# Electronic Supplementary Material for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Bin Zhang'
_publ_contact_author_email       ZHANGBIN@ICCAS.AC.CN

_publ_section_title              
;
Synthesis, Crystal Structure,
XP spectra and Physical Properties
of Solvent Included Charge-transfer Salt:
(BEDT-TTF)5 [Fe(C2O4)3]*(H2O)2*CH2Cl2
( BEDT-TTF = bis(ethylenedithio)tetrathiafulvalene )
;
loop_
_publ_author_name
'Bin Zhang.'
'Fen Liu.'
'Yan Zhang.'
'Dao-Ben Zhu.'

# Attachment 'CCDC727212-180K.CIF'

data_ET5FeOx3-180K
_database_code_depnum_ccdc_archive 'CCDC 727212'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C57 H46 Cl2 Fe O14 S40'
_chemical_formula_weight         2364.09

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.01970(10)
_cell_length_b                   11.5010(2)
_cell_length_c                   35.2773(5)
_cell_angle_alpha                89.1256(4)
_cell_angle_beta                 85.2348(5)
_cell_angle_gamma                70.0039(6)
_cell_volume                     4186.50(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    39118
_cell_measurement_theta_min      3.395
_cell_measurement_theta_max      26.022

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.875
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2400
_exptl_absorpt_coefficient_mu    1.303
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.799
_exptl_absorpt_correction_T_max  0.947
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;
_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            44815
_diffrn_reflns_av_R_equivalents  0.0663
_diffrn_reflns_av_sigmaI/netI    0.0907
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         3.43
_diffrn_reflns_theta_max         26.01
_reflns_number_total             15717
_reflns_number_gt                9569
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'KappaCCD (Nonius B. V., 1998)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_reduction        
'HKL Denzo (Otwinowski & Minor, 1997) & maXus (Mackay et al., 1998)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL V5.1 (Sheldrick, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_publ_section_references         
;
collect:
"Collect" data collection software, Nonius B.V., Delft, The Netherlands, 1998.

HKL Scalepack & HKL Denzo:
Z. Otwinowski and W. Minor, " Processing of X-ray Diffraction Data Collected
in Oscillation Mode ", Methods in Enzymology, Volume 276: Macromolecular
Crystallography, part A, p.307-326, 1997,C.W. Carter, Jr. & R.M. Sweet,
Eds., Academic Press.

absorption correction:
R.H. Blessing (1995) Acta Cryst. A51, 33-37.
R.H. Blessing (1997) J.Appl. Cryst. 30, 421-426.

maXus:
S.Mackay, C.J.Gilmore, C.Edwards, M. Tremayne, N. Stuart, K.Shankland
maXus: a computer program for the solution and refinement of crystal
structures from diffraction data", University of Glasgow, Scotland, UK,
Nonius BV, Delft, The Netherlands and MacScience Co. Ltd., Yokohama,
Japan (1998).

Sheldrick, G. M. (1998). SHELXTL Version 5.1. Bruker Analytical X-ray
Instruments Inc., Madison, Wisconsin, USA.

Sheldrick, G. M. (1997). SHELX-97. PC Version. University of Goettingen,
Germany.
;

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.

H-atoms of O13 and O14 were not included.
The distance of C57-Cl1, C57-Cl2, C58-Cl1, C58-Cl3 are fixed at 1.76.
The distance of Cl1-Cl2, Cl1-Cl3 are fixed at 2.86.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0436P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00002(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         15717
_refine_ls_number_parameters     1047
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0414
_refine_ls_wR_factor_ref         0.0987
_refine_ls_wR_factor_gt          0.0898
_refine_ls_goodness_of_fit_ref   0.936
_refine_ls_restrained_S_all      0.942
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.84963(5) 0.01850(5) 0.247695(16) 0.02651(15) Uani 1 1 d . . .
O1 O 0.9715(2) 0.0985(2) 0.22262(7) 0.0308(7) Uani 1 1 d . . .
O2 O 0.8064(3) 0.1642(2) 0.28248(8) 0.0351(7) Uani 1 1 d . . .
O3 O 1.0289(3) 0.2652(3) 0.22722(9) 0.0617(10) Uani 1 1 d . . .
O4 O 0.8618(4) 0.3292(3) 0.29258(9) 0.0718(12) Uani 1 1 d . . .
O5 O 0.9399(3) -0.1331(2) 0.21510(7) 0.0301(7) Uani 1 1 d . . .
O6 O 0.9712(3) -0.0851(2) 0.28436(7) 0.0312(7) Uani 1 1 d . . .
O7 O 1.0946(3) -0.3174(3) 0.21554(9) 0.0545(9) Uani 1 1 d . . .
O8 O 1.1319(3) -0.2648(3) 0.28889(9) 0.0461(8) Uani 1 1 d . . .
O9 O 0.7197(3) 0.0958(2) 0.20979(7) 0.0326(7) Uani 1 1 d . . .
O10 O 0.7057(3) -0.0376(2) 0.26916(8) 0.0341(7) Uani 1 1 d . . .
O11 O 0.5130(3) 0.1304(3) 0.19974(8) 0.0455(8) Uani 1 1 d . . .
O12 O 0.5206(3) -0.0530(3) 0.25316(9) 0.0612(10) Uani 1 1 d . . .
S1 S 0.77422(10) 0.23076(9) 0.48563(3) 0.0304(3) Uani 1 1 d . . .
S2 S 0.83365(11) -0.03747(9) 0.48994(3) 0.0313(3) Uani 1 1 d . . .
S3 S 0.67609(10) 0.25667(9) 0.57583(3) 0.0286(3) Uani 1 1 d . . .
S4 S 0.73085(10) -0.01057(9) 0.57803(3) 0.0280(3) Uani 1 1 d . . .
S5 S 0.90193(10) 0.22809(9) 0.40957(3) 0.0307(3) Uani 1 1 d . . .
S6 S 0.96655(11) -0.08826(9) 0.41192(3) 0.0334(3) Uani 1 1 d . . .
S7 S 0.60857(10) 0.30150(9) 0.65759(3) 0.0283(3) Uani 1 1 d . . .
S8 S 0.67081(10) -0.01595(9) 0.66188(3) 0.0276(3) Uani 1 1 d . . .
S9 S 0.40203(10) 0.42162(9) 0.47089(3) 0.0291(3) Uani 1 1 d . . .
S10 S 0.45393(10) 0.15436(9) 0.47479(3) 0.0282(3) Uani 1 1 d . . .
S11 S 0.29775(11) 0.44872(9) 0.56041(3) 0.0304(3) Uani 1 1 d . . .
S12 S 0.35737(10) 0.18135(9) 0.56368(3) 0.0284(3) Uani 1 1 d . . .
S13 S 0.49174(10) 0.42006(9) 0.38989(3) 0.0303(3) Uani 1 1 d . . .
S14 S 0.54246(10) 0.10105(9) 0.39435(3) 0.0292(3) Uani 1 1 d . . .
S15 S 0.22037(10) 0.49708(9) 0.64195(3) 0.0280(3) Uani 1 1 d . . .
S16 S 0.29659(11) 0.17365(9) 0.64634(3) 0.0344(3) Uani 1 1 d . . .
S17 S 0.01585(10) 0.61816(9) 0.45249(3) 0.0300(3) Uani 1 1 d . . .
S18 S 0.08955(10) 0.35016(9) 0.45903(3) 0.0293(3) Uani 1 1 d . . .
S19 S 0.10196(10) 0.61628(9) 0.37125(3) 0.0294(3) Uani 1 1 d . . .
S20 S 0.18737(10) 0.29319(9) 0.37930(3) 0.0300(3) Uani 1 1 d . . .
S21 S 0.01470(10) 0.61887(8) 0.04601(3) 0.0246(2) Uani 1 1 d . . .
S22 S 0.08286(10) 0.34956(8) 0.03876(3) 0.0251(2) Uani 1 1 d . . .
S23 S 0.07545(10) 0.61495(9) 0.12659(3) 0.0256(2) Uani 1 1 d . . .
S24 S 0.15379(10) 0.29357(9) 0.11692(3) 0.0286(3) Uani 1 1 d . . .
S25 S 0.26033(10) 0.47851(9) -0.08044(3) 0.0273(2) Uani 1 1 d . . .
S26 S 0.34571(10) 0.21005(9) -0.08937(3) 0.0280(3) Uani 1 1 d . . .
S27 S 0.36182(10) 0.44964(9) 0.00308(3) 0.0278(3) Uani 1 1 d . . .
S28 S 0.43492(10) 0.17992(9) -0.00319(3) 0.0272(2) Uani 1 1 d . . .
S29 S 0.20224(11) 0.53424(9) -0.15986(3) 0.0329(3) Uani 1 1 d . . .
S30 S 0.29437(12) 0.20981(10) -0.16954(3) 0.0415(3) Uani 1 1 d . . .
S31 S 0.45770(10) 0.45260(9) 0.07750(3) 0.0295(3) Uani 1 1 d . . .
S32 S 0.53716(10) 0.12866(9) 0.07209(3) 0.0300(3) Uani 1 1 d . . .
S33 S 0.74004(11) 0.22627(9) -0.06737(3) 0.0305(3) Uani 1 1 d . . .
S34 S 0.73548(10) -0.02629(9) -0.06634(3) 0.0264(2) Uani 1 1 d . . .
S35 S 0.83344(10) 0.19659(9) 0.01664(3) 0.0294(3) Uani 1 1 d . . .
S36 S 0.83368(10) -0.05748(9) 0.01908(3) 0.0251(2) Uani 1 1 d . . .
S37 S 0.63481(12) 0.28432(10) -0.14266(3) 0.0411(3) Uani 1 1 d . . .
S38 S 0.62918(11) -0.00744(9) -0.14277(3) 0.0313(3) Uani 1 1 d . . .
S39 S 0.91586(10) 0.19944(9) 0.09330(3) 0.0265(2) Uani 1 1 d . . .
S40 S 0.89527(11) -0.09783(9) 0.09863(3) 0.0365(3) Uani 1 1 d . . .
C1 C 0.7748(4) 0.1052(3) 0.51364(11) 0.0254(9) Uani 1 1 d . . .
C2 C 0.7319(4) 0.1166(3) 0.55121(11) 0.0234(9) Uani 1 1 d . . .
C3 C 0.8620(3) 0.1421(3) 0.44632(10) 0.0213(9) Uani 1 1 d . . .
C4 C 0.8887(4) 0.0185(3) 0.44837(10) 0.0245(9) Uani 1 1 d . . .
C5 C 0.6550(4) 0.1944(3) 0.62040(10) 0.0225(9) Uani 1 1 d . . .
C6 C 0.6801(3) 0.0704(3) 0.62148(10) 0.0233(9) Uani 1 1 d . . .
C7 C 0.9594(4) 0.1196(3) 0.36975(11) 0.0305(10) Uani 1 1 d . . .
H7A H 0.9322 0.1648 0.3461 0.037 Uiso 1 1 calc R . .
H7B H 1.0554 0.0878 0.3679 0.037 Uiso 1 1 calc R . .
C8 C 0.9120(4) 0.0100(3) 0.37201(10) 0.0290(10) Uani 1 1 d . . .
H8A H 0.9427 -0.0397 0.3482 0.035 Uiso 1 1 calc R . .
H8B H 0.8161 0.0411 0.3739 0.035 Uiso 1 1 calc R . .
C9 C 0.6123(4) 0.2067(3) 0.69930(11) 0.0300(10) Uani 1 1 d . . .
H9A H 0.6304 0.2492 0.7212 0.036 Uiso 1 1 calc R . .
H9B H 0.5254 0.2002 0.7050 0.036 Uiso 1 1 calc R . .
C10 C 0.7102(4) 0.0787(3) 0.69580(10) 0.0265(10) Uani 1 1 d . . .
H10A H 0.7153 0.0390 0.7210 0.032 Uiso 1 1 calc R . .
H10B H 0.7965 0.0840 0.6878 0.032 Uiso 1 1 calc R . .
C11 C 0.3965(4) 0.2969(3) 0.49862(11) 0.0230(9) Uani 1 1 d . . .
C12 C 0.3538(4) 0.3082(3) 0.53620(11) 0.0227(9) Uani 1 1 d . . .
C13 C 0.4631(3) 0.3364(3) 0.42880(10) 0.0212(9) Uani 1 1 d . . .
C14 C 0.4855(3) 0.2132(3) 0.43052(10) 0.0221(9) Uani 1 1 d . . .
C15 C 0.2755(4) 0.3876(3) 0.60496(10) 0.0241(9) Uani 1 1 d . . .
C16 C 0.3042(4) 0.2633(3) 0.60642(10) 0.0247(9) Uani 1 1 d . . .
C17 C 0.6038(4) 0.2959(3) 0.36064(11) 0.0299(10) Uani 1 1 d . . .
H17A H 0.6252 0.3299 0.3361 0.036 Uiso 1 1 calc R . .
H17B H 0.6850 0.2604 0.3734 0.036 Uiso 1 1 calc R . .
C18 C 0.5511(4) 0.1935(3) 0.35303(11) 0.0272(10) Uani 1 1 d . . .
H18A H 0.6071 0.1390 0.3324 0.033 Uiso 1 1 calc R . .
H18B H 0.4633 0.2307 0.3442 0.033 Uiso 1 1 calc R . .
C19 C 0.2467(4) 0.3988(3) 0.68303(11) 0.0284(10) Uani 1 1 d . . .
H19A H 0.3405 0.3676 0.6866 0.034 Uiso 1 1 calc R . .
H19B H 0.2014 0.4493 0.7058 0.034 Uiso 1 1 calc R . .
C20 C 0.2010(4) 0.2899(3) 0.68066(11) 0.0266(10) Uani 1 1 d . . .
H20A H 0.1100 0.3201 0.6740 0.032 Uiso 1 1 calc R . .
H20B H 0.2028 0.2515 0.7060 0.032 Uiso 1 1 calc R . .
C21 C 0.0242(4) 0.4924(3) 0.48114(10) 0.0258(10) Uani 1 1 d . . .
C22 C 0.0852(3) 0.5311(3) 0.41101(10) 0.0225(9) Uani 1 1 d . . .
C23 C 0.1186(3) 0.4063(3) 0.41465(10) 0.0230(9) Uani 1 1 d . . .
C24 C 0.1900(4) 0.4965(3) 0.33699(11) 0.0274(10) Uani 1 1 d . . .
H24A H 0.1817 0.5326 0.3113 0.033 Uiso 1 1 calc R . .
H24B H 0.2830 0.4684 0.3416 0.033 Uiso 1 1 calc R . .
C25 C 0.1473(4) 0.3851(3) 0.33731(11) 0.0285(10) Uani 1 1 d . . .
H25A H 0.1889 0.3329 0.3146 0.034 Uiso 1 1 calc R . .
H25B H 0.0523 0.4132 0.3357 0.034 Uiso 1 1 calc R . .
C26 C 0.0202(3) 0.4939(3) 0.01784(10) 0.0203(9) Uani 1 1 d . . .
C27 C 0.0659(3) 0.5317(3) 0.08644(10) 0.0212(9) Uani 1 1 d . . .
C28 C 0.0970(3) 0.4077(3) 0.08346(10) 0.0211(9) Uani 1 1 d . . .
C29 C 0.1934(3) 0.4944(3) 0.15018(11) 0.0246(9) Uani 1 1 d . . .
H29A H 0.2764 0.4687 0.1340 0.030 Uiso 1 1 calc R . .
H29B H 0.2082 0.5281 0.1744 0.030 Uiso 1 1 calc R . .
C30 C 0.1556(4) 0.3814(3) 0.15878(10) 0.0254(9) Uani 1 1 d . . .
H30A H 0.0684 0.4081 0.1726 0.031 Uiso 1 1 calc R . .
H30B H 0.2172 0.3268 0.1758 0.031 Uiso 1 1 calc R . .
C31 C 0.3323(3) 0.3351(3) -0.06067(11) 0.0224(9) Uani 1 1 d . . .
C32 C 0.3727(3) 0.3219(3) -0.02491(11) 0.0217(9) Uani 1 1 d . . .
C33 C 0.2543(3) 0.4215(3) -0.12551(11) 0.0237(9) Uani 1 1 d . . .
C34 C 0.2917(4) 0.2975(3) -0.12968(11) 0.0255(9) Uani 1 1 d . . .
C35 C 0.4342(3) 0.3640(3) 0.04129(10) 0.0214(9) Uani 1 1 d . . .
C36 C 0.4661(3) 0.2400(3) 0.03848(10) 0.0232(9) Uani 1 1 d . . .
C37 C 0.2476(4) 0.4413(4) -0.20268(12) 0.0411(12) Uani 1 1 d . . .
H37A H 0.2073 0.4927 -0.2241 0.049 Uiso 1 1 calc R . .
H37B H 0.3428 0.4152 -0.2082 0.049 Uiso 1 1 calc R . .
C38 C 0.2092(4) 0.3291(4) -0.20080(12) 0.0451(12) Uani 1 1 d . . .
H38A H 0.2218 0.2932 -0.2268 0.054 Uiso 1 1 calc R . .
H38B H 0.1154 0.3551 -0.1927 0.054 Uiso 1 1 calc R . .
C39 C 0.5579(4) 0.3352(3) 0.10700(11) 0.0324(10) Uani 1 1 d . . .
H39A H 0.6475 0.3046 0.0948 0.039 Uiso 1 1 calc R . .
H39B H 0.5602 0.3729 0.1319 0.039 Uiso 1 1 calc R . .
C40 C 0.5105(4) 0.2257(3) 0.11377(11) 0.0310(10) Uani 1 1 d . . .
H40A H 0.4167 0.2573 0.1219 0.037 Uiso 1 1 calc R . .
H40B H 0.5561 0.1752 0.1346 0.037 Uiso 1 1 calc R . .
C41 C 0.7634(3) 0.0915(3) -0.04247(10) 0.0208(9) Uani 1 1 d . . .
C42 C 0.8036(3) 0.0786(3) -0.00642(10) 0.0223(9) Uani 1 1 d . . .
C43 C 0.6814(4) 0.1782(3) -0.10671(11) 0.0256(9) Uani 1 1 d . . .
C44 C 0.6809(4) 0.0605(3) -0.10643(10) 0.0250(9) Uani 1 1 d . . .
C45 C 0.8739(3) 0.1174(3) 0.05877(10) 0.0202(9) Uani 1 1 d . . .
C46 C 0.8716(3) 0.0004(3) 0.06017(10) 0.0213(9) Uani 1 1 d . . .
C47 C 0.6529(7) 0.1931(5) -0.18405(13) 0.090(2) Uani 1 1 d . . .
H47A H 0.5692 0.2240 -0.1957 0.108 Uiso 1 1 calc R . .
H47B H 0.7172 0.2123 -0.2020 0.108 Uiso 1 1 calc R . .
C48 C 0.6903(4) 0.0597(4) -0.18325(12) 0.0438(12) Uani 1 1 d . . .
H48A H 0.7861 0.0248 -0.1849 0.053 Uiso 1 1 calc R . .
H48B H 0.6622 0.0323 -0.2064 0.053 Uiso 1 1 calc R . .
C49 C 0.9034(4) 0.1118(3) 0.13513(11) 0.0339(11) Uani 1 1 d . . .
H49A H 0.9430 0.1398 0.1557 0.041 Uiso 1 1 calc R . .
H49B H 0.8105 0.1307 0.1433 0.041 Uiso 1 1 calc R . .
C50 C 0.9658(4) -0.0253(4) 0.13049(11) 0.0387(11) Uani 1 1 d . . .
H50A H 0.9634 -0.0631 0.1558 0.046 Uiso 1 1 calc R . .
H50B H 1.0581 -0.0438 0.1215 0.046 Uiso 1 1 calc R . .
C51 C 0.9644(4) 0.1998(4) 0.23816(12) 0.0359(11) Uani 1 1 d . . .
C52 C 0.8704(4) 0.2376(4) 0.27402(12) 0.0390(12) Uani 1 1 d . . .
C53 C 1.0280(4) -0.2191(4) 0.23075(12) 0.0323(10) Uani 1 1 d . . .
C54 C 1.0480(4) -0.1907(4) 0.27168(11) 0.0278(10) Uani 1 1 d . . .
C55 C 0.6103(4) 0.0807(4) 0.21642(12) 0.0304(10) Uani 1 1 d . . .
C56 C 0.6077(4) -0.0114(4) 0.24876(12) 0.0339(11) Uani 1 1 d . . .
C57 C 0.3822(6) 0.4667(7) 0.24415(17) 0.052(2) Uani 0.716(8) 1 d PD A 1
H57A H 0.3596 0.3905 0.2467 0.062 Uiso 0.716(8) 1 calc PR A 1
H57B H 0.3027 0.5397 0.2495 0.062 Uiso 0.716(8) 1 calc PR A 1
C58 C 0.518(2) 0.3768(14) 0.2366(4) 0.076(8) Uani 0.284(8) 1 d PD A 2
H58A H 0.4919 0.3033 0.2335 0.092 Uiso 0.284(8) 1 calc PR A 2
H58B H 0.6129 0.3487 0.2309 0.092 Uiso 0.284(8) 1 calc PR A 2
Cl1 Cl 0.45345(15) 0.47447(16) 0.20146(4) 0.0871(5) Uani 1 1 d D . .
Cl2 Cl 0.5122(5) 0.4646(4) 0.27708(11) 0.0957(15) Uani 0.716(8) 1 d PD A 1
Cl3 Cl 0.4919(10) 0.4117(18) 0.2794(3) 0.145(7) Uani 0.284(8) 1 d PD A 2
O13 O 0.2862(3) 0.2102(3) 0.25607(10) 0.0783(12) Uani 1 1 d . . .
O14 O 1.0165(3) -0.4990(3) 0.26018(10) 0.0703(11) Uani 1 1 d . . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 1.990(3) . ?
Fe1 O10 1.998(3) . ?
Fe1 O6 2.009(3) . ?
Fe1 O5 2.009(2) . ?
Fe1 O9 2.010(3) . ?
Fe1 O1 2.014(3) . ?
O1 C51 1.271(4) . ?
O2 C52 1.289(5) . ?
O3 C51 1.237(5) . ?
O4 C52 1.221(4) . ?
O5 C53 1.281(4) . ?
O6 C54 1.282(4) . ?
O7 C53 1.221(4) . ?
O8 C54 1.219(4) . ?
O9 C55 1.279(5) . ?
O10 C56 1.294(5) . ?
O11 C55 1.224(4) . ?
O12 C56 1.209(5) . ?
S1 C1 1.736(4) . ?
S1 C3 1.745(4) . ?
S2 C4 1.739(4) . ?
S2 C1 1.742(4) . ?
S3 C2 1.733(4) . ?
S3 C5 1.749(4) . ?
S4 C2 1.732(4) . ?
S4 C6 1.753(4) . ?
S5 C3 1.736(4) . ?
S5 C7 1.816(4) . ?
S6 C4 1.744(4) . ?
S6 C8 1.803(4) . ?
S7 C5 1.734(4) . ?
S7 C9 1.813(4) . ?
S8 C6 1.740(4) . ?
S8 C10 1.804(4) . ?
S9 C11 1.739(4) . ?
S9 C13 1.745(4) . ?
S10 C11 1.743(4) . ?
S10 C14 1.748(4) . ?
S11 C12 1.730(4) . ?
S11 C15 1.745(4) . ?
S12 C12 1.731(4) . ?
S12 C16 1.739(4) . ?
S13 C13 1.733(4) . ?
S13 C17 1.805(4) . ?
S14 C14 1.746(4) . ?
S14 C18 1.806(4) . ?
S15 C15 1.747(4) . ?
S15 C19 1.805(4) . ?
S16 C16 1.746(4) . ?
S16 C20 1.799(4) . ?
S17 C21 1.732(4) . ?
S17 C22 1.750(4) . ?
S18 C21 1.716(4) . ?
S18 C23 1.732(4) . ?
S19 C22 1.732(4) . ?
S19 C24 1.801(4) . ?
S20 C23 1.743(4) . ?
S20 C25 1.802(4) . ?
S21 C26 1.741(4) . ?
S21 C27 1.749(4) . ?
S22 C26 1.744(4) . ?
S22 C28 1.761(4) . ?
S23 C27 1.751(4) . ?
S23 C29 1.794(3) . ?
S24 C28 1.738(4) . ?
S24 C30 1.807(4) . ?
S25 C31 1.731(4) . ?
S25 C33 1.744(4) . ?
S26 C31 1.729(4) . ?
S26 C34 1.753(4) . ?
S27 C35 1.739(4) . ?
S27 C32 1.747(4) . ?
S28 C32 1.734(4) . ?
S28 C36 1.742(4) . ?
S29 C33 1.743(4) . ?
S29 C37 1.798(4) . ?
S30 C34 1.735(4) . ?
S30 C38 1.796(4) . ?
S31 C35 1.736(4) . ?
S31 C39 1.804(4) . ?
S32 C36 1.755(4) . ?
S32 C40 1.802(4) . ?
S33 C41 1.721(4) . ?
S33 C43 1.751(4) . ?
S34 C41 1.733(4) . ?
S34 C44 1.745(4) . ?
S35 C42 1.731(4) . ?
S35 C45 1.740(4) . ?
S36 C42 1.738(4) . ?
S36 C46 1.743(4) . ?
S37 C43 1.731(4) . ?
S37 C47 1.768(5) . ?
S38 C44 1.742(4) . ?
S38 C48 1.803(4) . ?
S39 C45 1.736(4) . ?
S39 C49 1.797(4) . ?
S40 C46 1.731(4) . ?
S40 C50 1.784(4) . ?
C1 C2 1.362(5) . ?
C3 C4 1.352(5) . ?
C5 C6 1.357(5) . ?
C7 C8 1.520(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.497(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.362(5) . ?
C13 C14 1.355(5) . ?
C15 C16 1.356(5) . ?
C17 C18 1.517(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.507(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C21 1.382(7) 2_566 ?
C22 C23 1.362(5) . ?
C24 C25 1.508(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C26 1.359(7) 2_565 ?
C27 C28 1.352(5) . ?
C29 C30 1.515(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.362(5) . ?
C33 C34 1.349(5) . ?
C35 C36 1.350(5) . ?
C37 C38 1.489(5) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.529(5) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.371(5) . ?
C43 C44 1.354(5) . ?
C45 C46 1.355(5) . ?
C47 C48 1.447(6) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.494(5) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.534(6) . ?
C53 C54 1.535(5) . ?
C55 C56 1.550(5) . ?
C57 Cl1 1.655(6) . ?
C57 Cl2 1.912(7) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 Cl3 1.547(14) . ?
C58 Cl1 1.690(13) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?

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 O10 95.56(11) . . ?
O2 Fe1 O6 89.85(11) . . ?
O10 Fe1 O6 91.98(11) . . ?
O2 Fe1 O5 165.33(11) . . ?
O10 Fe1 O5 95.58(11) . . ?
O6 Fe1 O5 80.26(11) . . ?
O2 Fe1 O9 97.82(11) . . ?
O10 Fe1 O9 81.01(11) . . ?
O6 Fe1 O9 170.05(11) . . ?
O5 Fe1 O9 93.32(11) . . ?
O2 Fe1 O1 81.35(11) . . ?
O10 Fe1 O1 170.58(11) . . ?
O6 Fe1 O1 96.89(11) . . ?
O5 Fe1 O1 89.06(11) . . ?
O9 Fe1 O1 90.55(11) . . ?
C51 O1 Fe1 114.2(3) . . ?
C52 O2 Fe1 114.6(3) . . ?
C53 O5 Fe1 115.2(2) . . ?
C54 O6 Fe1 115.9(2) . . ?
C55 O9 Fe1 115.1(3) . . ?
C56 O10 Fe1 114.8(2) . . ?
C1 S1 C3 95.27(18) . . ?
C4 S2 C1 95.18(18) . . ?
C2 S3 C5 95.85(17) . . ?
C2 S4 C6 95.76(18) . . ?
C3 S5 C7 104.27(18) . . ?
C4 S6 C8 98.40(17) . . ?
C5 S7 C9 103.27(17) . . ?
C6 S8 C10 98.07(18) . . ?
C11 S9 C13 96.01(17) . . ?
C11 S10 C14 95.64(17) . . ?
C12 S11 C15 95.75(17) . . ?
C12 S12 C16 95.86(17) . . ?
C13 S13 C17 99.79(18) . . ?
C14 S14 C18 102.02(17) . . ?
C15 S15 C19 101.24(17) . . ?
C16 S16 C20 101.50(18) . . ?
C21 S17 C22 95.69(17) . . ?
C21 S18 C23 95.65(18) . . ?
C22 S19 C24 101.90(17) . . ?
C23 S20 C25 100.44(18) . . ?
C26 S21 C27 95.59(16) . . ?
C26 S22 C28 95.58(17) . . ?
C27 S23 C29 99.29(17) . . ?
C28 S24 C30 102.96(17) . . ?
C31 S25 C33 95.63(18) . . ?
C31 S26 C34 95.62(18) . . ?
C35 S27 C32 95.61(17) . . ?
C32 S28 C36 95.34(18) . . ?
C33 S29 C37 101.05(19) . . ?
C34 S30 C38 100.58(19) . . ?
C35 S31 C39 101.70(18) . . ?
C36 S32 C40 100.38(18) . . ?
C41 S33 C43 95.43(18) . . ?
C41 S34 C44 95.53(17) . . ?
C42 S35 C45 96.01(17) . . ?
C42 S36 C46 95.64(17) . . ?
C43 S37 C47 104.6(2) . . ?
C44 S38 C48 99.4(2) . . ?
C45 S39 C49 101.56(18) . . ?
C46 S40 C50 102.52(18) . . ?
C2 C1 S1 122.9(3) . . ?
C2 C1 S2 122.2(3) . . ?
S1 C1 S2 114.8(2) . . ?
C1 C2 S4 121.6(3) . . ?
C1 C2 S3 123.3(3) . . ?
S4 C2 S3 115.0(2) . . ?
C4 C3 S5 129.2(3) . . ?
C4 C3 S1 116.7(3) . . ?
S5 C3 S1 114.0(2) . . ?
C3 C4 S2 117.1(3) . . ?
C3 C4 S6 125.4(3) . . ?
S2 C4 S6 117.4(2) . . ?
C6 C5 S7 129.0(3) . . ?
C6 C5 S3 116.6(3) . . ?
S7 C5 S3 114.3(2) . . ?
C5 C6 S8 126.3(3) . . ?
C5 C6 S4 116.5(3) . . ?
S8 C6 S4 117.1(2) . . ?
C8 C7 S5 115.1(3) . . ?
C8 C7 H7A 108.5 . . ?
S5 C7 H7A 108.5 . . ?
C8 C7 H7B 108.5 . . ?
S5 C7 H7B 108.5 . . ?
H7A C7 H7B 107.5 . . ?
C7 C8 S6 113.2(3) . . ?
C7 C8 H8A 108.9 . . ?
S6 C8 H8A 108.9 . . ?
C7 C8 H8B 108.9 . . ?
S6 C8 H8B 108.9 . . ?
H8A C8 H8B 107.8 . . ?
C10 C9 S7 114.9(3) . . ?
C10 C9 H9A 108.5 . . ?
S7 C9 H9A 108.5 . . ?
C10 C9 H9B 108.5 . . ?
S7 C9 H9B 108.5 . . ?
H9A C9 H9B 107.5 . . ?
C9 C10 S8 112.3(3) . . ?
C9 C10 H10A 109.2 . . ?
S8 C10 H10A 109.2 . . ?
C9 C10 H10B 109.2 . . ?
S8 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C12 C11 S9 123.1(3) . . ?
C12 C11 S10 122.2(3) . . ?
S9 C11 S10 114.6(2) . . ?
C11 C12 S11 122.9(3) . . ?
C11 C12 S12 122.1(3) . . ?
S11 C12 S12 115.0(2) . . ?
C14 C13 S13 127.7(3) . . ?
C14 C13 S9 116.6(3) . . ?
S13 C13 S9 115.6(2) . . ?
C13 C14 S14 129.2(3) . . ?
C13 C14 S10 117.0(3) . . ?
S14 C14 S10 113.8(2) . . ?
C16 C15 S11 116.6(3) . . ?
C16 C15 S15 128.9(3) . . ?
S11 C15 S15 114.5(2) . . ?
C15 C16 S12 116.8(3) . . ?
C15 C16 S16 127.9(3) . . ?
S12 C16 S16 115.3(2) . . ?
C18 C17 S13 113.1(3) . . ?
C18 C17 H17A 109.0 . . ?
S13 C17 H17A 109.0 . . ?
C18 C17 H17B 109.0 . . ?
S13 C17 H17B 109.0 . . ?
H17A C17 H17B 107.8 . . ?
C17 C18 S14 113.1(3) . . ?
C17 C18 H18A 109.0 . . ?
S14 C18 H18A 109.0 . . ?
C17 C18 H18B 109.0 . . ?
S14 C18 H18B 109.0 . . ?
H18A C18 H18B 107.8 . . ?
C20 C19 S15 114.5(3) . . ?
C20 C19 H19A 108.6 . . ?
S15 C19 H19A 108.6 . . ?
C20 C19 H19B 108.6 . . ?
S15 C19 H19B 108.6 . . ?
H19A C19 H19B 107.6 . . ?
C19 C20 S16 113.8(3) . . ?
C19 C20 H20A 108.8 . . ?
S16 C20 H20A 108.8 . . ?
C19 C20 H20B 108.8 . . ?
S16 C20 H20B 108.8 . . ?
H20A C20 H20B 107.7 . . ?
C21 C21 S18 122.9(4) 2_566 . ?
C21 C21 S17 121.5(4) 2_566 . ?
S18 C21 S17 115.6(2) . . ?
C23 C22 S19 129.3(3) . . ?
C23 C22 S17 115.4(3) . . ?
S19 C22 S17 115.3(2) . . ?
C22 C23 S18 117.7(3) . . ?
C22 C23 S20 127.5(3) . . ?
S18 C23 S20 114.8(2) . . ?
C25 C24 S19 115.3(3) . . ?
C25 C24 H24A 108.4 . . ?
S19 C24 H24A 108.4 . . ?
C25 C24 H24B 108.4 . . ?
S19 C24 H24B 108.4 . . ?
H24A C24 H24B 107.5 . . ?
C24 C25 S20 112.8(3) . . ?
C24 C25 H25A 109.0 . . ?
S20 C25 H25A 109.0 . . ?
C24 C25 H25B 109.0 . . ?
S20 C25 H25B 109.0 . . ?
H25A C25 H25B 107.8 . . ?
C26 C26 S21 123.3(4) 2_565 . ?
C26 C26 S22 121.8(4) 2_565 . ?
S21 C26 S22 114.84(19) . . ?
C28 C27 S21 117.3(3) . . ?
C28 C27 S23 126.6(3) . . ?
S21 C27 S23 116.1(2) . . ?
C27 C28 S24 129.9(3) . . ?
C27 C28 S22 116.3(3) . . ?
S24 C28 S22 113.7(2) . . ?
C30 C29 S23 114.2(3) . . ?
C30 C29 H29A 108.7 . . ?
S23 C29 H29A 108.7 . . ?
C30 C29 H29B 108.7 . . ?
S23 C29 H29B 108.7 . . ?
H29A C29 H29B 107.6 . . ?
C29 C30 S24 113.7(3) . . ?
C29 C30 H30A 108.8 . . ?
S24 C30 H30A 108.8 . . ?
C29 C30 H30B 108.8 . . ?
S24 C30 H30B 108.8 . . ?
H30A C30 H30B 107.7 . . ?
C32 C31 S26 122.5(3) . . ?
C32 C31 S25 122.5(3) . . ?
S26 C31 S25 114.9(2) . . ?
C31 C32 S28 123.5(3) . . ?
C31 C32 S27 121.7(3) . . ?
S28 C32 S27 114.8(2) . . ?
C34 C33 S29 128.3(3) . . ?
C34 C33 S25 116.9(3) . . ?
S29 C33 S25 114.8(2) . . ?
C33 C34 S30 129.4(3) . . ?
C33 C34 S26 116.4(3) . . ?
S30 C34 S26 114.3(2) . . ?
C36 C35 S31 129.4(3) . . ?
C36 C35 S27 116.6(3) . . ?
S31 C35 S27 114.1(2) . . ?
C35 C36 S28 117.5(3) . . ?
C35 C36 S32 127.8(3) . . ?
S28 C36 S32 114.6(2) . . ?
C38 C37 S29 113.9(3) . . ?
C38 C37 H37A 108.8 . . ?
S29 C37 H37A 108.8 . . ?
C38 C37 H37B 108.8 . . ?
S29 C37 H37B 108.8 . . ?
H37A C37 H37B 107.7 . . ?
C37 C38 S30 116.0(3) . . ?
C37 C38 H38A 108.3 . . ?
S30 C38 H38A 108.3 . . ?
C37 C38 H38B 108.3 . . ?
S30 C38 H38B 108.3 . . ?
H38A C38 H38B 107.4 . . ?
C40 C39 S31 113.3(3) . . ?
C40 C39 H39A 108.9 . . ?
S31 C39 H39A 108.9 . . ?
C40 C39 H39B 108.9 . . ?
S31 C39 H39B 108.9 . . ?
H39A C39 H39B 107.7 . . ?
C39 C40 S32 112.8(3) . . ?
C39 C40 H40A 109.0 . . ?
S32 C40 H40A 109.0 . . ?
C39 C40 H40B 109.0 . . ?
S32 C40 H40B 109.0 . . ?
H40A C40 H40B 107.8 . . ?
C42 C41 S33 121.8(3) . . ?
C42 C41 S34 122.7(3) . . ?
S33 C41 S34 115.5(2) . . ?
C41 C42 S35 122.0(3) . . ?
C41 C42 S36 123.2(3) . . ?
S35 C42 S36 114.8(2) . . ?
C44 C43 S37 126.7(3) . . ?
C44 C43 S33 116.7(3) . . ?
S37 C43 S33 116.6(2) . . ?
C43 C44 S38 124.6(3) . . ?
C43 C44 S34 116.5(3) . . ?
S38 C44 S34 118.9(2) . . ?
C46 C45 S39 128.6(3) . . ?
C46 C45 S35 116.6(3) . . ?
S39 C45 S35 114.8(2) . . ?
C45 C46 S40 127.9(3) . . ?
C45 C46 S36 116.8(3) . . ?
S40 C46 S36 115.3(2) . . ?
C48 C47 S37 122.7(4) . . ?
C48 C47 H47A 106.7 . . ?
S37 C47 H47A 106.7 . . ?
C48 C47 H47B 106.7 . . ?
S37 C47 H47B 106.7 . . ?
H47A C47 H47B 106.6 . . ?
C47 C48 S38 117.5(3) . . ?
C47 C48 H48A 107.9 . . ?
S38 C48 H48A 107.9 . . ?
C47 C48 H48B 107.9 . . ?
S38 C48 H48B 107.9 . . ?
H48A C48 H48B 107.2 . . ?
C50 C49 S39 115.2(3) . . ?
C50 C49 H49A 108.5 . . ?
S39 C49 H49A 108.5 . . ?
C50 C49 H49B 108.5 . . ?
S39 C49 H49B 108.5 . . ?
H49A C49 H49B 107.5 . . ?
C49 C50 S40 115.9(3) . . ?
C49 C50 H50A 108.3 . . ?
S40 C50 H50A 108.3 . . ?
C49 C50 H50B 108.3 . . ?
S40 C50 H50B 108.3 . . ?
H50A C50 H50B 107.4 . . ?
O3 C51 O1 125.2(4) . . ?
O3 C51 C52 119.6(4) . . ?
O1 C51 C52 115.1(4) . . ?
O4 C52 O2 124.8(4) . . ?
O4 C52 C51 120.7(4) . . ?
O2 C52 C51 114.5(4) . . ?
O7 C53 O5 125.1(4) . . ?
O7 C53 C54 119.9(4) . . ?
O5 C53 C54 115.0(4) . . ?
O8 C54 O6 126.0(4) . . ?
O8 C54 C53 120.4(4) . . ?
O6 C54 C53 113.6(4) . . ?
O11 C55 O9 126.2(4) . . ?
O11 C55 C56 119.9(4) . . ?
O9 C55 C56 113.9(4) . . ?
O12 C56 O10 125.5(4) . . ?
O12 C56 C55 120.8(4) . . ?
O10 C56 C55 113.7(4) . . ?
Cl1 C57 Cl2 102.6(3) . . ?
Cl1 C57 H57A 111.2 . . ?
Cl2 C57 H57A 111.2 . . ?
Cl1 C57 H57B 111.2 . . ?
Cl2 C57 H57B 111.2 . . ?
H57A C57 H57B 109.2 . . ?
Cl3 C58 Cl1 124.1(10) . . ?
Cl3 C58 H58A 106.3 . . ?
Cl1 C58 H58A 106.3 . . ?
Cl3 C58 H58B 106.3 . . ?
Cl1 C58 H58B 106.3 . . ?
H58A C58 H58B 106.4 . . ?
C57 Cl1 C58 53.4(7) . . ?

_diffrn_measured_fraction_theta_max 0.954
_diffrn_reflns_theta_full        26.01
_diffrn_measured_fraction_theta_full 0.954
_refine_diff_density_max         0.725
_refine_diff_density_min         -0.864
_refine_diff_density_rms         0.098
# Attachment 'CCDC727213-290K.CIF'

data_CCDC727213-290K
_database_code_depnum_ccdc_archive 'CCDC 727213'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C57 H46 Cl2 Fe O14 S40'
_chemical_formula_weight         2364.09

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.14800(10)
_cell_length_b                   11.55000(10)
_cell_length_c                   35.3120(6)
_cell_angle_alpha                89.3682(4)
_cell_angle_beta                 85.1561(5)
_cell_angle_gamma                70.3330(7)
_cell_volume                     4265.49(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    290(2)
_cell_measurement_reflns_used    36311
_cell_measurement_theta_min      3.395
_cell_measurement_theta_max      25.028

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.841
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2400
_exptl_absorpt_coefficient_mu    1.278
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.828
_exptl_absorpt_correction_T_max  0.949
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;
_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            50118
_diffrn_reflns_av_R_equivalents  0.0783
_diffrn_reflns_av_sigmaI/netI    0.1132
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         3.40
_diffrn_reflns_theta_max         25.08
_reflns_number_total             14778
_reflns_number_gt                7375
_reflns_threshold_expression     >2sigma(I)

_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_reduction        
'HKL Denzo (Otwinowski & Minor, 1997) & maXus (Mackay et al., 1998)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL V5.1 (Sheldrick, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_publ_section_references         
;
collect:
"Collect" data collection software, Nonius B.V., Delft, The Netherlands, 1998.

HKL Scalepack & HKL Denzo:
Z. Otwinowski and W. Minor, " Processing of X-ray Diffraction Data Collected
in Oscillation Mode ", Methods in Enzymology, Volume 276: Macromolecular
Crystallography, part A, p.307-326, 1997,C.W. Carter, Jr. & R.M. Sweet,
Eds., Academic Press.

absorption correction:
R.H. Blessing (1995) Acta Cryst. A51, 33-37.
R.H. Blessing (1997) J.Appl. Cryst. 30, 421-426.

maXus:
S.Mackay, C.J.Gilmore, C.Edwards, M. Tremayne, N. Stuart, K.Shankland
"maXus: a computer program for the solution and refinement of crystal
structures from diffraction data", University of Glasgow, Scotland, UK,
Nonius BV, Delft, The Netherlands and MacScience Co. Ltd., Yokohama,
Japan (1998).

Sheldrick, G. M. (1998). SHELXTL Version 5.1. Bruker Analytical X-ray
Instruments Inc., Madison, Wisconsin, USA.

Sheldrick, G. M. (1997). SHELX-97. PC Version. University of Goettingen,
Germany.
;

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.

H-atoms of O13 and O14 were not included.
The distance of C57-Cl1, C57-Cl2, C58-Cl1, C58-Cl3 are fixed at 1.76.
The distance of Cl1-Cl2, Cl1-Cl3 are fixed at 2.86.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0419P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00011(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         14778
_refine_ls_number_parameters     1055
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1256
_refine_ls_R_factor_gt           0.0474
_refine_ls_wR_factor_ref         0.1045
_refine_ls_wR_factor_gt          0.0900
_refine_ls_goodness_of_fit_ref   0.898
_refine_ls_restrained_S_all      0.913
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 ?

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) . . ?

_diffrn_measured_fraction_theta_max 0.974
_diffrn_reflns_theta_full        25.08
_diffrn_measured_fraction_theta_full 0.974
_refine_diff_density_max         0.530
_refine_diff_density_min         -0.686
_refine_diff_density_rms         0.075


