# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2019

####################################################################### 
# 
# 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_FO5305
_database_code_depnum_ccdc_archive 'CCDC 1915755'
_audit_update_record             
;
2019-05-13 deposited with the CCDC.	2019-07-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C8 H14 O2 Se'
_chemical_formula_sum            'C8 H14 O2 Se'
_chemical_formula_weight         221.15

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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   '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                   15.0541(3)
_cell_length_b                   6.0040(1)
_cell_length_c                   9.8772(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.705(1)
_cell_angle_gamma                90
_cell_volume                     891.75(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    5346
_cell_measurement_theta_min      2.71
_cell_measurement_theta_max      27.52

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.097
_exptl_crystal_size_mid          0.086
_exptl_crystal_size_min          0.082
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             448
_exptl_absorpt_coefficient_mu    4.161
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5379
_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            5346
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_sigmaI/netI    0.0221
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.71
_diffrn_reflns_theta_max         27.52
_reflns_number_total             2033
_reflns_number_gt                1884
_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)+(0.0250P)²+1.2943P] 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         2033
_refine_ls_number_parameters     156
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0303
_refine_ls_wR_factor_ref         0.0717
_refine_ls_wR_factor_gt          0.0693
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_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
Se1 Se 0.446023(15) 0.21344(6) 0.11870(3) 0.04651(12) Uani 1 1 d . . .
O1 O 0.22251(9) 0.5010(2) -0.16140(13) 0.0214(3) Uani 1 1 d . . .
O2 O 0.14627(9) 0.4189(2) 0.03406(14) 0.0227(3) Uani 1 1 d . . .
C1 C 0.32607(16) 0.1879(4) 0.0315(2) 0.0312(5) Uani 1 1 d . . .
H1A H 0.2904(19) 0.083(5) 0.085(3) 0.044(8) Uiso 1 1 d . . .
H1B H 0.3278(19) 0.142(5) -0.058(3) 0.043(8) Uiso 1 1 d . . .
C2 C 0.30705(13) 0.4379(4) 0.0503(2) 0.0227(4) Uani 1 1 d . . .
C3 C 0.38961(15) 0.5058(5) 0.1378(2) 0.0361(6) Uani 1 1 d . . .
H3B H 0.4192(19) 0.615(5) 0.103(3) 0.036(7) Uiso 1 1 d . . .
H3A H 0.3759(19) 0.543(5) 0.230(3) 0.044(8) Uiso 1 1 d . . .
C4 C 0.30123(13) 0.5619(4) -0.0839(2) 0.0231(4) Uani 1 1 d . . .
H4B H 0.3500(15) 0.524(4) -0.140(2) 0.022(6) Uiso 1 1 d . . .
H4A H 0.3018(17) 0.722(4) -0.068(3) 0.026(6) Uiso 1 1 d . . .
C5 C 0.22134(13) 0.4796(4) 0.1209(2) 0.0234(4) Uani 1 1 d . . .
H5B H 0.2185(15) 0.388(4) 0.201(2) 0.022(6) Uiso 1 1 d . . .
H5A H 0.2182(16) 0.640(4) 0.149(2) 0.023(6) Uiso 1 1 d . . .
C6 C 0.14162(12) 0.5337(3) -0.0924(2) 0.0204(4) Uani 1 1 d . . .
C7 C 0.06997(14) 0.4196(4) -0.1787(2) 0.0281(4) Uani 1 1 d . . .
H7C H 0.0119(18) 0.446(4) -0.144(3) 0.030(7) Uiso 1 1 d . . .
H7B H 0.0700(16) 0.475(4) -0.269(3) 0.029(6) Uiso 1 1 d . . .
H7A H 0.080(2) 0.261(6) -0.184(3) 0.051(9) Uiso 1 1 d . . .
C8 C 0.12117(16) 0.7802(4) -0.0742(2) 0.0276(5) Uani 1 1 d . . .
H8C H 0.064(2) 0.794(5) -0.034(3) 0.039(7) Uiso 1 1 d . . .
H8B H 0.1121(18) 0.845(5) -0.163(3) 0.033(7) Uiso 1 1 d . . .
H8A H 0.1666(19) 0.862(5) -0.019(3) 0.037(7) Uiso 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
Se1 C3 1.963(3) . ?
Se1 C1 1.969(2) . ?
O1 C4 1.428(2) . ?
O1 C6 1.437(2) . ?
O2 C6 1.425(2) . ?
O2 C5 1.433(2) . ?
C1 C2 1.541(3) . ?
C1 H1A 0.99(3) . ?
C1 H1B 0.93(3) . ?
C2 C5 1.516(3) . ?
C2 C4 1.519(3) . ?
C2 C3 1.535(3) . ?
C3 H3B 0.87(3) . ?
C3 H3A 0.97(3) . ?
C4 H4B 0.97(2) . ?
C4 H4A 0.97(3) . ?
C5 H5B 0.96(2) . ?
C5 H5A 1.00(3) . ?
C6 C7 1.508(3) . ?
C6 C8 1.524(3) . ?
C7 H7C 0.97(3) . ?
C7 H7B 0.95(3) . ?
C7 H7A 0.96(3) . ?
C8 H8C 0.97(3) . ?
C8 H8B 0.97(3) . ?
C8 H8A 0.98(3) . ?

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
C3 Se1 C1 73.73(10) . . ?
C4 O1 C6 114.27(14) . . ?
C6 O2 C5 113.97(15) . . ?
C2 C1 Se1 92.49(14) . . ?
C2 C1 H1A 116.6(17) . . ?
Se1 C1 H1A 109.0(17) . . ?
C2 C1 H1B 115(2) . . ?
Se1 C1 H1B 111.9(18) . . ?
H1A C1 H1B 111(3) . . ?
C5 C2 C4 107.78(17) . . ?
C5 C2 C3 112.37(17) . . ?
C4 C2 C3 111.92(18) . . ?
C5 C2 C1 112.51(18) . . ?
C4 C2 C1 112.10(17) . . ?
C3 C2 C1 100.14(19) . . ?
C2 C3 Se1 92.91(15) . . ?
C2 C3 H3B 113.0(19) . . ?
Se1 C3 H3B 113.7(19) . . ?
C2 C3 H3A 112.9(17) . . ?
Se1 C3 H3A 114.2(18) . . ?
H3B C3 H3A 109(3) . . ?
O1 C4 C2 110.75(16) . . ?
O1 C4 H4B 105.3(14) . . ?
C2 C4 H4B 111.8(14) . . ?
O1 C4 H4A 109.8(16) . . ?
C2 C4 H4A 110.3(15) . . ?
H4B C4 H4A 109(2) . . ?
O2 C5 C2 110.29(16) . . ?
O2 C5 H5B 106.3(14) . . ?
C2 C5 H5B 110.7(14) . . ?
O2 C5 H5A 111.2(14) . . ?
C2 C5 H5A 109.6(14) . . ?
H5B C5 H5A 109(2) . . ?
O2 C6 O1 109.98(15) . . ?
O2 C6 C7 106.27(16) . . ?
O1 C6 C7 105.61(16) . . ?
O2 C6 C8 111.62(17) . . ?
O1 C6 C8 111.68(16) . . ?
C7 C6 C8 111.39(18) . . ?
C6 C7 H7C 111.1(15) . . ?
C6 C7 H7B 109.8(16) . . ?
H7C C7 H7B 108(2) . . ?
C6 C7 H7A 112(2) . . ?
H7C C7 H7A 109(3) . . ?
H7B C7 H7A 106(3) . . ?
C6 C8 H8C 108.6(17) . . ?
C6 C8 H8B 107.7(17) . . ?
H8C C8 H8B 104(2) . . ?
C6 C8 H8A 114.2(17) . . ?
H8C C8 H8A 110(2) . . ?
H8B C8 H8A 112(2) . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        27.52
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.760
_refine_diff_density_min         -0.983
_refine_diff_density_rms         0.063
####################################################################### 
# 
# 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_FO5308
_database_code_depnum_ccdc_archive 'CCDC 1915756'
_audit_update_record             
;
2019-05-13 deposited with the CCDC.	2019-07-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H14 Fe2 O8 S2'
_chemical_formula_sum            'C14 H14 Fe2 O8 S2'
_chemical_formula_weight         486.07

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           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                   11.9370(2)
_cell_length_b                   12.2072(2)
_cell_length_c                   13.9728(2)
_cell_angle_alpha                87.963(1)
_cell_angle_beta                 66.288(1)
_cell_angle_gamma                88.571(1)
_cell_volume                     1862.89(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    12900
_cell_measurement_theta_min      1.90
_cell_measurement_theta_max      27.47

_exptl_crystal_description       prism
_exptl_crystal_colour            red-brown
_exptl_crystal_size_max          0.092
_exptl_crystal_size_mid          0.084
_exptl_crystal_size_min          0.082
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.733
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             984
_exptl_absorpt_coefficient_mu    1.819
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6633
_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            12900
_diffrn_reflns_av_R_equivalents  0.0149
_diffrn_reflns_av_sigmaI/netI    0.0276
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.90
_diffrn_reflns_theta_max         27.47
_reflns_number_total             8450
_reflns_number_gt                7959
_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+2.1168P] 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         8450
_refine_ls_number_parameters     581
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0261
_refine_ls_wR_factor_ref         0.0586
_refine_ls_wR_factor_gt          0.0569
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_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
Fe1A Fe 0.10670(2) 0.20287(2) 0.081911(19) 0.01614(6) Uani 1 1 d . . .
Fe2A Fe -0.08236(2) 0.31449(2) 0.17397(2) 0.01672(6) Uani 1 1 d . . .
S1A S 0.01208(4) 0.21271(3) 0.25797(3) 0.01690(9) Uani 1 1 d . . .
S2A S -0.08020(4) 0.15707(4) 0.09324(3) 0.01658(9) Uani 1 1 d . . .
O1A O 0.00497(11) -0.11990(10) 0.32594(10) 0.0184(3) Uani 1 1 d . . .
O2A O -0.20122(11) -0.09834(10) 0.43875(9) 0.0172(2) Uani 1 1 d . . .
O3A O 0.26768(14) 0.00921(12) 0.01239(12) 0.0322(3) Uani 1 1 d . . .
O4A O 0.29035(14) 0.35108(12) 0.09578(13) 0.0331(3) Uani 1 1 d . . .
O5A O 0.14330(18) 0.29000(16) -0.12595(12) 0.0481(5) Uani 1 1 d . . .
O6A O 0.02245(16) 0.50826(12) 0.22481(12) 0.0347(4) Uani 1 1 d . . .
O7A O -0.13818(16) 0.44224(13) 0.01551(12) 0.0364(4) Uani 1 1 d . . .
O8A O -0.32799(14) 0.31633(13) 0.34339(12) 0.0347(4) Uani 1 1 d . . .
C1A C -0.09256(18) 0.10374(15) 0.33163(14) 0.0190(4) Uani 1 1 d . . .
H1AB H -0.0579(19) 0.0732(17) 0.3796(17) 0.019(5) Uiso 1 1 d . . .
H1AA H -0.168(2) 0.1418(18) 0.3741(17) 0.021(5) Uiso 1 1 d . . .
C2A C -0.12032(16) 0.01017(14) 0.27510(13) 0.0158(3) Uani 1 1 d . . .
C3A C -0.15875(18) 0.04666(15) 0.18653(15) 0.0194(4) Uani 1 1 d . . .
H3AB H -0.154(2) -0.0166(18) 0.1420(17) 0.022(5) Uiso 1 1 d . . .
H3AA H -0.239(2) 0.0706(18) 0.2134(17) 0.022(6) Uiso 1 1 d . . .
C4A C -0.01490(17) -0.07330(15) 0.23837(14) 0.0179(3) Uani 1 1 d . . .
H4AB H -0.0320(19) -0.1322(17) 0.1999(16) 0.018(5) Uiso 1 1 d . . .
H4AA H 0.063(2) -0.0380(18) 0.1933(17) 0.024(6) Uiso 1 1 d . . .
C5A C -0.22968(17) -0.05258(16) 0.35562(15) 0.0191(4) Uani 1 1 d . . .
H5AB H -0.2523(18) -0.1092(16) 0.3201(15) 0.012(5) Uiso 1 1 d . . .
H5AA H -0.300(2) -0.0035(18) 0.3885(17) 0.022(5) Uiso 1 1 d . . .
C6A C -0.09894(16) -0.17239(14) 0.40487(14) 0.0170(3) Uani 1 1 d . . .
C7A C -0.06564(18) -0.19149(18) 0.49747(15) 0.0229(4) Uani 1 1 d . . .
H7AC H 0.007(2) -0.2337(19) 0.4787(17) 0.023(6) Uiso 1 1 d . . .
H7AB H -0.129(2) -0.2297(18) 0.5542(18) 0.024(6) Uiso 1 1 d . . .
H7AA H -0.052(2) -0.124(2) 0.521(2) 0.037(7) Uiso 1 1 d . . .
C8A C -0.1287(2) -0.27878(17) 0.36761(17) 0.0275(4) Uani 1 1 d . . .
H8AC H -0.055(3) -0.329(2) 0.348(2) 0.048(8) Uiso 1 1 d . . .
H8AB H -0.148(2) -0.269(2) 0.307(2) 0.039(7) Uiso 1 1 d . . .
H8AA H -0.195(3) -0.312(2) 0.419(2) 0.041(7) Uiso 1 1 d . . .
C9A C 0.20300(18) 0.08241(16) 0.04233(14) 0.0216(4) Uani 1 1 d . . .
C10A C 0.22132(18) 0.29214(16) 0.08996(15) 0.0223(4) Uani 1 1 d . . .
C11A C 0.13141(19) 0.25635(18) -0.04529(16) 0.0282(4) Uani 1 1 d . . .
C12A C -0.01934(19) 0.43435(16) 0.20551(15) 0.0237(4) Uani 1 1 d . . .
C13A C -0.11560(19) 0.39127(16) 0.07544(15) 0.0239(4) Uani 1 1 d . . .
C14A C -0.23338(19) 0.31733(15) 0.27644(15) 0.0235(4) Uani 1 1 d . . .
Fe1B Fe 0.53633(2) 0.31770(2) -0.35092(2) 0.01748(6) Uani 1 1 d . . .
Fe2B Fe 0.65969(3) 0.36000(2) -0.24852(2) 0.01996(6) Uani 1 1 d . . .
S1B S 0.72675(4) 0.25465(4) -0.39056(3) 0.01694(9) Uani 1 1 d . . .
S2B S 0.50018(4) 0.24374(3) -0.18911(3) 0.01813(9) Uani 1 1 d . . .
O1B O 0.46531(11) -0.08121(10) -0.24478(10) 0.0194(3) Uani 1 1 d . . .
O2B O 0.60896(12) -0.12505(10) -0.17360(10) 0.0202(3) Uani 1 1 d . . .
O3B O 0.47311(15) 0.17883(14) -0.48941(12) 0.0370(4) Uani 1 1 d . . .
O4B O 0.63818(15) 0.50279(12) -0.49810(12) 0.0341(4) Uani 1 1 d . . .
O5B O 0.31057(16) 0.44715(14) -0.25295(15) 0.0502(5) Uani 1 1 d . . .
O6B O 0.82965(16) 0.53236(13) -0.37204(14) 0.0421(4) Uani 1 1 d . . .
O7B O 0.48649(17) 0.51306(13) -0.10211(14) 0.0452(4) Uani 1 1 d . . .
O8B O 0.80021(15) 0.27492(14) -0.12957(13) 0.0365(4) Uani 1 1 d . . .
C1B C 0.73758(16) 0.10879(15) -0.36155(14) 0.0174(3) Uani 1 1 d . . .
H1BB H 0.808(2) 0.1059(18) -0.3445(17) 0.022(5) Uiso 1 1 d . . .
H1BA H 0.761(2) 0.0737(17) -0.4260(17) 0.020(5) Uiso 1 1 d . . .
C2B C 0.63314(15) 0.04492(14) -0.27742(13) 0.0149(3) Uani 1 1 d . . .
C3B C 0.56230(18) 0.10757(14) -0.17817(14) 0.0179(3) Uani 1 1 d . . .
H3BB H 0.493(2) 0.0644(17) -0.1321(17) 0.019(5) Uiso 1 1 d . . .
H3BA H 0.6093(19) 0.1169(17) -0.1394(16) 0.017(5) Uiso 1 1 d . . .
C4B C 0.54568(17) -0.00416(15) -0.31967(14) 0.0175(3) Uani 1 1 d . . .
H4BA H 0.5910(19) -0.0371(16) -0.3867(16) 0.015(5) Uiso 1 1 d . . .
H4BB H 0.493(2) 0.0510(18) -0.3278(17) 0.020(5) Uiso 1 1 d . . .
C5B C 0.69585(17) -0.05389(15) -0.24758(15) 0.0187(4) Uani 1 1 d . . .
H5BB H 0.7481(19) -0.0929(17) -0.3116(17) 0.019(5) Uiso 1 1 d . . .
H5BA H 0.750(2) -0.0307(18) -0.2166(17) 0.022(5) Uiso 1 1 d . . .
C6B C 0.52482(17) -0.16833(14) -0.21148(15) 0.0191(4) Uani 1 1 d . . .
C7B C 0.58788(19) -0.24936(16) -0.29812(17) 0.0243(4) Uani 1 1 d . . .
H7BC H 0.644(2) -0.2135(19) -0.3625(19) 0.028(6) Uiso 1 1 d . . .
H7BB H 0.523(2) -0.288(2) -0.311(2) 0.040(7) Uiso 1 1 d . . .
H7BA H 0.634(3) -0.302(2) -0.273(2) 0.050(8) Uiso 1 1 d . . .
C8B C 0.4259(2) -0.22162(17) -0.11654(18) 0.0283(4) Uani 1 1 d . . .
H8BC H 0.368(3) -0.254(2) -0.134(2) 0.040(7) Uiso 1 1 d . . .
H8BB H 0.460(2) -0.276(2) -0.0883(18) 0.029(6) Uiso 1 1 d . . .
H8BA H 0.387(2) -0.169(2) -0.0674(19) 0.029(6) Uiso 1 1 d . . .
C9B C 0.49341(18) 0.23143(16) -0.43279(15) 0.0238(4) Uani 1 1 d . . .
C10B C 0.59904(17) 0.42958(16) -0.44227(15) 0.0228(4) Uani 1 1 d . . .
C11B C 0.3964(2) 0.39517(17) -0.29053(17) 0.0305(5) Uani 1 1 d . . .
C12B C 0.7645(2) 0.46547(17) -0.32428(17) 0.0289(4) Uani 1 1 d . . .
C13B C 0.5571(2) 0.45606(17) -0.15867(17) 0.0310(5) Uani 1 1 d . . .
C14B C 0.74649(19) 0.30928(16) -0.17496(16) 0.0260(4) 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
Fe1A C11A 1.783(2) . ?
Fe1A C9A 1.803(2) . ?
Fe1A C10A 1.8109(19) . ?
Fe1A S2A 2.2554(5) . ?
Fe1A S1A 2.2631(5) . ?
Fe1A Fe2A 2.4982(4) . ?
Fe2A C14A 1.796(2) . ?
Fe2A C13A 1.806(2) . ?
Fe2A C12A 1.808(2) . ?
Fe2A S1A 2.2546(5) . ?
Fe2A S2A 2.2570(5) . ?
S1A C1A 1.8277(18) . ?
S2A C3A 1.8303(18) . ?
O1A C4A 1.433(2) . ?
O1A C6A 1.433(2) . ?
O2A C5A 1.428(2) . ?
O2A C6A 1.429(2) . ?
O3A C9A 1.141(2) . ?
O4A C10A 1.136(2) . ?
O5A C11A 1.140(3) . ?
O6A C12A 1.133(2) . ?
O7A C13A 1.139(2) . ?
O8A C14A 1.141(2) . ?
C1A C2A 1.527(2) . ?
C1A H1AB 0.98(2) . ?
C1A H1AA 0.98(2) . ?
C2A C4A 1.529(3) . ?
C2A C3A 1.532(2) . ?
C2A C5A 1.538(2) . ?
C3A H3AB 0.99(2) . ?
C3A H3AA 0.93(2) . ?
C4A H4AB 0.98(2) . ?
C4A H4AA 0.99(2) . ?
C5A H5AB 0.97(2) . ?
C5A H5AA 0.98(2) . ?
C6A C7A 1.508(3) . ?
C6A C8A 1.518(3) . ?
C7A H7AC 0.94(2) . ?
C7A H7AB 0.96(2) . ?
C7A H7AA 0.94(3) . ?
C8A H8AC 1.01(3) . ?
C8A H8AB 0.96(3) . ?
C8A H8AA 0.91(3) . ?
Fe1B C10B 1.7926(19) . ?
Fe1B C11B 1.800(2) . ?
Fe1B C9B 1.807(2) . ?
Fe1B S1B 2.2352(5) . ?
Fe1B S2B 2.2809(5) . ?
Fe1B Fe2B 2.5034(4) . ?
Fe2B C13B 1.802(2) . ?
Fe2B C12B 1.806(2) . ?
Fe2B C14B 1.814(2) . ?
Fe2B S1B 2.2553(5) . ?
Fe2B S2B 2.2602(5) . ?
S1B C1B 1.8250(18) . ?
S2B C3B 1.8297(18) . ?
O1B C6B 1.430(2) . ?
O1B C4B 1.438(2) . ?
O2B C5B 1.421(2) . ?
O2B C6B 1.429(2) . ?
O3B C9B 1.138(3) . ?
O4B C10B 1.142(2) . ?
O5B C11B 1.135(3) . ?
O6B C12B 1.137(3) . ?
O7B C13B 1.137(3) . ?
O8B C14B 1.133(3) . ?
C1B C2B 1.533(2) . ?
C1B H1BB 0.96(2) . ?
C1B H1BA 0.94(2) . ?
C2B C3B 1.524(2) . ?
C2B C4B 1.533(2) . ?
C2B C5B 1.536(2) . ?
C3B H3BB 0.97(2) . ?
C3B H3BA 0.93(2) . ?
C4B H4BA 0.97(2) . ?
C4B H4BB 0.95(2) . ?
C5B H5BB 0.99(2) . ?
C5B H5BA 0.96(2) . ?
C6B C8B 1.515(3) . ?
C6B C7B 1.525(3) . ?
C7B H7BC 0.98(2) . ?
C7B H7BB 0.99(3) . ?
C7B H7BA 0.98(3) . ?
C8B H8BC 0.92(3) . ?
C8B H8BB 0.93(2) . ?
C8B H8BA 0.93(2) . ?

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
C11A Fe1A C9A 97.82(9) . . ?
C11A Fe1A C10A 91.51(9) . . ?
C9A Fe1A C10A 96.87(9) . . ?
C11A Fe1A S2A 85.62(7) . . ?
C9A Fe1A S2A 107.05(6) . . ?
C10A Fe1A S2A 156.08(6) . . ?
C11A Fe1A S1A 150.07(8) . . ?
C9A Fe1A S1A 112.07(6) . . ?
C10A Fe1A S1A 86.73(6) . . ?
S2A Fe1A S1A 84.106(18) . . ?
C11A Fe1A Fe2A 94.89(7) . . ?
C9A Fe1A Fe2A 158.28(6) . . ?
C10A Fe1A Fe2A 100.34(6) . . ?
S2A Fe1A Fe2A 56.413(14) . . ?
S1A Fe1A Fe2A 56.265(14) . . ?
C14A Fe2A C13A 97.98(9) . . ?
C14A Fe2A C12A 99.77(9) . . ?
C13A Fe2A C12A 91.31(9) . . ?
C14A Fe2A S1A 98.55(6) . . ?
C13A Fe2A S1A 163.37(7) . . ?
C12A Fe2A S1A 87.73(6) . . ?
C14A Fe2A S2A 102.95(6) . . ?
C13A Fe2A S2A 90.23(6) . . ?
C12A Fe2A S2A 156.78(7) . . ?
S1A Fe2A S2A 84.265(17) . . ?
C14A Fe2A Fe1A 146.31(6) . . ?
C13A Fe2A Fe1A 107.49(6) . . ?
C12A Fe2A Fe1A 101.28(7) . . ?
S1A Fe2A Fe1A 56.590(14) . . ?
S2A Fe2A Fe1A 56.352(14) . . ?
C1A S1A Fe2A 107.37(7) . . ?
C1A S1A Fe1A 118.94(6) . . ?
Fe2A S1A Fe1A 67.144(15) . . ?
C3A S2A Fe1A 117.05(6) . . ?
C3A S2A Fe2A 111.94(6) . . ?
Fe1A S2A Fe2A 67.234(15) . . ?
C4A O1A C6A 115.32(13) . . ?
C5A O2A C6A 113.78(13) . . ?
C2A C1A S1A 120.63(13) . . ?
C2A C1A H1AB 109.0(12) . . ?
S1A C1A H1AB 104.8(12) . . ?
C2A C1A H1AA 109.9(13) . . ?
S1A C1A H1AA 104.8(13) . . ?
H1AB C1A H1AA 107.0(17) . . ?
C1A C2A C4A 111.16(15) . . ?
C1A C2A C3A 114.72(15) . . ?
C4A C2A C3A 111.67(15) . . ?
C1A C2A C5A 107.42(14) . . ?
C4A C2A C5A 105.25(14) . . ?
C3A C2A C5A 105.93(14) . . ?
C2A C3A S2A 121.67(12) . . ?
C2A C3A H3AB 109.8(13) . . ?
S2A C3A H3AB 104.3(12) . . ?
C2A C3A H3AA 110.5(14) . . ?
S2A C3A H3AA 102.7(14) . . ?
H3AB C3A H3AA 106.9(18) . . ?
O1A C4A C2A 110.35(14) . . ?
O1A C4A H4AB 109.5(12) . . ?
C2A C4A H4AB 110.9(12) . . ?
O1A C4A H4AA 105.6(13) . . ?
C2A C4A H4AA 111.2(13) . . ?
H4AB C4A H4AA 109.3(17) . . ?
O2A C5A C2A 111.17(14) . . ?
O2A C5A H5AB 111.0(12) . . ?
C2A C5A H5AB 108.6(12) . . ?
O2A C5A H5AA 105.8(13) . . ?
C2A C5A H5AA 110.9(13) . . ?
H5AB C5A H5AA 109.3(17) . . ?
O2A C6A O1A 109.86(14) . . ?
O2A C6A C7A 105.87(14) . . ?
O1A C6A C7A 105.47(14) . . ?
O2A C6A C8A 111.82(15) . . ?
O1A C6A C8A 111.78(15) . . ?
C7A C6A C8A 111.69(16) . . ?
C6A C7A H7AC 110.7(14) . . ?
C6A C7A H7AB 111.5(13) . . ?
H7AC C7A H7AB 107.9(19) . . ?
C6A C7A H7AA 110.3(16) . . ?
H7AC C7A H7AA 107(2) . . ?
H7AB C7A H7AA 109(2) . . ?
C6A C8A H8AC 108.0(16) . . ?
C6A C8A H8AB 113.6(15) . . ?
H8AC C8A H8AB 108(2) . . ?
C6A C8A H8AA 110.8(17) . . ?
H8AC C8A H8AA 110(2) . . ?
H8AB C8A H8AA 106(2) . . ?
O3A C9A Fe1A 176.29(18) . . ?
O4A C10A Fe1A 177.61(18) . . ?
O5A C11A Fe1A 177.77(19) . . ?
O6A C12A Fe2A 178.52(19) . . ?
O7A C13A Fe2A 177.83(19) . . ?
O8A C14A Fe2A 177.57(19) . . ?
C10B Fe1B C11B 89.39(9) . . ?
C10B Fe1B C9B 98.66(9) . . ?
C11B Fe1B C9B 99.72(10) . . ?
C10B Fe1B S1B 88.64(6) . . ?
C11B Fe1B S1B 161.00(8) . . ?
C9B Fe1B S1B 99.26(7) . . ?
C10B Fe1B S2B 146.79(6) . . ?
C11B Fe1B S2B 87.40(7) . . ?
C9B Fe1B S2B 114.47(6) . . ?
S1B Fe1B S2B 83.951(18) . . ?
C10B Fe1B Fe2B 93.04(6) . . ?
C11B Fe1B Fe2B 104.76(8) . . ?
C9B Fe1B Fe2B 152.92(7) . . ?
S1B Fe1B Fe2B 56.499(14) . . ?
S2B Fe1B Fe2B 56.151(14) . . ?
C13B Fe2B C12B 93.30(10) . . ?
C13B Fe2B C14B 100.97(10) . . ?
C12B Fe2B C14B 97.52(9) . . ?
C13B Fe2B S1B 154.77(8) . . ?
C12B Fe2B S1B 89.29(7) . . ?
C14B Fe2B S1B 103.56(7) . . ?
C13B Fe2B S2B 85.81(7) . . ?
C12B Fe2B S2B 161.62(7) . . ?
C14B Fe2B S2B 100.68(6) . . ?
S1B Fe2B S2B 83.972(18) . . ?
C13B Fe2B Fe1B 99.55(8) . . ?
C12B Fe2B Fe1B 105.32(7) . . ?
C14B Fe2B Fe1B 148.17(6) . . ?
S1B Fe2B Fe1B 55.736(14) . . ?
S2B Fe2B Fe1B 56.941(14) . . ?
C1B S1B Fe1B 114.66(6) . . ?
C1B S1B Fe2B 114.14(6) . . ?
Fe1B S1B Fe2B 67.765(16) . . ?
C3B S2B Fe2B 106.87(6) . . ?
C3B S2B Fe1B 119.21(6) . . ?
Fe2B S2B Fe1B 66.908(15) . . ?
C6B O1B C4B 115.30(13) . . ?
C5B O2B C6B 112.87(14) . . ?
C2B C1B S1B 123.13(13) . . ?
C2B C1B H1BB 109.2(13) . . ?
S1B C1B H1BB 102.0(13) . . ?
C2B C1B H1BA 109.1(13) . . ?
S1B C1B H1BA 105.8(13) . . ?
H1BB C1B H1BA 106.3(18) . . ?
C3B C2B C1B 114.79(14) . . ?
C3B C2B C4B 110.77(15) . . ?
C1B C2B C4B 112.72(14) . . ?
C3B C2B C5B 107.66(14) . . ?
C1B C2B C5B 104.85(14) . . ?
C4B C2B C5B 105.29(14) . . ?
C2B C3B S2B 119.03(12) . . ?
C2B C3B H3BB 109.6(12) . . ?
S2B C3B H3BB 105.8(13) . . ?
C2B C3B H3BA 111.5(13) . . ?
S2B C3B H3BA 105.3(13) . . ?
H3BB C3B H3BA 104.6(17) . . ?
O1B C4B C2B 110.51(14) . . ?
O1B C4B H4BA 111.8(12) . . ?
C2B C4B H4BA 110.7(12) . . ?
O1B C4B H4BB 104.5(13) . . ?
C2B C4B H4BB 110.2(13) . . ?
H4BA C4B H4BB 108.9(18) . . ?
O2B C5B C2B 111.44(14) . . ?
O2B C5B H5BB 111.5(12) . . ?
C2B C5B H5BB 109.5(12) . . ?
O2B C5B H5BA 107.2(13) . . ?
C2B C5B H5BA 111.1(13) . . ?
H5BB C5B H5BA 106.0(18) . . ?
O2B C6B O1B 110.28(14) . . ?
O2B C6B C8B 105.06(16) . . ?
O1B C6B C8B 105.72(15) . . ?
O2B C6B C7B 111.32(15) . . ?
O1B C6B C7B 111.82(16) . . ?
C8B C6B C7B 112.30(16) . . ?
C6B C7B H7BC 112.4(14) . . ?
C6B C7B H7BB 107.6(15) . . ?
H7BC C7B H7BB 111(2) . . ?
C6B C7B H7BA 107.7(17) . . ?
H7BC C7B H7BA 109(2) . . ?
H7BB C7B H7BA 109(2) . . ?
C6B C8B H8BC 111.5(17) . . ?
C6B C8B H8BB 109.7(15) . . ?
H8BC C8B H8BB 107(2) . . ?
C6B C8B H8BA 109.4(15) . . ?
H8BC C8B H8BA 108(2) . . ?
H8BB C8B H8BA 110(2) . . ?
O3B C9B Fe1B 175.69(18) . . ?
O4B C10B Fe1B 178.04(19) . . ?
O5B C11B Fe1B 177.6(2) . . ?
O6B C12B Fe2B 179.4(2) . . ?
O7B C13B Fe2B 175.7(2) . . ?
O8B C14B Fe2B 178.22(18) . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.060
####################################################################### 
# 
# 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_FO5207
_database_code_depnum_ccdc_archive 'CCDC 1915758'
_audit_update_record             
;
2019-05-13 deposited with the CCDC.	2019-07-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H10 Fe2 O8 S Se'
_chemical_formula_sum            'C14 H10 Fe2 O8 S Se'
_chemical_formula_weight         528.94

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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   '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                   11.3209(4)
_cell_length_b                   12.9715(6)
_cell_length_c                   12.7430(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.542(2)
_cell_angle_gamma                90
_cell_volume                     1862.55(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    10319
_cell_measurement_theta_min      2.78
_cell_measurement_theta_max      27.48

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.106
_exptl_crystal_size_mid          0.096
_exptl_crystal_size_min          0.082
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.886
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1040
_exptl_absorpt_coefficient_mu    3.661
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6316
_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            10319
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_sigmaI/netI    0.0374
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.78
_diffrn_reflns_theta_max         27.48
_reflns_number_total             4245
_reflns_number_gt                3751
_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)+(0.0262P)²+5.0171P] 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         4245
_refine_ls_number_parameters     244
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0369
_refine_ls_wR_factor_ref         0.0910
_refine_ls_wR_factor_gt          0.0856
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_restrained_S_all      1.120
_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 0.20867(4) 0.13546(4) 0.64899(4) 0.01805(12) Uani 1 1 d . . .
Fe2 Fe 0.38401(4) 0.22867(4) 0.74119(3) 0.01643(12) Uani 1 1 d . A .
Se1 Se 0.1895(2) 0.24605(19) 0.79718(13) 0.0171(2) Uani 0.756(2) 1 d P A 1
S1A S 0.1962(19) 0.2410(16) 0.7837(13) 0.0171(2) Uani 0.244(2) 1 d P A 2
S1 S 0.2905(10) 0.2722(11) 0.5818(10) 0.0178(9) Uani 0.756(2) 1 d P A 1
Se1A Se 0.3064(13) 0.2762(14) 0.5712(13) 0.0178(9) Uani 0.244(2) 1 d P A 2
O1 O 0.1089(2) 0.59589(17) 0.56346(18) 0.0198(5) Uani 1 1 d . A .
O2 O 0.3012(2) 0.57979(17) 0.64971(18) 0.0192(5) Uani 1 1 d . A .
O3 O -0.0338(3) 0.1230(3) 0.5462(3) 0.0549(9) Uani 1 1 d . . .
O4 O 0.2018(3) -0.0416(2) 0.7920(2) 0.0337(6) Uani 1 1 d . . .
O5 O 0.3144(3) 0.0154(3) 0.4875(2) 0.0497(9) Uani 1 1 d . . .
O6 O 0.4359(2) 0.0750(2) 0.9094(2) 0.0350(7) Uani 1 1 d . A .
O7 O 0.5700(3) 0.1443(2) 0.6210(2) 0.0347(7) Uani 1 1 d . A .
O8 O 0.5357(3) 0.3953(2) 0.8345(3) 0.0476(9) Uani 1 1 d . A .
C1 C 0.1053(3) 0.3689(3) 0.7444(3) 0.0210(7) Uani 1 1 d . . .
C2 C 0.1596(3) 0.4412(2) 0.6676(2) 0.0160(6) Uani 1 1 d . A .
C3 C 0.1915(3) 0.3862(2) 0.5679(2) 0.0183(6) Uani 1 1 d . . .
C4 C 0.0637(3) 0.5214(2) 0.6326(3) 0.0180(6) Uani 1 1 d . . .
H4A H -0.0061 0.4863 0.5958 0.022 Uiso 1 1 calc R A .
H4B H 0.0378 0.5568 0.6953 0.022 Uiso 1 1 calc R . .
C5 C 0.2620(3) 0.5046(2) 0.7208(3) 0.0199(7) Uani 1 1 d . . .
H5A H 0.2358 0.5396 0.7836 0.024 Uiso 1 1 calc R A .
H5B H 0.3287 0.4582 0.7446 0.024 Uiso 1 1 calc R . .
C6 C 0.2116(3) 0.6506(2) 0.6083(3) 0.0190(6) Uani 1 1 d . . .
C7 C 0.1798(3) 0.7268(3) 0.6911(3) 0.0255(7) Uani 1 1 d . A .
H7A H 0.1469 0.6896 0.7487 0.038 Uiso 1 1 calc R . .
H7B H 0.1206 0.7756 0.6594 0.038 Uiso 1 1 calc R . .
H7C H 0.2511 0.7644 0.7189 0.038 Uiso 1 1 calc R . .
C8 C 0.2637(3) 0.7021(3) 0.5168(3) 0.0255(7) Uani 1 1 d . A .
H8A H 0.2853 0.6495 0.4669 0.038 Uiso 1 1 calc R . .
H8B H 0.3346 0.7412 0.5430 0.038 Uiso 1 1 calc R . .
H8C H 0.2050 0.7491 0.4812 0.038 Uiso 1 1 calc R . .
C9 C 0.0603(4) 0.1313(3) 0.5863(3) 0.0317(9) Uani 1 1 d . A .
C10 C 0.2036(3) 0.0271(3) 0.7361(3) 0.0234(7) Uani 1 1 d . A .
C11 C 0.2741(4) 0.0603(3) 0.5513(3) 0.0294(8) Uani 1 1 d . A .
C12 C 0.4166(3) 0.1361(3) 0.8460(3) 0.0233(7) Uani 1 1 d . . .
C13 C 0.4987(3) 0.1761(3) 0.6694(3) 0.0236(7) Uani 1 1 d . . .
C14 C 0.4735(3) 0.3325(3) 0.7986(3) 0.0280(8) 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 C9 1.790(4) . ?
Fe1 C10 1.796(4) . ?
Fe1 C11 1.797(4) . ?
Fe1 S1A 2.210(16) . ?
Fe1 S1 2.211(12) . ?
Fe1 Se1A 2.398(15) . ?
Fe1 Se1 2.3980(16) . ?
Fe1 Fe2 2.5163(7) . ?
Fe2 C13 1.793(4) . ?
Fe2 C14 1.798(4) . ?
Fe2 C12 1.807(4) . ?
Fe2 S1A 2.249(19) . ?
Fe2 S1 2.269(14) . ?
Fe2 Se1A 2.340(17) . ?
Fe2 Se1 2.390(2) . ?
Se1 C1 1.943(4) . ?
S1A C1 1.99(2) . ?
S1 C3 1.854(15) . ?
Se1A C3 1.929(18) . ?
O1 C6 1.433(4) . ?
O1 C4 1.434(4) . ?
O2 C5 1.431(4) . ?
O2 C6 1.431(4) . ?
O3 C9 1.141(5) . ?
O4 C10 1.142(4) . ?
O5 C11 1.131(5) . ?
O6 C12 1.138(4) . ?
O7 C13 1.140(4) . ?
O8 C14 1.142(5) . ?
C1 C2 1.527(4) . ?
C2 C5 1.525(4) . ?
C2 C3 1.530(4) . ?
C2 C4 1.539(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C8 1.512(5) . ?
C6 C7 1.515(5) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 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
C9 Fe1 C10 99.68(18) . . ?
C9 Fe1 C11 96.10(18) . . ?
C10 Fe1 C11 92.50(16) . . ?
C9 Fe1 S1A 103.8(6) . . ?
C10 Fe1 S1A 89.8(5) . . ?
C11 Fe1 S1A 159.3(6) . . ?
C9 Fe1 S1 105.2(4) . . ?
C10 Fe1 S1 155.1(4) . . ?
C11 Fe1 S1 87.2(3) . . ?
S1A Fe1 S1 82.2(6) . . ?
C9 Fe1 Se1A 106.8(4) . . ?
C10 Fe1 Se1A 153.5(4) . . ?
C11 Fe1 Se1A 83.6(4) . . ?
S1A Fe1 Se1A 85.2(7) . . ?
S1 Fe1 Se1A 3.8(7) . . ?
C9 Fe1 Se1 102.54(14) . . ?
C10 Fe1 Se1 88.31(12) . . ?
C11 Fe1 Se1 160.94(14) . . ?
S1A Fe1 Se1 2.1(6) . . ?
S1 Fe1 Se1 84.2(3) . . ?
Se1A Fe1 Se1 87.2(4) . . ?
C9 Fe1 Fe2 152.48(12) . . ?
C10 Fe1 Fe2 99.10(11) . . ?
C11 Fe1 Fe2 102.99(13) . . ?
S1A Fe1 Fe2 56.4(6) . . ?
S1 Fe1 Fe2 56.9(4) . . ?
Se1A Fe1 Fe2 56.8(4) . . ?
Se1 Fe1 Fe2 58.15(6) . . ?
C13 Fe2 C14 94.86(17) . . ?
C13 Fe2 C12 91.03(15) . . ?
C14 Fe2 C12 97.52(17) . . ?
C13 Fe2 S1A 153.8(5) . . ?
C14 Fe2 S1A 110.9(5) . . ?
C12 Fe2 S1A 90.0(5) . . ?
C13 Fe2 S1 86.4(3) . . ?
C14 Fe2 S1 111.9(4) . . ?
C12 Fe2 S1 150.5(4) . . ?
S1A Fe2 S1 80.1(5) . . ?
C13 Fe2 Se1A 81.6(4) . . ?
C14 Fe2 Se1A 109.0(5) . . ?
C12 Fe2 Se1A 152.9(5) . . ?
S1A Fe2 Se1A 85.7(6) . . ?
S1 Fe2 Se1A 5.7(5) . . ?
C13 Fe2 Se1 157.13(13) . . ?
C14 Fe2 Se1 107.90(13) . . ?
C12 Fe2 Se1 88.30(13) . . ?
S1A Fe2 Se1 3.7(5) . . ?
S1 Fe2 Se1 83.1(2) . . ?
Se1A Fe2 Se1 88.7(3) . . ?
C13 Fe2 Fe1 99.01(12) . . ?
C14 Fe2 Fe1 159.72(11) . . ?
C12 Fe2 Fe1 96.95(12) . . ?
S1A Fe2 Fe1 54.9(5) . . ?
S1 Fe2 Fe1 54.7(3) . . ?
Se1A Fe2 Fe1 59.0(4) . . ?
Se1 Fe2 Fe1 58.45(5) . . ?
C1 Se1 Fe2 114.16(14) . . ?
C1 Se1 Fe1 107.25(13) . . ?
Fe2 Se1 Fe1 63.40(4) . . ?
C1 S1A Fe1 113.0(9) . . ?
C1 S1A Fe2 118.5(10) . . ?
Fe1 S1A Fe2 68.7(5) . . ?
C3 S1 Fe1 113.9(5) . . ?
C3 S1 Fe2 120.6(6) . . ?
Fe1 S1 Fe2 68.3(4) . . ?
C3 Se1A Fe2 114.0(7) . . ?
C3 Se1A Fe1 103.6(5) . . ?
Fe2 Se1A Fe1 64.1(4) . . ?
C6 O1 C4 114.4(2) . . ?
C5 O2 C6 114.8(3) . . ?
C2 C1 Se1 120.7(2) . . ?
C2 C1 S1A 116.3(6) . . ?
Se1 C1 S1A 5.8(5) . . ?
C5 C2 C1 112.5(3) . . ?
C5 C2 C3 113.0(3) . . ?
C1 C2 C3 112.8(3) . . ?
C5 C2 C4 104.4(3) . . ?
C1 C2 C4 106.5(3) . . ?
C3 C2 C4 106.9(2) . . ?
C2 C3 S1 118.8(4) . . ?
C2 C3 Se1A 122.7(5) . . ?
S1 C3 Se1A 7.0(6) . . ?
O1 C4 C2 110.5(3) . . ?
O1 C4 H4A 109.6 . . ?
C2 C4 H4A 109.6 . . ?
O1 C4 H4B 109.6 . . ?
C2 C4 H4B 109.6 . . ?
H4A C4 H4B 108.1 . . ?
O2 C5 C2 110.8(2) . . ?
O2 C5 H5A 109.5 . . ?
C2 C5 H5A 109.5 . . ?
O2 C5 H5B 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 108.1 . . ?
O2 C6 O1 110.4(2) . . ?
O2 C6 C8 104.6(3) . . ?
O1 C6 C8 105.9(3) . . ?
O2 C6 C7 111.7(3) . . ?
O1 C6 C7 111.3(3) . . ?
C8 C6 C7 112.7(3) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O3 C9 Fe1 176.3(4) . . ?
O4 C10 Fe1 179.2(3) . . ?
O5 C11 Fe1 177.8(3) . . ?
O6 C12 Fe2 177.5(3) . . ?
O7 C13 Fe2 177.8(3) . . ?
O8 C14 Fe2 176.3(3) . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.029
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.103
####################################################################### 
# 
# 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_FO5307
_database_code_depnum_ccdc_archive 'CCDC 1915757'
_audit_update_record             
;
2019-05-13 deposited with the CCDC.	2019-07-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H14 Fe2 O8 Se2'
_chemical_formula_sum            'C14 H14 Fe2 O8 Se2'
_chemical_formula_weight         579.87

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           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                   11.3031(2)
_cell_length_b                   13.0682(2)
_cell_length_c                   12.8788(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.538(1)
_cell_angle_gamma                90
_cell_volume                     1893.46(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    13251
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      27.52

_exptl_crystal_description       prism
_exptl_crystal_colour            red-brown
_exptl_crystal_size_max          0.096
_exptl_crystal_size_mid          0.092
_exptl_crystal_size_min          0.082
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.034
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1128
_exptl_absorpt_coefficient_mu    5.414
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5217
_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            13251
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_sigmaI/netI    0.0244
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.23
_diffrn_reflns_theta_max         27.52
_reflns_number_total             4337
_reflns_number_gt                4060
_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)+(0.0173P)²+1.9353P] 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         4337
_refine_ls_number_parameters     291
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0240
_refine_ls_R_factor_gt           0.0214
_refine_ls_wR_factor_ref         0.0508
_refine_ls_wR_factor_gt          0.0493
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_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 0.29173(3) 0.37006(2) 0.35455(2) 0.01781(7) Uani 1 1 d . . .
Fe2 Fe 0.11542(2) 0.27737(2) 0.25946(2) 0.01478(7) Uani 1 1 d . . .
Se1 Se 0.200473(18) 0.227358(15) 0.427943(14) 0.01667(6) Uani 1 1 d . . .
Se2 Se 0.311846(17) 0.258785(15) 0.210332(14) 0.01526(5) Uani 1 1 d . . .
O1 O 0.39342(12) -0.09622(11) 0.43539(11) 0.0177(3) Uani 1 1 d . . .
O2 O 0.19930(12) -0.07626(11) 0.35420(11) 0.0183(3) Uani 1 1 d . . .
O3 O 0.53395(18) 0.37882(17) 0.4588(2) 0.0605(7) Uani 1 1 d . . .
O4 O 0.1843(2) 0.49082(16) 0.51231(15) 0.0545(6) Uani 1 1 d . . .
O5 O 0.30123(16) 0.54562(12) 0.21323(14) 0.0326(4) Uani 1 1 d . . .
O6 O -0.07669(15) 0.35598(15) 0.37419(13) 0.0355(4) Uani 1 1 d . . .
O7 O 0.06866(15) 0.43446(14) 0.09696(12) 0.0317(4) Uani 1 1 d . . .
O8 O -0.02910(17) 0.11135(14) 0.15893(17) 0.0475(5) Uani 1 1 d . . .
C1 C 0.31496(18) 0.11327(15) 0.43581(15) 0.0158(4) Uani 1 1 d . . .
H1B H 0.282(2) 0.0667(19) 0.4798(18) 0.018(6) Uiso 1 1 d . . .
H1A H 0.387(2) 0.1382(19) 0.4732(19) 0.022(6) Uiso 1 1 d . . .
C2 C 0.34280(16) 0.05946(15) 0.33593(14) 0.0143(4) Uani 1 1 d . . .
C3 C 0.39629(18) 0.13188(16) 0.26037(16) 0.0175(4) Uani 1 1 d . . .
H3B H 0.469(2) 0.1564(18) 0.2865(18) 0.018(6) Uiso 1 1 d . . .
H3A H 0.406(2) 0.096(2) 0.196(2) 0.025(6) Uiso 1 1 d . . .
C4 C 0.43825(17) -0.02239(15) 0.36747(16) 0.0166(4) Uani 1 1 d . . .
H4B H 0.462(2) -0.0544(18) 0.3019(18) 0.016(6) Uiso 1 1 d . . .
H4A H 0.5044(19) 0.0089(17) 0.4068(16) 0.010(5) Uiso 1 1 d . . .
C5 C 0.23700(18) -0.00065(15) 0.28440(16) 0.0173(4) Uani 1 1 d . . .
H5B H 0.167(2) 0.0424(18) 0.2675(17) 0.017(6) Uiso 1 1 d . . .
H5A H 0.255(2) -0.0324(18) 0.2190(18) 0.016(6) Uiso 1 1 d . . .
C6 C 0.28846(18) -0.14827(15) 0.39227(16) 0.0189(4) Uani 1 1 d . . .
C7 C 0.2384(2) -0.20105(18) 0.48267(19) 0.0255(5) Uani 1 1 d . . .
H7C H 0.164(3) -0.237(2) 0.457(2) 0.034(7) Uiso 1 1 d . . .
H7B H 0.218(3) -0.150(2) 0.534(2) 0.036(8) Uiso 1 1 d . . .
H7A H 0.296(3) -0.248(2) 0.514(2) 0.037(8) Uiso 1 1 d . . .
C8 C 0.3173(2) -0.22324(18) 0.30787(19) 0.0252(5) Uani 1 1 d . . .
H8C H 0.377(3) -0.269(2) 0.336(2) 0.040(8) Uiso 1 1 d . . .
H8B H 0.244(3) -0.261(2) 0.281(2) 0.035(8) Uiso 1 1 d . . .
H8A H 0.344(2) -0.190(2) 0.251(2) 0.033(7) Uiso 1 1 d . . .
C9 C 0.4397(2) 0.37277(18) 0.4182(2) 0.0334(6) Uani 1 1 d . . .
C10 C 0.2246(2) 0.44513(18) 0.44920(17) 0.0303(5) Uani 1 1 d . . .
C11 C 0.29836(19) 0.47674(17) 0.26807(17) 0.0233(4) Uani 1 1 d . . .
C12 C -0.0024(2) 0.32667(17) 0.32835(16) 0.0225(4) Uani 1 1 d . . .
C13 C 0.08641(18) 0.37195(17) 0.15782(16) 0.0210(4) Uani 1 1 d . . .
C14 C 0.0303(2) 0.17378(18) 0.19770(18) 0.0264(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 C10 1.789(2) . ?
Fe1 C9 1.790(3) . ?
Fe1 C11 1.790(2) . ?
Fe1 Se1 2.3714(4) . ?
Fe1 Se2 2.3869(3) . ?
Fe1 Fe2 2.5432(4) . ?
Fe2 C12 1.790(2) . ?
Fe2 C14 1.801(2) . ?
Fe2 C13 1.807(2) . ?
Fe2 Se1 2.3785(3) . ?
Fe2 Se2 2.3791(3) . ?
Se1 C1 1.9703(19) . ?
Se2 C3 1.989(2) . ?
O1 C4 1.428(2) . ?
O1 C6 1.432(2) . ?
O2 C5 1.428(2) . ?
O2 C6 1.431(2) . ?
O3 C9 1.143(3) . ?
O4 C10 1.139(3) . ?
O5 C11 1.147(3) . ?
O6 C12 1.138(3) . ?
O7 C13 1.137(3) . ?
O8 C14 1.140(3) . ?
C1 C2 1.525(3) . ?
C1 H1B 0.93(2) . ?
C1 H1A 0.96(3) . ?
C2 C3 1.524(3) . ?
C2 C5 1.528(3) . ?
C2 C4 1.545(3) . ?
C3 H3B 0.91(2) . ?
C3 H3A 0.97(3) . ?
C4 H4B 1.00(2) . ?
C4 H4A 0.95(2) . ?
C5 H5B 0.98(2) . ?
C5 H5A 0.98(2) . ?
C6 C7 1.509(3) . ?
C6 C8 1.522(3) . ?
C7 H7C 0.99(3) . ?
C7 H7B 0.97(3) . ?
C7 H7A 0.96(3) . ?
C8 H8C 0.95(3) . ?
C8 H8B 1.00(3) . ?
C8 H8A 0.93(3) . ?

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
C10 Fe1 C9 96.65(11) . . ?
C10 Fe1 C11 92.45(10) . . ?
C9 Fe1 C11 100.14(11) . . ?
C10 Fe1 Se1 86.01(9) . . ?
C9 Fe1 Se1 104.83(9) . . ?
C11 Fe1 Se1 154.99(7) . . ?
C10 Fe1 Se2 160.48(8) . . ?
C9 Fe1 Se2 102.33(8) . . ?
C11 Fe1 Se2 88.71(7) . . ?
Se1 Fe1 Se2 84.768(11) . . ?
C10 Fe1 Fe2 103.02(8) . . ?
C9 Fe1 Fe2 152.11(8) . . ?
C11 Fe1 Fe2 98.58(7) . . ?
Se1 Fe1 Fe2 57.763(10) . . ?
Se2 Fe1 Fe2 57.601(10) . . ?
C12 Fe2 C14 95.62(11) . . ?
C12 Fe2 C13 91.21(9) . . ?
C14 Fe2 C13 98.18(10) . . ?
C12 Fe2 Se1 84.34(6) . . ?
C14 Fe2 Se1 110.37(7) . . ?
C13 Fe2 Se1 151.38(7) . . ?
C12 Fe2 Se2 157.92(7) . . ?
C14 Fe2 Se2 106.17(7) . . ?
C13 Fe2 Se2 89.19(7) . . ?
Se1 Fe2 Se2 84.786(11) . . ?
C12 Fe2 Fe1 100.13(7) . . ?
C14 Fe2 Fe1 158.62(7) . . ?
C13 Fe2 Fe1 95.85(7) . . ?
Se1 Fe2 Fe1 57.493(10) . . ?
Se2 Fe2 Fe1 57.900(10) . . ?
C1 Se1 Fe1 107.86(6) . . ?
C1 Se1 Fe2 117.42(6) . . ?
Fe1 Se1 Fe2 64.744(11) . . ?
C3 Se2 Fe2 115.46(6) . . ?
C3 Se2 Fe1 109.55(6) . . ?
Fe2 Se2 Fe1 64.499(11) . . ?
C4 O1 C6 114.40(15) . . ?
C5 O2 C6 115.32(15) . . ?
C2 C1 Se1 119.57(13) . . ?
C2 C1 H1B 109.8(15) . . ?
Se1 C1 H1B 103.1(15) . . ?
C2 C1 H1A 110.2(15) . . ?
Se1 C1 H1A 106.8(15) . . ?
H1B C1 H1A 107(2) . . ?
C3 C2 C1 112.28(16) . . ?
C3 C2 C5 112.59(16) . . ?
C1 C2 C5 112.76(16) . . ?
C3 C2 C4 106.73(15) . . ?
C1 C2 C4 107.04(15) . . ?
C5 C2 C4 104.82(16) . . ?
C2 C3 Se2 121.14(13) . . ?
C2 C3 H3B 112.3(15) . . ?
Se2 C3 H3B 102.3(15) . . ?
C2 C3 H3A 109.4(15) . . ?
Se2 C3 H3A 102.5(15) . . ?
H3B C3 H3A 108(2) . . ?
O1 C4 C2 110.41(16) . . ?
O1 C4 H4B 112.0(13) . . ?
C2 C4 H4B 107.7(13) . . ?
O1 C4 H4A 105.7(13) . . ?
C2 C4 H4A 109.6(13) . . ?
H4B C4 H4A 111.5(18) . . ?
O2 C5 C2 110.54(15) . . ?
O2 C5 H5B 104.7(13) . . ?
C2 C5 H5B 112.5(14) . . ?
O2 C5 H5A 110.3(14) . . ?
C2 C5 H5A 112.1(14) . . ?
H5B C5 H5A 106.3(19) . . ?
O2 C6 O1 110.50(15) . . ?
O2 C6 C7 105.12(17) . . ?
O1 C6 C7 106.02(17) . . ?
O2 C6 C8 111.79(17) . . ?
O1 C6 C8 110.85(17) . . ?
C7 C6 C8 112.27(19) . . ?
C6 C7 H7C 109.4(17) . . ?
C6 C7 H7B 109.9(17) . . ?
H7C C7 H7B 107(2) . . ?
C6 C7 H7A 109.4(17) . . ?
H7C C7 H7A 111(2) . . ?
H7B C7 H7A 110(2) . . ?
C6 C8 H8C 109.1(18) . . ?
C6 C8 H8B 109.9(17) . . ?
H8C C8 H8B 111(2) . . ?
C6 C8 H8A 112.0(18) . . ?
H8C C8 H8A 109(3) . . ?
H8B C8 H8A 106(2) . . ?
O3 C9 Fe1 177.2(2) . . ?
O4 C10 Fe1 177.4(2) . . ?
O5 C11 Fe1 179.0(2) . . ?
O6 C12 Fe2 178.1(2) . . ?
O7 C13 Fe2 177.2(2) . . ?
O8 C14 Fe2 176.3(2) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.52
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.072
####################################################################### 
# 
# 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_FO5281
_database_code_depnum_ccdc_archive 'CCDC 1915759'
_audit_update_record             
;
2019-05-13 deposited with the CCDC.	2019-07-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H14 Fe2 O8 Se'
_chemical_formula_sum            'C14 H14 Fe2 O8 Se'
_chemical_formula_weight         500.91

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           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                   8.4342(3)
_cell_length_b                   8.4688(3)
_cell_length_c                   14.2380(5)
_cell_angle_alpha                93.758(2)
_cell_angle_beta                 105.082(2)
_cell_angle_gamma                115.498(2)
_cell_volume                     867.72(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    5208
_cell_measurement_theta_min      2.74
_cell_measurement_theta_max      27.45

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.105
_exptl_crystal_size_mid          0.094
_exptl_crystal_size_min          0.078
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.917
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             496
_exptl_absorpt_coefficient_mu    3.808
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6045
_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            5208
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_av_sigmaI/netI    0.0287
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.74
_diffrn_reflns_theta_max         27.45
_reflns_number_total             3876
_reflns_number_gt                3703
_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)+(0.0127P)²+1.3473P] 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         3876
_refine_ls_number_parameters     282
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0259
_refine_ls_R_factor_gt           0.0239
_refine_ls_wR_factor_ref         0.0588
_refine_ls_wR_factor_gt          0.0569
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_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 0.47876(4) 0.65537(4) 0.24309(2) 0.01311(7) Uani 1 1 d . . .
Fe2 Fe 0.71411(4) 0.57988(4) 0.35800(2) 0.01364(8) Uani 1 1 d . . .
Se1 Se 0.39751(3) 0.46540(3) 0.352808(14) 0.01423(6) Uani 1 1 d . . .
O1 O 0.62847(19) 0.42522(19) 0.21943(10) 0.0127(3) Uani 1 1 d . . .
O2 O 0.5026(2) 0.1146(2) 0.17080(11) 0.0174(3) Uani 1 1 d . . .
O3 O 0.1477(2) 0.6499(2) 0.10741(13) 0.0249(4) Uani 1 1 d . . .
O4 O 0.5295(3) 0.9664(2) 0.37845(13) 0.0322(4) Uani 1 1 d . . .
O5 O 0.7503(2) 0.8499(2) 0.14702(13) 0.0274(4) Uani 1 1 d . . .
O6 O 0.8235(3) 0.8653(2) 0.52328(13) 0.0317(4) Uani 1 1 d . . .
O7 O 0.7972(2) 0.3624(2) 0.49895(12) 0.0265(4) Uani 1 1 d . . .
O8 O 1.0622(2) 0.7925(2) 0.31601(13) 0.0277(4) Uani 1 1 d . . .
C1 C 0.2879(3) 0.2289(3) 0.26549(15) 0.0153(4) Uani 1 1 d . . .
H1B H 0.163(4) 0.168(3) 0.2674(18) 0.015(6) Uiso 1 1 d . . .
H1A H 0.363(4) 0.177(4) 0.297(2) 0.020(7) Uiso 1 1 d . . .
C2 C 0.2949(3) 0.2509(3) 0.16065(15) 0.0134(4) Uani 1 1 d . . .
C3 C 0.3273(3) 0.1014(3) 0.11583(16) 0.0168(4) Uani 1 1 d . . .
H3B H 0.318(3) 0.105(3) 0.0485(19) 0.013(6) Uiso 1 1 d . . .
H3A H 0.241(4) -0.011(4) 0.1198(19) 0.017(6) Uiso 1 1 d . . .
C4 C 0.6556(3) 0.2789(3) 0.17794(15) 0.0160(4) Uani 1 1 d . . .
C5 C 0.4572(3) 0.4311(3) 0.16481(15) 0.0126(4) Uani 1 1 d . . .
H5 H 0.462(3) 0.443(3) 0.0960(17) 0.007(5) Uiso 1 1 d . . .
C6 C 0.1116(3) 0.2315(3) 0.09275(16) 0.0173(4) Uani 1 1 d . . .
H6C H 0.122(4) 0.260(4) 0.028(2) 0.020(7) Uiso 1 1 d . . .
H6B H 0.076(4) 0.311(4) 0.124(2) 0.028(7) Uiso 1 1 d . . .
H6A H 0.014(4) 0.113(4) 0.083(2) 0.028(7) Uiso 1 1 d . . .
C7 C 0.8219(3) 0.2786(3) 0.25096(17) 0.0200(4) Uani 1 1 d . . .
H7C H 0.929(4) 0.395(4) 0.266(2) 0.026(7) Uiso 1 1 d . . .
H7B H 0.846(4) 0.192(4) 0.222(2) 0.027(7) Uiso 1 1 d . . .
H7A H 0.791(4) 0.241(4) 0.310(2) 0.033(8) Uiso 1 1 d . . .
C8 C 0.6862(3) 0.3083(3) 0.07837(17) 0.0205(4) Uani 1 1 d . . .
H8C H 0.583(4) 0.308(4) 0.030(2) 0.023(7) Uiso 1 1 d . . .
H8B H 0.790(4) 0.419(4) 0.087(2) 0.032(8) Uiso 1 1 d . . .
H8A H 0.700(4) 0.213(4) 0.051(2) 0.031(8) Uiso 1 1 d . . .
C9 C 0.2745(3) 0.6457(3) 0.15901(16) 0.0180(4) Uani 1 1 d . . .
C10 C 0.5124(3) 0.8473(3) 0.32718(17) 0.0214(5) Uani 1 1 d . . .
C11 C 0.6455(3) 0.7780(3) 0.18672(16) 0.0185(4) Uani 1 1 d . . .
C12 C 0.7778(3) 0.7522(3) 0.45787(17) 0.0213(5) Uani 1 1 d . . .
C13 C 0.7671(3) 0.4413(3) 0.44122(16) 0.0188(4) Uani 1 1 d . . .
C14 C 0.9297(3) 0.7124(3) 0.33328(16) 0.0188(4) 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 C11 1.772(2) . ?
Fe1 C9 1.789(2) . ?
Fe1 C10 1.824(2) . ?
Fe1 C5 2.050(2) . ?
Fe1 Se1 2.3315(3) . ?
Fe1 Fe2 2.5623(4) . ?
Fe2 C12 1.759(2) . ?
Fe2 C14 1.822(2) . ?
Fe2 C13 1.828(2) . ?
Fe2 O1 2.0579(14) . ?
Fe2 Se1 2.3947(4) . ?
Se1 C1 1.973(2) . ?
O1 C4 1.468(2) . ?
O1 C5 1.475(2) . ?
O2 C4 1.406(3) . ?
O2 C3 1.434(3) . ?
O3 C9 1.145(3) . ?
O4 C10 1.138(3) . ?
O5 C11 1.146(3) . ?
O6 C12 1.146(3) . ?
O7 C13 1.138(3) . ?
O8 C14 1.132(3) . ?
C1 C2 1.529(3) . ?
C1 H1B 0.96(3) . ?
C1 H1A 0.96(3) . ?
C2 C6 1.528(3) . ?
C2 C5 1.535(3) . ?
C2 C3 1.539(3) . ?
C3 H3B 0.94(3) . ?
C3 H3A 0.93(3) . ?
C4 C7 1.514(3) . ?
C4 C8 1.523(3) . ?
C5 H5 1.00(2) . ?
C6 H6C 0.99(3) . ?
C6 H6B 0.97(3) . ?
C6 H6A 0.96(3) . ?
C7 H7C 0.97(3) . ?
C7 H7B 0.94(3) . ?
C7 H7A 0.98(3) . ?
C8 H8C 0.96(3) . ?
C8 H8B 0.94(3) . ?
C8 H8A 0.94(3) . ?

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
C11 Fe1 C9 100.40(10) . . ?
C11 Fe1 C10 96.39(10) . . ?
C9 Fe1 C10 91.42(10) . . ?
C11 Fe1 C5 86.15(9) . . ?
C9 Fe1 C5 95.06(9) . . ?
C10 Fe1 C5 172.51(9) . . ?
C11 Fe1 Se1 148.28(7) . . ?
C9 Fe1 Se1 109.69(7) . . ?
C10 Fe1 Se1 92.76(7) . . ?
C5 Fe1 Se1 81.52(6) . . ?
C11 Fe1 Fe2 90.19(7) . . ?
C9 Fe1 Fe2 164.62(7) . . ?
C10 Fe1 Fe2 98.51(7) . . ?
C5 Fe1 Fe2 74.39(6) . . ?
Se1 Fe1 Fe2 58.366(11) . . ?
C12 Fe2 C14 89.68(10) . . ?
C12 Fe2 C13 92.36(10) . . ?
C14 Fe2 C13 104.83(10) . . ?
C12 Fe2 O1 164.82(9) . . ?
C14 Fe2 O1 85.91(8) . . ?
C13 Fe2 O1 102.81(8) . . ?
C12 Fe2 Se1 89.42(8) . . ?
C14 Fe2 Se1 159.85(7) . . ?
C13 Fe2 Se1 95.31(7) . . ?
O1 Fe2 Se1 89.76(4) . . ?
C12 Fe2 Fe1 93.83(8) . . ?
C14 Fe2 Fe1 104.01(7) . . ?
C13 Fe2 Fe1 150.51(7) . . ?
O1 Fe2 Fe1 73.25(4) . . ?
Se1 Fe2 Fe1 55.990(10) . . ?
C1 Se1 Fe1 101.42(6) . . ?
C1 Se1 Fe2 100.30(6) . . ?
Fe1 Se1 Fe2 65.644(11) . . ?
C4 O1 C5 115.89(15) . . ?
C4 O1 Fe2 135.70(12) . . ?
C5 O1 Fe2 104.61(11) . . ?
C4 O2 C3 114.08(16) . . ?
C2 C1 Se1 109.99(14) . . ?
C2 C1 H1B 112.5(15) . . ?
Se1 C1 H1B 105.0(15) . . ?
C2 C1 H1A 112.6(16) . . ?
Se1 C1 H1A 103.7(16) . . ?
H1B C1 H1A 112(2) . . ?
C6 C2 C1 111.59(17) . . ?
C6 C2 C5 111.17(17) . . ?
C1 C2 C5 110.14(16) . . ?
C6 C2 C3 107.22(17) . . ?
C1 C2 C3 108.39(17) . . ?
C5 C2 C3 108.19(16) . . ?
O2 C3 C2 111.67(17) . . ?
O2 C3 H3B 111.2(15) . . ?
C2 C3 H3B 109.3(15) . . ?
O2 C3 H3A 104.0(16) . . ?
C2 C3 H3A 111.4(16) . . ?
H3B C3 H3A 109(2) . . ?
O2 C4 O1 109.29(16) . . ?
O2 C4 C7 106.17(18) . . ?
O1 C4 C7 108.25(17) . . ?
O2 C4 C8 113.06(18) . . ?
O1 C4 C8 108.76(17) . . ?
C7 C4 C8 111.18(18) . . ?
O1 C5 C2 106.72(16) . . ?
O1 C5 Fe1 103.22(12) . . ?
C2 C5 Fe1 117.56(13) . . ?
O1 C5 H5 106.3(13) . . ?
C2 C5 H5 109.3(14) . . ?
Fe1 C5 H5 112.7(14) . . ?
C2 C6 H6C 110.9(16) . . ?
C2 C6 H6B 109.8(17) . . ?
H6C C6 H6B 109(2) . . ?
C2 C6 H6A 110.8(18) . . ?
H6C C6 H6A 110(2) . . ?
H6B C6 H6A 106(2) . . ?
C4 C7 H7C 110.0(17) . . ?
C4 C7 H7B 108.2(18) . . ?
H7C C7 H7B 110(2) . . ?
C4 C7 H7A 109.3(18) . . ?
H7C C7 H7A 113(2) . . ?
H7B C7 H7A 106(3) . . ?
C4 C8 H8C 113.8(17) . . ?
C4 C8 H8B 110.2(19) . . ?
H8C C8 H8B 107(3) . . ?
C4 C8 H8A 108.7(18) . . ?
H8C C8 H8A 105(2) . . ?
H8B C8 H8A 112(3) . . ?
O3 C9 Fe1 176.0(2) . . ?
O4 C10 Fe1 178.5(2) . . ?
O5 C11 Fe1 176.7(2) . . ?
O6 C12 Fe2 178.4(2) . . ?
O7 C13 Fe2 174.2(2) . . ?
O8 C14 Fe2 178.6(2) . . ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        27.45
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         0.533
_refine_diff_density_min         -0.675
_refine_diff_density_rms         0.076
