# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_m20160623g
_database_code_depnum_ccdc_archive 'CCDC 1526197'
_audit_update_record             
;
2017-01-08 deposited with the CCDC.
2018-11-26 downloaded from the CCDC.
;
_audit_creation_date             2016-06-23
_audit_creation_method           
;
Olex2 1.2-ac21
(compiled 2015.09.16 svn.r134, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H17 Fe2 O5 P S2'
_chemical_formula_sum            'C12 H17 Fe2 O5 P S2'
_chemical_formula_weight         448.04
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C12 H17 Fe2 O5 P S2'
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'
Fe Fe 0.3463 0.8444 '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'
P P 0.1023 0.0942 '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'

_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      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   23.9678(4)
_cell_length_b                   11.62457(18)
_cell_length_c                   12.7424(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3550.25(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    25834
_cell_measurement_temperature    113.15
_cell_measurement_theta_max      30.9750
_cell_measurement_theta_min      1.6990
_shelx_estimated_absorpt_T_max   0.743
_shelx_estimated_absorpt_T_min   0.628
_exptl_absorpt_coefficient_mu    1.975
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69773
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.676
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_av_unetI/netI     0.0096
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            45269
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.699
_diffrn_reflns_theta_min         1.699
_diffrn_ambient_temperature      113.15
_diffrn_detector                 PILT
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -105.00  75.00   0.50    4.00    --  -15.00  45.00   0.00  360
  2  ω   -105.00  75.00   0.50    4.00    --  -15.00  45.00  90.00  360
  3  ω   -105.00  75.00   0.50    4.00    --  -15.00  45.00 180.00  360
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  'Rigaku Xtalab P200'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0128086000
_diffrn_orient_matrix_UB_12      -0.0469364000
_diffrn_orient_matrix_UB_13      -0.0261477000
_diffrn_orient_matrix_UB_21      0.0263035000
_diffrn_orient_matrix_UB_22      -0.0275396000
_diffrn_orient_matrix_UB_23      -0.0044462000
_diffrn_orient_matrix_UB_31      -0.0044572000
_diffrn_orient_matrix_UB_32      -0.0275935000
_diffrn_orient_matrix_UB_33      0.0489449000
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating anode'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4365
_reflns_number_total             4586
_reflns_odcompleteness_completeness 92.15
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     31.01
_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       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.355
_refine_diff_density_min         -0.196
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         4586
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0170
_refine_ls_R_factor_gt           0.0157
_refine_ls_restrained_S_all      1.034
_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)+(0.0220P)²+1.2030P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0410
_refine_ls_wR_factor_ref         0.0415
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C10(H10)
2.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C11(H11A,H11B)
2.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C12(H12A,H12B,H12C)
;
_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 0.40435(2) 0.28165(2) 0.33922(2) 0.01447(4) Uani 1 1 d . . . . .
Fe2 Fe 0.32531(2) 0.37147(2) 0.23720(2) 0.01464(4) Uani 1 1 d . . . . .
S1 S 0.34491(2) 0.41060(2) 0.40653(2) 0.01721(5) Uani 1 1 d . . . . .
S2 S 0.41612(2) 0.42493(2) 0.22369(2) 0.01630(5) Uani 1 1 d . . . . .
P1 P 0.36774(2) 0.13541(2) 0.42851(2) 0.01874(6) Uani 1 1 d . . . . .
O1 O 0.50053(4) 0.31044(8) 0.47809(7) 0.0340(2) Uani 1 1 d . . . . .
O2 O 0.44559(4) 0.10857(7) 0.19222(7) 0.03121(19) Uani 1 1 d . . . . .
O3 O 0.26783(3) 0.56944(7) 0.14172(6) 0.02606(17) Uani 1 1 d . . . . .
O4 O 0.22343(3) 0.25813(7) 0.31132(7) 0.02832(17) Uani 1 1 d . . . . .
O5 O 0.33685(4) 0.21840(7) 0.05491(7) 0.02869(18) Uani 1 1 d . . . . .
C1 C 0.46315(4) 0.29818(9) 0.42315(8) 0.0211(2) Uani 1 1 d . . . . .
C2 C 0.43023(4) 0.17787(9) 0.24992(8) 0.02017(19) Uani 1 1 d . . . . .
C3 C 0.29116(4) 0.49479(9) 0.18013(8) 0.01893(18) Uani 1 1 d . . . . .
C4 C 0.26334(4) 0.30110(9) 0.28105(8) 0.01945(19) Uani 1 1 d . . . . .
C5 C 0.33262(4) 0.27911(9) 0.12535(8) 0.01973(19) Uani 1 1 d . . . . .
C6 C 0.32286(6) 0.16685(12) 0.53986(10) 0.0378(3) Uani 1 1 d . . . . .
H6A H 0.2901 0.2098 0.5159 0.057 Uiso 1 1 calc GR . . . .
H6B H 0.3435 0.2130 0.5912 0.057 Uiso 1 1 calc GR . . . .
H6C H 0.3108 0.0947 0.5725 0.057 Uiso 1 1 calc GR . . . .
C7 C 0.42116(6) 0.04220(11) 0.48442(12) 0.0377(3) Uani 1 1 d . . . . .
H7A H 0.4422 0.0847 0.5378 0.057 Uiso 1 1 calc GR . . . .
H7B H 0.4466 0.0168 0.4288 0.057 Uiso 1 1 calc GR . . . .
H7C H 0.4034 -0.0250 0.5167 0.057 Uiso 1 1 calc GR . . . .
C8 C 0.32536(5) 0.03298(9) 0.35555(10) 0.0283(2) Uani 1 1 d . . . . .
H8A H 0.3161 -0.0324 0.4008 0.043 Uiso 1 1 calc GR . . . .
H8B H 0.3463 0.0056 0.2943 0.043 Uiso 1 1 calc GR . . . .
H8C H 0.2909 0.0706 0.3322 0.043 Uiso 1 1 calc GR . . . .
C9 C 0.38191(4) 0.54807(8) 0.39936(8) 0.02016(19) Uani 1 1 d . . . . .
H9A H 0.3543 0.6110 0.3926 0.024 Uiso 1 1 calc R . . . .
H9B H 0.4028 0.5602 0.4655 0.024 Uiso 1 1 calc R . . . .
C10 C 0.42264(4) 0.55398(8) 0.30702(8) 0.01769(18) Uani 1 1 d . . . . .
H10 H 0.4614 0.5554 0.3362 0.021 Uiso 1 1 calc R . . . .
C11 C 0.41499(5) 0.66191(9) 0.23975(9) 0.0226(2) Uani 1 1 d . . . . .
H11A H 0.3763 0.6637 0.2126 0.027 Uiso 1 1 calc R . . . .
H11B H 0.4405 0.6577 0.1787 0.027 Uiso 1 1 calc R . . . .
C12 C 0.42645(5) 0.77359(9) 0.30007(10) 0.0268(2) Uani 1 1 d . . . . .
H12A H 0.4220 0.8394 0.2528 0.040 Uiso 1 1 calc GR . . . .
H12B H 0.4646 0.7723 0.3275 0.040 Uiso 1 1 calc GR . . . .
H12C H 0.4000 0.7804 0.3585 0.040 Uiso 1 1 calc GR . . . .


_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 2.5235(2) . ?
Fe1 S1 2.2387(3) . ?
Fe1 S2 2.2407(3) . ?
Fe1 P1 2.2258(3) . ?
Fe1 C1 1.7795(11) . ?
Fe1 C2 1.7707(11) . ?
Fe2 S1 2.2545(3) . ?
Fe2 S2 2.2701(3) . ?
Fe2 C3 1.8039(10) . ?
Fe2 C4 1.7853(11) . ?
Fe2 C5 1.7929(11) . ?
S1 C9 1.8299(10) . ?
S2 C10 1.8446(10) . ?
P1 C6 1.8177(13) . ?
P1 C7 1.8224(12) . ?
P1 C8 1.8204(11) . ?
O1 C1 1.1459(13) . ?
O2 C2 1.1511(13) . ?
O3 C3 1.1425(13) . ?
O4 C4 1.1460(13) . ?
O5 C5 1.1463(13) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.5304(14) . ?
C10 H10 1.0000 . ?
C10 C11 1.5306(14) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.5335(15) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 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
S1 Fe1 Fe2 56.129(8) . . ?
S1 Fe1 S2 80.455(10) . . ?
S2 Fe1 Fe2 56.537(8) . . ?
P1 Fe1 Fe2 106.465(9) . . ?
P1 Fe1 S1 93.713(11) . . ?
P1 Fe1 S2 162.401(11) . . ?
C1 Fe1 Fe2 149.25(3) . . ?
C1 Fe1 S1 101.62(4) . . ?
C1 Fe1 S2 102.40(3) . . ?
C1 Fe1 P1 95.02(3) . . ?
C2 Fe1 Fe2 102.35(3) . . ?
C2 Fe1 S1 157.72(3) . . ?
C2 Fe1 S2 92.29(3) . . ?
C2 Fe1 P1 86.92(4) . . ?
C2 Fe1 C1 100.50(5) . . ?
S1 Fe2 Fe1 55.534(8) . . ?
S1 Fe2 S2 79.489(10) . . ?
S2 Fe2 Fe1 55.432(7) . . ?
C3 Fe2 Fe1 151.29(3) . . ?
C3 Fe2 S1 108.66(3) . . ?
C3 Fe2 S2 100.78(3) . . ?
C4 Fe2 Fe1 105.89(3) . . ?
C4 Fe2 S1 88.07(3) . . ?
C4 Fe2 S2 161.23(3) . . ?
C4 Fe2 C3 96.47(5) . . ?
C4 Fe2 C5 93.20(5) . . ?
C5 Fe2 Fe1 95.07(3) . . ?
C5 Fe2 S1 149.45(3) . . ?
C5 Fe2 S2 90.57(3) . . ?
C5 Fe2 C3 101.53(5) . . ?
Fe1 S1 Fe2 68.336(8) . . ?
C9 S1 Fe1 104.91(3) . . ?
C9 S1 Fe2 103.27(3) . . ?
Fe1 S2 Fe2 68.030(8) . . ?
C10 S2 Fe1 103.71(3) . . ?
C10 S2 Fe2 105.08(3) . . ?
C6 P1 Fe1 118.60(4) . . ?
C6 P1 C7 103.31(7) . . ?
C6 P1 C8 101.53(6) . . ?
C7 P1 Fe1 112.15(4) . . ?
C8 P1 Fe1 117.29(4) . . ?
C8 P1 C7 101.70(6) . . ?
O1 C1 Fe1 178.76(11) . . ?
O2 C2 Fe1 177.93(10) . . ?
O3 C3 Fe2 176.79(9) . . ?
O4 C4 Fe2 178.14(10) . . ?
O5 C5 Fe2 178.71(10) . . ?
P1 C6 H6A 109.5 . . ?
P1 C6 H6B 109.5 . . ?
P1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
P1 C7 H7A 109.5 . . ?
P1 C7 H7B 109.5 . . ?
P1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
P1 C8 H8A 109.5 . . ?
P1 C8 H8B 109.5 . . ?
P1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
S1 C9 H9A 109.0 . . ?
S1 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
C10 C9 S1 112.75(7) . . ?
C10 C9 H9A 109.0 . . ?
C10 C9 H9B 109.0 . . ?
S2 C10 H10 107.8 . . ?
C9 C10 S2 110.62(7) . . ?
C9 C10 H10 107.8 . . ?
C9 C10 C11 113.02(8) . . ?
C11 C10 S2 109.52(7) . . ?
C11 C10 H10 107.8 . . ?
C10 C11 H11A 109.0 . . ?
C10 C11 H11B 109.0 . . ?
C10 C11 C12 113.06(9) . . ?
H11A C11 H11B 107.8 . . ?
C12 C11 H11A 109.0 . . ?
C12 C11 H11B 109.0 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?

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 C9 C10 30.25(8) . . . . ?
Fe1 S2 C10 C9 -39.43(7) . . . . ?
Fe1 S2 C10 C11 -164.65(6) . . . . ?
Fe2 S1 C9 C10 -40.50(8) . . . . ?
Fe2 S2 C10 C9 31.11(7) . . . . ?
Fe2 S2 C10 C11 -94.10(7) . . . . ?
S1 C9 C10 S2 5.82(10) . . . . ?
S1 C9 C10 C11 129.03(8) . . . . ?
S2 C10 C11 C12 -173.33(8) . . . . ?
C9 C10 C11 C12 62.86(12) . . . . ?

_shelx_SHELXL_version_number     2014/8
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.473
_oxdiff_exptl_absorpt_empirical_full_min 0.690
####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1842131'
_audit_update_record             
;
2018-05-08 deposited with the CCDC.
2018-11-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H17 Fe2 O8 P S2'
_chemical_formula_weight         496.05

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'
Fe Fe 0.3463 0.8444 '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'
P P 0.1023 0.0942 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   11.163(2)
_cell_length_b                   14.887(3)
_cell_length_c                   23.086(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.118(3)
_cell_angle_gamma                90.00
_cell_volume                     3798.1(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    128(2)
_cell_measurement_reflns_used    6074
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2016
_exptl_absorpt_coefficient_mu    1.867
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7065
_exptl_absorpt_correction_T_max  0.8070
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      128(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  multilayer
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 5.814
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            15557
_diffrn_reflns_av_R_equivalents  0.0708
_diffrn_reflns_av_sigmaI/netI    0.0489
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.06
_diffrn_reflns_theta_max         25.02
_reflns_number_total             3335
_reflns_number_gt                3229
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b42'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b42'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'

_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)+(0.1000P)²+44.5437P] 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         3335
_refine_ls_number_parameters     281
_refine_ls_number_restraints     192
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0754
_refine_ls_wR_factor_ref         0.2048
_refine_ls_wR_factor_gt          0.2036
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.070
_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 0.23081(8) 0.47289(6) 0.10631(4) 0.0368(3) Uani 1 1 d . A .
Fe2 Fe 0.31083(9) 0.60668(6) 0.05948(4) 0.0404(3) Uani 1 1 d . . .
S1 S 0.36447(18) 0.56797(13) 0.15367(8) 0.0503(5) Uani 1 1 d . . .
S2 S 0.37827(16) 0.46535(11) 0.04955(8) 0.0449(4) Uani 1 1 d . . .
P1 P 0.24766(19) 0.35169(13) 0.15857(8) 0.0483(5) Uani 1 1 d D . .
O1 O 0.0668(5) 0.4070(3) 0.0056(2) 0.0540(13) Uani 1 1 d . A .
O2 O 0.0405(6) 0.5591(4) 0.1611(3) 0.0730(18) Uani 1 1 d . A .
O3 O 0.1736(6) 0.5922(4) -0.0578(2) 0.0608(14) Uani 1 1 d . . .
O4 O 0.1502(6) 0.7434(4) 0.0964(3) 0.0674(16) Uani 1 1 d . . .
O5 O 0.5129(5) 0.7166(4) 0.0303(3) 0.0583(14) Uani 1 1 d . . .
O6 O 0.3102(13) 0.3681(9) 0.2234(4) 0.051(3) Uani 0.470(8) 1 d PDU A 1
O7 O 0.3498(9) 0.2789(6) 0.1414(4) 0.047(2) Uani 0.470(8) 1 d PDU A 1
O8 O 0.1411(8) 0.2839(6) 0.1565(5) 0.050(2) Uani 0.470(8) 1 d PDU A 1
O6' O 0.3520(9) 0.3476(8) 0.2123(4) 0.048(3) Uani 0.530(8) 1 d PDU A 2
O7' O 0.2321(9) 0.2549(5) 0.1304(4) 0.050(2) Uani 0.530(8) 1 d PDU A 2
O8' O 0.1352(7) 0.3363(6) 0.1981(4) 0.049(2) Uani 0.530(8) 1 d PDU A 2
C1 C 0.1290(7) 0.4303(4) 0.0463(3) 0.0432(16) Uani 1 1 d . . .
C2 C 0.1140(7) 0.5237(5) 0.1399(4) 0.0517(18) Uani 1 1 d . . .
C3 C 0.2257(7) 0.5992(5) -0.0116(4) 0.0481(17) Uani 1 1 d . . .
C4 C 0.2120(7) 0.6911(5) 0.0815(3) 0.0494(17) Uani 1 1 d . . .
C5 C 0.4368(7) 0.6739(5) 0.0425(3) 0.0485(17) Uani 1 1 d . . .
C6 C 0.3226(19) 0.2959(11) 0.2656(7) 0.052(4) Uani 0.470(8) 1 d PDU A 1
H6A H 0.3618 0.3185 0.3035 0.078 Uiso 0.470(8) 1 calc PR A 1
H6B H 0.3720 0.2479 0.2521 0.078 Uiso 0.470(8) 1 calc PR A 1
H6C H 0.2424 0.2722 0.2699 0.078 Uiso 0.470(8) 1 calc PR A 1
C7 C 0.340(2) 0.231(2) 0.0866(10) 0.053(5) Uani 0.470(8) 1 d PDU A 1
H7A H 0.4105 0.1923 0.0864 0.080 Uiso 0.470(8) 1 calc PR A 1
H7B H 0.3358 0.2743 0.0543 0.080 Uiso 0.470(8) 1 calc PR A 1
H7C H 0.2662 0.1944 0.0818 0.080 Uiso 0.470(8) 1 calc PR A 1
C8 C 0.0264(16) 0.315(3) 0.1713(17) 0.057(5) Uani 0.470(8) 1 d PDU A 1
H8A H -0.0315 0.2655 0.1682 0.085 Uiso 0.470(8) 1 calc PR A 1
H8B H -0.0049 0.3634 0.1444 0.085 Uiso 0.470(8) 1 calc PR A 1
H8C H 0.0381 0.3384 0.2115 0.085 Uiso 0.470(8) 1 calc PR A 1
C6' C 0.3587(19) 0.2710(12) 0.2513(8) 0.064(4) Uani 0.530(8) 1 d PDU A 2
H6'A H 0.4270 0.2786 0.2826 0.097 Uiso 0.530(8) 1 calc PR A 2
H6'B H 0.3703 0.2161 0.2293 0.097 Uiso 0.530(8) 1 calc PR A 2
H6'C H 0.2834 0.2663 0.2684 0.097 Uiso 0.530(8) 1 calc PR A 2
C7' C 0.3074(17) 0.232(2) 0.0865(9) 0.051(4) Uani 0.530(8) 1 d PDU A 2
H7'A H 0.2889 0.1707 0.0726 0.076 Uiso 0.530(8) 1 calc PR A 2
H7'B H 0.3927 0.2358 0.1036 0.076 Uiso 0.530(8) 1 calc PR A 2
H7'C H 0.2915 0.2739 0.0536 0.076 Uiso 0.530(8) 1 calc PR A 2
C8' C 0.0110(12) 0.326(2) 0.1700(14) 0.054(4) Uani 0.530(8) 1 d PDU A 2
H8'A H -0.0422 0.3181 0.1999 0.081 Uiso 0.530(8) 1 calc PR A 2
H8'B H 0.0049 0.2741 0.1440 0.081 Uiso 0.530(8) 1 calc PR A 2
H8'C H -0.0134 0.3805 0.1471 0.081 Uiso 0.530(8) 1 calc PR A 2
C9 C 0.5198(7) 0.4621(5) 0.0986(4) 0.0552(19) Uani 1 1 d . . .
H9A H 0.5427 0.3987 0.1069 0.066 Uiso 1 1 calc R . .
H9B H 0.5838 0.4901 0.0790 0.066 Uiso 1 1 calc R . .
C10 C 0.5133(9) 0.5107(7) 0.1563(5) 0.077(3) Uani 1 1 d . . .
H10A H 0.5159 0.4632 0.1871 0.093 Uiso 1 1 calc R . .
C11 C 0.6111(9) 0.5715(9) 0.1753(5) 0.086(3) Uani 1 1 d . . .
H11A H 0.5969 0.6004 0.2123 0.104 Uiso 1 1 calc R . .
H11B H 0.6130 0.6192 0.1456 0.104 Uiso 1 1 calc R . .
C12 C 0.7371(9) 0.5217(11) 0.1850(5) 0.102(4) Uani 1 1 d . . .
H12A H 0.8014 0.5651 0.1980 0.152 Uiso 1 1 calc R . .
H12B H 0.7522 0.4940 0.1482 0.152 Uiso 1 1 calc R . .
H12C H 0.7360 0.4751 0.2149 0.152 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 C2 1.778(8) . ?
Fe1 C1 1.780(8) . ?
Fe1 P1 2.164(2) . ?
Fe1 S1 2.228(2) . ?
Fe1 S2 2.247(2) . ?
Fe1 Fe2 2.4911(13) . ?
Fe2 C3 1.780(8) . ?
Fe2 C4 1.792(8) . ?
Fe2 C5 1.813(8) . ?
Fe2 S1 2.247(2) . ?
Fe2 S2 2.257(2) . ?
S1 C10 1.860(10) . ?
S2 C9 1.810(8) . ?
P1 O8 1.556(8) . ?
P1 O6' 1.577(8) . ?
P1 O6 1.579(8) . ?
P1 O7' 1.581(7) . ?
P1 O7 1.660(7) . ?
P1 O8' 1.668(7) . ?
O1 C1 1.140(9) . ?
O2 C2 1.142(10) . ?
O3 C3 1.145(9) . ?
O4 C4 1.126(9) . ?
O5 C5 1.129(9) . ?
O6 C6 1.444(9) . ?
O7 C7 1.443(10) . ?
O8 C8 1.449(10) . ?
O6' C6' 1.449(9) . ?
O7' C7' 1.445(9) . ?
O8' C8' 1.452(10) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C6' H6'A 0.9800 . ?
C6' H6'B 0.9800 . ?
C6' H6'C 0.9800 . ?
C7' H7'A 0.9800 . ?
C7' H7'B 0.9800 . ?
C7' H7'C 0.9800 . ?
C8' H8'A 0.9800 . ?
C8' H8'B 0.9800 . ?
C8' H8'C 0.9800 . ?
C9 C10 1.527(14) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.438(14) . ?
C10 H10A 1.0000 . ?
C11 C12 1.577(15) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 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
C2 Fe1 C1 93.7(4) . . ?
C2 Fe1 P1 97.1(2) . . ?
C1 Fe1 P1 97.7(2) . . ?
C2 Fe1 S1 89.9(3) . . ?
C1 Fe1 S1 156.6(2) . . ?
P1 Fe1 S1 104.87(8) . . ?
C2 Fe1 S2 156.7(2) . . ?
C1 Fe1 S2 88.1(2) . . ?
P1 Fe1 S2 105.68(8) . . ?
S1 Fe1 S2 79.80(8) . . ?
C2 Fe1 Fe2 100.3(2) . . ?
C1 Fe1 Fe2 100.1(2) . . ?
P1 Fe1 Fe2 154.20(7) . . ?
S1 Fe1 Fe2 56.55(6) . . ?
S2 Fe1 Fe2 56.62(5) . . ?
C3 Fe2 C4 92.0(3) . . ?
C3 Fe2 C5 99.5(3) . . ?
C4 Fe2 C5 101.6(3) . . ?
C3 Fe2 S1 155.6(2) . . ?
C4 Fe2 S1 89.8(2) . . ?
C5 Fe2 S1 104.0(2) . . ?
C3 Fe2 S2 89.4(2) . . ?
C4 Fe2 S2 155.5(2) . . ?
C5 Fe2 S2 102.3(2) . . ?
S1 Fe2 S2 79.18(8) . . ?
C3 Fe2 Fe1 99.9(2) . . ?
C4 Fe2 Fe1 99.5(2) . . ?
C5 Fe2 Fe1 150.6(2) . . ?
S1 Fe2 Fe1 55.81(6) . . ?
S2 Fe2 Fe1 56.22(5) . . ?
C10 S1 Fe1 105.0(3) . . ?
C10 S1 Fe2 105.3(4) . . ?
Fe1 S1 Fe2 67.65(6) . . ?
C9 S2 Fe1 106.4(3) . . ?
C9 S2 Fe2 103.6(3) . . ?
Fe1 S2 Fe2 67.16(6) . . ?
O8 P1 O6' 118.4(6) . . ?
O8 P1 O6 111.3(6) . . ?
O6' P1 O6 23.5(5) . . ?
O8 P1 O7' 50.0(5) . . ?
O6' P1 O7' 108.3(6) . . ?
O6 P1 O7' 122.7(6) . . ?
O8 P1 O7 96.7(5) . . ?
O6' P1 O7 72.9(6) . . ?
O6 P1 O7 95.8(7) . . ?
O7' P1 O7 49.2(5) . . ?
O8 P1 O8' 45.3(5) . . ?
O6' P1 O8' 95.4(6) . . ?
O6 P1 O8' 76.6(6) . . ?
O7' P1 O8' 93.0(5) . . ?
O7 P1 O8' 129.5(5) . . ?
O8 P1 Fe1 121.2(4) . . ?
O6' P1 Fe1 117.8(4) . . ?
O6 P1 Fe1 113.1(5) . . ?
O7' P1 Fe1 122.3(3) . . ?
O7 P1 Fe1 114.8(4) . . ?
O8' P1 Fe1 114.0(3) . . ?
C6 O6 P1 120.8(11) . . ?
C7 O7 P1 124.1(14) . . ?
C8 O8 P1 118.7(17) . . ?
C6' O6' P1 119.1(11) . . ?
C7' O7' P1 117.6(12) . . ?
C8' O8' P1 120.9(14) . . ?
O1 C1 Fe1 175.6(6) . . ?
O2 C2 Fe1 177.7(7) . . ?
O3 C3 Fe2 177.7(7) . . ?
O4 C4 Fe2 178.6(7) . . ?
O5 C5 Fe2 177.7(7) . . ?
O6 C6 H6A 109.5 . . ?
O6 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
O6 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O7 C7 H7A 109.5 . . ?
O7 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
O7 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O8 C8 H8A 109.5 . . ?
O8 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O8 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O6' C6' H6'A 109.5 . . ?
O6' C6' H6'B 109.5 . . ?
H6'A C6' H6'B 109.5 . . ?
O6' C6' H6'C 109.5 . . ?
H6'A C6' H6'C 109.5 . . ?
H6'B C6' H6'C 109.5 . . ?
O7' C7' H7'A 109.5 . . ?
O7' C7' H7'B 109.5 . . ?
H7'A C7' H7'B 109.5 . . ?
O7' C7' H7'C 109.5 . . ?
H7'A C7' H7'C 109.5 . . ?
H7'B C7' H7'C 109.5 . . ?
O8' C8' H8'A 109.5 . . ?
O8' C8' H8'B 109.5 . . ?
H8'A C8' H8'B 109.5 . . ?
O8' C8' H8'C 109.5 . . ?
H8'A C8' H8'C 109.5 . . ?
H8'B C8' H8'C 109.5 . . ?
C10 C9 S2 112.9(6) . . ?
C10 C9 H9A 109.0 . . ?
S2 C9 H9A 109.0 . . ?
C10 C9 H9B 109.0 . . ?
S2 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
C11 C10 C9 115.9(10) . . ?
C11 C10 S1 111.0(8) . . ?
C9 C10 S1 109.9(6) . . ?
C11 C10 H10A 106.5 . . ?
C9 C10 H10A 106.5 . . ?
S1 C10 H10A 106.5 . . ?
C10 C11 C12 111.8(10) . . ?
C10 C11 H11A 109.3 . . ?
C12 C11 H11A 109.3 . . ?
C10 C11 H11B 109.3 . . ?
C12 C11 H11B 109.3 . . ?
H11A C11 H11B 107.9 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?

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
C2 Fe1 Fe2 C3 -94.1(4) . . . . ?
C1 Fe1 Fe2 C3 1.6(3) . . . . ?
P1 Fe1 Fe2 C3 134.3(3) . . . . ?
S1 Fe1 Fe2 C3 -177.0(2) . . . . ?
S2 Fe1 Fe2 C3 82.6(2) . . . . ?
C2 Fe1 Fe2 C4 -0.3(4) . . . . ?
C1 Fe1 Fe2 C4 95.4(4) . . . . ?
P1 Fe1 Fe2 C4 -131.9(3) . . . . ?
S1 Fe1 Fe2 C4 -83.2(3) . . . . ?
S2 Fe1 Fe2 C4 176.3(3) . . . . ?
C2 Fe1 Fe2 C5 135.2(5) . . . . ?
C1 Fe1 Fe2 C5 -129.2(5) . . . . ?
P1 Fe1 Fe2 C5 3.6(5) . . . . ?
S1 Fe1 Fe2 C5 52.3(5) . . . . ?
S2 Fe1 Fe2 C5 -48.2(5) . . . . ?
C2 Fe1 Fe2 S1 82.9(3) . . . . ?
C1 Fe1 Fe2 S1 178.6(2) . . . . ?
P1 Fe1 Fe2 S1 -48.70(17) . . . . ?
S2 Fe1 Fe2 S1 -100.44(9) . . . . ?
C2 Fe1 Fe2 S2 -176.7(3) . . . . ?
C1 Fe1 Fe2 S2 -81.0(2) . . . . ?
P1 Fe1 Fe2 S2 51.75(17) . . . . ?
S1 Fe1 Fe2 S2 100.44(9) . . . . ?
C2 Fe1 S1 C10 156.8(5) . . . . ?
C1 Fe1 S1 C10 -104.2(7) . . . . ?
P1 Fe1 S1 C10 59.5(4) . . . . ?
S2 Fe1 S1 C10 -44.1(4) . . . . ?
Fe2 Fe1 S1 C10 -100.7(4) . . . . ?
C2 Fe1 S1 Fe2 -102.5(2) . . . . ?
C1 Fe1 S1 Fe2 -3.5(6) . . . . ?
P1 Fe1 S1 Fe2 160.23(8) . . . . ?
S2 Fe1 S1 Fe2 56.55(6) . . . . ?
C3 Fe2 S1 C10 107.4(7) . . . . ?
C4 Fe2 S1 C10 -158.2(4) . . . . ?
C5 Fe2 S1 C10 -56.3(4) . . . . ?
S2 Fe2 S1 C10 43.8(3) . . . . ?
Fe1 Fe2 S1 C10 100.2(3) . . . . ?
C3 Fe2 S1 Fe1 7.3(6) . . . . ?
C4 Fe2 S1 Fe1 101.6(3) . . . . ?
C5 Fe2 S1 Fe1 -156.4(2) . . . . ?
S2 Fe2 S1 Fe1 -56.33(6) . . . . ?
C2 Fe1 S2 C9 106.5(8) . . . . ?
C1 Fe1 S2 C9 -158.5(3) . . . . ?
P1 Fe1 S2 C9 -61.0(3) . . . . ?
S1 Fe1 S2 C9 41.7(3) . . . . ?
Fe2 Fe1 S2 C9 98.2(3) . . . . ?
C2 Fe1 S2 Fe2 8.4(7) . . . . ?
C1 Fe1 S2 Fe2 103.4(2) . . . . ?
P1 Fe1 S2 Fe2 -159.21(8) . . . . ?
S1 Fe1 S2 Fe2 -56.48(7) . . . . ?
C3 Fe2 S2 C9 155.3(4) . . . . ?
C4 Fe2 S2 C9 -111.1(7) . . . . ?
C5 Fe2 S2 C9 55.7(4) . . . . ?
S1 Fe2 S2 C9 -46.4(3) . . . . ?
Fe1 Fe2 S2 C9 -102.3(3) . . . . ?
C3 Fe2 S2 Fe1 -102.4(2) . . . . ?
C4 Fe2 S2 Fe1 -8.7(7) . . . . ?
C5 Fe2 S2 Fe1 158.0(2) . . . . ?
S1 Fe2 S2 Fe1 55.91(7) . . . . ?
C2 Fe1 P1 O8 63.5(5) . . . . ?
C1 Fe1 P1 O8 -31.2(5) . . . . ?
S1 Fe1 P1 O8 155.2(5) . . . . ?
S2 Fe1 P1 O8 -121.4(5) . . . . ?
Fe2 Fe1 P1 O8 -164.4(5) . . . . ?
C2 Fe1 P1 O6' -98.0(6) . . . . ?
C1 Fe1 P1 O6' 167.3(6) . . . . ?
S1 Fe1 P1 O6' -6.3(6) . . . . ?
S2 Fe1 P1 O6' 77.1(6) . . . . ?
Fe2 Fe1 P1 O6' 34.2(6) . . . . ?
C2 Fe1 P1 O6 -72.5(7) . . . . ?
C1 Fe1 P1 O6 -167.2(7) . . . . ?
S1 Fe1 P1 O6 19.2(6) . . . . ?
S2 Fe1 P1 O6 102.6(6) . . . . ?
Fe2 Fe1 P1 O6 59.6(7) . . . . ?
C2 Fe1 P1 O7' 123.0(5) . . . . ?
C1 Fe1 P1 O7' 28.3(5) . . . . ?
S1 Fe1 P1 O7' -145.2(4) . . . . ?
S2 Fe1 P1 O7' -61.9(4) . . . . ?
Fe2 Fe1 P1 O7' -104.8(4) . . . . ?
C2 Fe1 P1 O7 179.0(5) . . . . ?
C1 Fe1 P1 O7 84.3(5) . . . . ?
S1 Fe1 P1 O7 -89.3(4) . . . . ?
S2 Fe1 P1 O7 -5.9(4) . . . . ?
Fe2 Fe1 P1 O7 -48.9(5) . . . . ?
C2 Fe1 P1 O8' 12.6(5) . . . . ?
C1 Fe1 P1 O8' -82.1(4) . . . . ?
S1 Fe1 P1 O8' 104.3(4) . . . . ?
S2 Fe1 P1 O8' -172.3(4) . . . . ?
Fe2 Fe1 P1 O8' 144.7(4) . . . . ?
O8 P1 O6 C6 36.0(16) . . . . ?
O6' P1 O6 C6 -77(2) . . . . ?
O7' P1 O6 C6 -19.3(17) . . . . ?
O7 P1 O6 C6 -63.6(14) . . . . ?
O8' P1 O6 C6 65.6(14) . . . . ?
Fe1 P1 O6 C6 176.3(12) . . . . ?
O8 P1 O7 C7 63(2) . . . . ?
O6' P1 O7 C7 -180(2) . . . . ?
O6 P1 O7 C7 175.0(19) . . . . ?
O7' P1 O7 C7 46.0(19) . . . . ?
O8' P1 O7 C7 98(2) . . . . ?
Fe1 P1 O7 C7 -66.2(19) . . . . ?
O6' P1 O8 C8 103(2) . . . . ?
O6 P1 O8 C8 79(2) . . . . ?
O7' P1 O8 C8 -166(2) . . . . ?
O7 P1 O8 C8 177(2) . . . . ?
O8' P1 O8 C8 36(2) . . . . ?
Fe1 P1 O8 C8 -58(2) . . . . ?
O8 P1 O6' C6' 12.3(15) . . . . ?
O6 P1 O6' C6' 90(2) . . . . ?
O7' P1 O6' C6' -41.5(14) . . . . ?
O7 P1 O6' C6' -76.2(13) . . . . ?
O8' P1 O6' C6' 53.5(13) . . . . ?
Fe1 P1 O6' C6' 174.3(11) . . . . ?
O8 P1 O7' C7' 160.7(16) . . . . ?
O6' P1 O7' C7' -87.1(14) . . . . ?
O6 P1 O7' C7' -107.8(15) . . . . ?
O7 P1 O7' C7' -41.1(14) . . . . ?
O8' P1 O7' C7' 176.1(14) . . . . ?
Fe1 P1 O7' C7' 55.1(14) . . . . ?
O8 P1 O8' C8' -49.6(18) . . . . ?
O6' P1 O8' C8' -174.9(18) . . . . ?
O6 P1 O8' C8' 170.9(18) . . . . ?
O7' P1 O8' C8' -66.2(17) . . . . ?
O7 P1 O8' C8' -102.6(18) . . . . ?
Fe1 P1 O8' C8' 61.3(17) . . . . ?
C2 Fe1 C1 O1 110(9) . . . . ?
P1 Fe1 C1 O1 -153(9) . . . . ?
S1 Fe1 C1 O1 11(9) . . . . ?
S2 Fe1 C1 O1 -47(9) . . . . ?
Fe2 Fe1 C1 O1 8(9) . . . . ?
C1 Fe1 C2 O2 -114(20) . . . . ?
P1 Fe1 C2 O2 148(20) . . . . ?
S1 Fe1 C2 O2 43(20) . . . . ?
S2 Fe1 C2 O2 -20(20) . . . . ?
Fe2 Fe1 C2 O2 -13(20) . . . . ?
C4 Fe2 C3 O3 180(100) . . . . ?
C5 Fe2 C3 O3 78(18) . . . . ?
S1 Fe2 C3 O3 -86(18) . . . . ?
S2 Fe2 C3 O3 -25(18) . . . . ?
Fe1 Fe2 C3 O3 -80(18) . . . . ?
C3 Fe2 C4 O4 143(34) . . . . ?
C5 Fe2 C4 O4 -117(34) . . . . ?
S1 Fe2 C4 O4 -13(34) . . . . ?
S2 Fe2 C4 O4 50(34) . . . . ?
Fe1 Fe2 C4 O4 43(34) . . . . ?
C3 Fe2 C5 O5 18(17) . . . . ?
C4 Fe2 C5 O5 -76(17) . . . . ?
S1 Fe2 C5 O5 -169(17) . . . . ?
S2 Fe2 C5 O5 109(17) . . . . ?
Fe1 Fe2 C5 O5 148(17) . . . . ?
Fe1 S2 C9 C10 -29.2(7) . . . . ?
Fe2 S2 C9 C10 40.6(7) . . . . ?
S2 C9 C10 C11 -132.8(9) . . . . ?
S2 C9 C10 S1 -5.9(9) . . . . ?
Fe1 S1 C10 C11 168.5(8) . . . . ?
Fe2 S1 C10 C11 98.1(9) . . . . ?
Fe1 S1 C10 C9 39.0(8) . . . . ?
Fe2 S1 C10 C9 -31.4(8) . . . . ?
C9 C10 C11 C12 -60.4(14) . . . . ?
S1 C10 C11 C12 173.3(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.411
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.148
