47 C69 1.73(2) . ?
S48 C71 1.74(2) . ?
S48 C69 1.74(2) . ?
C61 C62 1.47(3) . ?
C61 H40A 0.9900 . ?
C61 H40B 0.9900 . ?
C62 H14A 0.9900 . ?
C62 H14B 0.9900 . ?
C63 C64 1.35(3) . ?
C65 C66 1.33(3) . ?
C67 C68 1.46(3) . ?
C68 C69 1.37(3) . ?
C70 C71 1.33(3) . ?
C70 H38 0.9500 . ?
C71 H39 0.9500 . ?
Fe1 Cl2 2.155(7) . ?
Fe1 Cl1 2.191(6) . ?
Fe1 Cl4 2.193(7) . ?
Fe1 Cl3 2.198(7) . ?
Fe2 Cl8 2.185(7) . ?
Fe2 Cl6 2.193(7) . ?
Fe2 Cl7 2.203(6) . ?
Fe2 Cl5 2.212(7) . ?
