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

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#
#                 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
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H10 Fe I N O5'
_chemical_formula_weight         430.96

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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   50.70(2)
_cell_length_b                   7.723(4)
_cell_length_c                   14.397(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.112(7)
_cell_angle_gamma                90.00
_cell_volume                     5633(5)
_cell_formula_units_Z            16
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    8046
_cell_measurement_theta_min      1.7
_cell_measurement_theta_max      28.0

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.033
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3328
_exptl_absorpt_coefficient_mu    3.280
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5600
_exptl_absorpt_correction_T_max  0.6943
_exptl_absorpt_process_details   CrystalClear

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  multilayer
_diffrn_measurement_device_type  'Rigaku Saturn724 CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 14.22
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            20808
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_limit_h_min       -66
_diffrn_reflns_limit_h_max       66
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.41
_diffrn_reflns_theta_max         27.90
_reflns_number_total             6684
_reflns_number_gt                5537
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CrystalStructure 3.8'

_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)+(0.0199P)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         6684
_refine_ls_number_parameters     363
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0249
_refine_ls_R_factor_gt           0.0204
_refine_ls_wR_factor_ref         0.0472
_refine_ls_wR_factor_gt          0.0462
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_restrained_S_all      0.992
_refine_ls_shift/su_max          0.002
_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 0.072876(6) 0.79213(4) 0.44065(2) 0.01274(7) Uani 1 1 d . . .
Fe2 Fe 0.182407(6) 0.95119(4) 0.81720(2) 0.01595(7) Uani 1 1 d . . .
I1 I 0.030690(3) 0.929632(17) 0.354016(10) 0.01730(4) Uani 1 1 d . . .
I2 I 0.217294(3) 0.827602(18) 0.939001(10) 0.02027(4) Uani 1 1 d . . .
O1 O 0.10580(3) 1.0251(2) 0.33441(12) 0.0273(4) Uani 1 1 d . . .
O2 O 0.11859(3) 0.6852(2) 0.55549(12) 0.0275(4) Uani 1 1 d . . .
O3 O 0.07932(3) 1.10248(19) 0.54341(11) 0.0227(4) Uani 1 1 d . . .
O4 O 0.06713(3) 0.55018(17) 0.35474(10) 0.0171(3) Uani 1 1 d . . .
O5 O 0.07919(3) 0.34553(19) 0.25393(12) 0.0295(4) Uani 1 1 d . . .
O6 O 0.16624(4) 1.1792(2) 0.96641(14) 0.0439(5) Uani 1 1 d . . .
O7 O 0.14598(4) 1.1222(3) 0.68824(12) 0.0352(4) Uani 1 1 d . . .
O8 O 0.20967(3) 1.2697(2) 0.79858(12) 0.0314(4) Uani 1 1 d . . .
O9 O 0.16003(3) 0.69218(18) 0.82937(10) 0.0195(3) Uani 1 1 d . . .
O10 O 0.12872(3) 0.5040(3) 0.86863(12) 0.0377(5) Uani 1 1 d . . .
N1 N 0.04985(3) 0.6482(2) 0.51417(12) 0.0147(4) Uani 1 1 d . . .
N2 N 0.19675(3) 0.8024(2) 0.72069(12) 0.0161(4) Uani 1 1 d . . .
C1 C 0.09262(4) 0.9328(3) 0.37398(16) 0.0177(5) Uani 1 1 d . . .
C2 C 0.10106(4) 0.7210(3) 0.50712(16) 0.0178(5) Uani 1 1 d . . .
C3 C 0.06862(4) 0.9643(3) 0.53460(15) 0.0160(4) Uani 1 1 d . . .
C4 C 0.04818(5) 0.9059(3) 0.60503(16) 0.0218(5) Uani 1 1 d . . .
H4A H 0.0560 0.9168 0.6688 0.026 Uiso 1 1 calc R . .
H4B H 0.0326 0.9831 0.6000 0.026 Uiso 1 1 calc R . .
C5 C 0.03952(4) 0.7238(3) 0.58917(16) 0.0182(5) Uani 1 1 d . . .
C6 C 0.02279(5) 0.6315(3) 0.64497(17) 0.0252(5) Uani 1 1 d . . .
H6 H 0.0155 0.6847 0.6977 0.030 Uiso 1 1 calc R . .
C7 C 0.01684(5) 0.4611(3) 0.62301(17) 0.0271(6) Uani 1 1 d . . .
H7 H 0.0054 0.3965 0.6607 0.032 Uiso 1 1 calc R . .
C8 C 0.02759(4) 0.3852(3) 0.54605(17) 0.0231(5) Uani 1 1 d . . .
H8 H 0.0235 0.2687 0.5298 0.028 Uiso 1 1 calc R . .
C9 C 0.04445(4) 0.4821(3) 0.49310(15) 0.0172(5) Uani 1 1 d . . .
C10 C 0.05847(5) 0.4075(3) 0.41272(16) 0.0224(5) Uani 1 1 d . . .
H10A H 0.0739 0.3388 0.4354 0.027 Uiso 1 1 calc R . .
H10B H 0.0465 0.3303 0.3762 0.027 Uiso 1 1 calc R . .
C11 C 0.07782(4) 0.4959(3) 0.27250(16) 0.0196(5) Uani 1 1 d . . .
C12 C 0.08619(5) 0.6429(3) 0.21374(16) 0.0233(5) Uani 1 1 d . . .
H12A H 0.1033 0.6864 0.2373 0.035 Uiso 1 1 calc R . .
H12B H 0.0730 0.7357 0.2157 0.035 Uiso 1 1 calc R . .
H12C H 0.0877 0.6033 0.1495 0.035 Uiso 1 1 calc R . .
C13 C 0.17221(5) 1.0878(3) 0.90888(18) 0.0262(5) Uani 1 1 d . . .
C14 C 0.15911(5) 1.0510(3) 0.73683(18) 0.0247(6) Uani 1 1 d . . .
C15 C 0.20796(4) 1.1185(3) 0.77830(16) 0.0211(5) Uani 1 1 d . . .
C16 C 0.22766(4) 1.0346(3) 0.71414(16) 0.0220(5) Uani 1 1 d . . .
H16A H 0.2306 1.1127 0.6610 0.026 Uiso 1 1 calc R . .
H16B H 0.2448 1.0190 0.7485 0.026 Uiso 1 1 calc R . .
C17 C 0.21818(4) 0.8630(3) 0.67835(16) 0.0179(5) Uani 1 1 d . . .
C18 C 0.22967(5) 0.7686(3) 0.60891(16) 0.0232(5) Uani 1 1 d . . .
H18 H 0.2447 0.8122 0.5789 0.028 Uiso 1 1 calc R . .
C19 C 0.21905(5) 0.6107(3) 0.58387(17) 0.0269(6) Uani 1 1 d . . .
H19 H 0.2267 0.5443 0.5362 0.032 Uiso 1 1 calc R . .
C20 C 0.19720(5) 0.5487(3) 0.62841(16) 0.0245(5) Uani 1 1 d . . .
H20 H 0.1898 0.4391 0.6123 0.029 Uiso 1 1 calc R . .
C21 C 0.18640(4) 0.6478(3) 0.69609(15) 0.0182(5) Uani 1 1 d . . .
C22 C 0.16219(5) 0.5919(3) 0.74488(16) 0.0255(5) Uani 1 1 d . . .
H22A H 0.1463 0.6102 0.7038 0.031 Uiso 1 1 calc R . .
H22B H 0.1634 0.4671 0.7602 0.031 Uiso 1 1 calc R . .
C23 C 0.14208(4) 0.6271(3) 0.88943(17) 0.0245(5) Uani 1 1 d . . .
C24 C 0.14189(5) 0.7227(3) 0.97940(16) 0.0288(6) Uani 1 1 d . . .
H24A H 0.1285 0.8139 0.9756 0.043 Uiso 1 1 calc R . .
H24B H 0.1593 0.7748 0.9923 0.043 Uiso 1 1 calc R . .
H24C H 0.1378 0.6421 1.0295 0.043 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 C2 1.777(2) . ?
Fe1 C1 1.782(2) . ?
Fe1 C3 1.915(2) . ?
Fe1 N1 1.9517(17) . ?
Fe1 O4 2.2537(16) . ?
Fe1 I1 2.6571(9) . ?
Fe2 C13 1.781(3) . ?
Fe2 C14 1.796(3) . ?
Fe2 C15 1.927(2) . ?
Fe2 N2 1.9631(18) . ?
Fe2 O9 2.3094(17) . ?
Fe2 I2 2.6241(9) . ?
O1 C1 1.143(2) . ?
O2 C2 1.142(3) . ?
O3 C3 1.202(2) . ?
O4 C11 1.385(2) . ?
O4 C10 1.460(2) . ?
O5 C11 1.194(3) . ?
O6 C13 1.137(3) . ?
O7 C14 1.096(3) . ?
O8 C15 1.206(3) . ?
O9 C23 1.373(2) . ?
O9 C22 1.450(3) . ?
O10 C23 1.199(3) . ?
N1 C9 1.344(3) . ?
N1 C5 1.350(3) . ?
N2 C21 1.346(3) . ?
N2 C17 1.349(3) . ?
C3 C4 1.544(3) . ?
C4 C5 1.488(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.387(3) . ?
C6 C7 1.384(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.383(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.386(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.496(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.487(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C15 C16 1.529(3) . ?
C16 C17 1.495(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.383(3) . ?
C18 C19 1.376(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.385(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.369(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.500(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.491(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?

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
C2 Fe1 C1 91.26(10) . . ?
C2 Fe1 C3 86.77(10) . . ?
C1 Fe1 C3 92.15(10) . . ?
C2 Fe1 N1 90.98(9) . . ?
C1 Fe1 N1 176.89(8) . . ?
C3 Fe1 N1 85.81(9) . . ?
C2 Fe1 O4 97.14(8) . . ?
C1 Fe1 O4 105.87(8) . . ?
C3 Fe1 O4 161.41(7) . . ?
N1 Fe1 O4 75.99(7) . . ?
C2 Fe1 I1 173.47(7) . . ?
C1 Fe1 I1 87.82(8) . . ?
C3 Fe1 I1 86.81(7) . . ?
N1 Fe1 I1 89.71(6) . . ?
O4 Fe1 I1 89.33(5) . . ?
C13 Fe2 C14 91.21(11) . . ?
C13 Fe2 C15 91.99(11) . . ?
C14 Fe2 C15 87.59(10) . . ?
C13 Fe2 N2 175.09(10) . . ?
C14 Fe2 N2 92.70(10) . . ?
C15 Fe2 N2 85.21(9) . . ?
C13 Fe2 O9 107.46(9) . . ?
C14 Fe2 O9 96.17(9) . . ?
C15 Fe2 O9 160.06(8) . . ?
N2 Fe2 O9 75.08(7) . . ?
C13 Fe2 I2 85.83(9) . . ?
C14 Fe2 I2 175.91(8) . . ?
C15 Fe2 I2 89.68(8) . . ?
N2 Fe2 I2 90.12(6) . . ?
O9 Fe2 I2 87.43(5) . . ?
C11 O4 C10 113.32(16) . . ?
C11 O4 Fe1 132.33(12) . . ?
C10 O4 Fe1 110.32(13) . . ?
C23 O9 C22 113.90(18) . . ?
C23 O9 Fe2 134.71(14) . . ?
C22 O9 Fe2 110.27(12) . . ?
C9 N1 C5 120.77(18) . . ?
C9 N1 Fe1 122.81(15) . . ?
C5 N1 Fe1 116.41(14) . . ?
C21 N2 C17 120.08(19) . . ?
C21 N2 Fe2 123.67(15) . . ?
C17 N2 Fe2 116.25(15) . . ?
O1 C1 Fe1 177.3(2) . . ?
O2 C2 Fe1 174.2(2) . . ?
O3 C3 C4 120.11(19) . . ?
O3 C3 Fe1 128.98(17) . . ?
C4 C3 Fe1 110.91(15) . . ?
C5 C4 C3 112.13(17) . . ?
C5 C4 H4A 109.2 . . ?
C3 C4 H4A 109.2 . . ?
C5 C4 H4B 109.2 . . ?
C3 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
N1 C5 C6 120.3(2) . . ?
N1 C5 C4 114.24(18) . . ?
C6 C5 C4 125.5(2) . . ?
C7 C6 C5 119.3(2) . . ?
C7 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
C8 C7 C6 119.8(2) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C7 C8 C9 118.7(2) . . ?
C7 C8 H8 120.6 . . ?
C9 C8 H8 120.6 . . ?
N1 C9 C8 121.1(2) . . ?
N1 C9 C10 116.34(18) . . ?
C8 C9 C10 122.5(2) . . ?
O4 C10 C9 108.26(17) . . ?
O4 C10 H10A 110.0 . . ?
C9 C10 H10A 110.0 . . ?
O4 C10 H10B 110.0 . . ?
C9 C10 H10B 110.0 . . ?
H10A C10 H10B 108.4 . . ?
O5 C11 O4 120.9(2) . . ?
O5 C11 C12 126.5(2) . . ?
O4 C11 C12 112.59(18) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O6 C13 Fe2 177.7(2) . . ?
O7 C14 Fe2 175.0(2) . . ?
O8 C15 C16 120.9(2) . . ?
O8 C15 Fe2 128.47(18) . . ?
C16 C15 Fe2 110.61(15) . . ?
C17 C16 C15 112.05(18) . . ?
C17 C16 H16A 109.2 . . ?
C15 C16 H16A 109.2 . . ?
C17 C16 H16B 109.2 . . ?
C15 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
N2 C17 C18 120.8(2) . . ?
N2 C17 C16 113.93(19) . . ?
C18 C17 C16 125.3(2) . . ?
C19 C18 C17 119.0(2) . . ?
C19 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
C18 C19 C20 119.8(2) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C21 C20 C19 118.9(2) . . ?
C21 C20 H20 120.5 . . ?
C19 C20 H20 120.5 . . ?
N2 C21 C20 121.4(2) . . ?
N2 C21 C22 116.74(19) . . ?
C20 C21 C22 121.9(2) . . ?
O9 C22 C21 109.13(18) . . ?
O9 C22 H22A 109.9 . . ?
C21 C22 H22A 109.9 . . ?
O9 C22 H22B 109.9 . . ?
C21 C22 H22B 109.9 . . ?
H22A C22 H22B 108.3 . . ?
O10 C23 O9 121.0(2) . . ?
O10 C23 C24 126.0(2) . . ?
O9 C23 C24 113.0(2) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 Fe1 O4 C11 -86.18(19) . . . . ?
C1 Fe1 O4 C11 7.2(2) . . . . ?
C3 Fe1 O4 C11 172.6(2) . . . . ?
N1 Fe1 O4 C11 -175.40(19) . . . . ?
I1 Fe1 O4 C11 94.72(18) . . . . ?
C2 Fe1 O4 C10 69.12(14) . . . . ?
C1 Fe1 O4 C10 162.48(14) . . . . ?
C3 Fe1 O4 C10 -32.1(3) . . . . ?
N1 Fe1 O4 C10 -20.10(13) . . . . ?
I1 Fe1 O4 C10 -109.98(13) . . . . ?
C13 Fe2 O9 C23 -1.0(2) . . . . ?
C14 Fe2 O9 C23 -94.2(2) . . . . ?
C15 Fe2 O9 C23 165.8(3) . . . . ?
N2 Fe2 O9 C23 174.6(2) . . . . ?
I2 Fe2 O9 C23 83.83(19) . . . . ?
C13 Fe2 O9 C22 165.74(16) . . . . ?
C14 Fe2 O9 C22 72.51(16) . . . . ?
C15 Fe2 O9 C22 -27.5(3) . . . . ?
N2 Fe2 O9 C22 -18.64(14) . . . . ?
I2 Fe2 O9 C22 -109.45(14) . . . . ?
C2 Fe1 N1 C9 -87.97(18) . . . . ?
C1 Fe1 N1 C9 136.2(17) . . . . ?
C3 Fe1 N1 C9 -174.66(18) . . . . ?
O4 Fe1 N1 C9 9.14(16) . . . . ?
I1 Fe1 N1 C9 98.52(17) . . . . ?
C2 Fe1 N1 C5 91.48(17) . . . . ?
C1 Fe1 N1 C5 -44.3(18) . . . . ?
C3 Fe1 N1 C5 4.80(16) . . . . ?
O4 Fe1 N1 C5 -171.40(17) . . . . ?
I1 Fe1 N1 C5 -82.02(16) . . . . ?
C13 Fe2 N2 C21 131.1(11) . . . . ?
C14 Fe2 N2 C21 -86.16(19) . . . . ?
C15 Fe2 N2 C21 -173.52(19) . . . . ?
O9 Fe2 N2 C21 9.51(17) . . . . ?
I2 Fe2 N2 C21 96.82(18) . . . . ?
C13 Fe2 N2 C17 -48.8(11) . . . . ?
C14 Fe2 N2 C17 93.88(17) . . . . ?
C15 Fe2 N2 C17 6.52(17) . . . . ?
O9 Fe2 N2 C17 -170.45(17) . . . . ?
I2 Fe2 N2 C17 -83.14(16) . . . . ?
C2 Fe1 C1 O1 -45(4) . . . . ?
C3 Fe1 C1 O1 42(4) . . . . ?
N1 Fe1 C1 O1 91(5) . . . . ?
O4 Fe1 C1 O1 -143(4) . . . . ?
I1 Fe1 C1 O1 129(4) . . . . ?
C1 Fe1 C2 O2 98.0(19) . . . . ?
C3 Fe1 C2 O2 5.9(19) . . . . ?
N1 Fe1 C2 O2 -79.9(19) . . . . ?
O4 Fe1 C2 O2 -155.9(19) . . . . ?
I1 Fe1 C2 O2 16(2) . . . . ?
C2 Fe1 C3 O3 82.8(2) . . . . ?
C1 Fe1 C3 O3 -8.4(2) . . . . ?
N1 Fe1 C3 O3 174.0(2) . . . . ?
O4 Fe1 C3 O3 -174.37(17) . . . . ?
I1 Fe1 C3 O3 -96.1(2) . . . . ?
C2 Fe1 C3 C4 -97.51(16) . . . . ?
C1 Fe1 C3 C4 171.36(16) . . . . ?
N1 Fe1 C3 C4 -6.29(15) . . . . ?
O4 Fe1 C3 C4 5.4(3) . . . . ?
I1 Fe1 C3 C4 83.66(15) . . . . ?
O3 C3 C4 C5 -173.2(2) . . . . ?
Fe1 C3 C4 C5 7.0(2) . . . . ?
C9 N1 C5 C6 -1.0(3) . . . . ?
Fe1 N1 C5 C6 179.52(17) . . . . ?
C9 N1 C5 C4 177.8(2) . . . . ?
Fe1 N1 C5 C4 -1.7(3) . . . . ?
C3 C4 C5 N1 -3.5(3) . . . . ?
C3 C4 C5 C6 175.2(2) . . . . ?
N1 C5 C6 C7 0.1(4) . . . . ?
C4 C5 C6 C7 -178.6(2) . . . . ?
C5 C6 C7 C8 0.0(4) . . . . ?
C6 C7 C8 C9 0.7(4) . . . . ?
C5 N1 C9 C8 1.8(3) . . . . ?
Fe1 N1 C9 C8 -178.76(16) . . . . ?
C5 N1 C9 C10 -175.7(2) . . . . ?
Fe1 N1 C9 C10 3.8(3) . . . . ?
C7 C8 C9 N1 -1.7(3) . . . . ?
C7 C8 C9 C10 175.6(2) . . . . ?
C11 O4 C10 C9 -173.22(18) . . . . ?
Fe1 O4 C10 C9 26.4(2) . . . . ?
N1 C9 C10 O4 -21.2(3) . . . . ?
C8 C9 C10 O4 161.4(2) . . . . ?
C10 O4 C11 O5 0.4(3) . . . . ?
Fe1 O4 C11 O5 155.18(17) . . . . ?
C10 O4 C11 C12 179.21(19) . . . . ?
Fe1 O4 C11 C12 -26.1(3) . . . . ?
C14 Fe2 C13 O6 -84(7) . . . . ?
C15 Fe2 C13 O6 4(7) . . . . ?
N2 Fe2 C13 O6 59(7) . . . . ?
O9 Fe2 C13 O6 179(100) . . . . ?
I2 Fe2 C13 O6 93(7) . . . . ?
C13 Fe2 C14 O7 69(3) . . . . ?
C15 Fe2 C14 O7 -23(3) . . . . ?
N2 Fe2 C14 O7 -108(3) . . . . ?
O9 Fe2 C14 O7 177(83) . . . . ?
I2 Fe2 C14 O7 25(3) . . . . ?
C13 Fe2 C15 O8 -15.5(2) . . . . ?
C14 Fe2 C15 O8 75.7(2) . . . . ?
N2 Fe2 C15 O8 168.6(2) . . . . ?
O9 Fe2 C15 O8 177.19(17) . . . . ?
I2 Fe2 C15 O8 -101.3(2) . . . . ?
C13 Fe2 C15 C16 164.25(17) . . . . ?
C14 Fe2 C15 C16 -104.62(18) . . . . ?
N2 Fe2 C15 C16 -11.71(16) . . . . ?
O9 Fe2 C15 C16 -3.1(3) . . . . ?
I2 Fe2 C15 C16 78.44(16) . . . . ?
O8 C15 C16 C17 -165.1(2) . . . . ?
Fe2 C15 C16 C17 15.2(2) . . . . ?
C21 N2 C17 C18 0.5(3) . . . . ?
Fe2 N2 C17 C18 -179.51(17) . . . . ?
C21 N2 C17 C16 -179.0(2) . . . . ?
Fe2 N2 C17 C16 1.0(3) . . . . ?
C15 C16 C17 N2 -10.5(3) . . . . ?
C15 C16 C17 C18 170.0(2) . . . . ?
N2 C17 C18 C19 -0.5(4) . . . . ?
C16 C17 C18 C19 179.0(2) . . . . ?
C17 C18 C19 C20 -0.2(4) . . . . ?
C18 C19 C20 C21 0.8(4) . . . . ?
C17 N2 C21 C20 0.1(3) . . . . ?
Fe2 N2 C21 C20 -179.83(17) . . . . ?
C17 N2 C21 C22 -178.6(2) . . . . ?
Fe2 N2 C21 C22 1.5(3) . . . . ?
C19 C20 C21 N2 -0.8(4) . . . . ?
C19 C20 C21 C22 177.8(2) . . . . ?
C23 O9 C22 C21 -166.54(19) . . . . ?
Fe2 O9 C22 C21 23.7(2) . . . . ?
N2 C21 C22 O9 -18.3(3) . . . . ?
C20 C21 C22 O9 163.0(2) . . . . ?
C22 O9 C23 O10 -4.1(3) . . . . ?
Fe2 O9 C23 O10 162.30(18) . . . . ?
C22 O9 C23 C24 174.8(2) . . . . ?
Fe2 O9 C23 C24 -18.8(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        27.90
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.678
_refine_diff_density_min         -0.958
_refine_diff_density_rms         0.092
_database_code_depnum_ccdc_archive 'CCDC 983089'
#######################################################################
#
#                 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_2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H14 Fe N2 O5 S'
_chemical_formula_weight         414.21

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'
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           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.404(4)
_cell_length_b                   20.146(9)
_cell_length_c                   10.462(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.231(9)
_cell_angle_gamma                90.00
_cell_volume                     1708.9(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    6570
_cell_measurement_theta_min      2.0
_cell_measurement_theta_max      28.0

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             848
_exptl_absorpt_coefficient_mu    1.036
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8195
_exptl_absorpt_correction_T_max  0.9034
_exptl_absorpt_process_details   CrystalClear

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  multilayer
_diffrn_measurement_device_type  'Rigaku Saturn724 CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 14.22
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            17703
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.02
_diffrn_reflns_theta_max         27.90
_reflns_number_total             4047
_reflns_number_gt                3453
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CrystalStructure 3.8'

_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)+(0.0431P)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         4047
_refine_ls_number_parameters     236
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0270
_refine_ls_wR_factor_ref         0.0756
_refine_ls_wR_factor_gt          0.0738
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_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 0.58571(3) 0.127252(10) 0.29927(2) 0.01486(8) Uani 1 1 d . . .
S1 S 0.69359(5) 0.231129(19) 0.25635(4) 0.02013(10) Uani 1 1 d . . .
O1 O 0.44932(13) -0.00081(5) 0.34303(11) 0.0231(3) Uani 1 1 d . . .
O2 O 0.26007(15) 0.18756(6) 0.23973(12) 0.0307(3) Uani 1 1 d . . .
O3 O 0.51282(14) 0.15975(6) 0.54455(11) 0.0267(3) Uani 1 1 d . . .
O4 O 0.90054(13) -0.04162(5) 0.16824(10) 0.0193(2) Uani 1 1 d . . .
O5 O 0.81582(14) -0.03531(6) -0.05446(11) 0.0248(3) Uani 1 1 d . . .
N1 N 0.58350(15) 0.13512(6) 0.10036(12) 0.0152(3) Uani 1 1 d . . .
N2 N 0.82395(15) 0.09363(6) 0.36540(12) 0.0150(3) Uani 1 1 d . . .
C1 C 0.50303(18) 0.04904(8) 0.32237(15) 0.0170(3) Uani 1 1 d . . .
C2 C 0.3877(2) 0.16365(8) 0.26196(15) 0.0202(3) Uani 1 1 d . . .
C3 C 0.52169(19) 0.10316(7) -0.01520(15) 0.0176(3) Uani 1 1 d . . .
H3 H 0.4749 0.0603 -0.0137 0.021 Uiso 1 1 calc R . .
C4 C 0.5240(2) 0.13053(7) -0.13534(16) 0.0197(3) Uani 1 1 d . . .
H4 H 0.4783 0.1074 -0.2157 0.024 Uiso 1 1 calc R . .
C5 C 0.5947(2) 0.19271(8) -0.13640(16) 0.0213(3) Uani 1 1 d . . .
H5 H 0.5989 0.2123 -0.2181 0.026 Uiso 1 1 calc R . .
C6 C 0.6589(2) 0.22616(8) -0.01917(16) 0.0198(3) Uani 1 1 d . . .
H6 H 0.7105 0.2682 -0.0185 0.024 Uiso 1 1 calc R . .
C7 C 0.64593(18) 0.19669(7) 0.09855(15) 0.0166(3) Uani 1 1 d . . .
C8 C 0.6144(2) 0.14954(8) 0.48308(15) 0.0193(3) Uani 1 1 d . . .
C9 C 0.7984(2) 0.15946(9) 0.55102(17) 0.0243(4) Uani 1 1 d . . .
H9A H 0.8263 0.2071 0.5489 0.029 Uiso 1 1 calc R . .
H9B H 0.8212 0.1457 0.6449 0.029 Uiso 1 1 calc R . .
C10 C 0.9033(2) 0.12019(7) 0.48443(16) 0.0180(3) Uani 1 1 d . . .
C11 C 1.06981(19) 0.11056(7) 0.54102(15) 0.0190(3) Uani 1 1 d . . .
H11 H 1.1219 0.1299 0.6243 0.023 Uiso 1 1 calc R . .
C12 C 1.15943(19) 0.07250(8) 0.47522(16) 0.0213(3) Uani 1 1 d . . .
H12 H 1.2747 0.0665 0.5109 0.026 Uiso 1 1 calc R . .
C13 C 1.07838(19) 0.04321(7) 0.35640(16) 0.0198(3) Uani 1 1 d . . .
H13 H 1.1373 0.0160 0.3104 0.024 Uiso 1 1 calc R . .
C14 C 0.91058(18) 0.05374(7) 0.30476(15) 0.0160(3) Uani 1 1 d . . .
C15 C 0.81900(18) 0.02044(7) 0.17769(15) 0.0181(3) Uani 1 1 d . . .
H15A H 0.7029 0.0124 0.1781 0.022 Uiso 1 1 calc R . .
H15B H 0.8199 0.0491 0.1010 0.022 Uiso 1 1 calc R . .
C16 C 0.89065(19) -0.06354(8) 0.04414(15) 0.0188(3) Uani 1 1 d . . .
C17 C 0.9860(2) -0.12662(8) 0.05065(17) 0.0259(4) Uani 1 1 d . . .
H17A H 0.9747 -0.1434 -0.0393 0.039 Uiso 1 1 calc R . .
H17B H 0.9433 -0.1597 0.1019 0.039 Uiso 1 1 calc R . .
H17C H 1.1027 -0.1182 0.0936 0.039 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 C1 1.7641(17) . ?
Fe1 C2 1.7654(18) . ?
Fe1 C8 1.9272(18) . ?
Fe1 N2 2.0538(15) . ?
Fe1 N1 2.0822(16) . ?
Fe1 S1 2.3699(10) . ?
S1 C7 1.7377(17) . ?
O1 C1 1.1448(19) . ?
O2 C2 1.143(2) . ?
O3 C8 1.2137(19) . ?
O4 C16 1.3530(19) . ?
O4 C15 1.4416(17) . ?
O5 C16 1.2009(19) . ?
N1 C3 1.348(2) . ?
N1 C7 1.3489(19) . ?
N2 C14 1.3494(19) . ?
N2 C10 1.358(2) . ?
C3 C4 1.377(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.388(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.379(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.397(2) . ?
C6 H6 0.9500 . ?
C8 C9 1.535(2) . ?
C9 C10 1.487(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.383(2) . ?
C11 C12 1.379(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.383(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.387(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.507(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.494(2) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?

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
C1 Fe1 C2 91.09(8) . . ?
C1 Fe1 C8 91.26(7) . . ?
C2 Fe1 C8 89.28(7) . . ?
C1 Fe1 N2 92.49(6) . . ?
C2 Fe1 N2 171.93(6) . . ?
C8 Fe1 N2 83.42(6) . . ?
C1 Fe1 N1 107.73(6) . . ?
C2 Fe1 N1 89.25(6) . . ?
C8 Fe1 N1 160.98(6) . . ?
N2 Fe1 N1 96.53(5) . . ?
C1 Fe1 S1 177.04(5) . . ?
C2 Fe1 S1 88.65(6) . . ?
C8 Fe1 S1 91.69(5) . . ?
N2 Fe1 S1 88.14(4) . . ?
N1 Fe1 S1 69.32(4) . . ?
C7 S1 Fe1 79.82(6) . . ?
C16 O4 C15 116.00(12) . . ?
C3 N1 C7 119.12(13) . . ?
C3 N1 Fe1 139.49(11) . . ?
C7 N1 Fe1 100.52(9) . . ?
C14 N2 C10 118.04(13) . . ?
C14 N2 Fe1 129.54(10) . . ?
C10 N2 Fe1 112.27(10) . . ?
O1 C1 Fe1 176.89(13) . . ?
O2 C2 Fe1 178.97(15) . . ?
N1 C3 C4 122.19(14) . . ?
N1 C3 H3 118.9 . . ?
C4 C3 H3 118.9 . . ?
C3 C4 C5 118.52(14) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
C6 C5 C4 120.14(15) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C7 118.28(15) . . ?
C5 C6 H6 120.9 . . ?
C7 C6 H6 120.9 . . ?
N1 C7 C6 121.58(14) . . ?
N1 C7 S1 110.32(11) . . ?
C6 C7 S1 128.03(12) . . ?
O3 C8 C9 119.70(14) . . ?
O3 C8 Fe1 130.33(13) . . ?
C9 C8 Fe1 109.82(11) . . ?
C10 C9 C8 111.27(14) . . ?
C10 C9 H9A 109.4 . . ?
C8 C9 H9A 109.4 . . ?
C10 C9 H9B 109.4 . . ?
C8 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
N2 C10 C11 122.34(14) . . ?
N2 C10 C9 115.50(14) . . ?
C11 C10 C9 122.15(14) . . ?
C12 C11 C10 119.24(15) . . ?
C12 C11 H11 120.4 . . ?
C10 C11 H11 120.4 . . ?
C11 C12 C13 118.77(15) . . ?
C11 C12 H12 120.6 . . ?
C13 C12 H12 120.6 . . ?
C12 C13 C14 119.67(14) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
N2 C14 C13 121.78(14) . . ?
N2 C14 C15 117.78(13) . . ?
C13 C14 C15 120.44(13) . . ?
O4 C15 C14 107.74(12) . . ?
O4 C15 H15A 110.2 . . ?
C14 C15 H15A 110.2 . . ?
O4 C15 H15B 110.2 . . ?
C14 C15 H15B 110.2 . . ?
H15A C15 H15B 108.5 . . ?
O5 C16 O4 123.78(14) . . ?
O5 C16 C17 126.54(15) . . ?
O4 C16 C17 109.68(13) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 Fe1 S1 C7 -3.9(9) . . . . ?
C2 Fe1 S1 C7 -89.01(7) . . . . ?
C8 Fe1 S1 C7 -178.25(7) . . . . ?
N2 Fe1 S1 C7 98.39(6) . . . . ?
N1 Fe1 S1 C7 0.70(6) . . . . ?
C1 Fe1 N1 C3 10.54(17) . . . . ?
C2 Fe1 N1 C3 -80.37(16) . . . . ?
C8 Fe1 N1 C3 -165.98(18) . . . . ?
N2 Fe1 N1 C3 105.27(16) . . . . ?
S1 Fe1 N1 C3 -169.21(16) . . . . ?
C1 Fe1 N1 C7 178.85(9) . . . . ?
C2 Fe1 N1 C7 87.94(10) . . . . ?
C8 Fe1 N1 C7 2.3(2) . . . . ?
N2 Fe1 N1 C7 -86.41(10) . . . . ?
S1 Fe1 N1 C7 -0.90(8) . . . . ?
C1 Fe1 N2 C14 73.83(13) . . . . ?
C2 Fe1 N2 C14 -169.9(4) . . . . ?
C8 Fe1 N2 C14 164.81(13) . . . . ?
N1 Fe1 N2 C14 -34.34(13) . . . . ?
S1 Fe1 N2 C14 -103.28(13) . . . . ?
C1 Fe1 N2 C10 -110.64(11) . . . . ?
C2 Fe1 N2 C10 5.6(5) . . . . ?
C8 Fe1 N2 C10 -19.66(11) . . . . ?
N1 Fe1 N2 C10 141.19(10) . . . . ?
S1 Fe1 N2 C10 72.25(10) . . . . ?
C2 Fe1 C1 O1 -81(2) . . . . ?
C8 Fe1 C1 O1 8(2) . . . . ?
N2 Fe1 C1 O1 92(2) . . . . ?
N1 Fe1 C1 O1 -171(2) . . . . ?
S1 Fe1 C1 O1 -166.3(17) . . . . ?
C1 Fe1 C2 O2 99(9) . . . . ?
C8 Fe1 C2 O2 7(9) . . . . ?
N2 Fe1 C2 O2 -18(9) . . . . ?
N1 Fe1 C2 O2 -154(9) . . . . ?
S1 Fe1 C2 O2 -84(9) . . . . ?
C7 N1 C3 C4 1.8(2) . . . . ?
Fe1 N1 C3 C4 168.61(12) . . . . ?
N1 C3 C4 C5 0.9(2) . . . . ?
C3 C4 C5 C6 -0.8(2) . . . . ?
C4 C5 C6 C7 -1.9(2) . . . . ?
C3 N1 C7 C6 -4.7(2) . . . . ?
Fe1 N1 C7 C6 -176.00(12) . . . . ?
C3 N1 C7 S1 172.56(11) . . . . ?
Fe1 N1 C7 S1 1.22(11) . . . . ?
C5 C6 C7 N1 4.7(2) . . . . ?
C5 C6 C7 S1 -171.97(12) . . . . ?
Fe1 S1 C7 N1 -1.07(9) . . . . ?
Fe1 S1 C7 C6 175.92(15) . . . . ?
C1 Fe1 C8 O3 -67.42(16) . . . . ?
C2 Fe1 C8 O3 23.66(16) . . . . ?
N2 Fe1 C8 O3 -159.78(16) . . . . ?
N1 Fe1 C8 O3 109.3(2) . . . . ?
S1 Fe1 C8 O3 112.29(16) . . . . ?
C1 Fe1 C8 C9 117.22(12) . . . . ?
C2 Fe1 C8 C9 -151.70(12) . . . . ?
N2 Fe1 C8 C9 24.86(11) . . . . ?
N1 Fe1 C8 C9 -66.1(2) . . . . ?
S1 Fe1 C8 C9 -63.07(11) . . . . ?
O3 C8 C9 C10 156.94(15) . . . . ?
Fe1 C8 C9 C10 -27.13(16) . . . . ?
C14 N2 C10 C11 3.5(2) . . . . ?
Fe1 N2 C10 C11 -172.60(11) . . . . ?
C14 N2 C10 C9 -175.52(13) . . . . ?
Fe1 N2 C10 C9 8.39(16) . . . . ?
C8 C9 C10 N2 11.7(2) . . . . ?
C8 C9 C10 C11 -167.32(14) . . . . ?
N2 C10 C11 C12 -0.2(2) . . . . ?
C9 C10 C11 C12 178.70(15) . . . . ?
C10 C11 C12 C13 -2.2(2) . . . . ?
C11 C12 C13 C14 1.4(2) . . . . ?
C10 N2 C14 C13 -4.4(2) . . . . ?
Fe1 N2 C14 C13 170.96(10) . . . . ?
C10 N2 C14 C15 175.62(13) . . . . ?
Fe1 N2 C14 C15 -9.06(19) . . . . ?
C12 C13 C14 N2 2.0(2) . . . . ?
C12 C13 C14 C15 -177.98(14) . . . . ?
C16 O4 C15 C14 -150.67(12) . . . . ?
N2 C14 C15 O4 -150.25(12) . . . . ?
C13 C14 C15 O4 29.73(18) . . . . ?
C15 O4 C16 O5 -2.0(2) . . . . ?
C15 O4 C16 C17 177.81(12) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        27.90
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.339
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.059
_database_code_depnum_ccdc_archive 'CCDC 983090'
#######################################################################
#
#                 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_3

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H12 Fe I N O5'
_chemical_formula_weight         493.03

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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.505(5)
_cell_length_b                   8.365(3)
_cell_length_c                   17.836(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.982(6)
_cell_angle_gamma                90.00
_cell_volume                     1753.4(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    6467
_cell_measurement_theta_min      1.7
_cell_measurement_theta_max      27.9

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.868
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             960
_exptl_absorpt_coefficient_mu    2.647
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.6195
_exptl_absorpt_correction_T_max  0.7418
_exptl_absorpt_process_details   CrystalClear

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  multilayer
_diffrn_measurement_device_type  'Rigaku Saturn724 CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 14.22
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            16626
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.74
_diffrn_reflns_theta_max         27.90
_reflns_number_total             4173
_reflns_number_gt                3344
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CrystalStructure 3.8'

_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)+(0.0080P)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         4173
_refine_ls_number_parameters     226
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0240
_refine_ls_R_factor_gt           0.0189
_refine_ls_wR_factor_ref         0.0380
_refine_ls_wR_factor_gt          0.0373
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_restrained_S_all      0.995
_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
I1 I 0.815623(11) 0.073173(14) 1.022779(8) 0.02615(4) Uani 1 1 d . . .
Fe1 Fe 0.68868(2) 0.21006(3) 0.885713(16) 0.01799(7) Uani 1 1 d . . .
O1 O 0.54508(11) 0.29913(14) 0.72575(8) 0.0266(3) Uani 1 1 d . . .
O2 O 0.51344(14) -0.02030(18) 0.88570(10) 0.0484(5) Uani 1 1 d . . .
O3 O 0.72376(11) -0.06155(14) 0.80154(8) 0.0285(3) Uani 1 1 d . . .
O4 O 0.71554(11) 0.60227(14) 0.98776(9) 0.0260(3) Uani 1 1 d . . .
O5 O 0.62638(10) 0.36528(14) 0.95834(8) 0.0221(3) Uani 1 1 d . . .
N1 N 0.81527(12) 0.36048(16) 0.88673(9) 0.0172(3) Uani 1 1 d . . .
C1 C 0.60194(16) 0.27094(19) 0.78970(12) 0.0198(4) Uani 1 1 d . . .
C2 C 0.58336(18) 0.0688(2) 0.88701(12) 0.0277(5) Uani 1 1 d . . .
C3 C 0.76013(16) 0.0627(2) 0.83558(12) 0.0221(4) Uani 1 1 d . . .
C4 C 0.88054(16) 0.11808(19) 0.84441(12) 0.0250(5) Uani 1 1 d . . .
H4A H 0.9364 0.0483 0.8834 0.030 Uiso 1 1 calc R . .
H4B H 0.8921 0.1067 0.7924 0.030 Uiso 1 1 calc R . .
C5 C 0.90191(16) 0.2875(2) 0.87153(11) 0.0203(4) Uani 1 1 d . . .
C6 C 1.00192(16) 0.3665(2) 0.87759(11) 0.0240(4) Uani 1 1 d . . .
H6 H 1.0625 0.3109 0.8684 0.029 Uiso 1 1 calc R . .
C7 C 1.01247(16) 0.5260(2) 0.89710(12) 0.0252(5) Uani 1 1 d . . .
H7 H 1.0811 0.5817 0.9029 0.030 Uiso 1 1 calc R . .
C8 C 0.92137(16) 0.6043(2) 0.90811(12) 0.0225(4) Uani 1 1 d . . .
H8 H 0.9261 0.7154 0.9197 0.027 Uiso 1 1 calc R . .
C9 C 0.82354(15) 0.52031(19) 0.90215(11) 0.0185(4) Uani 1 1 d . . .
C10 C 0.72129(16) 0.6074(2) 0.90772(12) 0.0238(5) Uani 1 1 d . . .
H10A H 0.7242 0.7203 0.8918 0.029 Uiso 1 1 calc R . .
H10B H 0.6514 0.5588 0.8699 0.029 Uiso 1 1 calc R . .
C11 C 0.66052(15) 0.4768(2) 1.00398(12) 0.0206(4) Uani 1 1 d . . .
C12 C 0.64764(15) 0.4873(2) 1.08267(12) 0.0220(4) Uani 1 1 d . . .
C13 C 0.67422(16) 0.6263(2) 1.12869(14) 0.0332(5) Uani 1 1 d . . .
H13 H 0.6990 0.7193 1.1087 0.040 Uiso 1 1 calc R . .
C14 C 0.66424(18) 0.6275(3) 1.20324(15) 0.0404(6) Uani 1 1 d . . .
H14 H 0.6816 0.7220 1.2346 0.049 Uiso 1 1 calc R . .
C15 C 0.62902(17) 0.4915(3) 1.23275(13) 0.0370(6) Uani 1 1 d . . .
H15 H 0.6249 0.4919 1.2850 0.044 Uiso 1 1 calc R . .
C16 C 0.59997(17) 0.3559(2) 1.18635(13) 0.0321(5) Uani 1 1 d . . .
H16 H 0.5737 0.2638 1.2061 0.038 Uiso 1 1 calc R . .
C17 C 0.60883(16) 0.3533(2) 1.11157(12) 0.0260(5) Uani 1 1 d . . .
H17 H 0.5884 0.2597 1.0797 0.031 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
I1 Fe1 2.6749(8) . ?
Fe1 C1 1.760(2) . ?
Fe1 C2 1.776(2) . ?
Fe1 C3 1.914(2) . ?
Fe1 N1 2.0173(15) . ?
Fe1 O5 2.1589(14) . ?
O1 C1 1.144(2) . ?
O2 C2 1.143(2) . ?
O3 C3 1.211(2) . ?
O4 C11 1.340(2) . ?
O4 C10 1.454(2) . ?
O5 C11 1.216(2) . ?
N1 C5 1.350(2) . ?
N1 C9 1.362(2) . ?
C3 C4 1.531(3) . ?
C4 C5 1.492(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.386(2) . ?
C6 C7 1.374(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.385(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.383(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.504(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.469(3) . ?
C12 C17 1.389(3) . ?
C12 C13 1.397(3) . ?
C13 C14 1.377(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.387(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.378(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.376(3) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?

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
C1 Fe1 C2 89.55(9) . . ?
C1 Fe1 C3 87.87(8) . . ?
C2 Fe1 C3 92.52(9) . . ?
C1 Fe1 N1 92.81(7) . . ?
C2 Fe1 N1 176.64(7) . . ?
C3 Fe1 N1 85.18(7) . . ?
C1 Fe1 O5 100.43(7) . . ?
C2 Fe1 O5 88.35(8) . . ?
C3 Fe1 O5 171.67(7) . . ?
N1 Fe1 O5 93.58(6) . . ?
C1 Fe1 I1 171.43(6) . . ?
C2 Fe1 I1 85.08(7) . . ?
C3 Fe1 I1 85.71(6) . . ?
N1 Fe1 I1 92.29(4) . . ?
O5 Fe1 I1 86.11(4) . . ?
C11 O4 C10 115.89(15) . . ?
C11 O5 Fe1 138.35(12) . . ?
C5 N1 C9 118.30(15) . . ?
C5 N1 Fe1 113.41(11) . . ?
C9 N1 Fe1 128.28(12) . . ?
O1 C1 Fe1 175.05(15) . . ?
O2 C2 Fe1 177.9(2) . . ?
O3 C3 C4 119.93(17) . . ?
O3 C3 Fe1 129.17(16) . . ?
C4 C3 Fe1 110.88(12) . . ?
C5 C4 C3 112.45(16) . . ?
C5 C4 H4A 109.1 . . ?
C3 C4 H4A 109.1 . . ?
C5 C4 H4B 109.1 . . ?
C3 C4 H4B 109.1 . . ?
H4A C4 H4B 107.8 . . ?
N1 C5 C6 122.25(16) . . ?
N1 C5 C4 115.33(16) . . ?
C6 C5 C4 122.36(17) . . ?
C7 C6 C5 119.27(18) . . ?
C7 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
C6 C7 C8 118.84(18) . . ?
C6 C7 H7 120.6 . . ?
C8 C7 H7 120.6 . . ?
C9 C8 C7 119.88(17) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
N1 C9 C8 121.22(17) . . ?
N1 C9 C10 118.77(15) . . ?
C8 C9 C10 119.90(16) . . ?
O4 C10 C9 112.25(15) . . ?
O4 C10 H10A 109.2 . . ?
C9 C10 H10A 109.2 . . ?
O4 C10 H10B 109.2 . . ?
C9 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
O5 C11 O4 123.06(19) . . ?
O5 C11 C12 123.87(17) . . ?
O4 C11 C12 113.07(16) . . ?
C17 C12 C13 119.8(2) . . ?
C17 C12 C11 118.21(17) . . ?
C13 C12 C11 121.96(18) . . ?
C14 C13 C12 119.4(2) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C13 C14 C15 120.4(2) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C16 C15 C14 120.0(2) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 120.2(2) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C16 C17 C12 120.08(19) . . ?
C16 C17 H17 120.0 . . ?
C12 C17 H17 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 Fe1 O5 C11 -112.7(2) . . . . ?
C2 Fe1 O5 C11 158.0(2) . . . . ?
C3 Fe1 O5 C11 61.9(5) . . . . ?
N1 Fe1 O5 C11 -19.22(19) . . . . ?
I1 Fe1 O5 C11 72.84(19) . . . . ?
C1 Fe1 N1 C5 -101.71(14) . . . . ?
C2 Fe1 N1 C5 32.8(14) . . . . ?
C3 Fe1 N1 C5 -14.09(13) . . . . ?
O5 Fe1 N1 C5 157.65(12) . . . . ?
I1 Fe1 N1 C5 71.40(12) . . . . ?
C1 Fe1 N1 C9 79.79(16) . . . . ?
C2 Fe1 N1 C9 -145.7(13) . . . . ?
C3 Fe1 N1 C9 167.41(16) . . . . ?
O5 Fe1 N1 C9 -20.85(15) . . . . ?
I1 Fe1 N1 C9 -107.09(15) . . . . ?
C2 Fe1 C1 O1 -52(2) . . . . ?
C3 Fe1 C1 O1 40(2) . . . . ?
N1 Fe1 C1 O1 126(2) . . . . ?
O5 Fe1 C1 O1 -140(2) . . . . ?
I1 Fe1 C1 O1 -1(2) . . . . ?
C1 Fe1 C2 O2 -6(6) . . . . ?
C3 Fe1 C2 O2 -94(6) . . . . ?
N1 Fe1 C2 O2 -141(5) . . . . ?
O5 Fe1 C2 O2 94(6) . . . . ?
I1 Fe1 C2 O2 -179(100) . . . . ?
C1 Fe1 C3 O3 -73.73(19) . . . . ?
C2 Fe1 C3 O3 15.72(19) . . . . ?
N1 Fe1 C3 O3 -166.74(19) . . . . ?
O5 Fe1 C3 O3 111.5(4) . . . . ?
I1 Fe1 C3 O3 100.60(18) . . . . ?
C1 Fe1 C3 C4 107.65(14) . . . . ?
C2 Fe1 C3 C4 -162.90(14) . . . . ?
N1 Fe1 C3 C4 14.64(13) . . . . ?
O5 Fe1 C3 C4 -67.1(5) . . . . ?
I1 Fe1 C3 C4 -78.03(12) . . . . ?
O3 C3 C4 C5 167.56(17) . . . . ?
Fe1 C3 C4 C5 -13.7(2) . . . . ?
C9 N1 C5 C6 5.4(3) . . . . ?
Fe1 N1 C5 C6 -173.22(15) . . . . ?
C9 N1 C5 C4 -172.04(16) . . . . ?
Fe1 N1 C5 C4 9.3(2) . . . . ?
C3 C4 C5 N1 2.6(2) . . . . ?
C3 C4 C5 C6 -174.87(17) . . . . ?
N1 C5 C6 C7 -2.2(3) . . . . ?
C4 C5 C6 C7 175.06(18) . . . . ?
C5 C6 C7 C8 -1.7(3) . . . . ?
C6 C7 C8 C9 2.3(3) . . . . ?
C5 N1 C9 C8 -4.8(3) . . . . ?
Fe1 N1 C9 C8 173.65(14) . . . . ?
C5 N1 C9 C10 171.48(17) . . . . ?
Fe1 N1 C9 C10 -10.1(2) . . . . ?
C7 C8 C9 N1 1.0(3) . . . . ?
C7 C8 C9 C10 -175.22(18) . . . . ?
C11 O4 C10 C9 -88.64(19) . . . . ?
N1 C9 C10 O4 87.2(2) . . . . ?
C8 C9 C10 O4 -96.4(2) . . . . ?
Fe1 O5 C11 O4 46.5(3) . . . . ?
Fe1 O5 C11 C12 -132.47(17) . . . . ?
C10 O4 C11 O5 6.8(2) . . . . ?
C10 O4 C11 C12 -174.10(14) . . . . ?
O5 C11 C12 C17 9.4(3) . . . . ?
O4 C11 C12 C17 -169.70(16) . . . . ?
O5 C11 C12 C13 -171.26(17) . . . . ?
O4 C11 C12 C13 9.7(3) . . . . ?
C17 C12 C13 C14 1.6(3) . . . . ?
C11 C12 C13 C14 -177.75(18) . . . . ?
C12 C13 C14 C15 0.5(3) . . . . ?
C13 C14 C15 C16 -2.3(3) . . . . ?
C14 C15 C16 C17 1.8(3) . . . . ?
C15 C16 C17 C12 0.3(3) . . . . ?
C13 C12 C17 C16 -2.0(3) . . . . ?
C11 C12 C17 C16 177.35(18) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.90
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.070
_database_code_depnum_ccdc_archive 'CCDC 983091'
#######################################################################
#
#                 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_4

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H16 Fe N2 O5 S'
_chemical_formula_weight         476.28

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'
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           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.9860(18)
_cell_length_b                   18.680(4)
_cell_length_c                   12.028(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.99(3)
_cell_angle_gamma                90.00
_cell_volume                     2018.7(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             976
_exptl_absorpt_coefficient_mu    0.889
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.8422
_exptl_absorpt_correction_T_max  0.9008
_exptl_absorpt_process_details   crystalclear

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  confocal
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16568
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.01
_diffrn_reflns_theta_max         25.02
_reflns_number_total             3558
_reflns_number_gt                3138
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       crystalclear
_computing_cell_refinement       crystalclear
_computing_data_reduction        crystalclear
_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)+(0.0711P)²+5.1985P] 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         3558
_refine_ls_number_parameters     280
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0519
_refine_ls_wR_factor_ref         0.1407
_refine_ls_wR_factor_gt          0.1363
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_restrained_S_all      1.113
_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 0.40695(5) 0.34152(3) 0.62297(4) 0.01228(18) Uani 1 1 d . . .
S1 S 0.46904(10) 0.46550(5) 0.62569(7) 0.0173(2) Uani 1 1 d . . .
O1 O 0.3478(3) 0.18747(14) 0.6277(2) 0.0261(6) Uani 1 1 d . . .
O2 O 0.6923(3) 0.30876(14) 0.5258(2) 0.0245(6) Uani 1 1 d . . .
O3 O 0.3876(3) 0.31848(15) 0.3866(2) 0.0242(6) Uani 1 1 d . . .
O4 O 0.0837(3) 0.31011(17) 0.9378(2) 0.0338(7) Uani 1 1 d . . .
O5 O 0.1570(4) 0.42168(19) 0.9768(3) 0.0461(9) Uani 1 1 d . . .
N1 N 0.1871(3) 0.36810(16) 0.6546(2) 0.0161(6) Uani 1 1 d . . .
N2 N 0.4988(3) 0.37057(16) 0.7767(2) 0.0147(6) Uani 1 1 d . . .
C1 C 0.3678(4) 0.2480(2) 0.6300(3) 0.0168(7) Uani 1 1 d . . .
C2 C 0.5831(4) 0.32234(18) 0.5685(3) 0.0146(7) Uani 1 1 d . . .
C3 C 0.3383(4) 0.34586(18) 0.4699(3) 0.0168(7) Uani 1 1 d . . .
C4 C 0.2067(4) 0.3966(2) 0.4593(3) 0.0196(8) Uani 1 1 d . . .
H4A H 0.2429 0.4458 0.4457 0.024 Uiso 1 1 calc R . .
H4B H 0.1428 0.3822 0.3953 0.024 Uiso 1 1 calc R . .
C5 C 0.1174(4) 0.39538(18) 0.5637(3) 0.0152(7) Uani 1 1 d . . .
C6 C -0.0287(4) 0.41900(19) 0.5655(3) 0.0177(7) Uani 1 1 d . . .
H6 H -0.0750 0.4373 0.4998 0.021 Uiso 1 1 calc R . .
C7 C -0.1058(4) 0.41582(19) 0.6626(3) 0.0185(7) Uani 1 1 d . . .
H7 H -0.2044 0.4338 0.6662 0.022 Uiso 1 1 calc R . .
C8 C -0.0377(4) 0.3860(2) 0.7550(3) 0.0228(8) Uani 1 1 d . . .
H8 H -0.0898 0.3830 0.8229 0.027 Uiso 1 1 calc R . .
C9 C 0.1063(4) 0.3606(2) 0.7490(3) 0.0241(8) Uani 1 1 d . . .
C10 C 0.1774(5) 0.3160(3) 0.8411(4) 0.0406(12) Uani 1 1 d . . .
H10A H 0.1980 0.2674 0.8123 0.049 Uiso 1 1 calc R . .
H10B H 0.2736 0.3378 0.8637 0.049 Uiso 1 1 calc R . .
C11 C 0.0869(4) 0.3704(2) 0.9981(3) 0.0285(8) Uani 1 1 d DU . .
C12 C -0.0157(4) 0.3629(2) 1.0978(3) 0.0258(8) Uani 1 1 d DU . .
C13 C -0.0742(5) 0.3002(2) 1.1388(4) 0.0321(10) Uani 1 1 d . . .
H13 H -0.0469 0.2556 1.1070 0.039 Uiso 1 1 calc R . .
C14 C -0.1723(6) 0.3018(3) 1.2260(4) 0.0437(12) Uani 1 1 d . . .
H14 H -0.2104 0.2584 1.2552 0.052 Uiso 1 1 calc R . .
C15 C -0.2159(5) 0.3678(3) 1.2718(3) 0.0416(12) Uani 1 1 d . . .
H15 H -0.2848 0.3692 1.3307 0.050 Uiso 1 1 calc R . .
C16 C -0.1567(5) 0.4311(2) 1.2296(3) 0.0322(10) Uani 1 1 d . . .
H16 H -0.1853 0.4761 1.2594 0.039 Uiso 1 1 calc R . .
C17 C -0.0572(5) 0.4277(2) 1.1453(3) 0.0278(9) Uani 1 1 d . . .
H17 H -0.0151 0.4709 1.1182 0.033 Uiso 1 1 calc R . .
C18 C 0.5230(4) 0.44104(19) 0.7599(3) 0.0174(7) Uani 1 1 d . . .
C19 C 0.5917(4) 0.4838(2) 0.8411(3) 0.0239(8) Uani 1 1 d . . .
H19 H 0.6052 0.5337 0.8297 0.029 Uiso 1 1 calc R . .
C20 C 0.6395(4) 0.4512(2) 0.9385(3) 0.0266(9) Uani 1 1 d . . .
H20 H 0.6863 0.4790 0.9953 0.032 Uiso 1 1 calc R . .
C21 C 0.6195(4) 0.3784(2) 0.9536(3) 0.0230(8) Uani 1 1 d . . .
H21 H 0.6543 0.3557 1.0198 0.028 Uiso 1 1 calc R . .
C22 C 0.5485(4) 0.3392(2) 0.8714(3) 0.0189(8) Uani 1 1 d . . .
H22 H 0.5342 0.2893 0.8816 0.023 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 C2 1.760(4) . ?
Fe1 C1 1.785(4) . ?
Fe1 C3 1.934(4) . ?
Fe1 N1 2.079(3) . ?
Fe1 N2 2.084(3) . ?
Fe1 S1 2.3823(11) . ?
S1 C18 1.739(4) . ?
O1 C1 1.145(5) . ?
O2 C2 1.144(4) . ?
O3 C3 1.215(4) . ?
O4 C11 1.339(5) . ?
O4 C10 1.452(5) . ?
O5 C11 1.178(5) . ?
N1 C5 1.351(4) . ?
N1 C9 1.365(5) . ?
N2 C22 1.350(5) . ?
N2 C18 1.350(5) . ?
C3 C4 1.520(5) . ?
C4 C5 1.502(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.385(5) . ?
C6 C7 1.370(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.376(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.382(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.519(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.5314(11) . ?
C12 C13 1.379(6) . ?
C12 C17 1.393(6) . ?
C13 C14 1.383(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.408(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.395(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.366(6) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.397(5) . ?
C19 C20 1.381(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.385(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.378(5) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?

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
C2 Fe1 C1 89.87(15) . . ?
C2 Fe1 C3 85.87(15) . . ?
C1 Fe1 C3 91.51(15) . . ?
C2 Fe1 N1 168.63(14) . . ?
C1 Fe1 N1 92.08(14) . . ?
C3 Fe1 N1 82.88(14) . . ?
C2 Fe1 N2 92.20(13) . . ?
C1 Fe1 N2 106.74(13) . . ?
C3 Fe1 N2 161.65(13) . . ?
N1 Fe1 N2 97.95(11) . . ?
C2 Fe1 S1 89.49(11) . . ?
C1 Fe1 S1 175.91(11) . . ?
C3 Fe1 S1 92.47(10) . . ?
N1 Fe1 S1 89.34(9) . . ?
N2 Fe1 S1 69.24(8) . . ?
C18 S1 Fe1 79.56(12) . . ?
C11 O4 C10 111.3(3) . . ?
C5 N1 C9 117.8(3) . . ?
C5 N1 Fe1 111.7(2) . . ?
C9 N1 Fe1 130.5(2) . . ?
C22 N2 C18 119.9(3) . . ?
C22 N2 Fe1 139.1(3) . . ?
C18 N2 Fe1 100.6(2) . . ?
O1 C1 Fe1 175.2(3) . . ?
O2 C2 Fe1 175.0(3) . . ?
O3 C3 C4 119.2(3) . . ?
O3 C3 Fe1 130.7(3) . . ?
C4 C3 Fe1 109.9(2) . . ?
C5 C4 C3 110.3(3) . . ?
C5 C4 H4A 109.6 . . ?
C3 C4 H4A 109.6 . . ?
C5 C4 H4B 109.6 . . ?
C3 C4 H4B 109.6 . . ?
H4A C4 H4B 108.1 . . ?
N1 C5 C6 122.2(3) . . ?
N1 C5 C4 115.9(3) . . ?
C6 C5 C4 121.9(3) . . ?
C7 C6 C5 119.5(3) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C6 C7 C8 118.8(3) . . ?
C6 C7 H7 120.6 . . ?
C8 C7 H7 120.6 . . ?
C7 C8 C9 120.0(3) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
N1 C9 C8 121.4(3) . . ?
N1 C9 C10 116.1(3) . . ?
C8 C9 C10 122.2(3) . . ?
O4 C10 C9 112.6(3) . . ?
O4 C10 H10A 109.1 . . ?
C9 C10 H10A 109.1 . . ?
O4 C10 H10B 109.1 . . ?
C9 C10 H10B 109.1 . . ?
H10A C10 H10B 107.8 . . ?
O5 C11 O4 124.9(3) . . ?
O5 C11 C12 125.2(4) . . ?
O4 C11 C12 109.8(3) . . ?
C13 C12 C17 119.1(3) . . ?
C13 C12 C11 126.6(4) . . ?
C17 C12 C11 114.2(3) . . ?
C12 C13 C14 120.3(4) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C13 C14 C15 120.1(4) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C16 C15 C14 119.3(4) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C17 C16 C15 119.3(4) . . ?
C17 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
C16 C17 C12 121.9(4) . . ?
C16 C17 H17 119.1 . . ?
C12 C17 H17 119.1 . . ?
N2 C18 C19 121.5(3) . . ?
N2 C18 S1 110.6(2) . . ?
C19 C18 S1 127.7(3) . . ?
C20 C19 C18 117.9(4) . . ?
C20 C19 H19 121.0 . . ?
C18 C19 H19 121.0 . . ?
C19 C20 C21 120.3(3) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C22 C21 C20 119.1(3) . . ?
C22 C21 H21 120.4 . . ?
C20 C21 H21 120.4 . . ?
N2 C22 C21 121.1(3) . . ?
N2 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 Fe1 S1 C18 -93.07(16) . . . . ?
C1 Fe1 S1 C18 -12.0(16) . . . . ?
C3 Fe1 S1 C18 -178.91(16) . . . . ?
N1 Fe1 S1 C18 98.24(14) . . . . ?
N2 Fe1 S1 C18 -0.52(14) . . . . ?
C2 Fe1 N1 C5 -9.5(8) . . . . ?
C1 Fe1 N1 C5 -109.2(3) . . . . ?
C3 Fe1 N1 C5 -17.9(2) . . . . ?
N2 Fe1 N1 C5 143.6(2) . . . . ?
S1 Fe1 N1 C5 74.6(2) . . . . ?
C2 Fe1 N1 C9 168.8(6) . . . . ?
C1 Fe1 N1 C9 69.1(4) . . . . ?
C3 Fe1 N1 C9 160.4(4) . . . . ?
N2 Fe1 N1 C9 -38.1(4) . . . . ?
S1 Fe1 N1 C9 -107.1(3) . . . . ?
C2 Fe1 N2 C22 -82.1(4) . . . . ?
C1 Fe1 N2 C22 8.4(4) . . . . ?
C3 Fe1 N2 C22 -165.7(4) . . . . ?
N1 Fe1 N2 C22 103.0(4) . . . . ?
S1 Fe1 N2 C22 -170.8(4) . . . . ?
C2 Fe1 N2 C18 89.3(2) . . . . ?
C1 Fe1 N2 C18 179.8(2) . . . . ?
C3 Fe1 N2 C18 5.8(5) . . . . ?
N1 Fe1 N2 C18 -85.6(2) . . . . ?
S1 Fe1 N2 C18 0.67(18) . . . . ?
C2 Fe1 C1 O1 -38(4) . . . . ?
C3 Fe1 C1 O1 48(4) . . . . ?
N1 Fe1 C1 O1 131(4) . . . . ?
N2 Fe1 C1 O1 -130(4) . . . . ?
S1 Fe1 C1 O1 -119(3) . . . . ?
C1 Fe1 C2 O2 75(4) . . . . ?
C3 Fe1 C2 O2 -16(4) . . . . ?
N1 Fe1 C2 O2 -24(4) . . . . ?
N2 Fe1 C2 O2 -178(100) . . . . ?
S1 Fe1 C2 O2 -109(4) . . . . ?
C2 Fe1 C3 O3 24.3(4) . . . . ?
C1 Fe1 C3 O3 -65.4(4) . . . . ?
N1 Fe1 C3 O3 -157.3(4) . . . . ?
N2 Fe1 C3 O3 108.9(5) . . . . ?
S1 Fe1 C3 O3 113.6(4) . . . . ?
C2 Fe1 C3 C4 -151.5(3) . . . . ?
C1 Fe1 C3 C4 118.8(3) . . . . ?
N1 Fe1 C3 C4 26.8(2) . . . . ?
N2 Fe1 C3 C4 -67.0(5) . . . . ?
S1 Fe1 C3 C4 -62.2(2) . . . . ?
O3 C3 C4 C5 151.8(3) . . . . ?
Fe1 C3 C4 C5 -31.9(4) . . . . ?
C9 N1 C5 C6 3.4(5) . . . . ?
Fe1 N1 C5 C6 -178.0(3) . . . . ?
C9 N1 C5 C4 -174.9(3) . . . . ?
Fe1 N1 C5 C4 3.7(4) . . . . ?
C3 C4 C5 N1 17.8(4) . . . . ?
C3 C4 C5 C6 -160.5(3) . . . . ?
N1 C5 C6 C7 0.9(5) . . . . ?
C4 C5 C6 C7 179.1(3) . . . . ?
C5 C6 C7 C8 -3.0(5) . . . . ?
C6 C7 C8 C9 0.6(6) . . . . ?
C5 N1 C9 C8 -5.9(6) . . . . ?
Fe1 N1 C9 C8 175.9(3) . . . . ?
C5 N1 C9 C10 167.6(4) . . . . ?
Fe1 N1 C9 C10 -10.6(6) . . . . ?
C7 C8 C9 N1 3.9(6) . . . . ?
C7 C8 C9 C10 -169.2(4) . . . . ?
C11 O4 C10 C9 -76.4(5) . . . . ?
N1 C9 C10 O4 -179.4(4) . . . . ?
C8 C9 C10 O4 -6.0(7) . . . . ?
C10 O4 C11 O5 -0.6(6) . . . . ?
C10 O4 C11 C12 178.7(3) . . . . ?
O5 C11 C12 C13 -165.2(4) . . . . ?
O4 C11 C12 C13 15.5(5) . . . . ?
O5 C11 C12 C17 18.4(6) . . . . ?
O4 C11 C12 C17 -160.9(3) . . . . ?
C17 C12 C13 C14 -0.1(6) . . . . ?
C11 C12 C13 C14 -176.4(4) . . . . ?
C12 C13 C14 C15 1.5(7) . . . . ?
C13 C14 C15 C16 -1.3(7) . . . . ?
C14 C15 C16 C17 -0.3(6) . . . . ?
C15 C16 C17 C12 1.7(6) . . . . ?
C13 C12 C17 C16 -1.5(6) . . . . ?
C11 C12 C17 C16 175.2(4) . . . . ?
C22 N2 C18 C19 -3.5(5) . . . . ?
Fe1 N2 C18 C19 -177.0(3) . . . . ?
C22 N2 C18 S1 172.6(3) . . . . ?
Fe1 N2 C18 S1 -0.9(3) . . . . ?
Fe1 S1 C18 N2 0.8(2) . . . . ?
Fe1 S1 C18 C19 176.6(3) . . . . ?
N2 C18 C19 C20 2.2(5) . . . . ?
S1 C18 C19 C20 -173.1(3) . . . . ?
C18 C19 C20 C21 0.2(6) . . . . ?
C19 C20 C21 C22 -1.4(6) . . . . ?
C18 N2 C22 C21 2.2(5) . . . . ?
Fe1 N2 C22 C21 172.5(3) . . . . ?
C20 C21 C22 N2 0.2(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         2.460
_refine_diff_density_min         -0.645
_refine_diff_density_rms         0.105

#===end
_database_code_depnum_ccdc_archive 'CCDC 983092'
