# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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/access/V1 
# 
# Audit and citation data items may have 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_FO5392
_database_code_depnum_ccdc_archive 'CCDC 1038704'
_audit_update_record             
;
2015-09-29 deposited with the CCDC.
2015-09-30 downloaded from the CCDC.
;
_publcif_datablock.id            {e3706b0c-53e4-48ce-a426-300811854616}

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H8 Fe2 O6 Se2'
_chemical_formula_sum            'C10 H8 Fe2 O6 Se2'
_chemical_formula_weight         493.78

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'
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'
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   'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'

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

_cell_length_a                   8.8367(2)
_cell_length_b                   9.9431(2)
_cell_length_c                   17.1843(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1509.88(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    10608
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      27.43

_exptl_crystal_description       prism
_exptl_crystal_colour            red-brown
_exptl_crystal_size_max          0.048
_exptl_crystal_size_mid          0.042
_exptl_crystal_size_min          0.034
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.172
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             944
_exptl_absorpt_coefficient_mu    6.759
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5107
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'

_exptl_special_details           ?

_diffrn_ambient_temperature      133(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  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10608
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_unetI/netI     0.0173
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.37
_diffrn_reflns_theta_max         27.43
_reflns_number_total             1810
_reflns_number_gt                1744
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97

_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)+(0.0263P)²+3.2294P] 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         1810
_refine_ls_number_parameters     103
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0261
_refine_ls_R_factor_gt           0.0249
_refine_ls_wR_factor_ref         0.0622
_refine_ls_wR_factor_gt          0.0614
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.085
_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 0.64389(6) 0.7500 0.60095(3) 0.02227(13) Uani 1 2 d S . .
Fe2 Fe 0.90316(5) 0.7500 0.53776(3) 0.01648(12) Uani 1 2 d S . .
Se1 Se 0.71538(3) 0.58694(2) 0.506367(15) 0.01988(9) Uani 1 1 d . . .
O1 O 0.6945(3) 0.9631(3) 0.71620(16) 0.0637(9) Uani 1 1 d . . .
O2 O 0.3117(3) 0.7500 0.5936(2) 0.0436(8) Uani 1 2 d S . .
O3 O 1.1223(3) 0.7500 0.40845(17) 0.0341(7) Uani 1 2 d S . .
O4 O 1.0436(2) 0.9614(2) 0.63280(12) 0.0326(4) Uani 1 1 d . . .
C1 C 0.6189(3) 0.6238(3) 0.40529(16) 0.0273(6) Uani 1 1 d . . .
H1A H 0.6422 0.5476 0.3701 0.033 Uiso 1 1 calc R . .
H1B H 0.5080 0.6243 0.4133 0.033 Uiso 1 1 calc R . .
C2 C 0.6605(5) 0.7500 0.3643(2) 0.0315(9) Uani 1 2 d S . .
H2A H 0.7723 0.7500 0.3555 0.038 Uiso 1 2 calc SR . .
C3 C 0.5804(7) 0.7500 0.2840(3) 0.0460(12) Uani 1 2 d S . .
H3A H 0.6094 0.6712 0.2554 0.069 Uiso 1 1 d R . .
H3B H 0.4729 0.7500 0.2915 0.069 Uiso 1 2 d SR . .
C4 C 0.6728(3) 0.8797(4) 0.67149(18) 0.0382(7) Uani 1 1 d . . .
C5 C 0.4408(5) 0.7500 0.5955(3) 0.0293(8) Uani 1 2 d S . .
C6 C 1.0354(4) 0.7500 0.4569(2) 0.0228(7) Uani 1 2 d S . .
C7 C 0.9905(3) 0.8792(3) 0.59500(15) 0.0225(5) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C4 1.788(3) 7_575 ?
Fe1 C4 1.788(3) . ?
Fe1 C5 1.797(4) . ?
Fe1 Se1 2.3810(5) . ?
Fe1 Se1 2.3811(5) 7_575 ?
Fe1 Fe2 2.5353(7) . ?
Fe2 C7 1.792(3) . ?
Fe2 C7 1.792(3) 7_575 ?
Fe2 C6 1.816(4) . ?
Fe2 Se1 2.3818(4) 7_575 ?
Fe2 Se1 2.3819(4) . ?
Se1 C1 1.969(3) . ?
O1 C4 1.147(4) . ?
O2 C5 1.142(5) . ?
O3 C6 1.132(5) . ?
O4 C7 1.145(3) . ?
C1 C2 1.485(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C1 1.485(4) 7_575 ?
C2 C3 1.551(6) . ?
C2 H2A 1.0000 . ?
C3 H3A 0.9595 . ?
C3 H3B 0.9595 . ?

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
C4 Fe1 C4 92.3(2) 7_575 . ?
C4 Fe1 C5 100.24(14) 7_575 . ?
C4 Fe1 C5 100.24(14) . . ?
C4 Fe1 Se1 86.21(11) 7_575 . ?
C4 Fe1 Se1 156.33(10) . . ?
C5 Fe1 Se1 103.27(10) . . ?
C4 Fe1 Se1 156.33(10) 7_575 7_575 ?
C4 Fe1 Se1 86.21(11) . 7_575 ?
C5 Fe1 Se1 103.27(10) . 7_575 ?
Se1 Fe1 Se1 85.83(2) . 7_575 ?
C4 Fe1 Fe2 99.28(9) 7_575 . ?
C4 Fe1 Fe2 99.28(9) . . ?
C5 Fe1 Fe2 151.67(15) . . ?
Se1 Fe1 Fe2 57.854(14) . . ?
Se1 Fe1 Fe2 57.854(14) 7_575 . ?
C7 Fe2 C7 91.53(17) . 7_575 ?
C7 Fe2 C6 98.21(11) . . ?
C7 Fe2 C6 98.21(11) 7_575 . ?
C7 Fe2 Se1 86.37(8) . 7_575 ?
C7 Fe2 Se1 155.80(8) 7_575 7_575 ?
C6 Fe2 Se1 105.96(8) . 7_575 ?
C7 Fe2 Se1 155.80(8) . . ?
C7 Fe2 Se1 86.37(8) 7_575 . ?
C6 Fe2 Se1 105.96(8) . . ?
Se1 Fe2 Se1 85.796(19) 7_575 . ?
C7 Fe2 Fe1 98.87(8) . . ?
C7 Fe2 Fe1 98.87(8) 7_575 . ?
C6 Fe2 Fe1 155.42(12) . . ?
Se1 Fe2 Fe1 57.824(14) 7_575 . ?
Se1 Fe2 Fe1 57.823(14) . . ?
C1 Se1 Fe1 111.14(9) . . ?
C1 Se1 Fe2 112.00(8) . . ?
Fe1 Se1 Fe2 64.323(16) . . ?
C2 C1 Se1 117.9(2) . . ?
C2 C1 H1A 107.8 . . ?
Se1 C1 H1A 107.8 . . ?
C2 C1 H1B 107.8 . . ?
Se1 C1 H1B 107.8 . . ?
H1A C1 H1B 107.2 . . ?
C1 C2 C1 115.4(4) . 7_575 ?
C1 C2 C3 108.0(2) . . ?
C1 C2 C3 108.0(2) 7_575 . ?
C1 C2 H2A 108.4 . . ?
C1 C2 H2A 108.4 7_575 . ?
C3 C2 H2A 108.4 . . ?
C2 C3 H3A 109.6 . . ?
C2 C3 H3B 109.3 . . ?
H3A C3 H3B 109.5 . . ?
O1 C4 Fe1 178.5(3) . . ?
O2 C5 Fe1 178.7(4) . . ?
O3 C6 Fe2 177.4(3) . . ?
O4 C7 Fe2 178.4(2) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.43
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.776
_refine_diff_density_min         -0.670
_refine_diff_density_rms         0.091
####################################################################### 
# 
# 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/access/V1 
# 
# Audit and citation data items may have 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_FO5155
_database_code_depnum_ccdc_archive 'CCDC 1038705'
_audit_update_record             
;
2015-09-29 deposited with the CCDC.
2015-09-30 downloaded from the CCDC.
;
_publcif_datablock.id            {2bec24e6-36d9-4f21-b3f7-a22290ec5fab}

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C11 H10 Fe2 O6 Se2'
_chemical_formula_sum            'C11 H10 Fe2 O6 Se2'
_chemical_formula_weight         507.81

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'
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'
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   'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'

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

_cell_length_a                   9.1208(4)
_cell_length_b                   10.1728(5)
_cell_length_c                   51.123(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4743.4(4)
_cell_formula_units_Z            12
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    10412
_cell_measurement_theta_min      2.04
_cell_measurement_theta_max      27.55

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.046
_exptl_crystal_size_mid          0.036
_exptl_crystal_size_min          0.028
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.133
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2928
_exptl_absorpt_coefficient_mu    6.458
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6252
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'

_exptl_special_details           ?

_diffrn_ambient_temperature      133(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  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10412
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -66
_diffrn_reflns_limit_l_max       64
_diffrn_reflns_theta_min         2.04
_diffrn_reflns_theta_max         27.55
_reflns_number_total             4469
_reflns_number_gt                3967
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97

_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)+(0.0000P)²+19.1845P] 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         4469
_refine_ls_number_parameters     325
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0365
_refine_ls_wR_factor_ref         0.0735
_refine_ls_wR_factor_gt          0.0698
_refine_ls_goodness_of_fit_ref   1.227
_refine_ls_restrained_S_all      1.227
_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
Fe1A Fe 0.57952(10) 0.2500 0.365078(17) 0.0181(2) Uani 1 2 d S . .
Fe2A Fe 0.83875(10) 0.2500 0.347618(17) 0.0179(2) Uani 1 2 d S . .
Se1A Se 0.66168(5) 0.40801(4) 0.333937(8) 0.01765(11) Uani 1 1 d . . .
O1A O 0.2558(5) 0.2500 0.36792(11) 0.0380(13) Uani 1 2 d S . .
O2A O 0.6385(4) 0.4538(4) 0.40396(7) 0.0411(10) Uani 1 1 d . . .
O3A O 0.9810(4) 0.4545(4) 0.37922(7) 0.0365(9) Uani 1 1 d . . .
O4A O 1.0358(6) 0.2500 0.30218(10) 0.0393(13) Uani 1 2 d S . .
C1A C 0.6125(5) 0.3732(4) 0.29699(8) 0.0220(10) Uani 1 1 d . . .
H1AA H 0.5537 0.4489 0.2908 0.026 Uiso 1 1 calc R . .
H1AB H 0.7058 0.3753 0.2871 0.026 Uiso 1 1 calc R . .
C2A C 0.5319(7) 0.2500 0.28851(12) 0.0175(13) Uani 1 2 d S . .
C3A C 0.3742(8) 0.2500 0.29819(13) 0.0277(16) Uani 1 2 d S . .
H3AA H 0.3733 0.2500 0.3170 0.042 Uiso 1 2 d SR . .
H3AB H 0.3249 0.3271 0.2919 0.042 Uiso 1 1 d R . .
C4A C 0.5312(8) 0.2500 0.25856(12) 0.0258(15) Uani 1 2 d S . .
H4AA H 0.6304 0.2500 0.2523 0.039 Uiso 1 2 d SR . .
H4AB H 0.4816 0.1729 0.2523 0.039 Uiso 1 1 d R . .
C5A C 0.3797(8) 0.2500 0.36577(13) 0.0237(15) Uani 1 2 d S . .
C6A C 0.6121(5) 0.3745(5) 0.38890(9) 0.0256(11) Uani 1 1 d . . .
C7A C 0.9257(5) 0.3757(5) 0.36662(9) 0.0262(11) Uani 1 1 d . . .
C8A C 0.9603(7) 0.2500 0.31977(13) 0.0262(15) Uani 1 2 d S . .
Fe1B Fe 1.32437(10) 0.7500 0.298904(17) 0.0177(2) Uani 1 2 d S . .
Fe2B Fe 1.07169(10) 0.7500 0.319441(17) 0.0176(2) Uani 1 2 d S . .
Se1B Se 1.25291(5) 0.90829(4) 0.330887(8) 0.01705(11) Uani 1 1 d . . .
O1B O 1.6457(6) 0.7500 0.29370(11) 0.0390(13) Uani 1 2 d S . .
O2B O 1.2564(4) 0.5467(4) 0.26021(7) 0.0383(9) Uani 1 1 d . . .
O3B O 0.9249(4) 0.5424(4) 0.28951(7) 0.0364(9) Uani 1 1 d . . .
O4B O 0.9000(5) 0.7500 0.36812(10) 0.0358(13) Uani 1 2 d S . .
C1B C 1.3103(5) 0.8746(4) 0.36752(8) 0.0193(9) Uani 1 1 d . . .
H1BA H 1.3707 0.9502 0.3732 0.023 Uiso 1 1 calc R . .
H1BB H 1.2194 0.8767 0.3781 0.023 Uiso 1 1 calc R . .
C2B C 1.3935(7) 0.7500 0.37530(12) 0.0186(13) Uani 1 2 d S . .
C3B C 1.5492(7) 0.7500 0.36454(13) 0.0210(14) Uani 1 2 d S . .
H3BA H 1.5459 0.7500 0.3458 0.031 Uiso 1 2 d SR . .
H3BB H 1.5999 0.8271 0.3705 0.031 Uiso 1 1 d R . .
C4B C 1.4008(7) 0.7500 0.40534(12) 0.0225(14) Uani 1 2 d S . .
H4BA H 1.4519 0.8271 0.4112 0.034 Uiso 1 1 d R . .
H4BB H 1.3032 0.7500 0.4124 0.034 Uiso 1 2 d SR . .
C5B C 1.5219(8) 0.7500 0.29630(13) 0.0260(15) Uani 1 2 d S . .
C6B C 1.2858(5) 0.6251(5) 0.27537(9) 0.0241(10) Uani 1 1 d . . .
C7B C 0.9807(5) 0.6234(5) 0.30122(9) 0.0243(10) Uani 1 1 d . . .
C8B C 0.9640(7) 0.7500 0.34910(13) 0.0244(15) Uani 1 2 d S . .
Fe1C Fe 0.40749(10) 0.2500 0.487923(17) 0.0175(2) Uani 1 2 d S . .
Fe2C Fe 0.16159(10) 0.2500 0.464437(17) 0.0200(2) Uani 1 2 d S . .
Se1C Se 0.22172(5) 0.09264(4) 0.497156(8) 0.01891(11) Uani 1 1 d . . .
O1C O 0.6293(5) 0.2500 0.52979(10) 0.0373(13) Uani 1 2 d S . .
O2C O 0.5483(4) 0.4580(4) 0.45732(7) 0.0393(9) Uani 1 1 d . . .
O3C O 0.2159(5) 0.0454(4) 0.42511(7) 0.0445(10) Uani 1 1 d . . .
O4C O -0.1605(6) 0.2500 0.46715(12) 0.0476(15) Uani 1 2 d S . .
C1C C 0.0994(5) 0.1263(5) 0.52845(9) 0.0268(11) Uani 1 1 d . . .
H1CA H -0.0041 0.1232 0.5227 0.032 Uiso 1 1 calc R . .
H1CB H 0.1139 0.0510 0.5404 0.032 Uiso 1 1 calc R . .
C2C C 0.1171(7) 0.2500 0.54462(12) 0.0195(13) Uani 1 2 d S . .
C3C C 0.2620(7) 0.2500 0.55979(12) 0.0249(15) Uani 1 2 d S . .
H3CA H 0.3426 0.2500 0.5477 0.037 Uiso 1 2 d SR . .
H3CB H 0.2671 0.3271 0.5706 0.037 Uiso 1 1 d R . .
C4C C -0.0088(8) 0.2500 0.56460(14) 0.0345(18) Uani 1 2 d S . .
H4CA H -0.1008 0.2500 0.5555 0.052 Uiso 1 2 d SR . .
H4CB H -0.0023 0.1729 0.5754 0.052 Uiso 1 1 d R . .
C5C C 0.5388(8) 0.2500 0.51439(12) 0.0248(15) Uani 1 2 d S . .
C6C C 0.4936(5) 0.3772(5) 0.46932(9) 0.0248(10) Uani 1 1 d . . .
C7C C 0.1924(5) 0.1238(5) 0.44032(9) 0.0274(11) Uani 1 1 d . . .
C8C C -0.0339(8) 0.2500 0.46596(14) 0.0281(16) Uani 1 2 d S . .


_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
Fe1A C6A 1.782(5) 7_565 ?
Fe1A C6A 1.782(5) . ?
Fe1A C5A 1.823(7) . ?
Fe1A Se1A 2.3832(8) . ?
Fe1A Se1A 2.3833(8) 7_565 ?
Fe1A Fe2A 2.5272(13) . ?
Fe2A C7A 1.791(5) . ?
Fe2A C7A 1.791(5) 7_565 ?
Fe2A C8A 1.804(7) . ?
Fe2A Se1A 2.3835(8) . ?
Fe2A Se1A 2.3835(8) 7_565 ?
Se1A C1A 1.974(4) . ?
O1A C5A 1.135(8) . ?
O2A C6A 1.140(6) . ?
O3A C7A 1.146(6) . ?
O4A C8A 1.133(8) . ?
C1A C2A 1.516(6) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C2A C1A 1.516(6) 7_565 ?
C2A C3A 1.521(9) . ?
C2A C4A 1.531(8) . ?
C3A H3AA 0.9601 . ?
C3A H3AB 0.9599 . ?
C4A H4AA 0.9601 . ?
C4A H4AB 0.9600 . ?
Fe1B C6B 1.785(5) 7_575 ?
Fe1B C6B 1.785(5) . ?
Fe1B C5B 1.807(7) . ?
Fe1B Se1B 2.3855(8) 7_575 ?
Fe1B Se1B 2.3856(8) . ?
Fe1B Fe2B 2.5326(13) . ?
Fe2B C7B 1.793(5) 7_575 ?
Fe2B C7B 1.793(5) . ?
Fe2B C8B 1.806(7) . ?
Fe2B Se1B 2.3805(8) 7_575 ?
Fe2B Se1B 2.3806(8) . ?
Se1B C1B 1.975(4) . ?
O1B C5B 1.137(8) . ?
O2B C6B 1.143(6) . ?
O3B C7B 1.138(6) . ?
O4B C8B 1.134(8) . ?
C1B C2B 1.530(5) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C2B C3B 1.523(8) . ?
C2B C1B 1.530(5) 7_575 ?
C2B C4B 1.537(8) . ?
C3B H3BA 0.9600 . ?
C3B H3BB 0.9600 . ?
C4B H4BA 0.9599 . ?
C4B H4BB 0.9599 . ?
Fe1C C6C 1.788(5) . ?
Fe1C C6C 1.788(5) 7_565 ?
Fe1C C5C 1.807(7) . ?
Fe1C Se1C 2.3783(8) . ?
Fe1C Se1C 2.3783(8) 7_565 ?
Fe1C Fe2C 2.5440(13) . ?
Fe2C C8C 1.785(8) . ?
Fe2C C7C 1.802(5) 7_565 ?
Fe2C C7C 1.802(5) . ?
Fe2C Se1C 2.3793(8) . ?
Fe2C Se1C 2.3794(8) 7_565 ?
Se1C C1C 1.980(5) . ?
O1C C5C 1.140(8) . ?
O2C C6C 1.140(6) . ?
O3C C7C 1.134(6) . ?
O4C C8C 1.156(8) . ?
C1C C2C 1.514(6) . ?
C1C H1CA 0.9900 . ?
C1C H1CB 0.9900 . ?
C2C C1C 1.514(6) 7_565 ?
C2C C3C 1.533(9) . ?
C2C C4C 1.537(9) . ?
C3C H3CA 0.9601 . ?
C3C H3CB 0.9599 . ?
C4C H4CA 0.9600 . ?
C4C H4CB 0.9597 . ?

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
C6A Fe1A C6A 90.6(3) 7_565 . ?
C6A Fe1A C5A 98.8(2) 7_565 . ?
C6A Fe1A C5A 98.8(2) . . ?
C6A Fe1A Se1A 152.06(16) 7_565 . ?
C6A Fe1A Se1A 85.68(15) . . ?
C5A Fe1A Se1A 109.11(15) . . ?
C6A Fe1A Se1A 85.68(15) 7_565 7_565 ?
C6A Fe1A Se1A 152.06(16) . 7_565 ?
C5A Fe1A Se1A 109.11(15) . 7_565 ?
Se1A Fe1A Se1A 84.82(4) . 7_565 ?
C6A Fe1A Fe2A 94.90(16) 7_565 . ?
C6A Fe1A Fe2A 94.90(16) . . ?
C5A Fe1A Fe2A 160.4(2) . . ?
Se1A Fe1A Fe2A 57.99(2) . . ?
Se1A Fe1A Fe2A 57.99(2) 7_565 . ?
C7A Fe2A C7A 91.1(3) . 7_565 ?
C7A Fe2A C8A 99.0(2) . . ?
C7A Fe2A C8A 99.0(2) 7_565 . ?
C7A Fe2A Se1A 88.73(16) . . ?
C7A Fe2A Se1A 160.16(16) 7_565 . ?
C8A Fe2A Se1A 100.65(15) . . ?
C7A Fe2A Se1A 160.17(16) . 7_565 ?
C7A Fe2A Se1A 88.73(16) 7_565 7_565 ?
C8A Fe2A Se1A 100.65(15) . 7_565 ?
Se1A Fe2A Se1A 84.81(4) . 7_565 ?
C7A Fe2A Fe1A 102.87(16) . . ?
C7A Fe2A Fe1A 102.87(16) 7_565 . ?
C8A Fe2A Fe1A 148.6(2) . . ?
Se1A Fe2A Fe1A 57.98(3) . . ?
Se1A Fe2A Fe1A 57.98(3) 7_565 . ?
C1A Se1A Fe1A 116.55(13) . . ?
C1A Se1A Fe2A 108.29(14) . . ?
Fe1A Se1A Fe2A 64.04(3) . . ?
C2A C1A Se1A 122.1(3) . . ?
C2A C1A H1AA 106.8 . . ?
Se1A C1A H1AA 106.8 . . ?
C2A C1A H1AB 106.8 . . ?
Se1A C1A H1AB 106.8 . . ?
H1AA C1A H1AB 106.6 . . ?
C1A C2A C1A 111.5(5) 7_565 . ?
C1A C2A C3A 111.4(3) 7_565 . ?
C1A C2A C3A 111.4(3) . . ?
C1A C2A C4A 106.7(3) 7_565 . ?
C1A C2A C4A 106.7(3) . . ?
C3A C2A C4A 108.8(5) . . ?
C2A C3A H3AA 109.5 . . ?
C2A C3A H3AB 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
C2A C4A H4AA 109.3 . . ?
C2A C4A H4AB 109.6 . . ?
H4AA C4A H4AB 109.5 . . ?
O1A C5A Fe1A 175.5(6) . . ?
O2A C6A Fe1A 177.4(5) . . ?
O3A C7A Fe2A 178.6(4) . . ?
O4A C8A Fe2A 179.5(6) . . ?
C6B Fe1B C6B 90.8(3) 7_575 . ?
C6B Fe1B C5B 98.5(2) 7_575 . ?
C6B Fe1B C5B 98.5(2) . . ?
C6B Fe1B Se1B 152.69(16) 7_575 7_575 ?
C6B Fe1B Se1B 85.84(14) . 7_575 ?
C5B Fe1B Se1B 108.85(16) . 7_575 ?
C6B Fe1B Se1B 85.84(14) 7_575 . ?
C6B Fe1B Se1B 152.70(16) . . ?
C5B Fe1B Se1B 108.85(16) . . ?
Se1B Fe1B Se1B 84.91(4) 7_575 . ?
C6B Fe1B Fe2B 95.73(16) 7_575 . ?
C6B Fe1B Fe2B 95.73(16) . . ?
C5B Fe1B Fe2B 159.7(2) . . ?
Se1B Fe1B Fe2B 57.81(2) 7_575 . ?
Se1B Fe1B Fe2B 57.81(2) . . ?
C7B Fe2B C7B 91.8(3) 7_575 . ?
C7B Fe2B C8B 100.6(2) 7_575 . ?
C7B Fe2B C8B 100.6(2) . . ?
C7B Fe2B Se1B 159.20(16) 7_575 7_575 ?
C7B Fe2B Se1B 87.89(15) . 7_575 ?
C8B Fe2B Se1B 99.86(16) . 7_575 ?
C7B Fe2B Se1B 87.89(15) 7_575 . ?
C7B Fe2B Se1B 159.20(16) . . ?
C8B Fe2B Se1B 99.86(16) . . ?
Se1B Fe2B Se1B 85.13(4) 7_575 . ?
C7B Fe2B Fe1B 101.87(15) 7_575 . ?
C7B Fe2B Fe1B 101.87(15) . . ?
C8B Fe2B Fe1B 147.4(2) . . ?
Se1B Fe2B Fe1B 58.00(3) 7_575 . ?
Se1B Fe2B Fe1B 58.00(3) . . ?
C1B Se1B Fe2B 107.45(14) . . ?
C1B Se1B Fe1B 117.41(13) . . ?
Fe2B Se1B Fe1B 64.19(3) . . ?
C2B C1B Se1B 121.5(3) . . ?
C2B C1B H1BA 107.0 . . ?
Se1B C1B H1BA 107.0 . . ?
C2B C1B H1BB 107.0 . . ?
Se1B C1B H1BB 107.0 . . ?
H1BA C1B H1BB 106.7 . . ?
C3B C2B C1B 111.6(3) . 7_575 ?
C3B C2B C1B 111.6(3) . . ?
C1B C2B C1B 111.9(5) 7_575 . ?
C3B C2B C4B 108.7(5) . . ?
C1B C2B C4B 106.3(3) 7_575 . ?
C1B C2B C4B 106.3(3) . . ?
C2B C3B H3BA 109.4 . . ?
C2B C3B H3BB 109.5 . . ?
H3BA C3B H3BB 109.5 . . ?
C2B C4B H4BA 109.4 . . ?
C2B C4B H4BB 109.5 . . ?
H4BA C4B H4BB 109.5 . . ?
O1B C5B Fe1B 177.5(6) . . ?
O2B C6B Fe1B 177.7(5) . . ?
O3B C7B Fe2B 179.0(5) . . ?
O4B C8B Fe2B 178.0(6) . . ?
C6C Fe1C C6C 92.8(3) . 7_565 ?
C6C Fe1C C5C 96.2(2) . . ?
C6C Fe1C C5C 96.2(2) 7_565 . ?
C6C Fe1C Se1C 154.93(16) . . ?
C6C Fe1C Se1C 86.05(16) 7_565 . ?
C5C Fe1C Se1C 108.88(15) . . ?
C6C Fe1C Se1C 86.05(16) . 7_565 ?
C6C Fe1C Se1C 154.93(16) 7_565 7_565 ?
C5C Fe1C Se1C 108.88(15) . 7_565 ?
Se1C Fe1C Se1C 84.61(4) . 7_565 ?
C6C Fe1C Fe2C 97.83(16) . . ?
C6C Fe1C Fe2C 97.82(16) 7_565 . ?
C5C Fe1C Fe2C 159.7(2) . . ?
Se1C Fe1C Fe2C 57.69(3) . . ?
Se1C Fe1C Fe2C 57.70(3) 7_565 . ?
C8C Fe2C C7C 100.7(2) . 7_565 ?
C8C Fe2C C7C 100.7(2) . . ?
C7C Fe2C C7C 90.9(3) 7_565 . ?
C8C Fe2C Se1C 101.52(17) . . ?
C7C Fe2C Se1C 157.57(16) 7_565 . ?
C7C Fe2C Se1C 88.02(15) . . ?
C8C Fe2C Se1C 101.52(17) . 7_565 ?
C7C Fe2C Se1C 88.03(15) 7_565 7_565 ?
C7C Fe2C Se1C 157.57(16) . 7_565 ?
Se1C Fe2C Se1C 84.56(4) . 7_565 ?
C8C Fe2C Fe1C 149.3(2) . . ?
C7C Fe2C Fe1C 100.68(16) 7_565 . ?
C7C Fe2C Fe1C 100.68(16) . . ?
Se1C Fe2C Fe1C 57.65(2) . . ?
Se1C Fe2C Fe1C 57.65(2) 7_565 . ?
C1C Se1C Fe1C 116.44(14) . . ?
C1C Se1C Fe2C 108.77(15) . . ?
Fe1C Se1C Fe2C 64.65(3) . . ?
C2C C1C Se1C 121.7(4) . . ?
C2C C1C H1CA 106.9 . . ?
Se1C C1C H1CA 106.9 . . ?
C2C C1C H1CB 106.9 . . ?
Se1C C1C H1CB 106.9 . . ?
H1CA C1C H1CB 106.7 . . ?
C1C C2C C1C 112.4(6) 7_565 . ?
C1C C2C C3C 111.6(4) 7_565 . ?
C1C C2C C3C 111.6(3) . . ?
C1C C2C C4C 106.5(4) 7_565 . ?
C1C C2C C4C 106.5(4) . . ?
C3C C2C C4C 108.0(5) . . ?
C2C C3C H3CA 109.6 . . ?
C2C C3C H3CB 109.4 . . ?
H3CA C3C H3CB 109.5 . . ?
C2C C4C H4CA 109.3 . . ?
C2C C4C H4CB 109.6 . . ?
H4CA C4C H4CB 109.5 . . ?
O1C C5C Fe1C 175.2(6) . . ?
O2C C6C Fe1C 179.6(5) . . ?
O3C C7C Fe2C 178.0(5) . . ?
O4C C8C Fe2C 179.5(7) . . ?

_diffrn_measured_fraction_theta_max 0.774
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.851
_refine_diff_density_max         0.830
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.103

loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

loop_
_publcif_info_exptl_table_header_item
?
