#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:04:51 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179555 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/24/4502420.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_4502420
loop_
_publ_author_name
'Zhang, Bin'
'Kurmoo, Mohamedally'
'Mori, Takehiko'
'Zhang, Yan'
'Pratt, Francis Laurence'
'Zhu, Daoben'
_publ_section_title
;
 Polymorphism in Hybrid Organic−Inorganic Bilayered Magnetic
 Conductors (BEDT-TTF)3(FeIIICl4)2, BEDT-TTF =
 bis(ethylenedithio)tetrathiafulvalene
;
_journal_issue                   2
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              782
_journal_paper_doi               10.1021/cg9011718
_journal_volume                  10
_journal_year                    2010
_chemical_formula_sum            'C30 H24 Cl8 Fe2 S24'
_chemical_formula_weight         1549.23
_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                100.7380(10)
_cell_angle_beta                 96.8750(10)
_cell_angle_gamma                90.0170(10)
_cell_formula_units_Z            4
_cell_length_a                   13.4440(2)
_cell_length_b                   14.6761(2)
_cell_length_c                   28.1529(5)
_cell_measurement_reflns_used    49140
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      3.395
_cell_volume                     5416.76(15)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       KappaCCD
_computing_data_reduction
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'XP(Bruker, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.948
_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  0.0840
_diffrn_reflns_av_sigmaI/netI    0.1602
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            71160
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         3.43
_exptl_absorpt_coefficient_mu    1.885
_exptl_absorpt_correction_T_max  0.887
_exptl_absorpt_correction_T_min  0.580
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
Gaussian integration (Coppens, 1970)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.900
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3104
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.141
_refine_diff_density_min         -1.009
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.815
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1153
_refine_ls_number_reflns         23639
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.815
_refine_ls_R_factor_all          0.1777
_refine_ls_R_factor_gt           0.0454
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0388P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0888
_refine_ls_wR_factor_ref         0.1137
_reflns_number_gt                8057
_reflns_number_total             23639
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg9011718_si_003.cif
_cod_data_source_block           CCDC642828-200K
_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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               4502420
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 0.83127(7) 0.09541(6) 0.18721(4) 0.0310(3) Uani 1 1 d .
Fe2 Fe 1.01204(7) -0.40111(6) 0.18780(4) 0.0306(3) Uani 1 1 d .
Fe3 Fe 0.51271(7) -0.40495(6) 0.18734(4) 0.0312(3) Uani 1 1 d .
Fe4 Fe 0.33161(7) -0.90144(6) 0.18793(4) 0.0312(3) Uani 1 1 d .
Cl1 Cl 0.77305(14) 0.07459(12) 0.11003(7) 0.0510(5) Uani 1 1 d .
Cl2 Cl 0.92090(14) -0.02400(11) 0.19982(7) 0.0511(6) Uani 1 1 d .
Cl3 Cl 0.70549(14) 0.10727(12) 0.23001(8) 0.0579(6) Uani 1 1 d .
Cl4 Cl 0.92335(14) 0.22270(11) 0.20859(7) 0.0498(6) Uani 1 1 d .
Cl5 Cl 1.02992(14) -0.42270(12) 0.11034(7) 0.0508(5) Uani 1 1 d .
Cl6 Cl 0.65959(14) -0.39303(12) 0.23053(8) 0.0571(6) Uani 1 1 d .
Cl7 Cl 1.16065(14) -0.38465(13) 0.22943(8) 0.0570(6) Uani 1 1 d .
Cl8 Cl 0.92914(14) -0.27582(11) 0.20978(7) 0.0518(6) Uani 1 1 d .
Cl9 Cl 0.43099(14) -0.27754(11) 0.20849(7) 0.0492(6) Uani 1 1 d .
Cl10 Cl 0.53288(14) -0.42580(12) 0.11031(7) 0.0503(5) Uani 1 1 d .
Cl11 Cl 0.93217(13) -0.52183(11) 0.20118(7) 0.0475(5) Uani 1 1 d .
Cl12 Cl 0.42898(14) -0.52441(11) 0.19981(7) 0.0516(6) Uani 1 1 d .
Cl13 Cl 0.42558(14) -0.77562(11) 0.20969(7) 0.0520(6) Uani 1 1 d .
Cl14 Cl 0.27437(14) -0.92316(12) 0.11065(7) 0.0509(5) Uani 1 1 d .
Cl15 Cl 0.20447(14) -0.88505(12) 0.23000(8) 0.0577(6) Uani 1 1 d .
Cl16 Cl 0.41835(13) -1.02218(11) 0.20125(7) 0.0483(5) Uani 1 1 d .
S1 S 1.25583(13) -0.35548(12) 0.45859(7) 0.0373(5) Uani 1 1 d .
S2 S 1.47133(13) -0.37899(11) 0.48206(7) 0.0299(5) Uani 1 1 d .
S3 S 1.22288(13) -0.36620(12) 0.56928(7) 0.0389(5) Uani 1 1 d .
S4 S 1.43477(12) -0.40782(11) 0.58965(7) 0.0296(5) Uani 1 1 d .
S5 S 1.26582(12) -0.33732(11) 0.35652(7) 0.0325(5) Uani 1 1 d .
S6 S 1.52499(13) -0.35407(13) 0.38769(7) 0.0467(5) Uani 1 1 d .
S7 S 1.17295(13) -0.36962(14) 0.66746(7) 0.0472(5) Uani 1 1 d .
S8 S 1.42638(13) -0.42068(12) 0.69250(7) 0.0398(5) Uani 1 1 d .
S9 S 0.89002(12) -0.09191(11) 0.41042(7) 0.0299(5) Uani 1 1 d .
S10 S 0.68827(13) -0.13386(12) 0.43079(7) 0.0391(5) Uani 1 1 d .
S11 S 0.98017(12) -0.12114(11) 0.51793(7) 0.0293(5) Uani 1 1 d .
S12 S 0.77660(13) -0.14442(12) 0.54127(7) 0.0368(5) Uani 1 1 d .
S13 S 0.83032(13) -0.07928(12) 0.30744(7) 0.0401(5) Uani 1 1 d .
S14 S 0.58919(13) -0.13056(14) 0.33244(7) 0.0471(5) Uani 1 1 d .
S15 S 1.08102(13) -0.14621(14) 0.61213(7) 0.0473(5) Uani 1 1 d .
S16 S 0.83775(12) -0.16299(11) 0.64329(7) 0.0319(5) Uani 1 1 d .
S17 S 0.75632(13) -0.37736(13) 0.45565(7) 0.0374(5) Uani 1 1 d .
S18 S 0.97371(13) -0.37880(12) 0.48325(7) 0.0303(5) Uani 1 1 d .
S19 S 0.72190(13) -0.38931(13) 0.56596(7) 0.0406(5) Uani 1 1 d .
S20 S 0.93696(12) -0.41688(11) 0.58938(6) 0.0303(5) Uani 1 1 d .
S21 S 0.77067(13) -0.34807(12) 0.35524(7) 0.0331(5) Uani 1 1 d .
S22 S 1.02819(13) -0.33397(14) 0.39278(7) 0.0502(6) Uani 1 1 d .
S23 S 0.67005(14) -0.39188(14) 0.66357(8) 0.0505(6) Uani 1 1 d .
S24 S 0.92591(13) -0.43258(12) 0.69169(7) 0.0379(5) Uani 1 1 d .
S25 S 1.39200(12) -0.08323(11) 0.41067(7) 0.0316(5) Uani 1 1 d .
S26 S 1.18885(13) -0.11031(13) 0.43396(7) 0.0409(5) Uani 1 1 d .
S27 S 1.48227(13) -0.12130(12) 0.51675(7) 0.0308(5) Uani 1 1 d .
S28 S 1.27850(13) -0.12273(13) 0.54438(7) 0.0381(5) Uani 1 1 d .
S29 S 1.33001(13) -0.06771(12) 0.30828(7) 0.0383(5) Uani 1 1 d .
S30 S 1.08830(14) -0.10795(14) 0.33627(8) 0.0498(6) Uani 1 1 d .
S31 S 1.58168(13) -0.16569(14) 0.60740(8) 0.0502(6) Uani 1 1 d .
S32 S 1.34290(12) -0.15173(11) 0.64488(7) 0.0330(5) Uani 1 1 d .
S33 S 1.10859(14) -0.57298(13) 0.99392(8) 0.0501(6) Uani 1 1 d .
S34 S 1.27628(14) -0.54425(13) 1.07041(7) 0.0461(5) Uani 1 1 d .
S35 S 1.22398(14) -0.45218(13) 0.93105(7) 0.0482(6) Uani 1 1 d .
S36 S 1.39210(14) -0.42467(13) 1.00710(8) 0.0495(6) Uani 1 1 d .
S37 S 0.99251(15) -0.69688(14) 1.03695(8) 0.0601(7) Uani 1 1 d .
S38 S 1.19556(15) -0.66240(14) 1.13102(8) 0.0600(6) Uani 1 1 d .
S39 S 1.30500(16) -0.33419(14) 0.87043(8) 0.0621(7) Uani 1 1 d .
S40 S 1.50891(15) -0.30173(14) 0.96330(8) 0.0591(6) Uani 1 1 d .
S41 S 1.49148(14) -0.95267(13) 0.93059(7) 0.0473(6) Uani 1 1 d .
S42 S 1.36101(14) -0.92650(13) 1.00646(8) 0.0506(6) Uani 1 1 d .
S43 S 1.38029(16) -0.83366(14) 0.87035(9) 0.0629(7) Uani 1 1 d .
S44 S 1.22223(15) -0.80286(14) 0.96347(9) 0.0624(7) Uani 1 1 d .
S45 S 1.13818(15) -0.07488(13) -0.00664(7) 0.0490(6) Uani 1 1 d .
S46 S 1.00858(14) -0.04487(13) 0.06994(7) 0.0467(5) Uani 1 1 d .
S47 S 1.27581(15) -0.19817(14) 0.03706(8) 0.0579(6) Uani 1 1 d .
S48 S 1.11977(16) -0.16222(14) 0.13119(8) 0.0598(6) Uani 1 1 d .
C1 C 1.3529(5) -0.3722(4) 0.5016(2) 0.0262(17) Uani 1 1 d .
C2 C 1.3379(4) -0.3820(4) 0.5471(2) 0.0243(17) Uani 1 1 d .
C3 C 1.3303(5) -0.3508(4) 0.4120(2) 0.0226(16) Uani 1 1 d .
C4 C 1.4288(5) -0.3585(4) 0.4245(2) 0.0258(17) Uani 1 1 d .
C5 C 1.2637(5) -0.3853(4) 0.6278(2) 0.0355(18) Uani 1 1 d .
C6 C 1.3613(5) -0.4039(4) 0.6373(2) 0.0298(17) Uani 1 1 d .
C7 C 1.3671(4) -0.3163(6) 0.3239(2) 0.070(3) Uani 1 1 d .
H7A H 1.3405 -0.3261 0.2889 0.084 Uiso 1 1 calc R
H7B H 1.3864 -0.2497 0.3340 0.084 Uiso 1 1 calc R
C8 C 1.4548(5) -0.3667(5) 0.3277(2) 0.049(2) Uani 1 1 d .
H8A H 1.4995 -0.3483 0.3054 0.059 Uiso 1 1 calc R
H8B H 1.4370 -0.4332 0.3160 0.059 Uiso 1 1 calc R
C9 C 1.2394(5) -0.3933(5) 0.7229(2) 0.046(2) Uani 1 1 d .
H9A H 1.2032 -0.3642 0.7503 0.055 Uiso 1 1 calc R
H9B H 1.2370 -0.4612 0.7215 0.055 Uiso 1 1 calc R
C10 C 1.3455(5) -0.3612(4) 0.7339(2) 0.0425(19) Uani 1 1 d .
H10A H 1.3707 -0.3694 0.7673 0.051 Uiso 1 1 calc R
H10B H 1.3489 -0.2940 0.7333 0.051 Uiso 1 1 calc R
C11 C 0.8144(5) -0.1185(4) 0.4525(2) 0.0276(17) Uani 1 1 d .
C12 C 0.8520(5) -0.1273(4) 0.4986(2) 0.0267(17) Uani 1 1 d .
C13 C 0.7926(5) -0.0971(4) 0.3627(2) 0.0270(17) Uani 1 1 d .
C14 C 0.7002(5) -0.1159(4) 0.3724(2) 0.0315(17) Uani 1 1 d .
C15 C 0.9675(5) -0.1406(4) 0.5766(2) 0.0222(16) Uani 1 1 d .
C16 C 0.8732(4) -0.1492(4) 0.5870(2) 0.0212(16) Uani 1 1 d .
C17 C 0.7282(5) -0.1390(4) 0.2663(2) 0.0393(19) Uani 1 1 d .
H17A H 0.7367 -0.1318 0.2328 0.047 Uiso 1 1 calc R
H17B H 0.7313 -0.2060 0.2674 0.047 Uiso 1 1 calc R
C18 C 0.6275(5) -0.1056(5) 0.2774(3) 0.048(2) Uani 1 1 d .
H18A H 0.5773 -0.1336 0.2498 0.057 Uiso 1 1 calc R
H18B H 0.6268 -0.0376 0.2792 0.057 Uiso 1 1 calc R
C19 C 1.0376(6) -0.1324(5) 0.6722(2) 0.064(3) Uani 1 1 d .
H19A H 1.0941 -0.1448 0.6959 0.077 Uiso 1 1 calc R
H19B H 1.0189 -0.0670 0.6822 0.077 Uiso 1 1 calc R
C20 C 0.9549(5) -0.1904(5) 0.6752(3) 0.059(2) Uani 1 1 d .
H20A H 0.9464 -0.1865 0.7100 0.071 Uiso 1 1 calc R
H20B H 0.9709 -0.2554 0.6620 0.071 Uiso 1 1 calc R
C21 C 0.8552(4) -0.3863(4) 0.5013(2) 0.0261(17) Uani 1 1 d .
C22 C 0.8412(5) -0.3976(4) 0.5466(2) 0.0278(17) Uani 1 1 d .
C23 C 0.8319(5) -0.3580(4) 0.4126(2) 0.0231(16) Uani 1 1 d .
C24 C 0.9321(5) -0.3561(4) 0.4255(2) 0.0262(17) Uani 1 1 d .
C25 C 0.7652(5) -0.4042(4) 0.6255(2) 0.0311(18) Uani 1 1 d .
C26 C 0.8628(5) -0.4173(4) 0.6361(2) 0.0269(17) Uani 1 1 d .
C27 C 0.8773(5) -0.3834(5) 0.3198(3) 0.057(2) Uani 1 1 d .
H27A H 0.8937 -0.4482 0.3224 0.069 Uiso 1 1 calc R
H27B H 0.8550 -0.3826 0.2851 0.069 Uiso 1 1 calc R
C28 C 0.9637(6) -0.3293(5) 0.3338(2) 0.061(2) Uani 1 1 d .
H28A H 0.9463 -0.2640 0.3330 0.073 Uiso 1 1 calc R
H28B H 1.0105 -0.3482 0.3094 0.073 Uiso 1 1 calc R
C29 C 0.7372(5) -0.4130(5) 0.7201(3) 0.051(2) Uani 1 1 d .
H29A H 0.6989 -0.3856 0.7470 0.062 Uiso 1 1 calc R
H29B H 0.7379 -0.4808 0.7189 0.062 Uiso 1 1 calc R
C30 C 0.8417(5) -0.3768(5) 0.7325(3) 0.048(2) Uani 1 1 d .
H30A H 0.8664 -0.3848 0.7660 0.058 Uiso 1 1 calc R
H30B H 0.8425 -0.3094 0.7321 0.058 Uiso 1 1 calc R
C31 C 1.3167(5) -0.1030(4) 0.4532(2) 0.0267(17) Uani 1 1 d .
C32 C 1.3547(4) -0.1145(4) 0.4987(2) 0.0255(16) Uani 1 1 d .
C33 C 1.2941(4) -0.0810(4) 0.3642(2) 0.0271(17) Uani 1 1 d .
C34 C 1.2020(5) -0.0949(4) 0.3745(2) 0.0282(17) Uani 1 1 d .
C35 C 1.4692(5) -0.1438(4) 0.5740(2) 0.0274(17) Uani 1 1 d .
C36 C 1.3760(5) -0.1423(4) 0.5877(2) 0.0254(17) Uani 1 1 d .
C37 C 1.2251(5) -0.1229(5) 0.2674(3) 0.050(2) Uani 1 1 d .
H37A H 1.2331 -0.1144 0.2340 0.060 Uiso 1 1 calc R
H37B H 1.2260 -0.1903 0.2675 0.060 Uiso 1 1 calc R
C38 C 1.1271(5) -0.0872(5) 0.2796(3) 0.049(2) Uani 1 1 d .
H38A H 1.0754 -0.1149 0.2528 0.059 Uiso 1 1 calc R
H38B H 1.1281 -0.0194 0.2807 0.059 Uiso 1 1 calc R
C39 C 1.5474(5) -0.1691(5) 0.6665(3) 0.054(2) Uani 1 1 d .
H39A H 1.5384 -0.2350 0.6687 0.065 Uiso 1 1 calc R
H39B H 1.6048 -0.1437 0.6907 0.065 Uiso 1 1 calc R
C40 C 1.4634(5) -0.1234(7) 0.6803(2) 0.090(3) Uani 1 1 d .
H40A H 1.4765 -0.0563 0.6822 0.108 Uiso 1 1 calc R
H40B H 1.4570 -0.1322 0.7139 0.108 Uiso 1 1 calc R
C41 C 1.2266(5) -0.5238(4) 1.0143(3) 0.042(2) Uani 1 1 d .
C42 C 1.2746(5) -0.4726(4) 0.9872(3) 0.0388(19) Uani 1 1 d .
C43 C 1.1012(5) -0.6300(4) 1.0422(3) 0.040(2) Uani 1 1 d .
C44 C 1.1786(5) -0.6170(4) 1.0783(3) 0.0388(19) Uani 1 1 d .
C45 C 1.3211(5) -0.3798(4) 0.9235(3) 0.040(2) Uani 1 1 d .
C46 C 1.3998(5) -0.3663(4) 0.9592(3) 0.042(2) Uani 1 1 d .
C47 C 0.9944(6) -0.7106(5) 1.0987(3) 0.066(3) Uani 1 1 d .
H47A H 0.9814 -0.6500 1.1188 0.079 Uiso 1 1 calc R
H47B H 0.9395 -0.7542 1.1007 0.079 Uiso 1 1 calc R
C48 C 1.0924(5) -0.7465(5) 1.1197(3) 0.075(3) Uani 1 1 d .
H48A H 1.1106 -0.8020 1.0968 0.090 Uiso 1 1 calc R
H48B H 1.0827 -0.7659 1.1507 0.090 Uiso 1 1 calc R
C49 C 1.4100(5) -0.2523(5) 0.8820(3) 0.063(2) Uani 1 1 d .
H49A H 1.4189 -0.2320 0.8512 0.075 Uiso 1 1 calc R
H49B H 1.3926 -0.1970 0.9053 0.075 Uiso 1 1 calc R
C50 C 1.5059(5) -0.2864(5) 0.9015(3) 0.065(2) Uani 1 1 d .
H50A H 1.5601 -0.2419 0.8996 0.078 Uiso 1 1 calc R
H50B H 1.5194 -0.3465 0.8810 0.078 Uiso 1 1 calc R
C51 C 1.4688(5) -0.9739(4) 0.9869(3) 0.039(2) Uani 1 1 d .
C52 C 1.3904(5) -0.8804(4) 0.9231(3) 0.042(2) Uani 1 1 d .
C53 C 1.3300(5) -0.8686(4) 0.9589(3) 0.044(2) Uani 1 1 d .
C54 C 1.2821(5) -0.7515(5) 0.8829(3) 0.069(3) Uani 1 1 d .
H54A H 1.3115 -0.6972 0.9068 0.082 Uiso 1 1 calc R
H54B H 1.2579 -0.7296 0.8525 0.082 Uiso 1 1 calc R
C55 C 1.1939(6) -0.7871(5) 0.9023(3) 0.070(3) Uani 1 1 d .
H55A H 1.1704 -0.8470 0.8815 0.084 Uiso 1 1 calc R
H55B H 1.1387 -0.7427 0.9005 0.084 Uiso 1 1 calc R
C56 C 1.0301(5) -0.0253(4) 0.0136(3) 0.041(2) Uani 1 1 d .
C57 C 1.1691(5) -0.1311(4) 0.0420(3) 0.040(2) Uani 1 1 d .
C58 C 1.1091(5) -0.1174(4) 0.0779(3) 0.042(2) Uani 1 1 d .
C59 C 1.3043(6) -0.2129(5) 0.0988(3) 0.065(3) Uani 1 1 d .
H59A H 1.3587 -0.2580 0.1004 0.078 Uiso 1 1 calc R
H59B H 1.3298 -0.1529 0.1189 0.078 Uiso 1 1 calc R
C60 C 1.2175(5) -0.2458(5) 0.1206(3) 0.072(3) Uani 1 1 d .
H60A H 1.2432 -0.2635 0.1519 0.086 Uiso 1 1 calc R
H60B H 1.1877 -0.3023 0.0986 0.086 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'
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
Cl3 Fe1 Cl1 108.81(9) .
Cl3 Fe1 Cl2 110.07(8) .
Cl1 Fe1 Cl2 108.58(8) .
Cl3 Fe1 Cl4 108.81(8) .
Cl1 Fe1 Cl4 110.56(8) .
Cl2 Fe1 Cl4 109.99(8) .
Cl8 Fe2 Cl7 108.14(8) .
Cl8 Fe2 Cl11 109.92(8) .
Cl7 Fe2 Cl11 110.89(8) .
Cl8 Fe2 Cl5 111.23(8) .
Cl7 Fe2 Cl5 108.29(8) .
Cl11 Fe2 Cl5 108.37(8) .
Cl6 Fe3 Cl10 108.90(8) .
Cl6 Fe3 Cl12 110.04(8) .
Cl10 Fe3 Cl12 108.59(8) .
Cl6 Fe3 Cl9 108.84(8) .
Cl10 Fe3 Cl9 110.52(8) .
Cl12 Fe3 Cl9 109.93(8) .
Cl15 Fe4 Cl14 108.43(9) .
Cl15 Fe4 Cl13 108.06(8) .
Cl14 Fe4 Cl13 111.17(8) .
Cl15 Fe4 Cl16 110.75(8) .
Cl14 Fe4 Cl16 108.39(8) .
Cl13 Fe4 Cl16 110.05(8) .
C1 S1 C3 96.0(3) .
C4 S2 C1 94.2(3) .
C2 S3 C5 96.4(3) .
C6 S4 C2 95.9(3) .
C3 S5 C7 101.1(3) .
C4 S6 C8 101.7(3) .
C5 S7 C9 102.7(3) .
C6 S8 C10 99.6(3) .
C11 S9 C13 95.4(3) .
C11 S10 C14 96.0(3) .
C12 S11 C15 94.7(3) .
C12 S12 C16 95.7(3) .
C13 S13 C17 98.9(3) .
C14 S14 C18 103.0(3) .
C15 S15 C19 99.7(3) .
C16 S16 C20 102.0(3) .
C23 S17 C21 95.8(3) .
C21 S18 C24 95.9(3) .
C22 S19 C25 94.1(3) .
C22 S20 C26 96.0(3) .
C23 S21 C27 97.1(3) .
C24 S22 C28 103.1(3) .
C25 S23 C29 101.5(3) .
C26 S24 C30 100.3(3) .
C31 S25 C33 95.6(3) .
C31 S26 C34 94.4(3) .
C35 S27 C32 95.6(3) .
C36 S28 C32 95.7(3) .
C33 S29 C37 100.6(3) .
C34 S30 C38 101.7(3) .
C35 S31 C39 103.7(3) .
C36 S32 C40 98.6(3) .
C41 S33 C43 96.2(4) .
C41 S34 C44 96.7(4) .
C42 S35 C45 96.1(4) .
C42 S36 C46 96.7(4) .
C43 S37 C47 99.7(4) .
C44 S38 C48 100.8(4) .
C45 S39 C49 100.3(4) .
C46 S40 C50 100.5(4) .
C51 S41 C52 96.2(3) .
C51 S42 C53 96.6(4) .
C52 S43 C54 99.9(4) .
C53 S44 C55 100.5(4) .
C56 S45 C57 96.0(3) .
C56 S46 C58 96.7(3) .
C57 S47 C59 100.0(4) .
C58 S48 C60 101.4(4) .
C2 C1 S1 122.3(5) .
C2 C1 S2 122.2(5) .
S1 C1 S2 115.5(4) .
C1 C2 S3 123.3(5) .
C1 C2 S4 122.7(5) .
S3 C2 S4 114.0(4) .
C4 C3 S5 129.5(5) .
C4 C3 S1 114.9(5) .
S5 C3 S1 115.5(4) .
C3 C4 S2 119.2(5) .
C3 C4 S6 127.2(5) .
S2 C4 S6 113.5(4) .
C6 C5 S7 128.5(6) .
C6 C5 S3 116.8(5) .
S7 C5 S3 114.6(4) .
C5 C6 S8 128.1(6) .
C5 C6 S4 116.9(5) .
S8 C6 S4 115.0(4) .
C8 C7 S5 120.2(6) .
C7 C8 S6 116.8(5) .
C10 C9 S7 116.3(5) .
C9 C10 S8 114.1(5) .
C12 C11 S10 122.8(5) .
C12 C11 S9 122.6(5) .
S10 C11 S9 114.6(4) .
C11 C12 S12 122.4(5) .
C11 C12 S11 121.9(5) .
S12 C12 S11 115.6(4) .
C14 C13 S9 116.8(5) .
C14 C13 S13 128.5(5) .
S9 C13 S13 114.7(4) .
C13 C14 S10 117.2(5) .
C13 C14 S14 128.0(6) .
S10 C14 S14 114.7(4) .
C16 C15 S15 130.1(5) .
C16 C15 S11 116.4(5) .
S15 C15 S11 113.5(4) .
C15 C16 S12 117.5(5) .
C15 C16 S16 126.4(5) .
S12 C16 S16 116.1(3) .
C18 C17 S13 114.0(5) .
C17 C18 S14 115.5(5) .
C20 C19 S15 115.4(5) .
C19 C20 S16 115.0(5) .
C22 C21 S18 122.5(5) .
C22 C21 S17 123.4(5) .
S18 C21 S17 114.1(4) .
C21 C22 S20 123.4(5) .
C21 C22 S19 121.1(5) .
S20 C22 S19 115.5(4) .
C24 C23 S17 117.3(5) .
C24 C23 S21 126.0(5) .
S17 C23 S21 116.5(4) .
C23 C24 S22 129.4(5) .
C23 C24 S18 116.7(5) .
S22 C24 S18 113.9(4) .
C26 C25 S23 129.5(6) .
C26 C25 S19 117.9(5) .
S23 C25 S19 112.5(4) .
C25 C26 S24 127.6(5) .
C25 C26 S20 116.5(5) .
S24 C26 S20 115.8(4) .
C28 C27 S21 115.7(6) .
C27 C28 S22 116.3(6) .
C30 C29 S23 116.9(5) .
C29 C30 S24 113.7(5) .
C32 C31 S25 122.4(5) .
C32 C31 S26 121.8(5) .
S25 C31 S26 115.8(4) .
C31 C32 S27 123.0(5) .
C31 C32 S28 122.7(5) .
S27 C32 S28 114.2(4) .
C34 C33 S29 127.6(5) .
C34 C33 S25 116.7(5) .
S29 C33 S25 115.6(3) .
C33 C34 S30 129.6(6) .
C33 C34 S26 117.5(5) .
S30 C34 S26 112.8(4) .
C36 C35 S27 118.0(5) .
C36 C35 S31 127.8(5) .
S27 C35 S31 114.2(4) .
C35 C36 S28 116.2(5) .
C35 C36 S32 127.5(5) .
S28 C36 S32 116.2(4) .
C38 C37 S29 114.0(5) .
C37 C38 S30 117.0(5) .
C40 C39 S31 118.7(5) .
C39 C40 S32 120.5(6) .
C42 C41 S34 124.0(4) .
C42 C41 S33 121.7(5) .
S34 C41 S33 114.3(5) .
C41 C42 S36 121.8(4) .
C41 C42 S35 123.6(4) .
S36 C42 S35 114.6(5) .
C44 C43 S33 117.2(5) .
C44 C43 S37 128.7(6) .
S33 C43 S37 114.0(4) .
C43 C44 S38 129.4(6) .
C43 C44 S34 115.4(6) .
S38 C44 S34 115.3(4) .
C46 C45 S39 128.1(6) .
C46 C45 S35 116.6(6) .
S39 C45 S35 115.4(4) .
C45 C46 S40 129.2(6) .
C45 C46 S36 115.8(5) .
S40 C46 S36 114.9(4) .
C48 C47 S37 113.7(6) .
C47 C48 S38 113.9(5) .
C50 C49 S39 116.0(5) .
C49 C50 S40 113.2(6) .
C51 C51 S42 122.9(8) 2_837
C51 C51 S41 122.8(7) 2_837
S42 C51 S41 114.3(3) .
C53 C52 S43 128.7(6) .
C53 C52 S41 115.8(6) .
S43 C52 S41 115.4(4) .
C52 C53 S42 116.9(6) .
C52 C53 S44 128.7(6) .
S42 C53 S44 114.4(5) .
C55 C54 S43 115.8(5) .
C54 C55 S44 112.5(6) .
C56 C56 S46 124.4(8) 2_755
C56 C56 S45 121.4(8) 2_755
S46 C56 S45 114.2(4) .
C58 C57 S45 117.1(6) .
C58 C57 S47 129.2(6) .
S45 C57 S47 113.8(4) .
C57 C58 S48 128.5(6) .
C57 C58 S46 115.8(6) .
S48 C58 S46 115.7(4) .
C60 C59 S47 114.7(6) .
C59 C60 S48 115.0(5) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 Cl3 2.180(2) .
Fe1 Cl1 2.185(2) .
Fe1 Cl2 2.1862(18) .
Fe1 Cl4 2.1877(18) .
Fe2 Cl8 2.1790(19) .
Fe2 Cl7 2.1811(19) .
Fe2 Cl11 2.1860(18) .
Fe2 Cl5 2.187(2) .
Fe3 Cl6 2.1803(19) .
Fe3 Cl10 2.183(2) .
Fe3 Cl12 2.1879(18) .
Fe3 Cl9 2.1912(19) .
Fe4 Cl15 2.182(2) .
Fe4 Cl14 2.183(2) .
Fe4 Cl13 2.1847(18) .
Fe4 Cl16 2.1874(18) .
S1 C1 1.720(6) .
S1 C3 1.754(6) .
S2 C4 1.733(6) .
S2 C1 1.743(6) .
S3 C2 1.736(6) .
S3 C5 1.745(7) .
S4 C6 1.751(7) .
S4 C2 1.752(6) .
S5 C3 1.738(6) .
S5 C7 1.789(6) .
S6 C4 1.759(7) .
S6 C8 1.810(6) .
S7 C5 1.738(7) .
S7 C9 1.795(7) .
S8 C6 1.749(6) .
S8 C10 1.798(6) .
S9 C11 1.747(6) .
S9 C13 1.751(6) .
S10 C11 1.732(6) .
S10 C14 1.739(7) .
S11 C12 1.741(6) .
S11 C15 1.755(6) .
S12 C12 1.714(7) .
S12 C16 1.728(6) .
S13 C13 1.757(7) .
S13 C17 1.798(6) .
S14 C14 1.745(6) .
S14 C18 1.791(7) .
S15 C15 1.733(6) .
S15 C19 1.831(7) .
S16 C16 1.754(6) .
S16 C20 1.802(7) .
S17 C23 1.733(6) .
S17 C21 1.758(6) .
S18 C21 1.739(6) .
S18 C24 1.747(7) .
S19 C22 1.752(6) .
S19 C25 1.759(7) .
S20 C22 1.715(7) .
S20 C26 1.743(6) .
S21 C23 1.754(6) .
S21 C27 1.862(7) .
S22 C24 1.737(6) .
S22 C28 1.792(7) .
S23 C25 1.754(6) .
S23 C29 1.812(7) .
S24 C26 1.742(7) .
S24 C30 1.798(7) .
S25 C31 1.720(7) .
S25 C33 1.746(6) .
S26 C31 1.736(6) .
S26 C34 1.759(6) .
S27 C35 1.733(7) .
S27 C32 1.739(6) .
S28 C36 1.742(6) .
S28 C32 1.759(7) .
S29 C33 1.745(6) .
S29 C37 1.797(7) .
S30 C34 1.750(6) .
S30 C38 1.813(7) .
S31 C35 1.746(6) .
S31 C39 1.787(7) .
S32 C36 1.751(6) .
S32 C40 1.803(7) .
S33 C41 1.730(7) .
S33 C43 1.735(7) .
S34 C41 1.720(7) .
S34 C44 1.753(7) .
S35 C42 1.723(7) .
S35 C45 1.740(7) .
S36 C42 1.716(7) .
S36 C46 1.739(7) .
S37 C43 1.736(7) .
S37 C47 1.784(8) .
S38 C44 1.728(7) .
S38 C48 1.815(7) .
S39 C45 1.738(7) .
S39 C49 1.812(7) .
S40 C46 1.726(7) .
S40 C50 1.790(8) .
S41 C51 1.731(7) .
S41 C52 1.741(7) .
S42 C51 1.714(7) .
S42 C53 1.727(8) .
S43 C52 1.740(7) .
S43 C54 1.810(7) .
S44 C53 1.745(7) .
S44 C55 1.777(8) .
S45 C56 1.735(7) .
S45 C57 1.736(7) .
S46 C56 1.722(7) .
S46 C58 1.740(7) .
S47 C57 1.745(7) .
S47 C59 1.787(8) .
S48 C58 1.738(7) .
S48 C60 1.811(7) .
C1 C2 1.354(8) .
C3 C4 1.340(7) .
C5 C6 1.345(8) .
C7 C8 1.396(7) .
C9 C10 1.481(8) .
C11 C12 1.364(8) .
C13 C14 1.342(8) .
C15 C16 1.346(7) .
C17 C18 1.488(8) .
C19 C20 1.419(8) .
C21 C22 1.351(8) .
C23 C24 1.352(7) .
C25 C26 1.332(8) .
C27 C28 1.381(8) .
C29 C30 1.480(8) .
C31 C32 1.361(8) .
C33 C34 1.329(7) .
C35 C36 1.352(8) .
C37 C38 1.474(8) .
C39 C40 1.374(8) .
C41 C42 1.376(7) .
C43 C44 1.352(8) .
C45 C46 1.358(8) .
C47 C48 1.514(9) .
C49 C50 1.466(9) .
C51 C51 1.379(12) 2_837
C52 C53 1.355(9) .
C54 C55 1.494(9) .
C56 C56 1.361(12) 2_755
C57 C58 1.354(9) .
C59 C60 1.500(9) .
