# Electronic Supplementary Material (ESI) for Polymer Chemistry.
# 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_cat26701
_database_code_depnum_ccdc_archive 'CCDC 1050292'
_audit_update_record             
;
2015-02-18 deposited with the CCDC.
2015-09-09 downloaded from the CCDC.
;
_audit_creation_date             2015-01-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.11.28 svn.r3106 for OlexSys, GUI svn.r4959)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C11 H7 Fe2 N O6 S2'
_chemical_formula_sum            'C11 H7 Fe2 N O6 S2'
_chemical_formula_weight         425.00
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.127(2)
_cell_length_b                   9.176(2)
_cell_length_c                   10.453(3)
_cell_angle_alpha                102.454(9)
_cell_angle_beta                 105.352(9)
_cell_angle_gamma                97.467(9)
_cell_volume                     807.9(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2560
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      23.48
_cell_measurement_theta_min      2.32
_shelx_estimated_absorpt_T_max   0.819
_shelx_estimated_absorpt_T_min   0.324
_exptl_absorpt_coefficient_mu    2.077
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5053
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/2 (Bruker,2014/2) was used for absorption correction.
wR2(int) was 0.1294 before and 0.0478 after correction.
The Ratio of minimum to maximum transmission is 0.6781.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_Laue_measured_fraction_full 0.921
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8396
_diffrn_reflns_point_group_measured_fraction_full 0.921
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         25.389
_diffrn_reflns_theta_min         2.640
_diffrn_ambient_temperature      300.15
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.921
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker SMART X2S'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  'doubly curved silicon crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_source_type              'XOS X-beam microfocus source'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2183
_reflns_number_total             2923
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker GIS'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.289
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2923
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0334
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0384P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0762
_refine_ls_wR_factor_ref         0.0845
_refine_special_details          
;
 ? 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B)
2.b :
 C11(H11)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.0904(4) 0.4194(4) 0.2204(4) 0.0568(9) Uani 1 1 d . . . . .
C2 C -0.0813(4) 0.2680(4) 0.4234(4) 0.0468(8) Uani 1 1 d . . . . .
C3 C -0.1745(4) 0.1130(4) 0.1714(4) 0.0563(9) Uani 1 1 d . . . . .
C4 C 0.4107(5) 0.1365(4) 0.3439(4) 0.0749(13) Uani 1 1 d . . . . .
C5 C 0.2093(4) 0.1115(4) 0.4983(4) 0.0588(10) Uani 1 1 d . . . . .
C6 C 0.1302(4) -0.0595(5) 0.2525(4) 0.0614(10) Uani 1 1 d . . . . .
C7 C 0.3231(4) 0.5042(3) 0.3395(3) 0.0453(8) Uani 1 1 d . . . . .
H7A H 0.2568 0.5685 0.3011 0.054 Uiso 1 1 calc R . . . .
H7B H 0.4135 0.5702 0.4093 0.054 Uiso 1 1 calc R . . . .
C8 C 0.2444(4) 0.3443(4) 0.1098(3) 0.0556(9) Uani 1 1 d . . . . .
H8A H 0.2852 0.3073 0.0349 0.067 Uiso 1 1 calc R . . . .
H8B H 0.1846 0.4197 0.0855 0.067 Uiso 1 1 calc R . . . .
C9 C 0.4994(4) 0.5067(4) 0.2035(4) 0.0624(10) Uani 1 1 d . . . . .
H9A H 0.5875 0.5389 0.2862 0.075 Uiso 1 1 calc R . . . .
H9B H 0.5302 0.4413 0.1334 0.075 Uiso 1 1 calc R . . . .
C10 C 0.4641(5) 0.6423(5) 0.1577(4) 0.0693(12) Uani 1 1 d . . . . .
C11 C 0.4343(6) 0.7496(6) 0.1226(5) 0.0967(16) Uani 1 1 d . . . . .
H11 H 0.4105 0.8354 0.0945 0.116 Uiso 1 1 calc R . . . .
Fe1 Fe -0.01604(5) 0.26473(5) 0.27535(4) 0.04125(15) Uani 1 1 d . . . . .
Fe2 Fe 0.21164(5) 0.13817(5) 0.33371(5) 0.04467(16) Uani 1 1 d . . . . .
N1 N 0.3722(3) 0.4166(3) 0.2323(3) 0.0476(7) Uani 1 1 d . . . . .
O1 O -0.1376(3) 0.5187(3) 0.1869(3) 0.0870(9) Uani 1 1 d . . . . .
O2 O -0.1206(3) 0.2669(3) 0.5176(3) 0.0707(8) Uani 1 1 d . . . . .
O3 O -0.2779(3) 0.0190(3) 0.1048(3) 0.0828(9) Uani 1 1 d . . . . .
O4 O 0.5355(4) 0.1330(4) 0.3497(4) 0.1328(16) Uani 1 1 d . . . . .
O5 O 0.2033(4) 0.0964(3) 0.6020(3) 0.0901(10) Uani 1 1 d . . . . .
O6 O 0.0786(4) -0.1844(3) 0.2010(3) 0.0930(10) Uani 1 1 d . . . . .
S1 S 0.21828(9) 0.38711(9) 0.42032(8) 0.0401(2) Uani 1 1 d . . . . .
S2 S 0.11544(9) 0.18554(9) 0.12841(8) 0.0468(2) 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
C1 Fe1 1.789(4) . ?
C1 O1 1.139(4) . ?
C2 Fe1 1.795(4) . ?
C2 O2 1.135(4) . ?
C3 Fe1 1.790(4) . ?
C3 O3 1.141(4) . ?
C4 Fe2 1.794(4) . ?
C4 O4 1.130(4) . ?
C5 Fe2 1.794(4) . ?
C5 O5 1.136(4) . ?
C6 Fe2 1.793(4) . ?
C6 O6 1.133(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 N1 1.440(4) . ?
C7 S1 1.826(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 N1 1.443(4) . ?
C8 S2 1.828(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.470(6) . ?
C9 N1 1.471(4) . ?
C10 C11 1.162(6) . ?
C11 H11 0.9300 . ?
Fe1 Fe2 2.5101(8) . ?
Fe1 S1 2.2488(10) . ?
Fe1 S2 2.2469(10) . ?
Fe2 S1 2.2548(10) . ?
Fe2 S2 2.2515(11) . ?

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
O1 C1 Fe1 179.2(4) . . ?
O2 C2 Fe1 178.2(3) . . ?
O3 C3 Fe1 178.2(4) . . ?
O4 C4 Fe2 178.9(4) . . ?
O5 C5 Fe2 177.7(4) . . ?
O6 C6 Fe2 179.9(5) . . ?
H7A C7 H7B 107.7 . . ?
N1 C7 H7A 108.9 . . ?
N1 C7 H7B 108.9 . . ?
N1 C7 S1 113.4(2) . . ?
S1 C7 H7A 108.9 . . ?
S1 C7 H7B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
N1 C8 H8A 108.8 . . ?
N1 C8 H8B 108.8 . . ?
N1 C8 S2 113.6(2) . . ?
S2 C8 H8A 108.8 . . ?
S2 C8 H8B 108.8 . . ?
H9A C9 H9B 107.4 . . ?
C10 C9 H9A 108.4 . . ?
C10 C9 H9B 108.4 . . ?
C10 C9 N1 115.6(3) . . ?
N1 C9 H9A 108.4 . . ?
N1 C9 H9B 108.4 . . ?
C11 C10 C9 178.9(5) . . ?
C10 C11 H11 180.0 . . ?
C1 Fe1 C2 101.00(16) . . ?
C1 Fe1 C3 98.64(16) . . ?
C1 Fe1 Fe2 147.80(11) . . ?
C1 Fe1 S1 100.76(11) . . ?
C1 Fe1 S2 103.85(12) . . ?
C2 Fe1 Fe2 100.18(11) . . ?
C2 Fe1 S1 87.70(11) . . ?
C2 Fe1 S2 154.98(11) . . ?
C3 Fe1 C2 91.29(15) . . ?
C3 Fe1 Fe2 104.84(12) . . ?
C3 Fe1 S1 160.41(13) . . ?
C3 Fe1 S2 87.82(11) . . ?
S1 Fe1 Fe2 56.24(3) . . ?
S2 Fe1 Fe2 56.17(3) . . ?
S2 Fe1 S1 84.92(4) . . ?
C4 Fe2 C5 100.92(19) . . ?
C4 Fe2 Fe1 147.88(15) . . ?
C4 Fe2 S1 102.21(12) . . ?
C4 Fe2 S2 102.80(15) . . ?
C5 Fe2 Fe1 101.16(12) . . ?
C5 Fe2 S1 87.39(12) . . ?
C5 Fe2 S2 156.08(13) . . ?
C6 Fe2 C4 99.25(18) . . ?
C6 Fe2 C5 91.22(17) . . ?
C6 Fe2 Fe1 103.30(12) . . ?
C6 Fe2 S1 158.37(13) . . ?
C6 Fe2 S2 87.99(12) . . ?
S1 Fe2 Fe1 56.01(3) . . ?
S2 Fe2 Fe1 55.99(3) . . ?
S2 Fe2 S1 84.67(4) . . ?
C7 N1 C8 112.2(3) . . ?
C7 N1 C9 112.0(3) . . ?
C8 N1 C9 112.3(3) . . ?
C7 S1 Fe1 111.14(11) . . ?
C7 S1 Fe2 110.55(11) . . ?
Fe1 S1 Fe2 67.75(3) . . ?
C8 S2 Fe1 111.84(12) . . ?
C8 S2 Fe2 110.36(12) . . ?
Fe1 S2 Fe2 67.84(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C10 C9 N1 C7 -60.3(4) . . . . ?
C10 C9 N1 C8 67.0(4) . . . . ?
N1 C7 S1 Fe1 -69.8(2) . . . . ?
N1 C7 S1 Fe2 3.5(3) . . . . ?
N1 C8 S2 Fe1 67.9(3) . . . . ?
N1 C8 S2 Fe2 -5.5(3) . . . . ?
S1 C7 N1 C8 72.9(3) . . . . ?
S1 C7 N1 C9 -159.7(2) . . . . ?
S2 C8 N1 C7 -71.7(3) . . . . ?
S2 C8 N1 C9 161.1(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_cat7101b
_database_code_depnum_ccdc_archive 'CCDC 1050293'
_audit_update_record             
;
2015-02-18 deposited with the CCDC.
2015-09-09 downloaded from the CCDC.
;
_audit_creation_date             2013-12-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2013.11.15 svn.r2834 for OlexSys, GUI svn.r4720)
;
_shelxl_version_number           2013-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C11 H9 Fe2 N O6 S2'
_chemical_formula_sum            'C11 H9 Fe2 N O6 S2'
_chemical_formula_weight         427.01
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   6.8072(9)
_cell_length_b                   18.152(2)
_cell_length_c                   13.3181(16)
_cell_angle_alpha                90
_cell_angle_beta                 90.497(4)
_cell_angle_gamma                90
_cell_volume                     1645.6(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7373
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      25.86
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   0.686
_shelx_estimated_absorpt_T_min   0.429
_exptl_absorpt_coefficient_mu    2.040
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5622
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.1025 before and 0.0409 after correction. The Ratio of minimum to maximum transmission is 0.7542. The λ/2 correction factor is 0.0015.'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20710
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.442
_diffrn_reflns_theta_min         3.059
_diffrn_ambient_temperature      300.15
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART X2S'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  'doubly curved silicon crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_source_type              'XOS X-beam microfocus source'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2756
_reflns_number_total             3361
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'GIS (Bruker)'
_computing_data_reduction        'SAINT (Bruker, 2009); XPREP (Sheldrick, 2008)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.586
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3361
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0273
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0322P)²+0.5777P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0640
_refine_ls_wR_factor_ref         0.0692
_refine_special_details          
;
 ? 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B)
2.b Aromatic/amide H refined with riding coordinates:
 C10(H10)
2.c X=CH2 refined with riding coordinates:
 C11(H11A,H11B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.18864(4) 0.19023(2) 0.77219(2) 0.04107(10) Uani 1 1 d . . . . .
Fe2 Fe 0.19465(4) 0.13283(2) 0.59972(2) 0.04316(10) Uani 1 1 d . . . . .
S1 S 0.02346(8) 0.23456(3) 0.63792(4) 0.04511(15) Uani 1 1 d . . . . .
S2 S 0.45148(8) 0.19183(3) 0.66989(5) 0.04253(14) Uani 1 1 d . . . . .
O1 O 0.2627(4) 0.32094(13) 0.89751(17) 0.0873(7) Uani 1 1 d . . . . .
O2 O -0.1925(3) 0.14571(13) 0.85115(16) 0.0772(6) Uani 1 1 d . . . . .
O3 O 0.3832(3) 0.07893(12) 0.89667(17) 0.0838(6) Uani 1 1 d . . . . .
O4 O 0.2761(4) 0.15683(16) 0.38650(17) 0.0979(8) Uani 1 1 d . . . . .
O5 O -0.1761(3) 0.05178(12) 0.58120(18) 0.0840(6) Uani 1 1 d . . . . .
O6 O 0.4017(3) -0.00612(12) 0.6365(2) 0.0939(8) Uani 1 1 d . . . . .
N1 N 0.3267(3) 0.33467(11) 0.64094(18) 0.0572(5) Uani 1 1 d . . . . .
C1 C 0.2340(4) 0.27144(15) 0.8478(2) 0.0557(6) Uani 1 1 d . . . . .
C2 C -0.0451(4) 0.16315(15) 0.82061(18) 0.0512(6) Uani 1 1 d . . . . .
C3 C 0.3101(4) 0.12276(15) 0.8480(2) 0.0553(6) Uani 1 1 d . . . . .
C4 C 0.2448(4) 0.14616(16) 0.4690(2) 0.0603(7) Uani 1 1 d . . . . .
C5 C -0.0339(4) 0.08406(15) 0.58845(19) 0.0550(6) Uani 1 1 d . . . . .
C6 C 0.3231(4) 0.04789(15) 0.6215(2) 0.0608(7) Uani 1 1 d . . . . .
C7 C 0.1430(4) 0.31782(14) 0.5922(2) 0.0588(7) Uani 1 1 d . . . . .
H7A H 0.1657 0.3125 0.5208 0.071 Uiso 1 1 calc R . . . .
H7B H 0.0544 0.3591 0.6011 0.071 Uiso 1 1 calc R . . . .
C8 C 0.4806(3) 0.28379(13) 0.6162(2) 0.0544(6) Uani 1 1 d . . . . .
H8A H 0.6049 0.3040 0.6393 0.065 Uiso 1 1 calc R . . . .
H8B H 0.4868 0.2794 0.5437 0.065 Uiso 1 1 calc R . . . .
C9 C 0.3847(5) 0.41150(16) 0.6258(3) 0.0860(10) Uani 1 1 d . . . . .
H9A H 0.4232 0.4178 0.5563 0.103 Uiso 1 1 calc R . . . .
H9B H 0.2713 0.4427 0.6371 0.103 Uiso 1 1 calc R . . . .
C10 C 0.5406(6) 0.43585(18) 0.6885(3) 0.0923(11) Uani 1 1 d . . . . .
H10 H 0.5215 0.4306 0.7572 0.111 Uiso 1 1 calc R . . . .
C11 C 0.7068(6) 0.46454(19) 0.6619(4) 0.1045(13) Uani 1 1 d . . . . .
H11A H 0.7344 0.4711 0.5943 0.125 Uiso 1 1 calc R . . . .
H11B H 0.7984 0.4785 0.7105 0.125 Uiso 1 1 calc R . . . .


_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 Fe2 2.5228(5) . ?
Fe1 S1 2.2527(7) . ?
Fe1 S2 2.2584(7) . ?
Fe1 C1 1.810(3) . ?
Fe1 C2 1.791(3) . ?
Fe1 C3 1.786(3) . ?
Fe2 S1 2.2443(7) . ?
Fe2 S2 2.2469(7) . ?
Fe2 C4 1.794(3) . ?
Fe2 C5 1.795(3) . ?
Fe2 C6 1.795(3) . ?
S1 C7 1.824(3) . ?
S2 C8 1.827(2) . ?
O1 C1 1.132(3) . ?
O2 C2 1.131(3) . ?
O3 C3 1.138(3) . ?
O4 C4 1.137(3) . ?
O5 C5 1.135(3) . ?
O6 C6 1.134(3) . ?
N1 C7 1.437(3) . ?
N1 C8 1.437(3) . ?
N1 C9 1.464(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.416(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.298(5) . ?
C11 H11A 0.9300 . ?
C11 H11B 0.9300 . ?

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
S1 Fe1 Fe2 55.718(19) . . ?
S1 Fe1 S2 84.79(2) . . ?
S2 Fe1 Fe2 55.730(18) . . ?
C1 Fe1 Fe2 147.02(9) . . ?
C1 Fe1 S1 103.44(9) . . ?
C1 Fe1 S2 101.13(8) . . ?
C2 Fe1 Fe2 103.66(8) . . ?
C2 Fe1 S1 86.85(8) . . ?
C2 Fe1 S2 158.72(8) . . ?
C2 Fe1 C1 99.83(12) . . ?
C3 Fe1 Fe2 102.73(9) . . ?
C3 Fe1 S1 156.83(9) . . ?
C3 Fe1 S2 89.10(9) . . ?
C3 Fe1 C1 99.67(12) . . ?
C3 Fe1 C2 90.96(12) . . ?
S1 Fe2 Fe1 56.034(18) . . ?
S1 Fe2 S2 85.25(2) . . ?
S2 Fe2 Fe1 56.164(19) . . ?
C4 Fe2 Fe1 146.39(9) . . ?
C4 Fe2 S1 102.28(10) . . ?
C4 Fe2 S2 100.69(9) . . ?
C4 Fe2 C5 99.07(12) . . ?
C4 Fe2 C6 100.14(13) . . ?
C5 Fe2 Fe1 105.00(8) . . ?
C5 Fe2 S1 88.47(9) . . ?
C5 Fe2 S2 160.13(9) . . ?
C6 Fe2 Fe1 102.68(9) . . ?
C6 Fe2 S1 157.43(10) . . ?
C6 Fe2 S2 88.06(8) . . ?
C6 Fe2 C5 90.60(12) . . ?
Fe2 S1 Fe1 68.25(2) . . ?
C7 S1 Fe1 109.87(9) . . ?
C7 S1 Fe2 111.84(9) . . ?
Fe2 S2 Fe1 68.11(2) . . ?
C8 S2 Fe1 109.70(8) . . ?
C8 S2 Fe2 111.06(9) . . ?
C7 N1 C8 113.1(2) . . ?
C7 N1 C9 112.0(2) . . ?
C8 N1 C9 112.5(2) . . ?
O1 C1 Fe1 178.0(3) . . ?
O2 C2 Fe1 179.7(3) . . ?
O3 C3 Fe1 178.3(2) . . ?
O4 C4 Fe2 177.9(3) . . ?
O5 C5 Fe2 178.4(3) . . ?
O6 C6 Fe2 178.7(3) . . ?
S1 C7 H7A 108.6 . . ?
S1 C7 H7B 108.6 . . ?
N1 C7 S1 114.51(18) . . ?
N1 C7 H7A 108.6 . . ?
N1 C7 H7B 108.6 . . ?
H7A C7 H7B 107.6 . . ?
S2 C8 H8A 108.6 . . ?
S2 C8 H8B 108.6 . . ?
N1 C8 S2 114.55(17) . . ?
N1 C8 H8A 108.6 . . ?
N1 C8 H8B 108.6 . . ?
H8A C8 H8B 107.6 . . ?
N1 C9 H9A 108.6 . . ?
N1 C9 H9B 108.6 . . ?
H9A C9 H9B 107.6 . . ?
C10 C9 N1 114.7(3) . . ?
C10 C9 H9A 108.6 . . ?
C10 C9 H9B 108.6 . . ?
C9 C10 H10 116.0 . . ?
C11 C10 C9 127.9(4) . . ?
C11 C10 H10 116.0 . . ?
C10 C11 H11A 120.0 . . ?
C10 C11 H11B 120.0 . . ?
H11A C11 H11B 120.0 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C7 H7A O2 0.97 2.58 3.473(4) 153.3 4_665

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 S1 C7 N1 6.6(2) . . . . ?
Fe1 S2 C8 N1 -5.0(2) . . . . ?
Fe2 S1 C7 N1 -67.1(2) . . . . ?
Fe2 S2 C8 N1 68.3(2) . . . . ?
N1 C9 C10 C11 123.9(4) . . . . ?
C7 N1 C8 S2 -70.6(3) . . . . ?
C7 N1 C9 C10 167.2(3) . . . . ?
C8 N1 C7 S1 69.7(3) . . . . ?
C8 N1 C9 C10 -64.0(4) . . . . ?
C9 N1 C7 S1 -161.9(2) . . . . ?
C9 N1 C8 S2 161.2(2) . . . . ?

