# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_[Fe(4)(OTf)2]2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H36 F12 Fe2 N8 O16 S4, 2(C2 H3 N)'
_chemical_formula_sum            'C48 H42 F12 Fe2 N10 O16 S4'
_chemical_formula_weight         1482.86

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'
N N 0.0061 0.0033 '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'
F F 0.0171 0.0103 '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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Rhombohedral
_symmetry_space_group_name_H-M   R-3c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   25.4174(4)
_cell_length_b                   25.4174(4)
_cell_length_c                   51.8599(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     29015.1(8)
_cell_formula_units_Z            18
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    26758
_cell_measurement_theta_min      2.8443
_cell_measurement_theta_max      31.4172

_exptl_crystal_description       needles
_exptl_crystal_colour            Orange-red
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             13536
_exptl_absorpt_coefficient_mu    0.684
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.862
_exptl_absorpt_correction_T_max  0.925
_exptl_absorpt_process_details   
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET) 
(compiled Jan  5 2010,16:28:46) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'OD Xcalibur 3'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 15.9825
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            28931
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       70
_diffrn_reflns_theta_min         2.85
_diffrn_reflns_theta_max         31.49
_reflns_number_total             9380
_reflns_number_gt                6515
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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. 
;

_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)+(0.0735P)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     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9380
_refine_ls_number_parameters     390
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0396
_refine_ls_wR_factor_ref         0.1164
_refine_ls_wR_factor_gt          0.1111
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_restrained_S_all      0.981
_refine_ls_shift/su_max          0.003
_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 0.083070(11) 0.637355(11) 0.044728(4) 0.02275(7) Uani 1 1 d . . .
N1 N 0.00299(7) 0.56168(7) 0.02781(2) 0.0265(3) Uani 1 1 d . . .
C2 C -0.01335(10) 0.50342(9) 0.03150(4) 0.0362(4) Uani 1 1 d . . .
H2A H 0.0162 0.4941 0.0377 0.043 Uiso 1 1 calc R . .
C3 C -0.07087(11) 0.45655(10) 0.02671(4) 0.0460(5) Uani 1 1 d . . .
H3A H -0.0806 0.4156 0.0292 0.055 Uiso 1 1 calc R . .
C4 C -0.11403(11) 0.46969(11) 0.01832(5) 0.0533(6) Uani 1 1 d . . .
H4A H -0.1544 0.4380 0.0151 0.064 Uiso 1 1 calc R . .
C5 C -0.09816(10) 0.52996(10) 0.01461(4) 0.0430(5) Uani 1 1 d . . .
H5A H -0.1276 0.5402 0.0092 0.052 Uiso 1 1 calc R . .
C6 C -0.03882(9) 0.57468(8) 0.01891(3) 0.0280(4) Uani 1 1 d . . .
C7 C -0.01394(8) 0.64201(8) 0.01661(3) 0.0246(3) Uani 1 1 d . . .
O7 O 0.02883(6) 0.67622(5) 0.03109(2) 0.0259(3) Uani 1 1 d . . .
N8 N -0.03810(7) 0.66422(7) -0.00033(3) 0.0260(3) Uani 1 1 d . . .
C9 C -0.01896(8) 0.72788(8) -0.00003(3) 0.0261(4) Uani 1 1 d . . .
C10 C 0.00908(9) 0.76327(10) -0.02179(3) 0.0340(4) Uani 1 1 d . . .
H10A H 0.0182 0.7458 -0.0361 0.041 Uiso 1 1 calc R . .
C11 C 0.02366(10) 0.82328(10) -0.02270(4) 0.0407(5) Uani 1 1 d . . .
H11A H 0.0431 0.8471 -0.0375 0.049 Uiso 1 1 calc R . .
C12 C 0.00994(11) 0.84885(10) -0.00202(4) 0.0412(5) Uani 1 1 d . . .
H12A H 0.0191 0.8899 -0.0028 0.049 Uiso 1 1 calc R . .
C13 C -0.01733(9) 0.81401(9) 0.01980(3) 0.0329(4) Uani 1 1 d . . .
H13A H -0.0271 0.8313 0.0340 0.039 Uiso 1 1 calc R . .
C14 C -0.03030(8) 0.75456(8) 0.02105(3) 0.0250(3) Uani 1 1 d . . .
N15 N -0.05620(7) 0.71972(7) 0.04420(3) 0.0246(3) Uani 1 1 d . . .
C16 C -0.02868(7) 0.73401(8) 0.06711(3) 0.0220(3) Uani 1 1 d . . .
O16 O -0.05712(5) 0.70424(6) 0.08651(2) 0.0264(3) Uani 1 1 d . . .
C17 C 0.03424(7) 0.78661(7) 0.07109(3) 0.0222(3) Uani 1 1 d . . .
N18 N 0.04151(7) 0.80836(6) 0.09535(2) 0.0230(3) Uani 1 1 d . . .
C19 C 0.09339(9) 0.85885(8) 0.10132(3) 0.0306(4) Uani 1 1 d . . .
H19A H 0.0983 0.8748 0.1183 0.037 Uiso 1 1 calc R . .
C20 C 0.14019(9) 0.88877(9) 0.08387(4) 0.0356(4) Uani 1 1 d . . .
H20A H 0.1756 0.9258 0.0884 0.043 Uiso 1 1 calc R . .
C21 C 0.13433(9) 0.86356(9) 0.05972(4) 0.0353(4) Uani 1 1 d . . .
H21A H 0.1669 0.8819 0.0477 0.042 Uiso 1 1 calc R . .
C22 C 0.08086(8) 0.81153(8) 0.05297(3) 0.0284(4) Uani 1 1 d . . .
H22A H 0.0762 0.7934 0.0365 0.034 Uiso 1 1 calc R . .
C23 C -0.07849(10) 0.62899(10) -0.02186(3) 0.0367(4) Uani 1 1 d . . .
H23A H -0.0741 0.5935 -0.0254 0.055 Uiso 1 1 calc R . .
H23B H -0.0674 0.6546 -0.0373 0.055 Uiso 1 1 calc R . .
H23C H -0.1207 0.6155 -0.0172 0.055 Uiso 1 1 calc R . .
C24 C -0.11978(8) 0.67079(10) 0.04347(4) 0.0374(5) Uani 1 1 d . . .
H24A H -0.1226 0.6329 0.0494 0.056 Uiso 1 1 calc R . .
H24B H -0.1351 0.6656 0.0258 0.056 Uiso 1 1 calc R . .
H24C H -0.1442 0.6812 0.0548 0.056 Uiso 1 1 calc R . .
S30 S 0.14361(3) 0.71917(2) -0.006872(8) 0.03336(12) Uani 1 1 d . . .
O31 O 0.14000(6) 0.67679(6) 0.01281(2) 0.0347(3) Uani 1 1 d . . .
O32 O 0.09373(8) 0.69347(8) -0.02447(3) 0.0507(4) Uani 1 1 d . . .
O33 O 0.16307(9) 0.77908(7) 0.00243(3) 0.0553(5) Uani 1 1 d . . .
C30 C 0.20752(11) 0.72721(10) -0.02573(4) 0.0457(5) Uani 1 1 d . . .
F31 F 0.21703(10) 0.76306(7) -0.04597(3) 0.0831(6) Uani 1 1 d . . .
F32 F 0.25785(8) 0.75159(9) -0.01211(4) 0.0872(6) Uani 1 1 d . . .
F33 F 0.19749(7) 0.67449(6) -0.03481(3) 0.0571(4) Uani 1 1 d . . .
S40 S 0.14107(2) 0.55498(2) 0.067407(9) 0.03562(12) Uani 1 1 d . . .
O41 O 0.12254(7) 0.58162(7) 0.04723(3) 0.0386(3) Uani 1 1 d . . .
O42 O 0.15115(11) 0.58496(11) 0.09171(3) 0.0726(6) Uani 1 1 d . . .
O43 O 0.10812(10) 0.49046(8) 0.06741(5) 0.0803(7) Uani 1 1 d . . .
C40 C 0.21587(13) 0.57309(14) 0.05696(6) 0.0643(7) Uani 1 1 d . . .
F41 F 0.24207(9) 0.55586(10) 0.07451(4) 0.0996(7) Uani 1 1 d . . .
F42 F 0.21199(11) 0.54360(12) 0.03546(4) 0.1156(8) Uani 1 1 d . . .
F43 F 0.25057(9) 0.63121(10) 0.05322(5) 0.1105(7) 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 O31 2.0948(13) . ?
Fe1 O16 2.0964(11) 16_454 ?
Fe1 O41 2.1100(14) . ?
Fe1 N18 2.1632(14) 16_454 ?
Fe1 N1 2.1674(15) . ?
Fe1 O7 2.1769(13) . ?
N1 C2 1.337(2) . ?
N1 C6 1.343(2) . ?
C2 C3 1.370(3) . ?
C3 C4 1.368(4) . ?
C4 C5 1.389(3) . ?
C5 C6 1.379(3) . ?
C6 C7 1.504(2) . ?
C7 O7 1.247(2) . ?
C7 N8 1.347(2) . ?
N8 C9 1.438(2) . ?
N8 C23 1.478(2) . ?
C9 C14 1.391(2) . ?
C9 C10 1.396(2) . ?
C10 C11 1.379(3) . ?
C11 C12 1.386(3) . ?
C12 C13 1.390(3) . ?
C13 C14 1.378(3) . ?
C14 N15 1.441(2) . ?
N15 C16 1.334(2) . ?
N15 C24 1.466(2) . ?
C16 O16 1.2492(19) . ?
C16 C17 1.500(2) . ?
O16 Fe1 2.0964(11) 16_454 ?
C17 N18 1.349(2) . ?
C17 C22 1.392(2) . ?
N18 C19 1.338(2) . ?
N18 Fe1 2.1632(14) 16_454 ?
C19 C20 1.381(3) . ?
C20 C21 1.380(3) . ?
C21 C22 1.386(3) . ?
S30 O32 1.4276(16) . ?
S30 O33 1.4293(15) . ?
S30 O31 1.4530(13) . ?
S30 C30 1.818(2) . ?
C30 F32 1.314(3) . ?
C30 F33 1.319(3) . ?
C30 F31 1.330(2) . ?
S40 O43 1.4203(19) . ?
S40 O42 1.4283(18) . ?
S40 O41 1.4471(14) . ?
S40 C40 1.801(3) . ?
C40 F43 1.302(3) . ?
C40 F42 1.320(3) . ?
C40 F41 1.325(3) . ?

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
O31 Fe1 O16 170.56(5) . 16_454 ?
O31 Fe1 O41 85.60(6) . . ?
O16 Fe1 O41 94.98(5) 16_454 . ?
O31 Fe1 N18 94.70(5) . 16_454 ?
O16 Fe1 N18 75.90(5) 16_454 16_454 ?
O41 Fe1 N18 99.12(6) . 16_454 ?
O31 Fe1 N1 102.84(5) . . ?
O16 Fe1 N1 86.60(5) 16_454 . ?
O41 Fe1 N1 88.85(6) . . ?
N18 Fe1 N1 161.27(5) 16_454 . ?
O31 Fe1 O7 88.21(5) . . ?
O16 Fe1 O7 94.02(5) 16_454 . ?
O41 Fe1 O7 161.14(5) . . ?
N18 Fe1 O7 99.13(5) 16_454 . ?
N1 Fe1 O7 75.19(5) . . ?
C2 N1 C6 118.43(16) . . ?
C2 N1 Fe1 123.98(13) . . ?
C6 N1 Fe1 115.36(12) . . ?
N1 C2 C3 122.9(2) . . ?
C4 C3 C2 118.9(2) . . ?
C3 C4 C5 119.2(2) . . ?
C6 C5 C4 118.8(2) . . ?
N1 C6 C5 121.79(18) . . ?
N1 C6 C7 111.91(15) . . ?
C5 C6 C7 126.12(18) . . ?
O7 C7 N8 121.42(16) . . ?
O7 C7 C6 118.01(15) . . ?
N8 C7 C6 120.56(15) . . ?
C7 O7 Fe1 114.09(11) . . ?
C7 N8 C9 119.74(14) . . ?
C7 N8 C23 124.27(16) . . ?
C9 N8 C23 115.56(14) . . ?
C14 C9 C10 118.99(17) . . ?
C14 C9 N8 121.39(15) . . ?
C10 C9 N8 119.54(16) . . ?
C11 C10 C9 120.59(18) . . ?
C10 C11 C12 120.06(18) . . ?
C11 C12 C13 119.6(2) . . ?
C14 C13 C12 120.45(18) . . ?
C13 C14 C9 120.22(16) . . ?
C13 C14 N15 119.92(16) . . ?
C9 C14 N15 119.86(16) . . ?
C16 N15 C14 123.96(14) . . ?
C16 N15 C24 117.36(14) . . ?
C14 N15 C24 118.10(14) . . ?
O16 C16 N15 119.12(15) . . ?
O16 C16 C17 117.72(14) . . ?
N15 C16 C17 123.07(14) . . ?
C16 O16 Fe1 116.00(11) . 16_454 ?
N18 C17 C22 122.13(16) . . ?
N18 C17 C16 111.11(14) . . ?
C22 C17 C16 126.76(15) . . ?
C19 N18 C17 118.44(14) . . ?
C19 N18 Fe1 126.51(11) . 16_454 ?
C17 N18 Fe1 114.56(11) . 16_454 ?
N18 C19 C20 122.75(16) . . ?
C21 C20 C19 118.40(17) . . ?
C20 C21 C22 119.92(17) . . ?
C21 C22 C17 117.99(16) . . ?
O32 S30 O33 117.27(11) . . ?
O32 S30 O31 113.41(9) . . ?
O33 S30 O31 114.38(9) . . ?
O32 S30 C30 104.29(10) . . ?
O33 S30 C30 104.35(11) . . ?
O31 S30 C30 100.53(10) . . ?
S30 O31 Fe1 133.02(9) . . ?
F32 C30 F33 108.6(2) . . ?
F32 C30 F31 107.5(2) . . ?
F33 C30 F31 106.90(18) . . ?
F32 C30 S30 111.61(16) . . ?
F33 C30 S30 111.70(15) . . ?
F31 C30 S30 110.34(18) . . ?
O43 S40 O42 117.44(14) . . ?
O43 S40 O41 113.48(11) . . ?
O42 S40 O41 113.69(10) . . ?
O43 S40 C40 103.47(13) . . ?
O42 S40 C40 104.14(14) . . ?
O41 S40 C40 102.23(12) . . ?
S40 O41 Fe1 137.22(9) . . ?
F43 C40 F42 109.5(3) . . ?
F43 C40 F41 108.1(3) . . ?
F42 C40 F41 107.4(3) . . ?
F43 C40 S40 111.4(2) . . ?
F42 C40 S40 109.8(2) . . ?
F41 C40 S40 110.5(2) . . ?

_diffrn_measured_fraction_theta_max 0.874
_diffrn_reflns_theta_full        29.50
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         0.540
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.068

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 212 23 ' '
2 -0.058 0.333 0.083 102 16 ' '
3 0.000 0.000 0.250 486 44 ' '
4 0.000 0.722 0.250 101 16 ' '
5 0.058 0.391 0.417 101 16 ' '
6 0.000 0.000 0.500 212 23 ' '
7 -0.058 0.609 0.583 102 16 ' '
8 0.000 0.000 0.750 487 44 ' '
9 0.000 0.278 0.750 102 16 ' '
10 0.058 0.667 0.917 102 16 ' '
11 0.334 0.667 0.417 471 44 ' '
12 0.334 0.667 0.917 471 44 ' '
13 0.278 0.278 0.250 103 16 ' '
14 0.278 1.000 0.750 102 16 ' '
15 0.333 0.667 0.167 213 23 ' '
16 0.333 0.667 0.667 213 23 ' '
17 0.333 0.944 0.417 100 16 ' '
18 0.333 0.389 0.917 99 16 ' '
19 0.391 1.058 0.083 101 16 ' '
20 0.391 0.333 0.583 101 16 ' '
21 0.667 0.334 0.083 469 44 ' '
22 0.667 0.333 0.583 469 44 ' '
23 0.611 0.667 0.417 100 16 ' '
24 0.611 0.944 0.917 100 16 ' '
25 0.667 0.333 0.333 213 23 ' '
26 0.667 0.333 0.833 213 23 ' '
27 0.667 0.611 0.083 99 16 ' '
28 0.667 0.056 0.583 100 16 ' '
29 0.722 1.000 0.250 101 16 ' '
30 0.722 0.722 0.750 101 16 ' '
_platon_squeeze_details          
;
 SQUEEZE suggests 698e/cell = 19.4e/asu
 Solvent = MeCN = C2H3N = 22e.
 1MeCN per asu was used as the solvent present.
 
 From SQUEEZE, atom list low by C2H3N per asu, so UNIT low by
 C72 H108 N36, i.e. C792 H648 N144 O288 F216 S72 Fe36
;
_database_code_depnum_ccdc_archive 'CCDC 995554'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_[Fe(8)(OTf)2(thf)]

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H31 F6 Fe N3 O13 S2'
_chemical_formula_sum            'C31 H31 F6 Fe N3 O13 S2'
_chemical_formula_weight         887.56

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'
N N 0.0061 0.0033 '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'
F F 0.0171 0.0103 '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'
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                   12.1402(4)
_cell_length_b                   12.1595(4)
_cell_length_c                   13.5926(3)
_cell_angle_alpha                81.615(2)
_cell_angle_beta                 70.378(3)
_cell_angle_gamma                88.442(3)
_cell_volume                     1869.29(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    173
_cell_measurement_reflns_used    8106
_cell_measurement_theta_min      3.1039
_cell_measurement_theta_max      32.5779

_exptl_crystal_description       blocks
_exptl_crystal_colour            Orange-red
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             908
_exptl_absorpt_coefficient_mu    0.612
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.875
_exptl_absorpt_correction_T_max  0.935
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET) 
(compiled Aug  3 2011,13:03:54) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'OD Xcalibur 3'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 15.9825
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21510
_diffrn_reflns_av_R_equivalents  0.0184
_diffrn_reflns_av_sigmaI/netI    0.0358
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.11
_diffrn_reflns_theta_max         32.65
_reflns_number_total             12149
_reflns_number_gt                9276
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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. 
;

_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)+(0.0610P)²+0.6259P] 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     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12149
_refine_ls_number_parameters     581
_refine_ls_number_restraints     222
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0473
_refine_ls_wR_factor_ref         0.1310
_refine_ls_wR_factor_gt          0.1205
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.056
_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
Fe Fe 0.41159(2) 0.74036(2) 0.293273(19) 0.02765(7) Uani 1 1 d . . .
N1 N 0.28642(13) 0.63389(11) 0.27430(11) 0.0271(3) Uani 1 1 d . B .
C2 C 0.27118(16) 0.53088(14) 0.32684(14) 0.0289(3) Uani 1 1 d . . .
C3 C 0.16759(18) 0.47136(16) 0.34842(18) 0.0403(5) Uani 1 1 d . B .
H3A H 0.1558 0.3985 0.3871 0.048 Uiso 1 1 calc R . .
C4 C 0.08179(19) 0.52152(17) 0.31172(19) 0.0443(5) Uani 1 1 d . . .
H4A H 0.0091 0.4837 0.3274 0.053 Uiso 1 1 calc R B .
C5 C 0.10154(17) 0.62654(15) 0.25227(17) 0.0370(4) Uani 1 1 d . B .
H5A H 0.0446 0.6603 0.2246 0.044 Uiso 1 1 calc R . .
C6 C 0.20665(15) 0.68047(13) 0.23461(14) 0.0282(3) Uani 1 1 d . . .
C7 C 0.37672(15) 0.50077(14) 0.35995(13) 0.0287(3) Uani 1 1 d . B .
O7 O 0.44161(11) 0.57880(10) 0.35951(10) 0.0322(3) Uani 1 1 d . B .
N8 N 0.40344(14) 0.39577(12) 0.38509(13) 0.0323(3) Uani 1 1 d . . .
C9 C 0.34297(17) 0.29871(14) 0.37798(15) 0.0337(4) Uani 1 1 d D A .
C10 C 0.26852(19) 0.23310(16) 0.46753(16) 0.0373(4) Uani 1 1 d D . .
C11 C 0.2205(2) 0.13588(18) 0.45379(19) 0.0495(5) Uani 1 1 d D A .
H11A H 0.1697 0.0901 0.5137 0.059 Uiso 1 1 calc R . .
C12 C 0.2453(2) 0.1045(2) 0.3548(2) 0.0543(6) Uani 1 1 d . . .
H12A H 0.2133 0.0370 0.3475 0.065 Uiso 1 1 calc R A .
C13 C 0.3165(2) 0.1716(2) 0.26705(19) 0.0524(6) Uani 1 1 d . A .
H13A H 0.3316 0.1515 0.1988 0.063 Uiso 1 1 calc R . .
C14 C 0.3658(2) 0.26788(18) 0.27816(17) 0.0437(5) Uani 1 1 d . . .
H14A H 0.4156 0.3135 0.2175 0.052 Uiso 1 1 calc R A .
C15 C 0.2277(4) 0.2617(2) 0.5783(2) 0.0377(8) Uani 0.815(6) 1 d PDU A 1
O15 O 0.1374(2) 0.2254(2) 0.64385(17) 0.0648(9) Uani 0.815(6) 1 d PD A 1
O16 O 0.3002(2) 0.3298(2) 0.59422(16) 0.0487(6) Uani 0.815(6) 1 d PDU A 1
C17 C 0.2635(5) 0.3602(6) 0.7008(4) 0.0576(14) Uani 0.815(6) 1 d PDU A 1
H17A H 0.1969 0.4098 0.7104 0.086 Uiso 0.815(6) 1 calc PR A 1
H17B H 0.3286 0.3982 0.7103 0.086 Uiso 0.815(6) 1 calc PR A 1
H17C H 0.2406 0.2928 0.7529 0.086 Uiso 0.815(6) 1 calc PR A 1
C15' C 0.2482(15) 0.2577(10) 0.5770(8) 0.060(7) Uiso 0.185(6) 1 d PDU A 2
O15' O 0.2204(11) 0.1798(9) 0.6529(8) 0.067(4) Uiso 0.185(6) 1 d PD A 2
O16' O 0.2570(11) 0.3562(8) 0.5912(9) 0.049(3) Uiso 0.185(6) 1 d PDU A 2
C17' C 0.249(3) 0.379(3) 0.695(2) 0.079(9) Uiso 0.185(6) 1 d PDU A 2
H17D H 0.1847 0.3344 0.7482 0.119 Uiso 0.185(6) 1 calc PR A 2
H17E H 0.2355 0.4578 0.6989 0.119 Uiso 0.185(6) 1 calc PR A 2
H17F H 0.3228 0.3586 0.7073 0.119 Uiso 0.185(6) 1 calc PR A 2
C18 C 0.24661(16) 0.79773(14) 0.18207(14) 0.0293(3) Uani 1 1 d . B .
O18 O 0.31638(12) 0.84486(10) 0.21354(11) 0.0339(3) Uani 1 1 d . B .
N19 N 0.21158(14) 0.84962(12) 0.10520(12) 0.0307(3) Uani 1 1 d . . .
C20 C 0.14245(17) 0.79809(15) 0.05601(15) 0.0325(4) Uani 1 1 d . B .
C21 C 0.02702(17) 0.82795(15) 0.06800(15) 0.0340(4) Uani 1 1 d . . .
C22 C -0.0333(2) 0.77447(19) 0.0165(2) 0.0483(5) Uani 1 1 d . B .
H22A H -0.1120 0.7931 0.0244 0.058 Uiso 1 1 calc R . .
C23 C 0.0196(3) 0.6952(2) -0.0456(2) 0.0649(8) Uani 1 1 d . . .
H23A H -0.0231 0.6584 -0.0789 0.078 Uiso 1 1 calc R B .
C24 C 0.1348(3) 0.6691(2) -0.0595(3) 0.0684(8) Uani 1 1 d . B .
H24A H 0.1722 0.6162 -0.1042 0.082 Uiso 1 1 calc R . .
C25 C 0.1961(2) 0.72004(19) -0.00816(19) 0.0491(5) Uani 1 1 d . . .
H25A H 0.2750 0.7013 -0.0171 0.059 Uiso 1 1 calc R B .
C26 C -0.03772(19) 0.91466(17) 0.12966(16) 0.0393(4) Uani 1 1 d . B .
O26 O -0.13073(19) 0.9467(2) 0.12638(18) 0.0806(7) Uani 1 1 d . . .
O27 O 0.01623(15) 0.95426(15) 0.18654(14) 0.0527(4) Uani 1 1 d . . .
C28 C -0.0431(3) 1.0399(2) 0.2473(2) 0.0679(8) Uani 1 1 d . B .
H28A H -0.0854 1.0871 0.2078 0.102 Uiso 1 1 calc R . .
H28B H 0.0146 1.0854 0.2603 0.102 Uiso 1 1 calc R . .
H28C H -0.0985 1.0053 0.3148 0.102 Uiso 1 1 calc R . .
C29 C 0.51416(19) 0.37493(18) 0.4067(2) 0.0445(5) Uani 1 1 d . B .
H29A H 0.5797 0.4077 0.3455 0.067 Uiso 1 1 calc R . .
H29B H 0.5245 0.2946 0.4204 0.067 Uiso 1 1 calc R . .
H29C H 0.5117 0.4086 0.4687 0.067 Uiso 1 1 calc R . .
C30 C 0.25936(19) 0.96257(16) 0.05940(17) 0.0411(5) Uani 1 1 d . B .
H30A H 0.2414 1.0096 0.1153 0.062 Uiso 1 1 calc R . .
H30B H 0.2242 0.9937 0.0065 0.062 Uiso 1 1 calc R . .
H30C H 0.3444 0.9597 0.0259 0.062 Uiso 1 1 calc R . .
S40 S 0.21840(5) 0.72454(5) 0.54778(4) 0.03802(16) Uani 0.8947(17) 1 d PDU B 1
O41 O 0.3005(2) 0.7709(3) 0.4466(2) 0.0511(8) Uani 0.8947(17) 1 d PDU B 1
O42 O 0.20318(18) 0.60640(15) 0.56104(18) 0.0622(6) Uani 0.8947(17) 1 d PD B 1
O43 O 0.2304(2) 0.7716(3) 0.6335(2) 0.0770(8) Uani 0.8947(17) 1 d PDU B 1
C40 C 0.0795(2) 0.77615(19) 0.5391(2) 0.0429(5) Uani 0.8947(17) 1 d PD B 1
F41 F -0.00612(13) 0.74820(14) 0.63041(15) 0.0632(5) Uani 0.8947(17) 1 d PD B 1
F42 F 0.0807(2) 0.88605(14) 0.51811(17) 0.0694(6) Uani 0.8947(17) 1 d PDU B 1
F43 F 0.05231(19) 0.7347(2) 0.46641(18) 0.0855(7) Uani 0.8947(17) 1 d PDU B 1
S40' S 0.1664(5) 0.7615(4) 0.5103(4) 0.0472(15) Uiso 0.1053(17) 1 d PDU B 2
O41' O 0.2910(12) 0.755(2) 0.4516(17) 0.055(8) Uiso 0.1053(17) 1 d PDU B 2
O42' O 0.1305(19) 0.8753(10) 0.5190(17) 0.073(6) Uiso 0.1053(17) 1 d PDU B 2
O43' O 0.0929(15) 0.6889(13) 0.4871(13) 0.063(4) Uiso 0.1053(17) 1 d PDU B 2
C40' C 0.1614(12) 0.7093(11) 0.6440(10) 0.046(5) Uiso 0.1053(17) 1 d PD B 2
F41' F 0.0522(11) 0.7102(12) 0.7091(9) 0.073(4) Uiso 0.1053(17) 1 d PD B 2
F42' F 0.1981(14) 0.6069(10) 0.6485(12) 0.084(5) Uiso 0.1053(17) 1 d PD B 2
F43' F 0.2276(14) 0.7722(13) 0.6721(12) 0.063(5) Uiso 0.1053(17) 1 d PDU B 2
S50 S 0.57938(5) 0.71282(4) 0.04524(4) 0.03760(11) Uani 1 1 d . . .
O51 O 0.55288(13) 0.71675(12) 0.15717(11) 0.0411(3) Uani 1 1 d . B .
O52 O 0.47996(19) 0.70960(19) 0.01263(16) 0.0692(5) Uani 1 1 d . B .
O53 O 0.6757(2) 0.78435(16) -0.02000(14) 0.0706(6) Uani 1 1 d . B .
C50 C 0.6398(3) 0.5761(2) 0.0344(2) 0.0635(7) Uani 1 1 d . B .
F51 F 0.6696(2) 0.55301(17) -0.06226(16) 0.1016(7) Uani 1 1 d . . .
F52 F 0.7363(2) 0.57057(19) 0.0633(2) 0.1061(8) Uani 1 1 d . . .
F53 F 0.5668(3) 0.49785(14) 0.09687(18) 0.1060(8) Uani 1 1 d . . .
O60 O 0.5158(4) 0.8713(4) 0.3001(3) 0.0333(8) Uani 0.703(9) 1 d PDU B 1
C61 C 0.5192(5) 0.9190(4) 0.3888(3) 0.0451(10) Uani 0.703(9) 1 d PDU B 1
H61A H 0.5346 0.8614 0.4418 0.054 Uiso 0.703(9) 1 calc PR B 1
H61B H 0.4438 0.9539 0.4224 0.054 Uiso 0.703(9) 1 calc PR B 1
C62 C 0.6144(5) 1.0031(4) 0.3479(3) 0.0670(17) Uani 0.703(9) 1 d PDU B 1
H62A H 0.6909 0.9687 0.3419 0.080 Uiso 0.703(9) 1 calc PR B 1
H62B H 0.6016 1.0614 0.3941 0.080 Uiso 0.703(9) 1 calc PR B 1
C63 C 0.6092(7) 1.0510(5) 0.2395(5) 0.063(2) Uani 0.703(9) 1 d PDU B 1
H63A H 0.5526 1.1119 0.2449 0.075 Uiso 0.703(9) 1 calc PR B 1
H63B H 0.6871 1.0798 0.1912 0.075 Uiso 0.703(9) 1 calc PR B 1
C64 C 0.5699(4) 0.9535(3) 0.2016(2) 0.0427(10) Uani 0.703(9) 1 d PDU B 1
H64A H 0.6372 0.9208 0.1513 0.051 Uiso 0.703(9) 1 calc PR B 1
H64B H 0.5118 0.9766 0.1665 0.051 Uiso 0.703(9) 1 calc PR B 1
O60' O 0.4961(9) 0.8861(8) 0.2962(8) 0.029(2) Uiso 0.297(9) 1 d PDU B 2
C61' C 0.4899(9) 0.9361(8) 0.3852(7) 0.040(3) Uiso 0.297(9) 1 d PDU B 2
H61C H 0.5245 0.8872 0.4315 0.048 Uiso 0.297(9) 1 calc PR B 2
H61D H 0.4074 0.9488 0.4262 0.048 Uiso 0.297(9) 1 calc PR B 2
C62' C 0.5553(8) 1.0422(6) 0.3470(5) 0.0392(19) Uiso 0.297(9) 1 d PDU B 2
H62C H 0.6130 1.0474 0.3833 0.047 Uiso 0.297(9) 1 calc PR B 2
H62D H 0.5014 1.1051 0.3608 0.047 Uiso 0.297(9) 1 calc PR B 2
C63' C 0.6165(14) 1.0455(10) 0.2304(8) 0.041(3) Uiso 0.297(9) 1 d PDU B 2
H63C H 0.6996 1.0690 0.2103 0.049 Uiso 0.297(9) 1 calc PR B 2
H63D H 0.5781 1.0977 0.1897 0.049 Uiso 0.297(9) 1 calc PR B 2
C64' C 0.6065(11) 0.9272(10) 0.2105(9) 0.066(4) Uiso 0.297(9) 1 d PDU B 2
H64C H 0.6004 0.9256 0.1399 0.079 Uiso 0.297(9) 1 calc PR B 2
H64D H 0.6741 0.8828 0.2167 0.079 Uiso 0.297(9) 1 calc PR B 2


_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
Fe O60' 2.083(9) . ?
Fe O60 2.091(3) . ?
Fe O51 2.1081(15) . ?
Fe O7 2.1139(12) . ?
Fe O18 2.1178(13) . ?
Fe N1 2.1259(14) . ?
Fe O41 2.147(2) . ?
Fe O41' 2.187(17) . ?
N1 C2 1.333(2) . ?
N1 C6 1.335(2) . ?
C2 C3 1.390(2) . ?
C2 C7 1.514(2) . ?
C3 C4 1.390(3) . ?
C4 C5 1.388(3) . ?
C5 C6 1.382(2) . ?
C6 C18 1.512(2) . ?
C7 O7 1.248(2) . ?
C7 N8 1.333(2) . ?
N8 C9 1.439(2) . ?
N8 C29 1.477(2) . ?
C9 C14 1.396(3) . ?
C9 C10 1.397(3) . ?
C10 C11 1.395(3) . ?
C10 C15' 1.498(10) . ?
C10 C15 1.508(3) . ?
C11 C12 1.385(3) . ?
C12 C13 1.377(3) . ?
C13 C14 1.380(3) . ?
C15 O15 1.203(4) . ?
C15 O16 1.315(4) . ?
O16 C17 1.465(4) . ?
C15' O16' 1.254(12) . ?
C15' O15' 1.254(12) . ?
O16' C17' 1.44(2) . ?
C18 O18 1.253(2) . ?
C18 N19 1.328(2) . ?
N19 C20 1.439(2) . ?
N19 C30 1.470(2) . ?
C20 C25 1.383(3) . ?
C20 C21 1.399(3) . ?
C21 C22 1.397(3) . ?
C21 C26 1.484(3) . ?
C22 C23 1.376(4) . ?
C23 C24 1.382(4) . ?
C24 C25 1.387(3) . ?
C26 O26 1.197(3) . ?
C26 O27 1.313(3) . ?
O27 C28 1.448(3) . ?
S40 O43 1.422(2) . ?
S40 O42 1.431(2) . ?
S40 O41 1.444(2) . ?
S40 C40 1.818(3) . ?
C40 F43 1.309(3) . ?
C40 F42 1.325(3) . ?
C40 F41 1.329(3) . ?
S40' O43' 1.411(11) . ?
S40' O42' 1.449(11) . ?
S40' O41' 1.460(12) . ?
S40' C40' 1.817(12) . ?
C40' F43' 1.304(12) . ?
C40' F42' 1.311(12) . ?
C40' F41' 1.325(12) . ?
S50 O52 1.4219(19) . ?
S50 O53 1.4299(19) . ?
S50 O51 1.4533(14) . ?
S50 C50 1.805(3) . ?
C50 F53 1.310(4) . ?
C50 F51 1.311(3) . ?
C50 F52 1.352(4) . ?
O60 C61 1.425(4) . ?
O60 C64 1.510(5) . ?
C61 C62 1.469(5) . ?
C62 C63 1.525(7) . ?
C63 C64 1.508(6) . ?
O60' C61' 1.410(11) . ?
O60' C64' 1.491(11) . ?
C61' C62' 1.466(10) . ?
C62' C63' 1.502(11) . ?
C63' C64' 1.518(12) . ?

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
O60' Fe O60 8.5(4) . . ?
O60' Fe O51 87.9(3) . . ?
O60 Fe O51 84.29(12) . . ?
O60' Fe O7 125.7(3) . . ?
O60 Fe O7 117.74(16) . . ?
O51 Fe O7 87.25(6) . . ?
O60' Fe O18 85.6(3) . . ?
O60 Fe O18 93.59(16) . . ?
O51 Fe O18 96.14(6) . . ?
O7 Fe O18 148.67(5) . . ?
O60' Fe N1 159.8(3) . . ?
O60 Fe N1 168.17(16) . . ?
O51 Fe N1 98.35(6) . . ?
O7 Fe N1 74.00(5) . . ?
O18 Fe N1 74.69(5) . . ?
O60' Fe O41 83.0(3) . . ?
O60 Fe O41 85.32(14) . . ?
O51 Fe O41 166.22(9) . . ?
O7 Fe O41 89.61(10) . . ?
O18 Fe O41 93.51(10) . . ?
N1 Fe O41 93.66(9) . . ?
O60' Fe O41' 88.6(7) . . ?
O60 Fe O41' 90.7(7) . . ?
O51 Fe O41' 168.0(6) . . ?
O7 Fe O41' 85.5(7) . . ?
O18 Fe O41' 95.0(7) . . ?
N1 Fe O41' 88.7(6) . . ?
O41 Fe O41' 5.7(7) . . ?
C2 N1 C6 121.39(14) . . ?
C2 N1 Fe 118.25(11) . . ?
C6 N1 Fe 117.90(11) . . ?
N1 C2 C3 120.73(15) . . ?
N1 C2 C7 109.10(14) . . ?
C3 C2 C7 130.05(15) . . ?
C2 C3 C4 118.06(16) . . ?
C5 C4 C3 120.46(17) . . ?
C6 C5 C4 117.92(16) . . ?
N1 C6 C5 121.25(15) . . ?
N1 C6 C18 109.28(14) . . ?
C5 C6 C18 129.18(15) . . ?
O7 C7 N8 120.28(15) . . ?
O7 C7 C2 117.20(15) . . ?
N8 C7 C2 122.47(15) . . ?
C7 O7 Fe 118.32(11) . . ?
C7 N8 C9 125.57(15) . . ?
C7 N8 C29 118.19(15) . . ?
C9 N8 C29 115.57(15) . . ?
C14 C9 C10 120.28(18) . . ?
C14 C9 N8 117.68(17) . . ?
C10 C9 N8 121.95(17) . . ?
C11 C10 C9 118.0(2) . . ?
C11 C10 C15' 119.4(5) . . ?
C9 C10 C15' 122.4(5) . . ?
C11 C10 C15 116.1(2) . . ?
C9 C10 C15 125.80(19) . . ?
C12 C11 C10 121.5(2) . . ?
C13 C12 C11 119.8(2) . . ?
C12 C13 C14 120.0(2) . . ?
C13 C14 C9 120.4(2) . . ?
O15 C15 O16 124.5(3) . . ?
O15 C15 C10 122.5(3) . . ?
O16 C15 C10 113.1(3) . . ?
C15 O16 C17 114.9(3) . . ?
O16' C15' O15' 121.3(11) . . ?
O16' C15' C10 119.2(10) . . ?
O15' C15' C10 119.5(9) . . ?
C15' O16' C17' 119.2(19) . . ?
O18 C18 N19 120.49(15) . . ?
O18 C18 C6 116.95(14) . . ?
N19 C18 C6 122.55(15) . . ?
C18 O18 Fe 116.62(11) . . ?
C18 N19 C20 124.31(14) . . ?
C18 N19 C30 116.90(15) . . ?
C20 N19 C30 118.33(14) . . ?
C25 C20 C21 120.39(18) . . ?
C25 C20 N19 117.34(18) . . ?
C21 C20 N19 122.21(17) . . ?
C22 C21 C20 118.41(19) . . ?
C22 C21 C26 116.11(19) . . ?
C20 C21 C26 125.46(17) . . ?
C23 C22 C21 121.0(2) . . ?
C22 C23 C24 120.0(2) . . ?
C23 C24 C25 120.0(2) . . ?
C20 C25 C24 120.1(2) . . ?
O26 C26 O27 123.0(2) . . ?
O26 C26 C21 122.5(2) . . ?
O27 C26 C21 114.48(18) . . ?
C26 O27 C28 116.5(2) . . ?
O43 S40 O42 117.56(17) . . ?
O43 S40 O41 113.32(18) . . ?
O42 S40 O41 113.83(16) . . ?
O43 S40 C40 103.77(14) . . ?
O42 S40 C40 103.38(12) . . ?
O41 S40 C40 102.57(16) . . ?
S40 O41 Fe 146.8(2) . . ?
F43 C40 F42 108.6(2) . . ?
F43 C40 F41 107.7(2) . . ?
F42 C40 F41 106.5(2) . . ?
F43 C40 S40 111.30(18) . . ?
F42 C40 S40 111.93(18) . . ?
F41 C40 S40 110.58(18) . . ?
O43' S40' O42' 118.1(10) . . ?
O43' S40' O41' 115.1(10) . . ?
O42' S40' O41' 112.0(10) . . ?
O43' S40' C40' 105.5(8) . . ?
O42' S40' C40' 102.0(8) . . ?
O41' S40' C40' 101.4(10) . . ?
S40' O41' Fe 141.4(16) . . ?
F43' C40' F42' 109.8(11) . . ?
F43' C40' F41' 109.6(11) . . ?
F42' C40' F41' 108.8(11) . . ?
F43' C40' S40' 109.6(10) . . ?
F42' C40' S40' 109.7(10) . . ?
F41' C40' S40' 109.3(9) . . ?
O52 S50 O53 117.80(13) . . ?
O52 S50 O51 114.90(11) . . ?
O53 S50 O51 112.94(10) . . ?
O52 S50 C50 104.51(13) . . ?
O53 S50 C50 102.83(15) . . ?
O51 S50 C50 101.05(11) . . ?
S50 O51 Fe 140.84(10) . . ?
F53 C50 F51 108.0(2) . . ?
F53 C50 F52 107.0(3) . . ?
F51 C50 F52 108.3(3) . . ?
F53 C50 S50 112.2(2) . . ?
F51 C50 S50 112.0(2) . . ?
F52 C50 S50 109.24(19) . . ?
C61 O60 C64 108.6(3) . . ?
C61 O60 Fe 129.9(3) . . ?
C64 O60 Fe 118.7(3) . . ?
O60 C61 C62 106.2(3) . . ?
C61 C62 C63 103.8(3) . . ?
C64 C63 C62 103.8(4) . . ?
C63 C64 O60 104.9(3) . . ?
C61' O60' C64' 107.3(7) . . ?
C61' O60' Fe 127.6(7) . . ?
C64' O60' Fe 121.2(7) . . ?
O60' C61' C62' 107.6(7) . . ?
C61' C62' C63' 106.8(6) . . ?
C62' C63' C64' 104.7(6) . . ?
O60' C64' C63' 102.0(7) . . ?

_diffrn_measured_fraction_theta_max 0.885
_diffrn_reflns_theta_full        30.88
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         0.568
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.063
_database_code_depnum_ccdc_archive 'CCDC 995555'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_[Fe(6')(OH)]2(OTf)2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H30 Fe2 N6 O6, 2(C F3 O3 S), 2(C2 H3 N)'
_chemical_formula_sum            'C34 H36 F6 Fe2 N8 O12 S2'
_chemical_formula_weight         1038.53

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 '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                   9.0685(5)
_cell_length_b                   9.9914(4)
_cell_length_c                   13.1697(5)
_cell_angle_alpha                104.096(3)
_cell_angle_beta                 109.381(4)
_cell_angle_gamma                98.362(4)
_cell_volume                     1057.85(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    173
_cell_measurement_reflns_used    4091
_cell_measurement_theta_min      3.7426
_cell_measurement_theta_max      72.1256

_exptl_crystal_description       plates
_exptl_crystal_colour            Brown
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             530
_exptl_absorpt_coefficient_mu    7.283
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.328
_exptl_absorpt_correction_T_max  0.767
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET) 
(compiled May 16 2011,17:55:39) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'OD Xcalibur PX Ultra'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 8.2556
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8131
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0362
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.75
_diffrn_reflns_theta_max         72.27
_reflns_number_total             4080
_reflns_number_gt                3607
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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. 
;

_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)+(0.0783P)²+0.0723P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4080
_refine_ls_number_parameters     327
_refine_ls_number_restraints     117
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0417
_refine_ls_wR_factor_ref         0.1193
_refine_ls_wR_factor_gt          0.1150
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.086
_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 0.51880(4) 0.57483(4) 0.62256(3) 0.03504(14) Uani 1 1 d . . .
N1 N 0.5949(3) 0.5154(2) 0.76914(18) 0.0407(4) Uani 1 1 d . . .
C2 C 0.7466(3) 0.5791(3) 0.8417(2) 0.0474(6) Uani 1 1 d . . .
C3 C 0.8082(4) 0.5526(4) 0.9439(3) 0.0580(7) Uani 1 1 d . . .
H3A H 0.9153 0.5989 0.9964 0.070 Uiso 1 1 calc R . .
C4 C 0.7085(5) 0.4564(4) 0.9672(3) 0.0627(8) Uani 1 1 d . . .
H4A H 0.7475 0.4360 1.0367 0.075 Uiso 1 1 calc R . .
C5 C 0.5519(4) 0.3891(4) 0.8903(3) 0.0556(7) Uani 1 1 d . . .
H5A H 0.4836 0.3226 0.9061 0.067 Uiso 1 1 calc R . .
C6 C 0.4980(3) 0.4217(3) 0.7896(2) 0.0446(6) Uani 1 1 d . . .
C7 C 0.8324(4) 0.6781(3) 0.7979(3) 0.0540(7) Uani 1 1 d . . .
O8 O 0.7433(2) 0.6907(2) 0.70252(16) 0.0479(4) Uani 1 1 d . . .
O9 O 0.9751(3) 0.7376(4) 0.8500(2) 0.0814(8) Uani 1 1 d . . .
C10 C 0.3358(3) 0.3588(3) 0.6940(2) 0.0461(6) Uani 1 1 d . . .
H10A H 0.3392 0.2727 0.6393 0.055 Uiso 1 1 calc R . .
H10B H 0.2531 0.3310 0.7237 0.055 Uiso 1 1 calc R . .
N11 N 0.2941(3) 0.4674(2) 0.63665(19) 0.0400(4) Uani 1 1 d . . .
C12 C 0.2439(3) 0.5764(3) 0.7088(2) 0.0448(6) Uani 1 1 d . . .
H12A H 0.2955 0.5805 0.7890 0.054 Uiso 1 1 calc R . .
H12B H 0.1256 0.5479 0.6864 0.054 Uiso 1 1 calc R . .
C13 C 0.2901(3) 0.7212(3) 0.6980(2) 0.0430(5) Uani 1 1 d . . .
N14 N 0.4195(3) 0.7464(2) 0.67132(19) 0.0427(5) Uani 1 1 d . . .
C15 C 0.4782(4) 0.8775(3) 0.6714(3) 0.0534(7) Uani 1 1 d . . .
H15A H 0.5680 0.8940 0.6502 0.064 Uiso 1 1 calc R . .
C16 C 0.4118(5) 0.9891(3) 0.7013(4) 0.0679(9) Uani 1 1 d . . .
H16A H 0.4574 1.0822 0.7038 0.081 Uiso 1 1 calc R . .
C17 C 0.2776(5) 0.9623(4) 0.7276(4) 0.0685(9) Uani 1 1 d . . .
H17A H 0.2289 1.0373 0.7476 0.082 Uiso 1 1 calc R . .
C18 C 0.2141(4) 0.8271(3) 0.7250(3) 0.0566(7) Uani 1 1 d . . .
H18A H 0.1204 0.8070 0.7414 0.068 Uiso 1 1 calc R . .
C19 C 0.1641(3) 0.3998(3) 0.5234(3) 0.0473(6) Uani 1 1 d . . .
H19A H 0.0672 0.3537 0.5312 0.071 Uiso 1 1 calc R . .
H19B H 0.1991 0.3283 0.4774 0.071 Uiso 1 1 calc R . .
H19C H 0.1398 0.4724 0.4864 0.071 Uiso 1 1 calc R . .
O20 O 0.5372(2) 0.39781(18) 0.52760(14) 0.0398(4) Uani 1 1 d D . .
H20 H 0.613(4) 0.353(4) 0.554(4) 0.077(13) Uiso 1 1 d D . .
S30 S 0.14060(18) 0.74519(14) 0.30123(11) 0.0499(3) Uani 0.854(4) 1 d PDU A 1
O31 O 0.2658(4) 0.7747(4) 0.2594(3) 0.0811(11) Uani 0.854(4) 1 d PD A 1
O32 O -0.0163(4) 0.6830(5) 0.2189(3) 0.0898(12) Uani 0.854(4) 1 d PD A 1
O33 O 0.1821(4) 0.6820(4) 0.3900(3) 0.0750(9) Uani 0.854(4) 1 d PD A 1
C30 C 0.1330(6) 0.9208(5) 0.3717(4) 0.0705(12) Uani 0.854(4) 1 d PDU A 1
F31 F 0.0200(5) 0.9109(3) 0.4145(4) 0.1019(12) Uani 0.854(4) 1 d PDU A 1
F32 F 0.2720(5) 0.9974(4) 0.4500(3) 0.1086(13) Uani 0.854(4) 1 d PDU A 1
F33 F 0.0924(5) 0.9930(4) 0.2975(5) 0.1078(13) Uani 0.854(4) 1 d PDU A 1
S30' S 0.1704(14) 0.7604(12) 0.2925(10) 0.073(4) Uiso 0.146(4) 1 d PDU A 2
O31' O 0.152(4) 0.795(3) 0.1891(18) 0.116(9) Uiso 0.146(4) 1 d PD A 2
O32' O 0.071(3) 0.6277(18) 0.279(3) 0.107(8) Uiso 0.146(4) 1 d PD A 2
O33' O 0.3303(17) 0.782(2) 0.3651(16) 0.074(5) Uiso 0.146(4) 1 d PD A 2
C30' C 0.093(2) 0.889(2) 0.3656(17) 0.109(10) Uiso 0.146(4) 1 d PDU A 2
F31' F 0.110(3) 0.875(3) 0.4669(16) 0.109(5) Uiso 0.146(4) 1 d PDU A 2
F32' F 0.173(4) 1.0192(18) 0.383(3) 0.112(5) Uiso 0.146(4) 1 d PDU A 2
F33' F -0.048(3) 0.895(3) 0.294(3) 0.151(6) Uiso 0.146(4) 1 d PDU A 2
N40 N 0.5492(6) 0.8091(4) 0.9573(3) 0.0846(10) Uani 1 1 d . . .
C41 C 0.6412(6) 0.9011(5) 0.9592(4) 0.0825(12) Uani 1 1 d . . .
C42 C 0.7534(9) 1.0176(8) 0.9567(7) 0.137(3) Uani 1 1 d . . .
H42A H 0.7643 0.9936 0.8832 0.205 Uiso 1 1 calc R . .
H42B H 0.8588 1.0345 1.0173 0.205 Uiso 1 1 calc R . .
H42C H 0.7131 1.1037 0.9678 0.205 Uiso 1 1 calc R . .


_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 O20 1.9664(17) . ?
Fe1 O20 1.9700(17) 2_666 ?
Fe1 O8 1.9728(19) . ?
Fe1 N1 2.085(2) . ?
Fe1 N14 2.111(2) . ?
Fe1 N11 2.247(2) . ?
N1 C6 1.328(4) . ?
N1 C2 1.337(4) . ?
C2 C3 1.383(4) . ?
C2 C7 1.506(5) . ?
C3 C4 1.382(6) . ?
C4 C5 1.389(5) . ?
C5 C6 1.388(4) . ?
C6 C10 1.504(4) . ?
C7 O9 1.219(4) . ?
C7 O8 1.296(4) . ?
C10 N11 1.490(3) . ?
N11 C19 1.477(4) . ?
N11 C12 1.491(3) . ?
C12 C13 1.501(4) . ?
C13 N14 1.340(4) . ?
C13 C18 1.382(4) . ?
N14 C15 1.340(4) . ?
C15 C16 1.378(5) . ?
C16 C17 1.380(6) . ?
C17 C18 1.377(5) . ?
O20 Fe1 1.9700(17) 2_666 ?
S30 O32 1.406(4) . ?
S30 O33 1.430(3) . ?
S30 O31 1.441(3) . ?
S30 C30 1.796(4) . ?
C30 F32 1.308(6) . ?
C30 F31 1.327(5) . ?
C30 F33 1.338(6) . ?
S30' O33' 1.397(13) . ?
S30' O32' 1.429(14) . ?
S30' O31' 1.449(15) . ?
S30' C30' 1.780(15) . ?
C30' F32' 1.319(15) . ?
C30' F31' 1.335(15) . ?
C30' F33' 1.337(15) . ?
N40 C41 1.138(6) . ?
C41 C42 1.444(9) . ?

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
O20 Fe1 O20 76.60(8) . 2_666 ?
O20 Fe1 O8 103.97(8) . . ?
O20 Fe1 O8 101.79(8) 2_666 . ?
O20 Fe1 N1 93.18(8) . . ?
O20 Fe1 N1 169.40(8) 2_666 . ?
O8 Fe1 N1 77.75(8) . . ?
O20 Fe1 N14 158.72(9) . . ?
O20 Fe1 N14 88.38(8) 2_666 . ?
O8 Fe1 N14 93.70(9) . . ?
N1 Fe1 N14 102.22(9) . . ?
O20 Fe1 N11 93.55(8) . . ?
O20 Fe1 N11 109.25(8) 2_666 . ?
O8 Fe1 N11 147.17(8) . . ?
N1 Fe1 N11 73.70(8) . . ?
N14 Fe1 N11 77.08(8) . . ?
C6 N1 C2 122.2(2) . . ?
C6 N1 Fe1 122.06(19) . . ?
C2 N1 Fe1 115.73(19) . . ?
N1 C2 C3 120.9(3) . . ?
N1 C2 C7 112.0(2) . . ?
C3 C2 C7 127.1(3) . . ?
C4 C3 C2 117.6(3) . . ?
C3 C4 C5 121.0(3) . . ?
C6 C5 C4 118.2(3) . . ?
N1 C6 C5 120.1(3) . . ?
N1 C6 C10 112.9(2) . . ?
C5 C6 C10 127.0(3) . . ?
O9 C7 O8 124.8(3) . . ?
O9 C7 C2 120.6(3) . . ?
O8 C7 C2 114.6(2) . . ?
C7 O8 Fe1 119.82(18) . . ?
N11 C10 C6 108.6(2) . . ?
C19 N11 C10 110.6(2) . . ?
C19 N11 C12 110.7(2) . . ?
C10 N11 C12 109.0(2) . . ?
C19 N11 Fe1 110.65(16) . . ?
C10 N11 Fe1 107.47(15) . . ?
C12 N11 Fe1 108.37(15) . . ?
N11 C12 C13 111.7(2) . . ?
N14 C13 C18 121.7(3) . . ?
N14 C13 C12 115.9(2) . . ?
C18 C13 C12 122.1(3) . . ?
C13 N14 C15 119.5(2) . . ?
C13 N14 Fe1 118.70(18) . . ?
C15 N14 Fe1 121.74(19) . . ?
N14 C15 C16 121.8(3) . . ?
C15 C16 C17 118.4(3) . . ?
C18 C17 C16 120.1(3) . . ?
C17 C18 C13 118.5(3) . . ?
Fe1 O20 Fe1 103.40(8) . 2_666 ?
O32 S30 O33 113.7(2) . . ?
O32 S30 O31 116.2(2) . . ?
O33 S30 O31 114.5(2) . . ?
O32 S30 C30 104.3(3) . . ?
O33 S30 C30 103.4(2) . . ?
O31 S30 C30 102.3(2) . . ?
F32 C30 F31 110.9(4) . . ?
F32 C30 F33 105.8(4) . . ?
F31 C30 F33 107.3(4) . . ?
F32 C30 S30 113.1(3) . . ?
F31 C30 S30 109.4(3) . . ?
F33 C30 S30 110.2(4) . . ?
O33' S30' O32' 112.5(17) . . ?
O33' S30' O31' 114.4(18) . . ?
O32' S30' O31' 115.9(19) . . ?
O33' S30' C30' 105.4(9) . . ?
O32' S30' C30' 103.4(10) . . ?
O31' S30' C30' 103.6(10) . . ?
F32' C30' F31' 107(2) . . ?
F32' C30' F33' 97(2) . . ?
F31' C30' F33' 121(2) . . ?
F32' C30' S30' 110.7(13) . . ?
F31' C30' S30' 110.7(12) . . ?
F33' C30' S30' 109.5(13) . . ?
N40 C41 C42 177.5(6) . . ?

_diffrn_measured_fraction_theta_max 0.976
_diffrn_reflns_theta_full        71.50
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         0.551
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.064

#===END



_database_code_depnum_ccdc_archive 'CCDC 995556'
