#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:36:20 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180345 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/14/7201408.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_7201408
loop_
_publ_author_name
'Zhang, Bin'
'Zhang, Yan'
'Liu, Fen'
'Guo, Yanjun'
_publ_section_title
;
 Synthesis, crystal structure, and characterization of charge-transfer
 salt: (BEDT-TTF)5[Fe(C2O4)3]·(H2O)2·CH2Cl2 (BEDT-TTF =
 bis(ethylenedithio)tetrathiafulvalene)
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              2523
_journal_paper_doi               10.1039/b910483f
_journal_volume                  11
_journal_year                    2009
_chemical_formula_sum            'C57 H46 Cl2 Fe O14 S40'
_chemical_formula_weight         2364.09
_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                89.3682(4)
_cell_angle_beta                 85.1561(5)
_cell_angle_gamma                70.3330(7)
_cell_formula_units_Z            2
_cell_length_a                   11.14800(10)
_cell_length_b                   11.55000(10)
_cell_length_c                   35.3120(6)
_cell_measurement_reflns_used    36311
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      25.028
_cell_measurement_theta_min      3.395
_cell_volume                     4265.49(9)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_reduction
'HKL Denzo (Otwinowski & Minor, 1997) & maXus (Mackay et al., 1998)'
_computing_molecular_graphics    'Bruker SHELXTL V5.1 (Sheldrick, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_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  0.0783
_diffrn_reflns_av_sigmaI/netI    0.1132
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            50118
_diffrn_reflns_theta_full        25.08
_diffrn_reflns_theta_max         25.08
_diffrn_reflns_theta_min         3.40
_exptl_absorpt_coefficient_mu    1.278
_exptl_absorpt_correction_T_max  0.949
_exptl_absorpt_correction_T_min  0.828
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.841
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2400
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.530
_refine_diff_density_min         -0.686
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       0.00011(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.898
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1055
_refine_ls_number_reflns         14778
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.913
_refine_ls_R_factor_all          0.1256
_refine_ls_R_factor_gt           0.0474
_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)+(0.0419P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0900
_refine_ls_wR_factor_ref         0.1045
_reflns_number_gt                7375
_reflns_number_total             14778
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b910483f.txt
_cod_data_source_block           CCDC727213-290K
_cod_database_code               7201408
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 0.84887(7) 0.02264(6) 0.248751(19) 0.0432(2) Uani 1 1 d . . .
O1 O 0.9685(3) 0.1004(3) 0.22214(9) 0.0524(9) Uani 1 1 d . . .
O2 O 0.8120(3) 0.1675(3) 0.28350(9) 0.0599(10) Uani 1 1 d . . .
O3 O 1.0219(5) 0.2676(4) 0.22445(13) 0.131(2) Uani 1 1 d . . .
O4 O 0.8718(5) 0.3287(4) 0.29259(13) 0.1157(18) Uani 1 1 d . . .
O5 O 0.9308(3) -0.1287(3) 0.21587(9) 0.0502(9) Uani 1 1 d . . .
O6 O 0.9697(3) -0.0808(3) 0.28447(9) 0.0498(9) Uani 1 1 d . . .
O7 O 1.0696(4) -0.3161(4) 0.21695(12) 0.0966(15) Uani 1 1 d . . .
O8 O 1.1183(4) -0.2639(3) 0.28875(11) 0.0776(13) Uani 1 1 d . . .
O9 O 0.7179(3) 0.0998(3) 0.21157(9) 0.0513(10) Uani 1 1 d . . .
O10 O 0.7058(3) -0.0313(3) 0.27117(10) 0.0533(10) Uani 1 1 d . . .
O11 O 0.5150(4) 0.1278(4) 0.20103(11) 0.0749(13) Uani 1 1 d . . .
O12 O 0.5267(4) -0.0535(4) 0.25491(11) 0.0902(14) Uani 1 1 d . . .
S1 S 0.77580(13) 0.23046(11) 0.48586(4) 0.0490(4) Uani 1 1 d . . .
S2 S 0.83182(13) -0.03538(11) 0.49038(4) 0.0512(4) Uani 1 1 d . . .
S3 S 0.67898(13) 0.25721(11) 0.57628(4) 0.0467(4) Uani 1 1 d . . .
S4 S 0.73019(13) -0.00779(11) 0.57834(3) 0.0454(4) Uani 1 1 d . . .
S5 S 0.89674(14) 0.22609(12) 0.40917(4) 0.0536(4) Uani 1 1 d . . .
S6 S 0.96009(14) -0.08832(12) 0.41242(4) 0.0582(4) Uani 1 1 d . . .
S7 S 0.61091(12) 0.30167(11) 0.65817(4) 0.0469(4) Uani 1 1 d . . .
S8 S 0.67178(13) -0.01305(11) 0.66188(4) 0.0474(4) Uani 1 1 d . . .
S9 S 0.40136(13) 0.42112(11) 0.47094(4) 0.0480(4) Uani 1 1 d . . .
S10 S 0.45443(13) 0.15524(11) 0.47475(3) 0.0459(4) Uani 1 1 d . . .
S11 S 0.29878(13) 0.44752(11) 0.56048(4) 0.0483(4) Uani 1 1 d . . .
S12 S 0.35962(13) 0.18181(11) 0.56358(3) 0.0466(4) Uani 1 1 d . . .
S13 S 0.49090(13) 0.41968(11) 0.39014(4) 0.0492(4) Uani 1 1 d . . .
S14 S 0.54507(13) 0.10247(11) 0.39457(4) 0.0502(4) Uani 1 1 d . . .
S15 S 0.22090(13) 0.49562(11) 0.64182(4) 0.0463(4) Uani 1 1 d . . .
S16 S 0.29920(14) 0.17463(11) 0.64619(4) 0.0568(4) Uani 1 1 d . . .
S17 S 0.01675(13) 0.61658(11) 0.45254(4) 0.0496(4) Uani 1 1 d . . .
S18 S 0.08741(13) 0.35088(11) 0.45904(4) 0.0492(4) Uani 1 1 d . . .
S19 S 0.10135(13) 0.61445(11) 0.37136(4) 0.0472(4) Uani 1 1 d . . .
S20 S 0.18439(13) 0.29373(11) 0.37942(4) 0.0512(4) Uani 1 1 d . . .
S21 S 0.01169(12) 0.61843(11) 0.04628(3) 0.0406(3) Uani 1 1 d . . .
S22 S 0.08037(12) 0.35139(11) 0.03871(3) 0.0409(3) Uani 1 1 d . . .
S23 S 0.06987(12) 0.61607(11) 0.12671(4) 0.0426(3) Uani 1 1 d . . .
S24 S 0.15150(13) 0.29622(11) 0.11642(4) 0.0492(4) Uani 1 1 d . . .
S25 S 0.36170(12) 0.44756(11) 0.00401(4) 0.0460(4) Uani 1 1 d . . .
S26 S 0.43467(12) 0.17942(11) -0.00237(4) 0.0467(4) Uani 1 1 d . . .
S27 S 0.26626(12) 0.47411(11) -0.08007(4) 0.0444(4) Uani 1 1 d . . .
S28 S 0.34995(12) 0.20705(11) -0.08859(4) 0.0469(4) Uani 1 1 d . . .
S29 S 0.45308(12) 0.45168(12) 0.07886(4) 0.0502(4) Uani 1 1 d . . .
S30 S 0.53395(13) 0.13023(12) 0.07295(4) 0.0527(4) Uani 1 1 d . . .
S31 S 0.21171(13) 0.52663(12) -0.15953(4) 0.0559(4) Uani 1 1 d . . .
S32 S 0.30285(16) 0.20464(13) -0.16872(4) 0.0735(5) Uani 1 1 d . . .
S33 S 0.82517(13) 0.20287(12) 0.01754(4) 0.0512(4) Uani 1 1 d . . .
S34 S 0.83379(12) -0.05275(11) 0.01835(3) 0.0426(3) Uani 1 1 d . . .
S35 S 0.73500(13) 0.23104(12) -0.06710(4) 0.0523(4) Uani 1 1 d . . .
S36 S 0.74073(12) -0.02368(11) -0.06688(4) 0.0441(4) Uani 1 1 d . . .
S37 S 0.90637(12) 0.20498(11) 0.09419(4) 0.0456(4) Uani 1 1 d . . .
S38 S 0.90011(16) -0.09498(12) 0.09715(4) 0.0697(5) Uani 1 1 d . . .
S39 S 0.63952(15) 0.28097(13) -0.14385(4) 0.0671(5) Uani 1 1 d . . .
S40 S 0.64237(14) -0.01082(12) -0.14347(4) 0.0573(4) Uani 1 1 d . . .
C1 C 0.7738(4) 0.1063(4) 0.51386(13) 0.0380(12) Uani 1 1 d . . .
C2 C 0.7312(4) 0.1180(4) 0.55155(13) 0.0364(12) Uani 1 1 d . . .
C3 C 0.8599(4) 0.1410(4) 0.44660(12) 0.0346(12) Uani 1 1 d . . .
C4 C 0.8850(4) 0.0195(4) 0.44853(12) 0.0376(12) Uani 1 1 d . . .
C5 C 0.6578(4) 0.1951(4) 0.62081(12) 0.0361(12) Uani 1 1 d . . .
C6 C 0.6808(4) 0.0732(4) 0.62178(12) 0.0360(12) Uani 1 1 d . . .
C7 C 0.9581(5) 0.1173(4) 0.37055(13) 0.0529(15) Uani 1 1 d . . .
H7A H 0.9351 0.1599 0.3470 0.063 Uiso 1 1 calc R . .
H7B H 1.0507 0.0873 0.3698 0.063 Uiso 1 1 calc R . .
C8 C 0.9130(5) 0.0084(4) 0.37191(13) 0.0550(15) Uani 1 1 d . . .
H8A H 0.9467 -0.0407 0.3488 0.066 Uiso 1 1 calc R . .
H8B H 0.8204 0.0377 0.3724 0.066 Uiso 1 1 calc R . .
C9 C 0.6161(5) 0.2083(4) 0.69961(13) 0.0491(14) Uani 1 1 d . . .
H9A H 0.6355 0.2497 0.7208 0.059 Uiso 1 1 calc R . .
H9B H 0.5317 0.2030 0.7058 0.059 Uiso 1 1 calc R . .
C10 C 0.7097(4) 0.0819(4) 0.69611(13) 0.0452(13) Uani 1 1 d . . .
H10A H 0.7129 0.0435 0.7207 0.054 Uiso 1 1 calc R . .
H10B H 0.7938 0.0862 0.6886 0.054 Uiso 1 1 calc R . .
C11 C 0.3977(4) 0.2967(4) 0.49886(13) 0.0382(12) Uani 1 1 d . . .
C12 C 0.3552(4) 0.3076(4) 0.53622(13) 0.0371(12) Uani 1 1 d . . .
C13 C 0.4635(4) 0.3357(4) 0.42930(12) 0.0351(12) Uani 1 1 d . . .
C14 C 0.4870(4) 0.2132(4) 0.43076(12) 0.0346(12) Uani 1 1 d . . .
C15 C 0.2765(4) 0.3864(4) 0.60485(12) 0.0363(12) Uani 1 1 d . . .
C16 C 0.3065(4) 0.2635(4) 0.60635(13) 0.0396(13) Uani 1 1 d . . .
C17 C 0.5972(5) 0.2984(4) 0.35980(13) 0.0499(14) Uani 1 1 d . . .
H17A H 0.6130 0.3326 0.3354 0.060 Uiso 1 1 calc R . .
H17B H 0.6783 0.2657 0.3709 0.060 Uiso 1 1 calc R . .
C18 C 0.5484(5) 0.1947(4) 0.35321(12) 0.0460(13) Uani 1 1 d . . .
H18A H 0.6022 0.1422 0.3327 0.055 Uiso 1 1 calc R . .
H18B H 0.4626 0.2284 0.3451 0.055 Uiso 1 1 calc R . .
C19 C 0.2430(5) 0.3991(4) 0.68253(14) 0.0597(16) Uani 1 1 d . . .
H19A H 0.3322 0.3746 0.6876 0.072 Uiso 1 1 calc R . .
H19B H 0.1930 0.4479 0.7042 0.072 Uiso 1 1 calc R . .
C20 C 0.2088(5) 0.2878(4) 0.68021(14) 0.0564(15) Uani 1 1 d . . .
H20A H 0.1198 0.3123 0.6749 0.068 Uiso 1 1 calc R . .
H20B H 0.2156 0.2503 0.7050 0.068 Uiso 1 1 calc R . .
C21 C 0.0226(5) 0.4929(4) 0.48101(12) 0.0420(13) Uani 1 1 d . . .
C22 C 0.0850(4) 0.5295(4) 0.41118(13) 0.0368(12) Uani 1 1 d . . .
C23 C 0.1171(4) 0.4064(4) 0.41446(13) 0.0399(13) Uani 1 1 d . . .
C24 C 0.1880(4) 0.4958(4) 0.33732(13) 0.0465(14) Uani 1 1 d . . .
H24A H 0.1798 0.5305 0.3121 0.056 Uiso 1 1 calc R . .
H24B H 0.2778 0.4693 0.3418 0.056 Uiso 1 1 calc R . .
C25 C 0.1462(5) 0.3847(4) 0.33782(13) 0.0501(14) Uani 1 1 d . . .
H25A H 0.1867 0.3337 0.3155 0.060 Uiso 1 1 calc R . .
H25B H 0.0545 0.4115 0.3362 0.060 Uiso 1 1 calc R . .
C26 C 0.0193(4) 0.4939(4) 0.01787(11) 0.0321(12) Uani 1 1 d . . .
C27 C 0.0635(4) 0.5326(4) 0.08674(12) 0.0309(11) Uani 1 1 d . . .
C28 C 0.0953(4) 0.4098(4) 0.08306(12) 0.0341(12) Uani 1 1 d . . .
C29 C 0.1825(4) 0.4981(4) 0.15115(13) 0.0429(13) Uani 1 1 d . . .
H29A H 0.2648 0.4750 0.1364 0.051 Uiso 1 1 calc R . .
H29B H 0.1920 0.5314 0.1754 0.051 Uiso 1 1 calc R . .
C30 C 0.1481(5) 0.3846(4) 0.15829(13) 0.0472(14) Uani 1 1 d . . .
H30A H 0.0629 0.4084 0.1713 0.057 Uiso 1 1 calc R . .
H30B H 0.2068 0.3325 0.1752 0.057 Uiso 1 1 calc R . .
C31 C 0.3735(4) 0.3212(4) -0.02399(13) 0.0338(12) Uani 1 1 d . . .
C32 C 0.3354(4) 0.3322(4) -0.05996(13) 0.0360(12) Uani 1 1 d . . .
C33 C 0.4320(4) 0.3638(4) 0.04227(13) 0.0356(12) Uani 1 1 d . . .
C34 C 0.4643(4) 0.2402(4) 0.03940(13) 0.0368(12) Uani 1 1 d . . .
C35 C 0.2618(4) 0.4158(4) -0.12507(13) 0.0401(13) Uani 1 1 d . . .
C36 C 0.2987(4) 0.2931(4) -0.12874(13) 0.0421(13) Uani 1 1 d . . .
C37 C 0.5489(5) 0.3380(4) 0.10858(14) 0.0570(15) Uani 1 1 d . . .
H37A H 0.6365 0.3103 0.0974 0.068 Uiso 1 1 calc R . .
H37B H 0.5476 0.3757 0.1331 0.068 Uiso 1 1 calc R . .
C38 C 0.5061(5) 0.2267(4) 0.11476(13) 0.0539(15) Uani 1 1 d . . .
H38A H 0.4155 0.2549 0.1229 0.065 Uiso 1 1 calc R . .
H38B H 0.5513 0.1782 0.1350 0.065 Uiso 1 1 calc R . .
C39 C 0.2380(7) 0.4348(6) -0.20093(16) 0.111(3) Uani 1 1 d . . .
H39A H 0.1742 0.4803 -0.2176 0.134 Uiso 1 1 calc R . .
H39B H 0.3201 0.4327 -0.2131 0.134 Uiso 1 1 calc R . .
C40 C 0.2384(8) 0.3198(6) -0.20161(18) 0.128(3) Uani 1 1 d . . .
H40A H 0.2798 0.2860 -0.2262 0.154 Uiso 1 1 calc R . .
H40B H 0.1495 0.3260 -0.2020 0.154 Uiso 1 1 calc R . .
C41 C 0.8005(4) 0.0842(4) -0.00677(13) 0.0360(12) Uani 1 1 d . . .
C42 C 0.7616(4) 0.0966(4) -0.04237(13) 0.0348(12) Uani 1 1 d . . .
C43 C 0.8696(4) 0.1224(4) 0.05861(12) 0.0326(12) Uani 1 1 d . . .
C44 C 0.8714(4) 0.0046(4) 0.05921(12) 0.0353(12) Uani 1 1 d . . .
C45 C 0.6847(4) 0.1789(4) -0.10682(13) 0.0412(13) Uani 1 1 d . . .
C46 C 0.6879(4) 0.0626(4) -0.10729(12) 0.0364(12) Uani 1 1 d . . .
C47 C 0.9049(6) 0.1118(5) 0.13519(14) 0.0710(18) Uani 1 1 d . . .
H47A H 0.9567 0.1315 0.1532 0.085 Uiso 1 1 calc R . .
H47B H 0.8179 0.1378 0.1469 0.085 Uiso 1 1 calc R . .
C48 C 0.9469(7) -0.0172(6) 0.13105(16) 0.107(3) Uani 1 1 d . . .
H48A H 0.9254 -0.0482 0.1554 0.129 Uiso 1 1 calc R . .
H48B H 1.0395 -0.0441 0.1276 0.129 Uiso 1 1 calc R . .
C49 C 0.6900(9) 0.1813(6) -0.18284(18) 0.144(4) Uani 1 1 d . . .
H49A H 0.6406 0.2241 -0.2032 0.173 Uiso 1 1 calc R . .
H49B H 0.7776 0.1763 -0.1899 0.173 Uiso 1 1 calc R . .
C50 C 0.6897(6) 0.0619(5) -0.18488(15) 0.0800(19) Uani 1 1 d . . .
H50A H 0.7755 0.0105 -0.1940 0.096 Uiso 1 1 calc R . .
H50B H 0.6344 0.0592 -0.2044 0.096 Uiso 1 1 calc R . .
C51 C 0.9631(6) 0.2016(5) 0.23760(17) 0.0654(17) Uani 1 1 d . . .
C52 C 0.8752(6) 0.2389(5) 0.27441(17) 0.0669(18) Uani 1 1 d . . .
C53 C 1.0131(5) -0.2156(5) 0.23172(17) 0.0526(15) Uani 1 1 d . . .
C54 C 1.0380(5) -0.1871(5) 0.27200(16) 0.0465(14) Uani 1 1 d . . .
C55 C 0.6104(6) 0.0817(4) 0.21815(15) 0.0470(14) Uani 1 1 d . . .
C56 C 0.6108(6) -0.0093(5) 0.25060(15) 0.0490(15) Uani 1 1 d . . .
C57 C 0.4852(14) 0.3899(9) 0.2396(3) 0.239(6) Uani 1 1 d D . .
Cl11 Cl 0.5345(6) 0.4647(4) 0.27232(12) 0.201(3) Uani 0.75 1 d PD A 1
Cl21 Cl 0.4388(3) 0.4846(3) 0.20391(8) 0.1331(12) Uani 0.75 1 d PD A 1
Cl12 Cl 0.5067(16) 0.4003(17) 0.2825(4) 0.305(14) Uani 0.25 1 d PD A 2
Cl22 Cl 0.3554(7) 0.5071(10) 0.2337(3) 0.134(4) Uani 0.25 1 d PD A 2
O13 O 0.2909(4) 0.1981(4) 0.25841(14) 0.1338(19) Uani 1 1 d . . .
O14 O 1.1078(11) 0.4430(10) 0.2538(3) 0.081(4) Uani 0.40 1 d P . .
O15 O 1.0092(7) -0.4970(7) 0.2591(2) 0.088(3) Uani 0.60 1 d P . .
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'
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'
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
_geom_angle_publ_flag
O2 Fe1 O6 89.68(14) . . ?
O2 Fe1 O10 95.96(15) . . ?
O6 Fe1 O10 92.10(13) . . ?
O2 Fe1 O5 165.88(15) . . ?
O6 Fe1 O5 80.68(14) . . ?
O10 Fe1 O5 94.69(14) . . ?
O2 Fe1 O1 81.48(14) . . ?
O6 Fe1 O1 97.57(13) . . ?
O10 Fe1 O1 169.96(14) . . ?
O5 Fe1 O1 89.54(14) . . ?
O2 Fe1 O9 98.33(14) . . ?
O6 Fe1 O9 169.65(14) . . ?
O10 Fe1 O9 80.61(14) . . ?
O5 Fe1 O9 92.52(14) . . ?
O1 Fe1 O9 90.13(13) . . ?
C51 O1 Fe1 113.5(3) . . ?
C52 O2 Fe1 114.8(4) . . ?
C53 O5 Fe1 114.3(3) . . ?
C54 O6 Fe1 115.5(3) . . ?
C55 O9 Fe1 115.3(3) . . ?
C56 O10 Fe1 114.7(3) . . ?
C1 S1 C3 95.0(2) . . ?
C1 S2 C4 95.4(2) . . ?
C2 S3 C5 95.6(2) . . ?
C2 S4 C6 95.8(2) . . ?
C3 S5 C7 104.5(2) . . ?
C4 S6 C8 98.9(2) . . ?
C5 S7 C9 103.5(2) . . ?
C6 S8 C10 98.1(2) . . ?
C13 S9 C11 95.8(2) . . ?
C11 S10 C14 95.9(2) . . ?
C12 S11 C15 95.5(2) . . ?
C12 S12 C16 95.9(2) . . ?
C13 S13 C17 100.5(2) . . ?
C14 S14 C18 102.3(2) . . ?
C15 S15 C19 101.2(2) . . ?
C16 S16 C20 101.6(2) . . ?
C21 S17 C22 95.8(2) . . ?
C21 S18 C23 95.5(2) . . ?
C22 S19 C24 101.7(2) . . ?
C23 S20 C25 100.0(2) . . ?
C26 S21 C27 96.0(2) . . ?
C26 S22 C28 95.5(2) . . ?
C27 S23 C29 99.5(2) . . ?
C28 S24 C30 102.5(2) . . ?
C31 S25 C33 95.9(2) . . ?
C31 S26 C34 95.0(2) . . ?
C32 S27 C35 95.5(2) . . ?
C32 S28 C36 95.3(2) . . ?
C33 S29 C37 102.5(2) . . ?
C34 S30 C38 100.5(2) . . ?
C35 S31 C39 101.6(3) . . ?
C36 S32 C40 101.1(3) . . ?
C43 S33 C41 96.4(2) . . ?
C44 S34 C41 95.8(2) . . ?
C42 S35 C45 95.4(2) . . ?
C42 S36 C46 95.1(2) . . ?
C43 S37 C47 102.6(2) . . ?
C48 S38 C44 104.0(2) . . ?
C49 S39 C45 101.0(3) . . ?
C46 S40 C50 101.0(3) . . ?
C2 C1 S2 122.1(3) . . ?
C2 C1 S1 123.1(4) . . ?
S2 C1 S1 114.8(3) . . ?
C1 C2 S4 121.7(4) . . ?
C1 C2 S3 123.2(3) . . ?
S4 C2 S3 115.1(3) . . ?
C4 C3 S1 117.4(3) . . ?
C4 C3 S5 128.9(4) . . ?
S1 C3 S5 113.7(3) . . ?
C3 C4 S2 116.9(4) . . ?
C3 C4 S6 126.2(4) . . ?
S2 C4 S6 116.8(3) . . ?
C6 C5 S7 128.8(4) . . ?
C6 C5 S3 116.8(4) . . ?
S7 C5 S3 114.4(3) . . ?
C5 C6 S8 126.7(4) . . ?
C5 C6 S4 116.6(3) . . ?
S8 C6 S4 116.7(3) . . ?
C8 C7 S5 115.8(3) . . ?
C7 C8 S6 113.8(3) . . ?
C10 C9 S7 115.6(3) . . ?
C9 C10 S8 113.1(3) . . ?
C12 C11 S10 122.3(3) . . ?
C12 C11 S9 123.4(4) . . ?
S10 C11 S9 114.3(3) . . ?
C11 C12 S12 122.3(4) . . ?
C11 C12 S11 122.7(3) . . ?
S12 C12 S11 115.0(3) . . ?
C14 C13 S9 117.3(3) . . ?
C14 C13 S13 127.4(4) . . ?
S9 C13 S13 115.3(3) . . ?
C13 C14 S14 129.2(4) . . ?
C13 C14 S10 116.6(4) . . ?
S14 C14 S10 114.2(2) . . ?
C16 C15 S11 116.8(4) . . ?
C16 C15 S15 128.9(4) . . ?
S11 C15 S15 114.2(3) . . ?
C15 C16 S12 116.7(3) . . ?
C15 C16 S16 128.0(4) . . ?
S12 C16 S16 115.4(3) . . ?
C18 C17 S13 114.3(3) . . ?
C17 C18 S14 113.6(3) . . ?
C20 C19 S15 117.0(4) . . ?
C19 C20 S16 117.1(4) . . ?
C21 C21 S18 122.2(5) 2_566 . ?
C21 C21 S17 122.3(5) 2_566 . ?
S18 C21 S17 115.6(2) . . ?
C23 C22 S19 129.1(4) . . ?
C23 C22 S17 116.0(3) . . ?
S19 C22 S17 115.0(3) . . ?
C22 C23 S20 128.2(4) . . ?
C22 C23 S18 117.2(4) . . ?
S20 C23 S18 114.6(3) . . ?
C25 C24 S19 115.3(3) . . ?
C24 C25 S20 113.6(3) . . ?
C26 C26 S22 122.3(5) 2_565 . ?
C26 C26 S21 123.0(4) 2_565 . ?
S22 C26 S21 114.8(2) . . ?
C28 C27 S23 127.6(3) . . ?
C28 C27 S21 116.3(3) . . ?
S23 C27 S21 116.1(2) . . ?
C27 C28 S24 129.3(4) . . ?
C27 C28 S22 117.2(3) . . ?
S24 C28 S22 113.5(3) . . ?
C30 C29 S23 115.0(3) . . ?
C29 C30 S24 114.9(3) . . ?
C32 C31 S25 122.5(3) . . ?
C32 C31 S26 122.6(4) . . ?
S25 C31 S26 115.0(3) . . ?
C31 C32 S28 123.0(3) . . ?
C31 C32 S27 122.0(4) . . ?
S28 C32 S27 115.0(3) . . ?
C34 C33 S29 128.9(4) . . ?
C34 C33 S25 116.5(4) . . ?
S29 C33 S25 114.6(3) . . ?
C33 C34 S26 117.5(3) . . ?
C33 C34 S30 127.9(4) . . ?
S26 C34 S30 114.6(3) . . ?
C36 C35 S31 128.8(4) . . ?
C36 C35 S27 116.5(4) . . ?
S31 C35 S27 114.7(3) . . ?
C35 C36 S32 128.8(4) . . ?
C35 C36 S28 117.3(4) . . ?
S32 C36 S28 114.0(3) . . ?
C38 C37 S29 114.3(3) . . ?
C37 C38 S30 113.4(3) . . ?
C40 C39 S31 124.8(5) . . ?
C39 C40 S32 126.9(5) . . ?
C42 C41 S33 122.6(3) . . ?
C42 C41 S34 123.3(4) . . ?
S33 C41 S34 114.0(3) . . ?
C41 C42 S35 122.3(4) . . ?
C41 C42 S36 122.3(3) . . ?
S35 C42 S36 115.3(3) . . ?
C44 C43 S33 116.7(3) . . ?
C44 C43 S37 128.2(3) . . ?
S33 C43 S37 115.0(3) . . ?
C43 C44 S34 117.1(3) . . ?
C43 C44 S38 127.4(4) . . ?
S34 C44 S38 115.4(3) . . ?
C46 C45 S35 117.7(3) . . ?
C46 C45 S39 124.7(4) . . ?
S35 C45 S39 117.5(3) . . ?
C45 C46 S40 126.4(4) . . ?
C45 C46 S36 116.4(4) . . ?
S40 C46 S36 117.2(3) . . ?
C48 C47 S37 119.8(4) . . ?
C47 C48 S38 124.4(5) . . ?
C50 C49 S39 127.0(5) . . ?
C49 C50 S40 120.9(5) . . ?
O3 C51 O1 123.9(6) . . ?
O3 C51 C52 120.6(6) . . ?
O1 C51 C52 115.6(5) . . ?
O4 C52 O2 125.5(6) . . ?
O4 C52 C51 120.1(6) . . ?
O2 C52 C51 114.4(5) . . ?
O7 C53 O5 124.1(6) . . ?
O7 C53 C54 120.5(6) . . ?
O5 C53 C54 115.4(5) . . ?
O8 C54 O6 126.3(5) . . ?
O8 C54 C53 119.7(6) . . ?
O6 C54 C53 114.0(5) . . ?
O11 C55 O9 126.0(5) . . ?
O11 C55 C56 120.8(5) . . ?
O9 C55 C56 113.2(5) . . ?
O12 C56 O10 125.5(5) . . ?
O12 C56 C55 120.2(6) . . ?
O10 C56 C55 114.3(5) . . ?
Cl12 C57 Cl22 103.8(10) . . ?
Cl12 C57 Cl21 137.3(10) . . ?
Cl22 C57 Cl21 46.8(4) . . ?
Cl12 C57 Cl11 33.9(8) . . ?
Cl22 C57 Cl11 93.5(6) . . ?
Cl21 C57 Cl11 107.8(5) . . ?
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 O2 1.993(3) . ?
Fe1 O6 2.001(3) . ?
Fe1 O10 2.001(3) . ?
Fe1 O5 2.007(3) . ?
Fe1 O1 2.011(3) . ?
Fe1 O9 2.018(3) . ?
O1 C51 1.276(6) . ?
O2 C52 1.276(6) . ?
O3 C51 1.226(6) . ?
O4 C52 1.214(6) . ?
O5 C53 1.272(6) . ?
O6 C54 1.267(6) . ?
O7 C53 1.217(6) . ?
O8 C54 1.217(5) . ?
O9 C55 1.285(5) . ?
O10 C56 1.288(6) . ?
O11 C55 1.225(5) . ?
O12 C56 1.208(5) . ?
S1 C1 1.739(4) . ?
S1 C3 1.740(4) . ?
S2 C1 1.735(5) . ?
S2 C4 1.738(4) . ?
S3 C2 1.733(5) . ?
S3 C5 1.752(4) . ?
S4 C2 1.727(4) . ?
S4 C6 1.753(5) . ?
S5 C3 1.742(4) . ?
S5 C7 1.791(5) . ?
S6 C4 1.741(5) . ?
S6 C8 1.808(5) . ?
S7 C5 1.737(5) . ?
S7 C9 1.802(4) . ?
S8 C6 1.738(4) . ?
S8 C10 1.808(5) . ?
S9 C13 1.736(4) . ?
S9 C11 1.744(4) . ?
S10 C11 1.743(5) . ?
S10 C14 1.743(4) . ?
S11 C12 1.731(4) . ?
S11 C15 1.745(4) . ?
S12 C12 1.725(4) . ?
S12 C16 1.740(5) . ?
S13 C13 1.745(4) . ?
S13 C17 1.793(5) . ?
S14 C14 1.739(5) . ?
S14 C18 1.804(4) . ?
S15 C15 1.747(5) . ?
S15 C19 1.792(5) . ?
S16 C16 1.745(4) . ?
S16 C20 1.764(5) . ?
S17 C21 1.724(4) . ?
S17 C22 1.747(5) . ?
S18 C21 1.718(5) . ?
S18 C23 1.741(5) . ?
S19 C22 1.737(4) . ?
S19 C24 1.790(4) . ?
S20 C23 1.734(5) . ?
S20 C25 1.793(5) . ?
S21 C26 1.737(4) . ?
S21 C27 1.755(4) . ?
S22 C26 1.737(4) . ?
S22 C28 1.755(4) . ?
S23 C27 1.737(4) . ?
S23 C29 1.784(4) . ?
S24 C28 1.743(4) . ?
S24 C30 1.797(5) . ?
S25 C31 1.733(4) . ?
S25 C33 1.736(4) . ?
S26 C31 1.743(4) . ?
S26 C34 1.743(5) . ?
S27 C32 1.733(4) . ?
S27 C35 1.744(5) . ?
S28 C32 1.728(5) . ?
S28 C36 1.746(5) . ?
S29 C33 1.731(5) . ?
S29 C37 1.783(4) . ?
S30 C34 1.754(4) . ?
S30 C38 1.801(5) . ?
S31 C35 1.741(5) . ?
S31 C39 1.761(6) . ?
S32 C36 1.740(5) . ?
S32 C40 1.760(6) . ?
S33 C43 1.730(4) . ?
S33 C41 1.735(4) . ?
S34 C44 1.734(4) . ?
S34 C41 1.748(4) . ?
S35 C42 1.722(4) . ?
S35 C45 1.738(5) . ?
S36 C42 1.735(5) . ?
S36 C46 1.758(4) . ?
S37 C43 1.741(4) . ?
S37 C47 1.797(5) . ?
S38 C48 1.720(6) . ?
S38 C44 1.735(4) . ?
S39 C49 1.734(7) . ?
S39 C45 1.741(4) . ?
S40 C46 1.741(5) . ?
S40 C50 1.806(5) . ?
C1 C2 1.367(6) . ?
C3 C4 1.337(6) . ?
C5 C6 1.344(5) . ?
C7 C8 1.502(6) . ?
C9 C10 1.481(6) . ?
C11 C12 1.356(6) . ?
C13 C14 1.351(5) . ?
C15 C16 1.345(5) . ?
C17 C18 1.500(5) . ?
C19 C20 1.462(6) . ?
C21 C21 1.384(8) 2_566 ?
C22 C23 1.351(5) . ?
C24 C25 1.505(5) . ?
C26 C26 1.359(8) 2_565 ?
C27 C28 1.346(5) . ?
C29 C30 1.497(5) . ?
C31 C32 1.364(6) . ?
C33 C34 1.352(6) . ?
C35 C36 1.340(6) . ?
C37 C38 1.522(6) . ?
C39 C40 1.327(7) . ?
C41 C42 1.355(6) . ?
C43 C44 1.354(5) . ?
C45 C46 1.333(6) . ?
C47 C48 1.409(7) . ?
C49 C50 1.383(7) . ?
C51 C52 1.533(8) . ?
C53 C54 1.532(7) . ?
C55 C56 1.546(7) . ?
C57 Cl12 1.568(14) . ?
C57 Cl22 1.641(12) . ?
C57 Cl21 1.658(10) . ?
C57 Cl11 1.684(10) . ?
O14 O15 1.085(10) 1_565 ?
O15 O14 1.085(10) 1_545 ?
