# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_FO5928
_database_code_depnum_ccdc_archive 'CCDC 1519068'
_audit_update_record             
;
2016-11-24 deposited with the CCDC.
2017-02-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H10 Fe2 O6 Se2 Sn'
_chemical_formula_sum            'C10 H10 Fe2 O6 Se2 Sn'
_chemical_formula_weight         614.49

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.1082(2)
_cell_length_b                   9.9385(2)
_cell_length_c                   10.4292(2)
_cell_angle_alpha                64.181(1)
_cell_angle_beta                 84.863(1)
_cell_angle_gamma                88.364(2)
_cell_volume                     846.36(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    5909
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      27.10

_exptl_crystal_description       prism
_exptl_crystal_colour            red-brown
_exptl_crystal_size_max          0.098
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.078
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.411
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             576
_exptl_absorpt_coefficient_mu    7.473
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5626
_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            5909
_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_av_sigmaI/netI    0.0256
_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       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.18
_diffrn_reflns_theta_max         27.10
_reflns_number_total             3711
_reflns_number_gt                3589
_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+1.4402P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3711
_refine_ls_number_parameters     230
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0196
_refine_ls_R_factor_gt           0.0186
_refine_ls_wR_factor_ref         0.0433
_refine_ls_wR_factor_gt          0.0427
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.096
_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 0.82639(4) 0.75521(4) 0.60507(4) 0.01272(8) Uani 1 1 d . . .
Fe2 Fe 0.56302(3) 0.65261(4) 0.64260(4) 0.01253(7) Uani 1 1 d . . .
Se1 Se 0.69104(3) 0.64450(3) 0.83347(2) 0.01410(6) Uani 1 1 d . . .
Se2 Se 0.76778(2) 0.55083(3) 0.55761(2) 0.01300(6) Uani 1 1 d . . .
Sn1 Sn 0.823237(17) 0.273367(18) 0.910800(18) 0.01540(5) Uani 1 1 d . . .
O1 O 1.1289(2) 0.6767(3) 0.6844(3) 0.0379(5) Uani 1 1 d . . .
O2 O 0.7877(2) 1.0372(2) 0.6301(3) 0.0337(5) Uani 1 1 d . . .
O3 O 0.8754(2) 0.9191(2) 0.2931(2) 0.0323(5) Uani 1 1 d . . .
O4 O 0.3951(2) 0.8939(2) 0.6737(2) 0.0321(5) Uani 1 1 d . . .
O5 O 0.4747(2) 0.7725(2) 0.3492(2) 0.0292(5) Uani 1 1 d . . .
O6 O 0.3573(2) 0.3984(2) 0.7960(2) 0.0275(4) Uani 1 1 d . . .
C1 C 0.7484(5) 0.4461(4) 0.9692(3) 0.0380(8) Uani 1 1 d . . .
H1A H 0.818(5) 0.470(5) 1.017(5) 0.063(14) Uiso 1 1 d . . .
H1B H 0.676(5) 0.410(5) 1.036(5) 0.058(13) Uiso 1 1 d . . .
C2 C 0.8615(3) 0.3661(3) 0.6829(3) 0.0192(5) Uani 1 1 d . . .
H2B H 0.958(4) 0.386(3) 0.654(3) 0.020(8) Uiso 1 1 d . . .
H2A H 0.829(3) 0.296(3) 0.653(3) 0.020(8) Uiso 1 1 d . . .
C3 C 1.0318(3) 0.2023(4) 0.9950(4) 0.0292(7) Uani 1 1 d . . .
H3A H 1.066(7) 0.117(7) 0.980(7) 0.11(2) Uiso 1 1 d . . .
H3C H 1.097(5) 0.289(5) 0.953(5) 0.063(13) Uiso 1 1 d . . .
H3B H 1.030(5) 0.166(6) 1.093(6) 0.080(16) Uiso 1 1 d . . .
C4 C 0.6589(4) 0.1024(4) 0.9827(4) 0.0332(7) Uani 1 1 d . . .
H4C H 0.569(5) 0.139(5) 0.968(5) 0.055(12) Uiso 1 1 d . . .
H4B H 0.659(4) 0.043(5) 1.080(5) 0.057(12) Uiso 1 1 d . . .
H4A H 0.673(5) 0.043(5) 0.929(5) 0.065(14) Uiso 1 1 d . . .
C5 C 1.0123(3) 0.7088(3) 0.6528(3) 0.0203(5) Uani 1 1 d . . .
C6 C 0.8024(3) 0.9267(3) 0.6215(3) 0.0208(5) Uani 1 1 d . . .
C7 C 0.8566(3) 0.8557(3) 0.4145(3) 0.0205(5) Uani 1 1 d . . .
C8 C 0.4593(3) 0.7985(3) 0.6637(3) 0.0200(5) Uani 1 1 d . . .
C9 C 0.5094(3) 0.7233(3) 0.4626(3) 0.0184(5) Uani 1 1 d . . .
C10 C 0.4367(3) 0.4968(3) 0.7347(3) 0.0187(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 C6 1.791(3) . ?
Fe1 C7 1.793(3) . ?
Fe1 C5 1.799(3) . ?
Fe1 Se2 2.3750(4) . ?
Fe1 Se1 2.3818(4) . ?
Fe1 Fe2 2.5634(5) . ?
Fe2 C8 1.791(3) . ?
Fe2 C10 1.803(3) . ?
Fe2 C9 1.803(3) . ?
Fe2 Se1 2.3663(4) . ?
Fe2 Se2 2.3800(4) . ?
Se1 C1 1.951(3) . ?
Se2 C2 1.956(3) . ?
Sn1 C4 2.127(3) . ?
Sn1 C1 2.134(3) . ?
Sn1 C3 2.136(3) . ?
Sn1 C2 2.141(3) . ?
O1 C5 1.135(3) . ?
O2 C6 1.143(3) . ?
O3 C7 1.141(3) . ?
O4 C8 1.138(3) . ?
O5 C9 1.137(3) . ?
O6 C10 1.141(3) . ?
C1 H1A 0.94(5) . ?
C1 H1B 0.88(4) . ?
C2 H2B 0.90(3) . ?
C2 H2A 0.94(3) . ?
C3 H3A 0.97(6) . ?
C3 H3C 0.97(5) . ?
C3 H3B 0.92(5) . ?
C4 H4C 0.89(4) . ?
C4 H4B 0.93(5) . ?
C4 H4A 0.98(5) . ?

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
C6 Fe1 C7 90.89(12) . . ?
C6 Fe1 C5 101.35(12) . . ?
C7 Fe1 C5 100.94(12) . . ?
C6 Fe1 Se2 158.60(8) . . ?
C7 Fe1 Se2 84.57(9) . . ?
C5 Fe1 Se2 100.04(9) . . ?
C6 Fe1 Se1 85.02(9) . . ?
C7 Fe1 Se1 157.71(8) . . ?
C5 Fe1 Se1 101.34(8) . . ?
Se2 Fe1 Se1 91.289(14) . . ?
C6 Fe1 Fe2 103.69(8) . . ?
C7 Fe1 Fe2 103.13(8) . . ?
C5 Fe1 Fe2 144.69(8) . . ?
Se2 Fe1 Fe2 57.473(12) . . ?
Se1 Fe1 Fe2 57.032(12) . . ?
C8 Fe2 C10 100.68(12) . . ?
C8 Fe2 C9 88.96(12) . . ?
C10 Fe2 C9 101.01(12) . . ?
C8 Fe2 Se1 84.93(8) . . ?
C10 Fe2 Se1 101.26(8) . . ?
C9 Fe2 Se1 157.63(8) . . ?
C8 Fe2 Se2 155.06(9) . . ?
C10 Fe2 Se2 104.22(8) . . ?
C9 Fe2 Se2 84.98(8) . . ?
Se1 Fe2 Se2 91.548(14) . . ?
C8 Fe2 Fe1 100.94(8) . . ?
C10 Fe2 Fe1 147.91(8) . . ?
C9 Fe2 Fe1 102.81(8) . . ?
Se1 Fe2 Fe1 57.618(12) . . ?
Se2 Fe2 Fe1 57.283(12) . . ?
C1 Se1 Fe2 115.69(12) . . ?
C1 Se1 Fe1 118.02(11) . . ?
Fe2 Se1 Fe1 65.350(13) . . ?
C2 Se2 Fe1 112.06(8) . . ?
C2 Se2 Fe2 121.79(8) . . ?
Fe1 Se2 Fe2 65.245(13) . . ?
C4 Sn1 C1 109.26(17) . . ?
C4 Sn1 C3 114.96(13) . . ?
C1 Sn1 C3 107.18(15) . . ?
C4 Sn1 C2 109.57(12) . . ?
C1 Sn1 C2 108.82(11) . . ?
C3 Sn1 C2 106.87(12) . . ?
Se1 C1 Sn1 124.13(16) . . ?
Se1 C1 H1A 102(3) . . ?
Sn1 C1 H1A 112(3) . . ?
Se1 C1 H1B 107(3) . . ?
Sn1 C1 H1B 108(3) . . ?
H1A C1 H1B 101(4) . . ?
Se2 C2 Sn1 121.86(13) . . ?
Se2 C2 H2B 102.8(19) . . ?
Sn1 C2 H2B 111(2) . . ?
Se2 C2 H2A 102.8(19) . . ?
Sn1 C2 H2A 108.1(19) . . ?
H2B C2 H2A 109(3) . . ?
Sn1 C3 H3A 111(4) . . ?
Sn1 C3 H3C 107(3) . . ?
H3A C3 H3C 115(4) . . ?
Sn1 C3 H3B 115(3) . . ?
H3A C3 H3B 101(4) . . ?
H3C C3 H3B 107(4) . . ?
Sn1 C4 H4C 112(3) . . ?
Sn1 C4 H4B 111(3) . . ?
H4C C4 H4B 106(4) . . ?
Sn1 C4 H4A 110(3) . . ?
H4C C4 H4A 105(4) . . ?
H4B C4 H4A 111(4) . . ?
O1 C5 Fe1 178.6(3) . . ?
O2 C6 Fe1 179.1(3) . . ?
O3 C7 Fe1 179.7(3) . . ?
O4 C8 Fe2 178.2(3) . . ?
O5 C9 Fe2 177.6(2) . . ?
O6 C10 Fe2 178.4(2) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        27.10
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.758
_refine_diff_density_rms         0.089
####################################################################### 
# 
# 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_FO5635
_database_code_depnum_ccdc_archive 'CCDC 1519067'
_audit_update_record             
;
2016-11-24 deposited with the CCDC.
2017-02-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C9 H8 Fe2 O6 Se2 Sn'
_chemical_formula_sum            'C9 H8 Fe2 O6 Se2 Sn'
_chemical_formula_weight         600.46

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'
Sn Sn -0.6537 1.4246 '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 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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                   7.5890(2)
_cell_length_b                   11.1312(2)
_cell_length_c                   19.3376(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.731(1)
_cell_angle_gamma                90
_cell_volume                     1604.97(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    12633
_cell_measurement_theta_min      2.12
_cell_measurement_theta_max      27.55

_exptl_crystal_description       prism
_exptl_crystal_colour            red-brown
_exptl_crystal_size_max          0.042
_exptl_crystal_size_mid          0.038
_exptl_crystal_size_min          0.022
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.485
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1120
_exptl_absorpt_coefficient_mu    7.879
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5246
_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            12633
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0255
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.12
_diffrn_reflns_theta_max         27.55
_reflns_number_total             3690
_reflns_number_gt                3458
_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)+(0.0139P)²+1.9121P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3690
_refine_ls_number_parameters     191
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0240
_refine_ls_R_factor_gt           0.0211
_refine_ls_wR_factor_ref         0.0480
_refine_ls_wR_factor_gt          0.0462
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_restrained_S_all      1.110
_refine_ls_shift/su_max          0.007
_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 0.16878(5) 0.23675(3) 0.427576(19) 0.02010(8) Uani 1 1 d . . .
Se2 Se 0.42651(3) 0.36382(2) 0.448182(12) 0.01878(6) Uani 1 1 d . . .
Fe2 Fe 0.45040(5) 0.18539(3) 0.380233(18) 0.01926(8) Uani 1 1 d . . .
Sn1 Sn 0.34672(3) 0.526144(17) 0.353427(9) 0.02305(6) Uani 1 1 d . . .
Se1 Se 0.18066(4) 0.24631(2) 0.305473(13) 0.02203(7) Uani 1 1 d . . .
O1 O -0.1132(3) 0.4098(2) 0.44342(12) 0.0372(5) Uani 1 1 d . . .
O2 O 0.2914(3) 0.1585(2) 0.57357(11) 0.0378(5) Uani 1 1 d . . .
O3 O -0.0434(3) 0.0183(2) 0.39201(12) 0.0403(6) Uani 1 1 d . . .
O4 O 0.6944(3) 0.09644(19) 0.50555(11) 0.0340(5) Uani 1 1 d . . .
O5 O 0.3576(4) -0.0593(2) 0.33085(12) 0.0402(6) Uani 1 1 d . . .
O6 O 0.7092(3) 0.2453(2) 0.28974(12) 0.0398(6) Uani 1 1 d . . .
C1 C 0.2082(5) 0.4112(3) 0.27229(15) 0.0324(7) Uani 1 1 d . . .
H1A H 0.266(5) 0.406(3) 0.235(2) 0.038(10) Uiso 1 1 d . . .
H1B H 0.090(6) 0.439(4) 0.258(2) 0.052(12) Uiso 1 1 d . . .
C2 C 0.1679(5) 0.6568(3) 0.38251(16) 0.0337(7) Uani 1 1 d . . .
H2A H 0.1480 0.7207 0.3471 0.050 Uiso 1 1 calc R . .
H2B H 0.2203 0.6911 0.4284 0.050 Uiso 1 1 calc R . .
H2C H 0.0532 0.6184 0.3854 0.050 Uiso 1 1 calc R . .
C3 C 0.6009(4) 0.5895(3) 0.33720(16) 0.0333(7) Uani 1 1 d . . .
H3A H 0.5864 0.6686 0.3146 0.050 Uiso 1 1 calc R . .
H3B H 0.6504 0.5330 0.3069 0.050 Uiso 1 1 calc R . .
H3C H 0.6829 0.5961 0.3826 0.050 Uiso 1 1 calc R . .
C4 C -0.0045(4) 0.3426(3) 0.43732(15) 0.0276(6) Uani 1 1 d . . .
C5 C 0.2399(4) 0.1893(3) 0.51704(15) 0.0273(6) Uani 1 1 d . . .
C6 C 0.0385(4) 0.1037(3) 0.40583(15) 0.0288(6) Uani 1 1 d . . .
C7 C 0.6002(4) 0.1312(2) 0.45678(14) 0.0246(6) Uani 1 1 d . . .
C8 C 0.3946(4) 0.0360(3) 0.35006(14) 0.0277(6) Uani 1 1 d . . .
C9 C 0.6101(4) 0.2236(3) 0.32575(14) 0.0252(6) 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 C6 1.786(3) . ?
Fe1 C5 1.793(3) . ?
Fe1 C4 1.802(3) . ?
Fe1 Se1 2.3820(4) . ?
Fe1 Se2 2.3864(4) . ?
Fe1 Fe2 2.5419(6) . ?
Se2 Fe2 2.4068(4) . ?
Se2 Sn1 2.5644(3) . ?
Fe2 C8 1.787(3) . ?
Fe2 C7 1.795(3) . ?
Fe2 C9 1.799(3) . ?
Fe2 Se1 2.3745(5) . ?
Sn1 C3 2.132(3) . ?
Sn1 C2 2.135(3) . ?
Sn1 C1 2.142(3) . ?
Se1 C1 1.968(3) . ?
O1 C4 1.136(4) . ?
O2 C5 1.143(4) . ?
O3 C6 1.141(4) . ?
O4 C7 1.140(3) . ?
O5 C8 1.141(4) . ?
O6 C9 1.142(4) . ?
C1 H1A 0.92(4) . ?
C1 H1B 0.94(4) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 Fe1 C5 92.14(13) . . ?
C6 Fe1 C4 100.59(14) . . ?
C5 Fe1 C4 100.73(13) . . ?
C6 Fe1 Se1 85.71(9) . . ?
C5 Fe1 Se1 155.42(10) . . ?
C4 Fe1 Se1 103.74(9) . . ?
C6 Fe1 Se2 158.59(10) . . ?
C5 Fe1 Se2 85.59(9) . . ?
C4 Fe1 Se2 100.75(9) . . ?
Se1 Fe1 Se2 87.586(15) . . ?
C6 Fe1 Fe2 101.21(10) . . ?
C5 Fe1 Fe2 99.14(10) . . ?
C4 Fe1 Fe2 149.76(10) . . ?
Se1 Fe1 Fe2 57.553(13) . . ?
Se2 Fe1 Fe2 58.364(14) . . ?
Fe1 Se2 Fe2 64.052(14) . . ?
Fe1 Se2 Sn1 102.777(13) . . ?
Fe2 Se2 Sn1 102.893(13) . . ?
C8 Fe2 C7 91.83(13) . . ?
C8 Fe2 C9 99.99(13) . . ?
C7 Fe2 C9 99.80(13) . . ?
C8 Fe2 Se1 86.67(9) . . ?
C7 Fe2 Se1 160.07(9) . . ?
C9 Fe2 Se1 100.03(9) . . ?
C8 Fe2 Se2 155.34(10) . . ?
C7 Fe2 Se2 85.84(9) . . ?
C9 Fe2 Se2 104.60(9) . . ?
Se1 Fe2 Se2 87.287(15) . . ?
C8 Fe2 Fe1 99.37(10) . . ?
C7 Fe2 Fe1 102.97(9) . . ?
C9 Fe2 Fe1 149.44(9) . . ?
Se1 Fe2 Fe1 57.840(14) . . ?
Se2 Fe2 Fe1 57.584(13) . . ?
C3 Sn1 C2 116.78(13) . . ?
C3 Sn1 C1 115.09(14) . . ?
C2 Sn1 C1 110.50(14) . . ?
C3 Sn1 Se2 103.81(8) . . ?
C2 Sn1 Se2 111.64(9) . . ?
C1 Sn1 Se2 96.95(8) . . ?
C1 Se1 Fe2 109.46(10) . . ?
C1 Se1 Fe1 113.00(9) . . ?
Fe2 Se1 Fe1 64.608(15) . . ?
Se1 C1 Sn1 112.67(13) . . ?
Se1 C1 H1A 107(2) . . ?
Sn1 C1 H1A 112(2) . . ?
Se1 C1 H1B 104(3) . . ?
Sn1 C1 H1B 109(2) . . ?
H1A C1 H1B 111(3) . . ?
Sn1 C2 H2A 109.5 . . ?
Sn1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Sn1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Sn1 C3 H3A 109.5 . . ?
Sn1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Sn1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O1 C4 Fe1 179.7(3) . . ?
O2 C5 Fe1 177.5(3) . . ?
O3 C6 Fe1 179.4(3) . . ?
O4 C7 Fe2 179.5(3) . . ?
O5 C8 Fe2 179.5(3) . . ?
O6 C9 Fe2 177.9(3) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.55
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.482
_refine_diff_density_min         -0.675
_refine_diff_density_rms         0.097
