# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2011


data_global
_journal_name_full               Chem.Commun.
_journal_coden_cambridge         0182
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
loop_
_publ_author_name
'Li-Zhu Wu'
'Hong-Yan Wang'
'Gang Si'
'Wei-Ning Cao'
'Wen-Guang Wang'
'Zhi-Jun Li'
'Feng Wang'
'Chen-Ho Tung'
_publ_contact_author_email       lzwu@mail.ipc.ac.cn
_publ_contact_author_name        'Wu, Li-Zhu'

data_shelxl
_database_code_depnum_ccdc_archive 'CCDC 823956'
#TrackingRef '- Crystal data.txt'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H12 Fe2 N2 O6 S2'
_chemical_formula_sum            'C21 H12 Fe2 N2 O6 S2'
_chemical_formula_weight         564.15

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   'P 1 21/n 1'

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                   7.7168(11)
_cell_length_b                   9.1543(15)
_cell_length_c                   31.506(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 89.955(5)
_cell_angle_gamma                90.00
_cell_volume                     2225.7(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    4508
_cell_measurement_theta_min      1.9
_cell_measurement_theta_max      28.8

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1136
_exptl_absorpt_coefficient_mu    1.533
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9137
_exptl_absorpt_correction_T_max  0.9700
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71070
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  confocal
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean 7.31
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18517
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_sigmaI/netI    0.0450
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         2.32
_diffrn_reflns_theta_max         27.88
_reflns_number_total             5266
_reflns_number_gt                4380
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    SHELXS97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  'CrystalStructure 3.7.0'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0369P)^2^+0.7653P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0039(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         5266
_refine_ls_number_parameters     300
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0354
_refine_ls_wR_factor_ref         0.0848
_refine_ls_wR_factor_gt          0.0802
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.000
_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 0.48750(4) 0.21910(3) 0.078805(10) 0.01573(9) Uani 1 1 d . . .
Fe2 Fe 0.19610(4) 0.26516(4) 0.046731(10) 0.01730(10) Uani 1 1 d . . .
S1 S 0.23851(7) 0.23291(6) 0.116847(17) 0.01661(13) Uani 1 1 d . . .
S2 S 0.40518(7) 0.43723(6) 0.052307(17) 0.01787(13) Uani 1 1 d . . .
O1 O 0.8052(2) 0.28286(19) 0.12669(5) 0.0255(4) Uani 1 1 d . . .
O2 O 0.4811(3) -0.0896(2) 0.10259(7) 0.0431(5) Uani 1 1 d . . .
O3 O 0.6635(3) 0.1598(2) -0.00171(6) 0.0416(5) Uani 1 1 d . . .
O4 O -0.1107(2) 0.4540(2) 0.04240(6) 0.0390(5) Uani 1 1 d . . .
O5 O 0.0189(3) -0.0187(2) 0.04967(6) 0.0382(5) Uani 1 1 d . . .
O6 O 0.2756(2) 0.2439(2) -0.04439(5) 0.0334(4) Uani 1 1 d . . .
N1 N 0.3495(2) 0.5122(2) 0.13786(6) 0.0192(4) Uani 1 1 d . . .
N2 N 1.4174(3) 0.3604(3) 0.33834(8) 0.0351(6) Uani 1 1 d . . .
C1 C 0.6773(3) 0.2629(2) 0.10968(7) 0.0185(5) Uani 1 1 d . . .
C2 C 0.4837(3) 0.0302(3) 0.09239(8) 0.0261(5) Uani 1 1 d . . .
C3 C 0.5963(3) 0.1841(3) 0.02969(8) 0.0260(5) Uani 1 1 d . . .
C4 C 0.0076(3) 0.3795(3) 0.04402(8) 0.0257(5) Uani 1 1 d . . .
C5 C 0.0889(3) 0.0903(3) 0.04773(7) 0.0264(5) Uani 1 1 d . . .
C6 C 0.2436(3) 0.2528(3) -0.00928(8) 0.0241(5) Uani 1 1 d . . .
C7 C 0.2092(3) 0.4118(3) 0.14339(7) 0.0214(5) Uani 1 1 d . . .
H7A H 0.1020 0.4576 0.1324 0.026 Uiso 1 1 calc R . .
H7B H 0.1925 0.3948 0.1742 0.026 Uiso 1 1 calc R . .
C8 C 0.3579(3) 0.5694(3) 0.09546(7) 0.0218(5) Uani 1 1 d . . .
H8A H 0.4480 0.6463 0.0948 0.026 Uiso 1 1 calc R . .
H8B H 0.2456 0.6170 0.0891 0.026 Uiso 1 1 calc R . .
C9 C 0.4981(3) 0.4985(3) 0.16306(7) 0.0181(5) Uani 1 1 d . . .
C10 C 0.5132(3) 0.3901(2) 0.19434(7) 0.0187(5) Uani 1 1 d . . .
H10 H 0.4226 0.3208 0.1977 0.022 Uiso 1 1 calc R . .
C11 C 0.6567(3) 0.3820(3) 0.22022(7) 0.0213(5) Uani 1 1 d . . .
H11 H 0.6624 0.3084 0.2414 0.026 Uiso 1 1 calc R . .
C12 C 0.7942(3) 0.4805(3) 0.21582(7) 0.0220(5) Uani 1 1 d . . .
C13 C 0.7798(3) 0.5881(3) 0.18437(8) 0.0241(5) Uani 1 1 d . . .
H13 H 0.8717 0.6560 0.1806 0.029 Uiso 1 1 calc R . .
C14 C 0.6362(3) 0.5976(3) 0.15883(8) 0.0230(5) Uani 1 1 d . . .
H14 H 0.6301 0.6723 0.1380 0.028 Uiso 1 1 calc R . .
C15 C 0.9455(3) 0.4745(3) 0.24203(7) 0.0235(5) Uani 1 1 d . . .
C16 C 1.0757(3) 0.4742(3) 0.26259(7) 0.0226(5) Uani 1 1 d . . .
C17 C 1.2712(3) 0.3672(3) 0.31591(8) 0.0272(6) Uani 1 1 d . . .
H17 H 1.1865 0.2936 0.3205 0.033 Uiso 1 1 calc R . .
C18 C 1.2350(3) 0.4756(3) 0.28626(7) 0.0218(5) Uani 1 1 d . . .
C19 C 1.3611(3) 0.5831(3) 0.27942(8) 0.0277(6) Uani 1 1 d . . .
H19 H 1.3429 0.6586 0.2592 0.033 Uiso 1 1 calc R . .
C20 C 1.5124(3) 0.5768(3) 0.30270(9) 0.0322(6) Uani 1 1 d . . .
H20 H 1.5999 0.6486 0.2989 0.039 Uiso 1 1 calc R . .
C21 C 1.5346(4) 0.4661(3) 0.33123(9) 0.0369(7) Uani 1 1 d . . .
H21 H 1.6394 0.4637 0.3470 0.044 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Fe1 0.01542(17) 0.01499(18) 0.01679(16) -0.00120(12) 0.00172(12) 0.00032(12)
Fe2 0.01587(17) 0.02018(19) 0.01586(16) 0.00045(12) -0.00020(12) -0.00317(13)
S1 0.0154(3) 0.0181(3) 0.0163(3) 0.0005(2) 0.0020(2) -0.0030(2)
S2 0.0188(3) 0.0175(3) 0.0173(3) 0.0026(2) 0.0010(2) -0.0023(2)
O1 0.0179(9) 0.0341(11) 0.0245(9) -0.0015(7) -0.0005(7) 0.0041(7)
O2 0.0580(14) 0.0176(10) 0.0538(13) 0.0019(9) 0.0121(11) 0.0055(9)
O3 0.0382(11) 0.0612(15) 0.0253(10) -0.0111(9) 0.0081(8) 0.0115(10)
O4 0.0232(10) 0.0484(13) 0.0453(12) 0.0213(10) 0.0069(8) 0.0101(9)
O5 0.0472(12) 0.0343(11) 0.0332(11) -0.0006(9) -0.0040(9) -0.0218(10)
O6 0.0360(11) 0.0434(12) 0.0207(9) -0.0033(8) 0.0027(8) -0.0087(9)
N1 0.0203(10) 0.0163(10) 0.0208(9) -0.0037(8) -0.0003(8) 0.0002(8)
N2 0.0363(13) 0.0288(13) 0.0402(13) -0.0097(10) -0.0148(10) 0.0112(11)
C1 0.0188(11) 0.0176(12) 0.0189(11) -0.0009(9) 0.0054(9) 0.0030(9)
C2 0.0262(13) 0.0216(14) 0.0305(13) -0.0037(10) 0.0046(10) 0.0024(10)
C3 0.0220(12) 0.0286(14) 0.0274(13) -0.0030(11) -0.0011(10) 0.0037(10)
C4 0.0227(13) 0.0332(15) 0.0213(12) 0.0072(10) 0.0023(10) -0.0073(11)
C5 0.0271(13) 0.0334(15) 0.0186(12) -0.0014(10) -0.0018(10) -0.0054(11)
C6 0.0222(12) 0.0268(14) 0.0232(12) -0.0015(10) -0.0016(9) -0.0048(10)
C7 0.0179(11) 0.0255(13) 0.0209(11) -0.0065(10) 0.0028(9) 0.0017(10)
C8 0.0265(13) 0.0147(12) 0.0241(12) -0.0004(9) -0.0030(9) 0.0019(10)
C9 0.0200(11) 0.0162(12) 0.0179(10) -0.0057(9) 0.0015(8) 0.0028(9)
C10 0.0211(12) 0.0165(12) 0.0183(11) -0.0020(9) 0.0048(9) -0.0025(9)
C11 0.0260(12) 0.0223(13) 0.0156(11) -0.0015(9) 0.0019(9) 0.0001(10)
C12 0.0219(12) 0.0235(13) 0.0206(11) -0.0060(9) -0.0022(9) 0.0025(10)
C13 0.0250(13) 0.0180(12) 0.0293(13) -0.0024(10) -0.0012(10) -0.0044(10)
C14 0.0280(13) 0.0135(12) 0.0275(12) 0.0022(9) -0.0025(10) -0.0007(10)
C15 0.0259(13) 0.0224(13) 0.0223(11) -0.0046(10) 0.0013(10) -0.0012(10)
C16 0.0257(13) 0.0206(13) 0.0216(11) -0.0035(9) 0.0014(10) -0.0004(10)
C17 0.0267(13) 0.0232(14) 0.0318(14) -0.0047(10) -0.0024(10) 0.0004(11)
C18 0.0206(12) 0.0245(13) 0.0204(11) -0.0085(9) 0.0029(9) 0.0022(10)
C19 0.0321(14) 0.0279(14) 0.0231(12) -0.0093(10) 0.0070(10) -0.0055(11)
C20 0.0212(13) 0.0399(17) 0.0354(15) -0.0203(12) 0.0062(11) -0.0079(12)
C21 0.0221(14) 0.0419(18) 0.0469(17) -0.0256(14) -0.0105(12) 0.0092(12)

_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 1.781(3) . ?
Fe1 C3 1.789(2) . ?
Fe1 C1 1.804(2) . ?
Fe1 S2 2.2559(7) . ?
Fe1 S1 2.2673(6) . ?
Fe1 Fe2 2.5018(5) . ?
Fe2 C4 1.794(3) . ?
Fe2 C5 1.802(3) . ?
Fe2 C6 1.806(2) . ?
Fe2 S1 2.2529(7) . ?
Fe2 S2 2.2618(7) . ?
S1 C7 1.853(2) . ?
S2 C8 1.856(2) . ?
O1 C1 1.139(3) . ?
O2 C2 1.143(3) . ?
O3 C3 1.139(3) . ?
O4 C4 1.141(3) . ?
O5 C5 1.136(3) . ?
O6 C6 1.136(3) . ?
N1 C9 1.400(3) . ?
N1 C7 1.430(3) . ?
N1 C8 1.436(3) . ?
N2 C17 1.333(3) . ?
N2 C21 1.344(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.404(3) . ?
C9 C14 1.406(3) . ?
C10 C11 1.378(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.399(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.401(3) . ?
C12 C15 1.431(3) . ?
C13 C14 1.373(3) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.196(3) . ?
C16 C18 1.438(3) . ?
C17 C18 1.391(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.400(3) . ?
C19 C20 1.380(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.366(4) . ?
C20 H20 0.9500 . ?
C21 H21 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 C3 92.37(12) . . ?
C2 Fe1 C1 95.69(11) . . ?
C3 Fe1 C1 97.22(11) . . ?
C2 Fe1 S2 160.65(9) . . ?
C3 Fe1 S2 88.31(9) . . ?
C1 Fe1 S2 103.41(7) . . ?
C2 Fe1 S1 85.04(8) . . ?
C3 Fe1 S1 149.79(8) . . ?
C1 Fe1 S1 112.99(7) . . ?
S2 Fe1 S1 84.69(2) . . ?
C2 Fe1 Fe2 104.25(8) . . ?
C3 Fe1 Fe2 95.86(8) . . ?
C1 Fe1 Fe2 155.61(7) . . ?
S2 Fe1 Fe2 56.488(18) . . ?
S1 Fe1 Fe2 56.12(2) . . ?
C4 Fe2 C5 98.45(12) . . ?
C4 Fe2 C6 98.84(11) . . ?
C5 Fe2 C6 93.12(11) . . ?
C4 Fe2 S1 103.98(8) . . ?
C5 Fe2 S1 86.18(8) . . ?
C6 Fe2 S1 157.02(8) . . ?
C4 Fe2 S2 100.13(8) . . ?
C5 Fe2 S2 160.85(9) . . ?
C6 Fe2 S2 88.58(8) . . ?
S1 Fe2 S2 84.89(2) . . ?
C4 Fe2 Fe1 147.85(8) . . ?
C5 Fe2 Fe1 104.82(8) . . ?
C6 Fe2 Fe1 101.68(8) . . ?
S1 Fe2 Fe1 56.670(17) . . ?
S2 Fe2 Fe1 56.260(19) . . ?
C7 S1 Fe2 108.00(8) . . ?
C7 S1 Fe1 113.02(7) . . ?
Fe2 S1 Fe1 67.21(2) . . ?
C8 S2 Fe1 111.17(8) . . ?
C8 S2 Fe2 111.77(8) . . ?
Fe1 S2 Fe2 67.25(2) . . ?
C9 N1 C7 119.59(19) . . ?
C9 N1 C8 121.57(19) . . ?
C7 N1 C8 112.38(19) . . ?
C17 N2 C21 116.6(2) . . ?
O1 C1 Fe1 173.8(2) . . ?
O2 C2 Fe1 177.6(2) . . ?
O3 C3 Fe1 178.8(3) . . ?
O4 C4 Fe2 178.9(3) . . ?
O5 C5 Fe2 177.6(2) . . ?
O6 C6 Fe2 179.0(2) . . ?
N1 C7 S1 114.88(15) . . ?
N1 C7 H7A 108.5 . . ?
S1 C7 H7A 108.5 . . ?
N1 C7 H7B 108.5 . . ?
S1 C7 H7B 108.5 . . ?
H7A C7 H7B 107.5 . . ?
N1 C8 S2 116.90(16) . . ?
N1 C8 H8A 108.1 . . ?
S2 C8 H8A 108.1 . . ?
N1 C8 H8B 108.1 . . ?
S2 C8 H8B 108.1 . . ?
H8A C8 H8B 107.3 . . ?
N1 C9 C10 122.0(2) . . ?
N1 C9 C14 120.7(2) . . ?
C10 C9 C14 117.3(2) . . ?
C11 C10 C9 121.4(2) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C10 C11 C12 121.1(2) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C11 C12 C13 117.5(2) . . ?
C11 C12 C15 122.5(2) . . ?
C13 C12 C15 120.0(2) . . ?
C14 C13 C12 121.6(2) . . ?
C14 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
C13 C14 C9 121.1(2) . . ?
C13 C14 H14 119.5 . . ?
C9 C14 H14 119.5 . . ?
C16 C15 C12 176.8(3) . . ?
C15 C16 C18 178.3(3) . . ?
N2 C17 C18 124.0(2) . . ?
N2 C17 H17 118.0 . . ?
C18 C17 H17 118.0 . . ?
C17 C18 C19 117.7(2) . . ?
C17 C18 C16 120.9(2) . . ?
C19 C18 C16 121.4(2) . . ?
C20 C19 C18 118.5(3) . . ?
C20 C19 H19 120.8 . . ?
C18 C19 H19 120.8 . . ?
C21 C20 C19 119.2(3) . . ?
C21 C20 H20 120.4 . . ?
C19 C20 H20 120.4 . . ?
N2 C21 C20 124.0(3) . . ?
N2 C21 H21 118.0 . . ?
C20 C21 H21 118.0 . . ?

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
C2 Fe1 Fe2 C4 133.67(16) . . . . ?
C3 Fe1 Fe2 C4 -132.38(16) . . . . ?
C1 Fe1 Fe2 C4 -10.2(2) . . . . ?
S2 Fe1 Fe2 C4 -48.31(14) . . . . ?
S1 Fe1 Fe2 C4 59.81(14) . . . . ?
C2 Fe1 Fe2 C5 -1.28(11) . . . . ?
C3 Fe1 Fe2 C5 92.67(12) . . . . ?
C1 Fe1 Fe2 C5 -145.17(19) . . . . ?
S2 Fe1 Fe2 C5 176.74(8) . . . . ?
S1 Fe1 Fe2 C5 -75.14(8) . . . . ?
C2 Fe1 Fe2 C6 -97.73(11) . . . . ?
C3 Fe1 Fe2 C6 -3.77(12) . . . . ?
C1 Fe1 Fe2 C6 118.39(19) . . . . ?
S2 Fe1 Fe2 C6 80.29(8) . . . . ?
S1 Fe1 Fe2 C6 -171.59(8) . . . . ?
C2 Fe1 Fe2 S1 73.86(8) . . . . ?
C3 Fe1 Fe2 S1 167.81(9) . . . . ?
C1 Fe1 Fe2 S1 -70.03(17) . . . . ?
S2 Fe1 Fe2 S1 -108.12(3) . . . . ?
C2 Fe1 Fe2 S2 -178.02(8) . . . . ?
C3 Fe1 Fe2 S2 -84.07(9) . . . . ?
C1 Fe1 Fe2 S2 38.09(17) . . . . ?
S1 Fe1 Fe2 S2 108.12(3) . . . . ?
C4 Fe2 S1 C7 -43.68(11) . . . . ?
C5 Fe2 S1 C7 -141.44(11) . . . . ?
C6 Fe2 S1 C7 129.6(2) . . . . ?
S2 Fe2 S1 C7 55.51(8) . . . . ?
Fe1 Fe2 S1 C7 108.03(8) . . . . ?
C4 Fe2 S1 Fe1 -151.70(8) . . . . ?
C5 Fe2 S1 Fe1 110.53(8) . . . . ?
C6 Fe2 S1 Fe1 21.5(2) . . . . ?
S2 Fe2 S1 Fe1 -52.51(2) . . . . ?
C2 Fe1 S1 C7 148.45(12) . . . . ?
C3 Fe1 S1 C7 -125.36(19) . . . . ?
C1 Fe1 S1 C7 54.36(12) . . . . ?
S2 Fe1 S1 C7 -47.96(9) . . . . ?
Fe2 Fe1 S1 C7 -100.70(9) . . . . ?
C2 Fe1 S1 Fe2 -110.85(9) . . . . ?
C3 Fe1 S1 Fe2 -24.66(17) . . . . ?
C1 Fe1 S1 Fe2 155.06(8) . . . . ?
S2 Fe1 S1 Fe2 52.73(2) . . . . ?
C2 Fe1 S2 C8 111.4(3) . . . . ?
C3 Fe1 S2 C8 -156.24(12) . . . . ?
C1 Fe1 S2 C8 -59.22(11) . . . . ?
S1 Fe1 S2 C8 53.18(9) . . . . ?
Fe2 Fe1 S2 C8 105.60(9) . . . . ?
C2 Fe1 S2 Fe2 5.8(2) . . . . ?
C3 Fe1 S2 Fe2 98.16(8) . . . . ?
C1 Fe1 S2 Fe2 -164.82(7) . . . . ?
S1 Fe1 S2 Fe2 -52.41(2) . . . . ?
C4 Fe2 S2 C8 51.46(11) . . . . ?
C5 Fe2 S2 C8 -114.4(2) . . . . ?
C6 Fe2 S2 C8 150.19(12) . . . . ?
S1 Fe2 S2 C8 -51.86(8) . . . . ?
Fe1 Fe2 S2 C8 -104.73(8) . . . . ?
C4 Fe2 S2 Fe1 156.19(8) . . . . ?
C5 Fe2 S2 Fe1 -9.7(2) . . . . ?
C6 Fe2 S2 Fe1 -105.08(8) . . . . ?
S1 Fe2 S2 Fe1 52.868(19) . . . . ?
C2 Fe1 C1 O1 67(2) . . . . ?
C3 Fe1 C1 O1 -26(2) . . . . ?
S2 Fe1 C1 O1 -116(2) . . . . ?
S1 Fe1 C1 O1 153.9(19) . . . . ?
Fe2 Fe1 C1 O1 -148.1(19) . . . . ?
C3 Fe1 C2 O2 155(6) . . . . ?
C1 Fe1 C2 O2 57(6) . . . . ?
S2 Fe1 C2 O2 -114(5) . . . . ?
S1 Fe1 C2 O2 -56(6) . . . . ?
Fe2 Fe1 C2 O2 -109(6) . . . . ?
C2 Fe1 C3 O3 46(12) . . . . ?
C1 Fe1 C3 O3 142(12) . . . . ?
S2 Fe1 C3 O3 -115(12) . . . . ?
S1 Fe1 C3 O3 -38(12) . . . . ?
Fe2 Fe1 C3 O3 -59(12) . . . . ?
C5 Fe2 C4 O4 170(100) . . . . ?
C6 Fe2 C4 O4 -96(12) . . . . ?
S1 Fe2 C4 O4 82(12) . . . . ?
S2 Fe2 C4 O4 -6(12) . . . . ?
Fe1 Fe2 C4 O4 34(12) . . . . ?
C4 Fe2 C5 O5 -65(6) . . . . ?
C6 Fe2 C5 O5 -164(6) . . . . ?
S1 Fe2 C5 O5 39(6) . . . . ?
S2 Fe2 C5 O5 101(6) . . . . ?
Fe1 Fe2 C5 O5 93(6) . . . . ?
C4 Fe2 C6 O6 177(100) . . . . ?
C5 Fe2 C6 O6 -84(13) . . . . ?
S1 Fe2 C6 O6 4(13) . . . . ?
S2 Fe2 C6 O6 77(13) . . . . ?
Fe1 Fe2 C6 O6 22(13) . . . . ?
C9 N1 C7 S1 -80.5(2) . . . . ?
C8 N1 C7 S1 71.7(2) . . . . ?
Fe2 S1 C7 N1 -75.03(18) . . . . ?
Fe1 S1 C7 N1 -2.8(2) . . . . ?
C9 N1 C8 S2 87.0(2) . . . . ?
C7 N1 C8 S2 -64.6(2) . . . . ?
Fe1 S2 C8 N1 -10.4(2) . . . . ?
Fe2 S2 C8 N1 62.62(19) . . . . ?
C7 N1 C9 C10 -1.0(3) . . . . ?
C8 N1 C9 C10 -150.6(2) . . . . ?
C7 N1 C9 C14 -178.7(2) . . . . ?
C8 N1 C9 C14 31.7(3) . . . . ?
N1 C9 C10 C11 -177.0(2) . . . . ?
C14 C9 C10 C11 0.8(3) . . . . ?
C9 C10 C11 C12 -1.0(3) . . . . ?
C10 C11 C12 C13 0.4(3) . . . . ?
C10 C11 C12 C15 -179.6(2) . . . . ?
C11 C12 C13 C14 0.3(3) . . . . ?
C15 C12 C13 C14 -179.6(2) . . . . ?
C12 C13 C14 C9 -0.5(4) . . . . ?
N1 C9 C14 C13 177.8(2) . . . . ?
C10 C9 C14 C13 0.0(3) . . . . ?
C11 C12 C15 C16 168(5) . . . . ?
C13 C12 C15 C16 -12(5) . . . . ?
C12 C15 C16 C18 -17(13) . . . . ?
C21 N2 C17 C18 0.1(4) . . . . ?
N2 C17 C18 C19 0.6(4) . . . . ?
N2 C17 C18 C16 178.7(2) . . . . ?
C15 C16 C18 C17 -146(9) . . . . ?
C15 C16 C18 C19 32(9) . . . . ?
C17 C18 C19 C20 -0.8(3) . . . . ?
C16 C18 C19 C20 -178.9(2) . . . . ?
C18 C19 C20 C21 0.5(4) . . . . ?
C17 N2 C21 C20 -0.5(4) . . . . ?
C19 C20 C21 N2 0.2(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        27.88
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.581
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.078