# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2013

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#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  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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data_1x(guest)
#TrackingRef 'crystaldata.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H20 Fe N6 S2'
_chemical_formula_weight         584.49

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'
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           cubic
_symmetry_space_group_name_H-M   Fm-3m

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

_cell_length_a                   37.4447(4)
_cell_length_b                   37.4447(4)
_cell_length_c                   37.4447(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     52501.4(10)
_cell_formula_units_Z            24
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.444
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7200
_exptl_absorpt_coefficient_mu    1.906
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            41134
_diffrn_reflns_av_R_equivalents  0.0846
_diffrn_reflns_av_sigmaI/netI    0.0213
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         3.34
_diffrn_reflns_theta_max         62.14
_reflns_number_total             2086
_reflns_number_gt                1729
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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^)+(0.1551P)^2^+845.7126P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2086
_refine_ls_number_parameters     76
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1456
_refine_ls_R_factor_gt           0.1294
_refine_ls_wR_factor_ref         0.3696
_refine_ls_wR_factor_gt          0.3534
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_restrained_S_all      1.133
_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 0.5000 0.2500 0.2500 0.0398(8) Uani 1 8 d S . .
N1 N 0.46213(14) 0.22342(10) 0.22342(10) 0.0339(13) Uani 1 2 d S . .
C1 C 0.4350(2) 0.2419(3) 0.2073(3) 0.040(2) Uani 0.50 1 d P . .
C1' C 0.4612(3) 0.2207(3) 0.1873(3) 0.039(2) Uani 0.50 1 d P . .
C2 C 0.4077(3) 0.2254(2) 0.1882(3) 0.041(2) Uani 0.50 1 d P . .
C2' C 0.4333(3) 0.2036(3) 0.1685(3) 0.043(2) Uani 0.50 1 d P . .
C3 C 0.40622(17) 0.18764(13) 0.18764(13) 0.0362(16) Uani 1 2 d S . .
C4 C 0.37561(17) 0.16995(13) 0.16995(13) 0.0349(16) Uani 1 2 d S . .
C5 C 0.36063(13) 0.13937(13) 0.18451(17) 0.0355(16) Uani 1 2 d S . .
H5A H 0.3715 0.1285 0.2047 0.043 Uiso 1 2 calc SR . .
N2 N 0.5000 0.28660(15) 0.21340(15) 0.0335(18) Uani 1 4 d S . .
C6 C 0.5000 0.3080(2) 0.1920(2) 0.056(3) Uani 1 4 d S . .
S1 S 0.5000 0.33923(7) 0.16077(7) 0.127(2) Uani 1 4 d S . .

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 0.0319(13) 0.0437(9) 0.0437(9) 0.0038(10) 0.000 0.000
N1 0.027(3) 0.0371(19) 0.0371(19) 0.002(2) -0.0011(16) -0.0011(16)
C1 0.025(5) 0.055(6) 0.038(5) 0.004(5) -0.010(4) 0.000(4)
C1' 0.032(5) 0.039(5) 0.046(6) -0.003(5) -0.004(4) -0.005(4)
C2 0.039(5) 0.028(5) 0.056(6) 0.005(4) -0.009(5) -0.007(4)
C2' 0.033(5) 0.050(6) 0.044(6) -0.002(5) -0.004(4) -0.006(5)
C3 0.034(4) 0.037(2) 0.037(2) 0.006(3) -0.002(2) -0.002(2)
C4 0.030(4) 0.037(2) 0.037(2) 0.004(3) -0.002(2) -0.002(2)
C5 0.038(2) 0.038(2) 0.030(3) 0.008(2) -0.008(2) 0.000(3)
N2 0.028(4) 0.036(3) 0.036(3) 0.008(4) 0.000 0.000
C6 0.045(7) 0.062(5) 0.062(5) 0.014(7) 0.000 0.000
S1 0.159(5) 0.111(3) 0.111(3) 0.076(3) 0.000 0.000

_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 N2 1.938(8) . ?
Fe1 N2 1.938(8) 121_655 ?
Fe1 N1 1.998(5) 28 ?
Fe1 N1 1.998(5) 121_655 ?
Fe1 N1 1.998(5) . ?
Fe1 N1 1.998(5) 100_655 ?
N1 C1' 1.355(11) . ?
N1 C1' 1.355(11) 115 ?
N1 C1 1.370(10) . ?
N1 C1 1.370(10) 115 ?
C1 C2 1.389(13) . ?
C1 C1' 1.466(14) . ?
C1 C1 1.833(19) 115 ?
C1' C2' 1.413(13) . ?
C1' C1' 1.767(19) 115 ?
C1' C2 2.010(14) . ?
C2 C3 1.416(10) . ?
C2 C2' 1.461(14) . ?
C2 C2 1.970(19) 115 ?
C2' C3 1.379(11) . ?
C2' C2' 1.86(2) 115 ?
C3 C2' 1.379(11) 115 ?
C3 C2 1.416(10) 115 ?
C3 C4 1.480(9) . ?
C4 C5 1.387(4) 58 ?
C4 C5 1.387(4) . ?
C5 C4 1.387(4) 79 ?
N2 C6 1.134(14) . ?
C6 S1 1.653(13) . ?

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
N2 Fe1 N2 180.0(5) . 121_655 ?
N2 Fe1 N1 90.0 . 28 ?
N2 Fe1 N1 90.000(1) 121_655 28 ?
N2 Fe1 N1 90.000(1) . 121_655 ?
N2 Fe1 N1 90.000(1) 121_655 121_655 ?
N1 Fe1 N1 90.4(3) 28 121_655 ?
N2 Fe1 N1 90.000(1) . . ?
N2 Fe1 N1 90.000(1) 121_655 . ?
N1 Fe1 N1 89.6(3) 28 . ?
N1 Fe1 N1 180.0(4) 121_655 . ?
N2 Fe1 N1 90.0 . 100_655 ?
N2 Fe1 N1 90.0 121_655 100_655 ?
N1 Fe1 N1 180.0(4) 28 100_655 ?
N1 Fe1 N1 89.6(3) 121_655 100_655 ?
N1 Fe1 N1 90.4(3) . 100_655 ?
C1' N1 C1' 81.4(9) . 115 ?
C1' N1 C1 65.1(6) . . ?
C1' N1 C1 116.8(7) 115 . ?
C1' N1 C1 116.8(7) . 115 ?
C1' N1 C1 65.1(6) 115 115 ?
C1 N1 C1 84.0(9) . 115 ?
C1' N1 Fe1 123.5(5) . . ?
C1' N1 Fe1 123.5(5) 115 . ?
C1 N1 Fe1 119.7(5) . . ?
C1 N1 Fe1 119.7(5) 115 . ?
N1 C1 C2 123.2(9) . . ?
N1 C1 C1' 57.0(6) . . ?
C2 C1 C1' 89.5(8) . . ?
N1 C1 C1 48.0(4) . 115 ?
C2 C1 C1 92.8(6) . 115 ?
C1' C1 C1 88.7(5) . 115 ?
N1 C1' C2' 123.4(9) . . ?
N1 C1' C1 58.0(6) . . ?
C2' C1' C1 90.3(8) . . ?
N1 C1' C1' 49.3(4) . 115 ?
C2' C1' C1' 91.9(6) . 115 ?
C1 C1' C1' 91.3(5) . 115 ?
N1 C1' C2 90.2(6) . . ?
C2' C1' C2 46.6(6) . . ?
C1 C1' C2 43.7(5) . . ?
C1' C1' C2 92.9(4) 115 . ?
C1 C2 C3 118.7(8) . . ?
C1 C2 C2' 91.4(8) . . ?
C3 C2 C2' 57.3(6) . . ?
C1 C2 C2 87.2(6) . 115 ?
C3 C2 C2 45.9(5) . 115 ?
C2' C2 C2 87.8(6) . 115 ?
C1 C2 C1' 46.8(6) . . ?
C3 C2 C1' 87.2(6) . . ?
C2' C2 C1' 44.6(5) . . ?
C2 C2 C1' 87.1(4) 115 . ?
C3 C2' C1' 118.7(9) . . ?
C3 C2' C2 59.8(6) . . ?
C1' C2' C2 88.8(8) . . ?
C3 C2' C2' 47.6(5) . 115 ?
C1' C2' C2' 88.1(6) . 115 ?
C2 C2' C2' 92.2(6) . 115 ?
C2' C3 C2' 84.8(9) . 115 ?
C2' C3 C2 118.9(8) . 115 ?
C2' C3 C2 63.0(6) 115 115 ?
C2' C3 C2 63.0(6) . . ?
C2' C3 C2 118.9(8) 115 . ?
C2 C3 C2 88.1(9) 115 . ?
C2' C3 C4 122.1(6) . . ?
C2' C3 C4 122.1(6) 115 . ?
C2 C3 C4 119.0(5) 115 . ?
C2 C3 C4 119.0(5) . . ?
C5 C4 C5 119.1(6) 58 . ?
C5 C4 C3 120.5(3) 58 . ?
C5 C4 C3 120.5(3) . . ?
C4 C5 C4 120.9(6) 79 . ?
C6 N2 Fe1 180.0(8) . . ?
N2 C6 S1 180.0(11) . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        62.14
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.810
_refine_diff_density_min         -4.807
_refine_diff_density_rms         0.099
_database_code_depnum_ccdc_archive 'CCDC 908621'
#######################################################################
#
#                 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_2x(guest)
#TrackingRef 'crystaldata.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H20 Fe N6 Se2'
_chemical_formula_weight         678.29

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'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   Fm-3m

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

_cell_length_a                   37.4018(2)
_cell_length_b                   37.4018(2)
_cell_length_c                   37.4018(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     52321.2(5)
_cell_formula_units_Z            24
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             8064
_exptl_absorpt_coefficient_mu    2.420
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            44602
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_sigmaI/netI    0.0130
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.34
_diffrn_reflns_theta_max         69.86
_reflns_number_total             2475
_reflns_number_gt                2252
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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^)+(0.1240P)^2^+112.4551P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2475
_refine_ls_number_parameters     76
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0609
_refine_ls_wR_factor_ref         0.2089
_refine_ls_wR_factor_gt          0.2033
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_restrained_S_all      1.109
_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 0.0000 0.2500 0.2500 0.0309(3) Uani 1 8 d S . .
N1 N 0.03790(6) 0.22348(5) 0.27652(5) 0.0365(6) Uani 1 2 d S . .
C1 C 0.03851(11) 0.22077(13) 0.31249(11) 0.0396(9) Uani 0.50 1 d P . .
C2 C 0.06564(11) 0.20315(12) 0.33109(12) 0.0408(9) Uani 0.50 1 d P . .
C3 C 0.09338(8) 0.18735(6) 0.31265(6) 0.0392(7) Uani 1 2 d S . .
C4 C 0.09237(11) 0.18917(13) 0.27474(11) 0.0415(10) Uani 0.50 1 d P . .
C5 C 0.06484(11) 0.20665(13) 0.25806(12) 0.0413(10) Uani 0.50 1 d P . .
C6 C 0.12378(8) 0.16956(6) 0.33044(6) 0.0397(7) Uani 1 2 d S . .
C7 C 0.13892(6) 0.13892(6) 0.31562(8) 0.0412(7) Uani 1 2 d S . .
H7A H 0.1282 0.1282 0.2952 0.049 Uiso 1 2 calc SR . .
N2 N 0.0000 0.21326(6) 0.21326(6) 0.0350(7) Uani 1 4 d S . .
C8 C 0.0000 0.19152(11) 0.19152(11) 0.0570(12) Uani 1 4 d S . .
Se1 Se 0.0000 0.157764(15) 0.157764(15) 0.1251(6) Uani 1 4 d S . .

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 0.0210(4) 0.0359(4) 0.0359(4) -0.0032(3) 0.000 0.000
N1 0.0274(11) 0.0411(8) 0.0411(8) -0.0059(10) 0.0017(7) -0.0017(7)
C1 0.0266(18) 0.053(2) 0.039(2) -0.0042(18) -0.0011(16) 0.0024(16)
C2 0.035(2) 0.049(2) 0.038(2) -0.0017(18) 0.0005(16) 0.0037(17)
C3 0.0306(14) 0.0435(10) 0.0435(10) -0.0067(12) -0.0044(9) 0.0044(9)
C4 0.0323(19) 0.055(3) 0.037(2) -0.0074(18) -0.0045(16) 0.0109(18)
C5 0.030(2) 0.052(3) 0.042(2) -0.0053(19) 0.0044(17) 0.0030(18)
C6 0.0354(15) 0.0419(10) 0.0419(10) -0.0016(12) -0.0044(9) 0.0044(9)
C7 0.0416(10) 0.0416(10) 0.0402(15) -0.0060(9) -0.0060(9) 0.0032(13)
N2 0.0234(15) 0.0408(11) 0.0408(11) -0.0034(15) 0.000 0.000
C8 0.048(3) 0.0615(19) 0.0615(19) -0.010(3) 0.000 0.000
Se1 0.1521(10) 0.1116(6) 0.1116(6) -0.0732(7) 0.000 0.000

_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 N2 1.943(3) 121 ?
Fe1 N2 1.943(3) . ?
Fe1 N1 1.994(2) . ?
Fe1 N1 1.994(2) 28 ?
Fe1 N1 1.994(2) 100 ?
Fe1 N1 1.994(2) 121 ?
N1 C1 1.350(5) . ?
N1 C1 1.350(5) 138 ?
N1 C5 1.374(5) 138 ?
N1 C5 1.374(5) . ?
C1 C2 1.396(6) . ?
C1 C5 1.452(6) 138 ?
C1 C1 1.759(9) 138 ?
C1 C4 2.022(6) 138 ?
C2 C3 1.379(5) . ?
C2 C4 1.503(6) 138 ?
C2 C2 1.811(9) 138 ?
C2 C5 2.024(7) 138 ?
C3 C2 1.379(5) 138 ?
C3 C4 1.420(5) 138 ?
C3 C4 1.420(5) . ?
C3 C6 1.476(4) . ?
C4 C5 1.370(6) . ?
C4 C2 1.503(6) 138 ?
C4 C4 1.909(9) 138 ?
C4 C1 2.022(6) 138 ?
C5 C1 1.452(6) 138 ?
C5 C5 1.867(9) 138 ?
C5 C2 2.024(7) 138 ?
C6 C7 1.393(2) 35 ?
C6 C7 1.393(2) . ?
C7 C6 1.393(2) 56 ?
N2 C8 1.150(7) . ?
C8 Se1 1.786(6) . ?

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
N2 Fe1 N2 180.0(2) 121 . ?
N2 Fe1 N1 90.0 121 . ?
N2 Fe1 N1 90.0 . . ?
N2 Fe1 N1 90.0 121 28 ?
N2 Fe1 N1 90.0 . 28 ?
N1 Fe1 N1 89.40(14) . 28 ?
N2 Fe1 N1 90.0 121 100 ?
N2 Fe1 N1 90.0 . 100 ?
N1 Fe1 N1 90.60(14) . 100 ?
N1 Fe1 N1 180.0(2) 28 100 ?
N2 Fe1 N1 90.0 121 121 ?
N2 Fe1 N1 90.0 . 121 ?
N1 Fe1 N1 180.00(13) . 121 ?
N1 Fe1 N1 90.60(14) 28 121 ?
N1 Fe1 N1 89.40(14) 100 121 ?
C1 N1 C1 81.4(4) . 138 ?
C1 N1 C5 64.4(3) . 138 ?
C1 N1 C5 117.0(3) 138 138 ?
C1 N1 C5 117.0(3) . . ?
C1 N1 C5 64.4(3) 138 . ?
C5 N1 C5 85.6(4) 138 . ?
C1 N1 Fe1 123.1(2) . . ?
C1 N1 Fe1 123.1(2) 138 . ?
C5 N1 Fe1 120.0(2) 138 . ?
C5 N1 Fe1 120.0(2) . . ?
N1 C1 C2 123.0(4) . . ?
N1 C1 C5 58.6(3) . 138 ?
C2 C1 C5 90.6(3) . 138 ?
N1 C1 C1 49.3(2) . 138 ?
C2 C1 C1 91.1(3) . 138 ?
C5 C1 C1 92.1(2) 138 138 ?
N1 C1 C4 88.9(3) . 138 ?
C2 C1 C4 48.0(3) . 138 ?
C5 C1 C4 42.6(2) 138 138 ?
C1 C1 C4 92.12(17) 138 138 ?
C3 C2 C1 120.0(4) . . ?
C3 C2 C4 58.9(3) . 138 ?
C1 C2 C4 88.4(3) . 138 ?
C3 C2 C2 48.9(2) . 138 ?
C1 C2 C2 88.9(3) . 138 ?
C4 C2 C2 91.9(2) 138 138 ?
C3 C2 C5 88.2(3) . 138 ?
C1 C2 C5 45.8(3) . 138 ?
C4 C2 C5 42.6(2) 138 138 ?
C2 C2 C5 90.78(18) 138 138 ?
C2 C3 C2 82.1(4) 138 . ?
C2 C3 C4 117.3(3) 138 138 ?
C2 C3 C4 64.9(3) . 138 ?
C2 C3 C4 64.9(3) 138 . ?
C2 C3 C4 117.3(3) . . ?
C4 C3 C4 84.5(4) 138 . ?
C2 C3 C6 123.2(3) 138 . ?
C2 C3 C6 123.2(3) . . ?
C4 C3 C6 119.5(2) 138 . ?
C4 C3 C6 119.5(2) . . ?
C5 C4 C3 119.8(4) . . ?
C5 C4 C2 89.5(3) . 138 ?
C3 C4 C2 56.2(3) . 138 ?
C5 C4 C4 89.1(3) . 138 ?
C3 C4 C4 47.8(2) . 138 ?
C2 C4 C4 88.1(2) 138 138 ?
C5 C4 C1 45.9(3) . 138 ?
C3 C4 C1 86.7(3) . 138 ?
C2 C4 C1 43.6(2) 138 138 ?
C4 C4 C1 87.88(17) 138 138 ?
C4 C5 N1 122.8(4) . . ?
C4 C5 C1 91.5(4) . 138 ?
N1 C5 C1 57.0(3) . 138 ?
C4 C5 C5 90.9(3) . 138 ?
N1 C5 C5 47.2(2) . 138 ?
C1 C5 C5 87.9(2) 138 138 ?
C4 C5 C2 47.9(3) . 138 ?
N1 C5 C2 88.3(3) . 138 ?
C1 C5 C2 43.6(2) 138 138 ?
C5 C5 C2 89.22(18) 138 138 ?
C7 C6 C7 119.3(3) 35 . ?
C7 C6 C3 120.30(15) 35 . ?
C7 C6 C3 120.30(15) . . ?
C6 C7 C6 120.7(3) . 56 ?
C8 N2 Fe1 180.0(4) . . ?
N2 C8 Se1 180.0(5) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        69.86
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.985
_refine_diff_density_rms         0.057

#_eof
#End of Crystallographic Information File

_database_code_depnum_ccdc_archive 'CCDC 908622'