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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/. 
# 
# Audit and citation data items have may been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_added_by_encifer
_database_code_depnum_ccdc_archive 'CCDC 1029630'
_audit_update_record             
;
2014-10-17 deposited with the CCDC.
2014-11-30 downloaded from the CCDC.
;
_audit_creation_method           manual
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C8 H26 Fe3 N6 Se4'
_chemical_formula_weight         689.74

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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   C2221

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

_cell_length_a                   9.1399(15)
_cell_length_b                   18.122(3)
_cell_length_c                   11.5436(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1912.0(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.396
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1320
_exptl_absorpt_coefficient_mu    9.861
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5452
_exptl_absorpt_correction_T_max  0.9078
_exptl_absorpt_process_details   'SADABS v2.03 (Bruker, 2003)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX II CCD area-detector'
_diffrn_measurement_method       'profile data from ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17153
_diffrn_reflns_av_R_equivalents  0.1338
_diffrn_reflns_av_sigmaI/netI    0.1247
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.25
_diffrn_reflns_theta_max         33.11
_reflns_number_total             3541
_reflns_number_gt                2443
_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          Twin

_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)+(0.0343P)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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.37(2)
_refine_ls_number_reflns         3541
_refine_ls_number_parameters     97
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1054
_refine_ls_R_factor_gt           0.0553
_refine_ls_wR_factor_ref         0.1042
_refine_ls_wR_factor_gt          0.0876
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.010
_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
Se1 Se 0.03086(8) 0.39731(4) 0.52395(6) 0.01178(16) Uani 1 1 d . . .
Se2 Se 0.20409(8) 0.47386(4) 0.23366(6) 0.01225(16) Uani 1 1 d . . .
Fe1 Fe 0.01704(11) 0.48750(5) 0.37550(9) 0.0106(2) Uani 1 1 d . . .
Fe2 Fe 0.5000 0.68616(8) 0.2500 0.0116(3) Uani 1 2 d S . .
N2 N 0.6838(7) 0.6732(3) 0.3721(5) 0.0114(13) Uani 1 1 d . . .
H2 H 0.7430 0.6348 0.3466 0.014 Uiso 1 1 calc R . .
C2 C 0.6209(8) 0.6528(4) 0.4864(6) 0.0141(15) Uani 1 1 d . . .
H2A H 0.5704 0.6958 0.5213 0.017 Uiso 1 1 calc R . .
H2B H 0.6994 0.6367 0.5398 0.017 Uiso 1 1 calc R . .
N1 N 0.4029(7) 0.6112(4) 0.3788(5) 0.0212(15) Uani 1 1 d . . .
H1NA H 0.3250 0.6340 0.4145 0.025 Uiso 1 1 calc R . .
H1NB H 0.3690 0.5693 0.3426 0.025 Uiso 1 1 calc R . .
C3 C 0.7700(8) 0.7417(4) 0.3719(7) 0.0147(15) Uani 1 1 d . . .
H3A H 0.8658 0.7333 0.4096 0.018 Uiso 1 1 calc R . .
H3B H 0.7176 0.7808 0.4152 0.018 Uiso 1 1 calc R . .
N3 N 0.6502(7) 0.7761(4) 0.1916(6) 0.0196(16) Uani 1 1 d . . .
H2NA H 0.6591 0.7751 0.1123 0.024 Uiso 1 1 calc R . .
H2NB H 0.6127 0.8213 0.2127 0.024 Uiso 1 1 calc R . .
C4 C 0.7924(8) 0.7655(4) 0.2449(7) 0.0171(15) Uani 1 1 d . . .
H4A H 0.8491 0.8120 0.2419 0.021 Uiso 1 1 calc R . .
H4B H 0.8477 0.7271 0.2025 0.021 Uiso 1 1 calc R . .
C1 C 0.5139(8) 0.5909(4) 0.4664(6) 0.0162(15) Uani 1 1 d . . .
H1B H 0.5676 0.5465 0.4399 0.019 Uiso 1 1 calc R . .
H1D H 0.4645 0.5786 0.5402 0.019 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
Se1 0.0152(4) 0.0102(3) 0.0100(3) 0.0000(3) -0.0016(3) 0.0006(3)
Se2 0.0099(3) 0.0174(4) 0.0095(3) -0.0018(3) 0.0000(3) 0.0002(3)
Fe1 0.0118(5) 0.0116(5) 0.0085(4) -0.0002(4) -0.0009(4) 0.0001(4)
Fe2 0.0109(7) 0.0141(7) 0.0097(7) 0.000 -0.0026(6) 0.000
N2 0.015(3) 0.011(3) 0.008(3) -0.003(2) -0.001(2) -0.003(2)
C2 0.017(4) 0.015(4) 0.010(3) -0.001(3) -0.003(3) 0.000(3)
N1 0.018(3) 0.034(4) 0.011(3) 0.002(3) -0.003(3) -0.004(3)
C3 0.010(4) 0.017(4) 0.018(3) -0.003(3) 0.000(3) -0.001(3)
N3 0.015(3) 0.024(4) 0.020(4) 0.010(3) -0.004(3) 0.000(3)
C4 0.014(3) 0.021(4) 0.017(4) 0.000(3) -0.003(3) 0.000(3)
C1 0.011(3) 0.018(4) 0.019(4) 0.002(3) 0.003(3) 0.003(3)

_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
Se1 Fe1 2.3714(12) . ?
Se1 Fe1 2.3918(12) 3_566 ?
Se2 Fe1 2.3801(13) . ?
Se2 Fe1 2.3946(13) 4 ?
Fe1 Se1 2.3919(12) 3_566 ?
Fe1 Se2 2.3946(13) 4 ?
Fe1 Fe1 2.910(2) 3_566 ?
Fe1 Fe1 2.914(2) 4 ?
Fe2 N1 2.201(6) . ?
Fe2 N1 2.201(6) 4_655 ?
Fe2 N2 2.205(6) . ?
Fe2 N2 2.205(6) 4_655 ?
Fe2 N3 2.235(7) 4_655 ?
Fe2 N3 2.235(7) . ?
N2 C3 1.470(9) . ?
N2 C2 1.486(9) . ?
C2 C1 1.506(10) . ?
N1 C1 1.479(9) . ?
C3 C4 1.542(11) . ?
N3 C4 1.451(10) . ?

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
Fe1 Se1 Fe1 75.31(5) . 3_566 ?
Fe1 Se2 Fe1 75.23(5) . 4 ?
Se1 Fe1 Se2 112.79(5) . . ?
Se1 Fe1 Se1 104.36(4) . 3_566 ?
Se2 Fe1 Se1 112.74(5) . 3_566 ?
Se1 Fe1 Se2 110.74(5) . 4 ?
Se2 Fe1 Se2 103.51(5) . 4 ?
Se1 Fe1 Se2 112.95(5) 3_566 4 ?
Se1 Fe1 Fe1 52.66(4) . 3_566 ?
Se2 Fe1 Fe1 134.08(3) . 3_566 ?
Se1 Fe1 Fe1 52.03(3) 3_566 3_566 ?
Se2 Fe1 Fe1 122.40(3) 4 3_566 ?
Se1 Fe1 Fe1 136.40(3) . 4 ?
Se2 Fe1 Fe1 52.61(4) . 4 ?
Se1 Fe1 Fe1 119.22(3) 3_566 4 ?
Se2 Fe1 Fe1 52.16(4) 4 4 ?
Fe1 Fe1 Fe1 169.16(4) 3_566 4 ?
N1 Fe2 N1 103.8(4) . 4_655 ?
N1 Fe2 N2 79.0(2) . . ?
N1 Fe2 N2 93.4(2) 4_655 . ?
N1 Fe2 N2 93.4(2) . 4_655 ?
N1 Fe2 N2 79.0(2) 4_655 4_655 ?
N2 Fe2 N2 167.8(3) . 4_655 ?
N1 Fe2 N3 89.9(3) . 4_655 ?
N1 Fe2 N3 154.4(2) 4_655 4_655 ?
N2 Fe2 N3 110.6(2) . 4_655 ?
N2 Fe2 N3 78.6(2) 4_655 4_655 ?
N1 Fe2 N3 154.4(2) . . ?
N1 Fe2 N3 89.9(3) 4_655 . ?
N2 Fe2 N3 78.6(2) . . ?
N2 Fe2 N3 110.6(2) 4_655 . ?
N3 Fe2 N3 86.3(4) 4_655 . ?
C3 N2 C2 114.8(6) . . ?
C3 N2 Fe2 108.5(4) . . ?
C2 N2 Fe2 107.4(4) . . ?
N2 C2 C1 107.5(6) . . ?
C1 N1 Fe2 109.8(5) . . ?
N2 C3 C4 108.0(6) . . ?
C4 N3 Fe2 109.0(5) . . ?
N3 C4 C3 108.7(6) . . ?
N1 C1 C2 111.4(6) . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        33.11
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         1.291
_refine_diff_density_min         -1.347
_refine_diff_density_rms         0.292
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/. 
# 
# Audit and citation data items have may been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_added_by_encifer
_database_code_depnum_ccdc_archive 'CCDC 1029631'
_audit_update_record             
;
2014-10-17 deposited with the CCDC.
2014-11-30 downloaded from the CCDC.
;
_audit_creation_method           manual
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C6 H18 Fe3 N4 Se4'
_chemical_formula_weight         629.63

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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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                   9.0393(16)
_cell_length_b                   10.6303(19)
_cell_length_c                   16.641(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.652(3)
_cell_angle_gamma                90.00
_cell_volume                     1560.2(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.681
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1184
_exptl_absorpt_coefficient_mu    12.067
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1455
_exptl_absorpt_correction_T_max  0.8888
_exptl_absorpt_process_details   'SADABS v2.03 (Bruker, 2003)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX II CCD area-detector'
_diffrn_measurement_method       'profile data from ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5391
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0542
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.29
_diffrn_reflns_theta_max         32.00
_reflns_number_total             5391
_reflns_number_gt                4286
_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          Twin

_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)+(0.0342P)²+0.4104P] 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         5391
_refine_ls_number_parameters     155
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0361
_refine_ls_wR_factor_ref         0.0750
_refine_ls_wR_factor_gt          0.0678
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_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
Se1 Se 0.62839(5) 0.17891(4) 0.15460(3) 0.01174(9) Uani 1 1 d . . .
Se2 Se 0.36046(5) 0.46833(4) 0.15146(3) 0.01076(9) Uani 1 1 d . . .
Se3 Se 0.56931(5) 0.34921(4) 0.36083(3) 0.00959(8) Uani 1 1 d . . .
Se4 Se 0.26881(5) 0.13606(4) 0.23142(3) 0.00980(9) Uani 1 1 d . . .
Fe1 Fe 0.45944(7) 0.28628(5) 0.22138(4) 0.00965(12) Uani 1 1 d . . .
Fe2 Fe 0.49585(7) 0.03186(5) 0.21771(4) 0.00931(12) Uani 1 1 d . . .
Fe3 Fe 0.29990(7) 0.28146(5) 0.36516(4) 0.00946(12) Uani 1 1 d . . .
N1 N 0.0813(4) 0.2247(3) 0.4029(2) 0.0112(7) Uani 1 1 d . . .
N2 N 0.3596(4) 0.1103(3) 0.4352(2) 0.0115(7) Uani 1 1 d . . .
H2NB H 0.4334 0.0686 0.4153 0.014 Uiso 1 1 calc R . .
H2NA H 0.3996 0.1308 0.4893 0.014 Uiso 1 1 calc R . .
N3 N 0.3097(4) 0.3987(3) 0.4746(2) 0.0135(7) Uani 1 1 d . . .
H3NA H 0.3856 0.3698 0.5167 0.016 Uiso 1 1 calc R . .
H3NB H 0.3326 0.4801 0.4630 0.016 Uiso 1 1 calc R . .
N4 N 0.1281(4) 0.4014(3) 0.2897(2) 0.0126(7) Uani 1 1 d . . .
H4NA H 0.1176 0.4743 0.3177 0.015 Uiso 1 1 calc R . .
H4NB H 0.1572 0.4227 0.2418 0.015 Uiso 1 1 calc R . .
C1 C 0.2277(5) 0.0248(4) 0.4313(3) 0.0156(9) Uani 1 1 d . . .
H1B H 0.2263 -0.0045 0.4875 0.019 Uiso 1 1 calc R . .
H1A H 0.2401 -0.0499 0.3978 0.019 Uiso 1 1 calc R . .
C2 C 0.0772(5) 0.0878(4) 0.3942(3) 0.0196(10) Uani 1 1 d . . .
H2B H 0.0477 0.0663 0.3350 0.024 Uiso 1 1 calc R . .
H2A H -0.0015 0.0538 0.4213 0.024 Uiso 1 1 calc R . .
C3 C 0.1644(5) 0.3966(4) 0.5010(3) 0.0172(9) Uani 1 1 d . . .
H3B H 0.0930 0.4572 0.4679 0.021 Uiso 1 1 calc R . .
H3A H 0.1809 0.4216 0.5596 0.021 Uiso 1 1 calc R . .
C4 C 0.0984(6) 0.2658(5) 0.4898(3) 0.0201(10) Uani 1 1 d . . .
H4A H 0.1658 0.2066 0.5267 0.024 Uiso 1 1 calc R . .
H4B H -0.0018 0.2650 0.5047 0.024 Uiso 1 1 calc R . .
C5 C -0.0173(5) 0.3334(4) 0.2701(3) 0.0134(8) Uani 1 1 d . . .
H5A H -0.0107 0.2622 0.2327 0.016 Uiso 1 1 calc R . .
H5B H -0.0990 0.3904 0.2421 0.016 Uiso 1 1 calc R . .
C6 C -0.0529(5) 0.2847(5) 0.3497(3) 0.0182(10) Uani 1 1 d . . .
H6B H -0.0872 0.3554 0.3798 0.022 Uiso 1 1 calc R . .
H6A H -0.1365 0.2227 0.3366 0.022 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
Se1 0.0128(2) 0.01032(19) 0.0134(2) -0.00055(15) 0.00583(17) -0.00105(15)
Se2 0.0129(2) 0.01004(19) 0.00875(18) 0.00132(15) 0.00120(16) -0.00065(16)
Se3 0.00981(19) 0.00904(18) 0.00962(18) 0.00060(15) 0.00145(15) 0.00004(15)
Se4 0.01030(19) 0.00919(18) 0.01031(19) -0.00052(15) 0.00310(15) -0.00026(15)
Fe1 0.0115(3) 0.0077(3) 0.0098(3) 0.0002(2) 0.0026(2) -0.0003(2)
Fe2 0.0111(3) 0.0081(3) 0.0089(3) 0.0002(2) 0.0025(2) 0.0004(2)
Fe3 0.0090(3) 0.0096(3) 0.0095(3) -0.0002(2) 0.0016(2) 0.0006(2)
N1 0.0105(17) 0.0162(19) 0.0078(17) -0.0028(14) 0.0038(14) -0.0005(14)
N2 0.0131(18) 0.0139(17) 0.0084(16) -0.0004(13) 0.0042(14) 0.0021(14)
N3 0.0146(19) 0.0136(18) 0.0113(17) -0.0041(14) 0.0006(14) 0.0000(15)
N4 0.0124(18) 0.0131(17) 0.0139(18) -0.0008(14) 0.0062(14) -0.0005(14)
C1 0.025(2) 0.014(2) 0.0074(19) 0.0045(16) 0.0016(17) -0.0016(18)
C2 0.018(2) 0.021(2) 0.021(2) 0.001(2) 0.007(2) -0.0035(19)
C3 0.015(2) 0.023(2) 0.015(2) -0.0086(18) 0.0051(17) 0.0000(18)
C4 0.021(2) 0.028(3) 0.014(2) 0.0000(19) 0.0102(19) -0.002(2)
C5 0.010(2) 0.014(2) 0.015(2) 0.0007(16) 0.0013(17) 0.0005(16)
C6 0.014(2) 0.024(2) 0.016(2) 0.0043(19) 0.0028(18) 0.0013(18)

_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
Se1 Fe2 2.3523(8) . ?
Se1 Fe1 2.3693(8) . ?
Se2 Fe1 2.3332(8) . ?
Se2 Fe2 2.3758(8) 2_655 ?
Se3 Fe2 2.3425(8) 2_655 ?
Se3 Fe1 2.4102(8) . ?
Se3 Fe3 2.5556(8) . ?
Se4 Fe1 2.3819(8) . ?
Se4 Fe2 2.3866(8) . ?
Se4 Fe3 2.6733(8) . ?
Fe1 Fe2 2.7268(9) . ?
Fe1 Fe2 2.7976(9) 2_655 ?
Fe2 Se3 2.3426(8) 2_645 ?
Fe2 Se2 2.3758(8) 2_645 ?
Fe2 Fe1 2.7976(9) 2_645 ?
Fe3 N2 2.164(4) . ?
Fe3 N4 2.182(4) . ?
Fe3 N3 2.192(4) . ?
Fe3 N1 2.282(4) . ?
N1 C2 1.462(6) . ?
N1 C6 1.480(6) . ?
N1 C4 1.485(6) . ?
N2 C1 1.489(6) . ?
N3 C3 1.474(6) . ?
N4 C5 1.473(5) . ?
C1 C2 1.520(6) . ?
C3 C4 1.509(7) . ?
C5 C6 1.522(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
Fe2 Se1 Fe1 70.55(3) . . ?
Fe1 Se2 Fe2 72.89(3) . 2_655 ?
Fe2 Se3 Fe1 72.10(3) 2_655 . ?
Fe2 Se3 Fe3 97.16(2) 2_655 . ?
Fe1 Se3 Fe3 75.80(2) . . ?
Fe1 Se4 Fe2 69.76(3) . . ?
Fe1 Se4 Fe3 74.04(2) . . ?
Fe2 Se4 Fe3 114.34(3) . . ?
Se2 Fe1 Se1 112.45(3) . . ?
Se2 Fe1 Se4 112.75(3) . . ?
Se1 Fe1 Se4 105.10(3) . . ?
Se2 Fe1 Se3 106.38(3) . . ?
Se1 Fe1 Se3 114.41(3) . . ?
Se4 Fe1 Se3 105.69(3) . . ?
Se2 Fe1 Fe2 147.83(3) . . ?
Se1 Fe1 Fe2 54.43(2) . . ?
Se4 Fe1 Fe2 55.20(2) . . ?
Se3 Fe1 Fe2 105.70(3) . . ?
Se2 Fe1 Fe2 54.26(2) . 2_655 ?
Se1 Fe1 Fe2 124.24(3) . 2_655 ?
Se4 Fe1 Fe2 130.50(3) . 2_655 ?
Se3 Fe1 Fe2 52.828(19) . 2_655 ?
Fe2 Fe1 Fe2 157.68(3) . 2_655 ?
Se3 Fe2 Se1 113.09(3) 2_645 . ?
Se3 Fe2 Se2 107.21(3) 2_645 2_645 ?
Se1 Fe2 Se2 111.61(3) . 2_645 ?
Se3 Fe2 Se4 108.76(3) 2_645 . ?
Se1 Fe2 Se4 105.49(3) . . ?
Se2 Fe2 Se4 110.69(3) 2_645 . ?
Se3 Fe2 Fe1 144.86(3) 2_645 . ?
Se1 Fe2 Fe1 55.02(2) . . ?
Se2 Fe2 Fe1 107.81(3) 2_645 . ?
Se4 Fe2 Fe1 55.04(2) . . ?
Se3 Fe2 Fe1 55.07(2) 2_645 2_645 ?
Se1 Fe2 Fe1 137.27(3) . 2_645 ?
Se2 Fe2 Fe1 52.85(2) 2_645 2_645 ?
Se4 Fe2 Fe1 117.22(3) . 2_645 ?
Fe1 Fe2 Fe1 157.82(2) . 2_645 ?
N2 Fe3 N4 149.71(14) . . ?
N2 Fe3 N3 94.05(14) . . ?
N4 Fe3 N3 92.31(14) . . ?
N2 Fe3 N1 76.01(13) . . ?
N4 Fe3 N1 76.31(13) . . ?
N3 Fe3 N1 78.56(13) . . ?
N2 Fe3 Se3 97.19(10) . . ?
N4 Fe3 Se3 112.42(10) . . ?
N3 Fe3 Se3 89.87(10) . . ?
N1 Fe3 Se3 165.98(9) . . ?
N2 Fe3 Se4 86.02(10) . . ?
N4 Fe3 Se4 85.80(10) . . ?
N3 Fe3 Se4 176.28(10) . . ?
N1 Fe3 Se4 97.87(9) . . ?
Se3 Fe3 Se4 93.82(2) . . ?
C2 N1 C6 111.7(4) . . ?
C2 N1 C4 112.6(4) . . ?
C6 N1 C4 110.6(3) . . ?
C2 N1 Fe3 103.9(3) . . ?
C6 N1 Fe3 111.5(3) . . ?
C4 N1 Fe3 106.2(3) . . ?
C1 N2 Fe3 112.7(3) . . ?
C3 N3 Fe3 111.3(3) . . ?
C5 N4 Fe3 109.2(3) . . ?
N2 C1 C2 112.7(3) . . ?
N1 C2 C1 113.4(4) . . ?
N3 C3 C4 109.3(4) . . ?
N1 C4 C3 110.2(4) . . ?
N4 C5 C6 108.9(4) . . ?
N1 C6 C5 111.4(4) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        32.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.419
_refine_diff_density_min         -1.191
_refine_diff_density_rms         0.257
