# 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 2020

####################################################################### 
# 
# 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. 
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data_FO5484
_database_code_depnum_ccdc_archive 'CCDC 2026923'
_audit_update_record             
;
2020-09-02 deposited with the CCDC.	2020-11-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H25 Fe2 O5 P S2 Sn'
_chemical_formula_sum            'C27 H25 Fe2 O5 P S2 Sn'
_chemical_formula_weight         754.95

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'
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.7998(2)
_cell_length_b                   10.5057(2)
_cell_length_c                   16.7575(3)
_cell_angle_alpha                106.986(1)
_cell_angle_beta                 91.930(1)
_cell_angle_gamma                114.973(1)
_cell_volume                     1470.99(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    9131
_cell_measurement_theta_min      2.272
_cell_measurement_theta_max      27.362

_exptl_crystal_description       prism
_exptl_crystal_colour            red-brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_F_000             752
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.042
_exptl_crystal_size_mid          0.038
_exptl_crystal_size_min          0.032
_exptl_absorpt_coefficient_mu    2.047
_shelx_estimated_absorpt_T_min   0.919
_shelx_estimated_absorpt_T_max   0.937
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6677
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi + omega - scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9131
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_av_R_equivalents  0.0142
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.272
_diffrn_reflns_theta_max         27.362
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             6587
_reflns_number_gt                6284
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+2.0735P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6587
_refine_ls_number_parameters     345
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0254
_refine_ls_R_factor_gt           0.0235
_refine_ls_wR_factor_ref         0.0533
_refine_ls_wR_factor_gt          0.0517
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.003
_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_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
Sn1 Sn 0.28262(2) 0.61075(2) 0.91788(2) 0.02260(4) Uani 1 1 d . . . . .
Fe1 Fe 0.71546(3) 0.82195(3) 0.88756(2) 0.01996(7) Uani 1 1 d . . . . .
Fe2 Fe 0.58745(3) 0.81191(3) 0.75171(2) 0.01785(6) Uani 1 1 d . . . . .
S1 S 0.54754(6) 0.60651(5) 0.78710(3) 0.02072(10) Uani 1 1 d . . . . .
S2 S 0.54024(5) 0.91124(5) 0.88025(3) 0.01847(10) Uani 1 1 d . . . . .
P1 P 0.38339(6) 0.75059(6) 0.65795(3) 0.01766(10) Uani 1 1 d . . . . .
O1 O 0.7255(2) 0.7148(2) 1.03034(11) 0.0359(4) Uani 1 1 d . . . . .
O2 O 0.9556(2) 0.7563(2) 0.81390(12) 0.0459(5) Uani 1 1 d . . . . .
O3 O 0.92772(19) 1.1394(2) 0.97080(12) 0.0422(4) Uani 1 1 d . . . . .
O4 O 0.7373(2) 0.7028(2) 0.61952(11) 0.0370(4) Uani 1 1 d . . . . .
O5 O 0.7790(2) 1.11751(19) 0.75885(13) 0.0431(5) Uani 1 1 d . . . . .
C1 C 0.3754(3) 0.5002(2) 0.82265(13) 0.0255(4) Uani 1 1 d . . . . .
H1A H 0.395538 0.430039 0.843824 0.031 Uiso 1 1 calc R U . . .
H1B H 0.293574 0.438958 0.771838 0.031 Uiso 1 1 calc R U . . .
C2 C 0.3440(2) 0.8158(2) 0.89443(14) 0.0226(4) Uani 1 1 d . . . . .
H2A H 0.274754 0.795254 0.842893 0.027 Uiso 1 1 calc R U . . .
H2B H 0.325510 0.884356 0.942473 0.027 Uiso 1 1 calc R U . . .
C3 C 0.3744(3) 0.6599(3) 1.04683(14) 0.0320(5) Uani 1 1 d . . . . .
H3A H 0.414353 0.589839 1.049723 0.048 Uiso 1 1 calc R U . . .
H3B H 0.293537 0.650300 1.080907 0.048 Uiso 1 1 calc R U . . .
H3C H 0.457283 0.762042 1.068982 0.048 Uiso 1 1 calc R U . . .
C4 C 0.0393(3) 0.4827(3) 0.89135(16) 0.0392(6) Uani 1 1 d . . . . .
H4A H 0.011323 0.392617 0.906436 0.059 Uiso 1 1 calc R U . . .
H4B H 0.001608 0.454337 0.830782 0.059 Uiso 1 1 calc R U . . .
H4C H -0.006756 0.542463 0.924673 0.059 Uiso 1 1 calc R U . . .
C5 C 0.7170(2) 0.7586(2) 0.97643(14) 0.0257(4) Uani 1 1 d . . . . .
C6 C 0.8625(3) 0.7819(3) 0.84283(14) 0.0298(5) Uani 1 1 d . . . . .
C7 C 0.8467(2) 1.0158(3) 0.93874(15) 0.0280(5) Uani 1 1 d . . . . .
C8 C 0.6781(2) 0.7447(2) 0.67151(14) 0.0254(4) Uani 1 1 d . . . . .
C9 C 0.7008(3) 0.9973(3) 0.75535(14) 0.0278(5) Uani 1 1 d . . . . .
C10 C 0.2335(2) 0.5611(2) 0.63818(12) 0.0182(4) Uani 1 1 d . . . . .
C11 C 0.0936(2) 0.5321(2) 0.66516(13) 0.0223(4) Uani 1 1 d . . . . .
H11A H 0.070686 0.612189 0.691486 0.027 Uiso 1 1 calc R U . . .
C12 C -0.0123(2) 0.3861(3) 0.65357(14) 0.0269(4) Uani 1 1 d . . . . .
H12A H -0.106994 0.367074 0.672599 0.032 Uiso 1 1 calc R U . . .
C13 C 0.0192(3) 0.2686(2) 0.61454(14) 0.0279(5) Uani 1 1 d . . . . .
H13A H -0.054538 0.169005 0.605642 0.034 Uiso 1 1 calc R U . . .
C14 C 0.1586(3) 0.2963(2) 0.58840(13) 0.0268(4) Uani 1 1 d . . . . .
H14A H 0.180536 0.215567 0.561951 0.032 Uiso 1 1 calc R U . . .
C15 C 0.2661(2) 0.4413(2) 0.60071(13) 0.0221(4) Uani 1 1 d . . . . .
H15A H 0.362201 0.459739 0.583716 0.027 Uiso 1 1 calc R U . . .
C16 C 0.2820(2) 0.8656(2) 0.67731(13) 0.0199(4) Uani 1 1 d . . . . .
C17 C 0.3314(2) 0.9913(2) 0.74988(13) 0.0236(4) Uani 1 1 d . . . . .
H17A H 0.418526 1.018013 0.789657 0.028 Uiso 1 1 calc R U . . .
C18 C 0.2538(3) 1.0778(3) 0.76439(15) 0.0295(5) Uani 1 1 d . . . . .
H18A H 0.287174 1.162299 0.814599 0.035 Uiso 1 1 calc R U . . .
C19 C 0.1289(3) 1.0423(3) 0.70669(15) 0.0296(5) Uani 1 1 d . . . . .
H19A H 0.075876 1.101486 0.717267 0.036 Uiso 1 1 calc R U . . .
C20 C 0.0807(2) 0.9193(3) 0.63276(14) 0.0264(4) Uani 1 1 d . . . . .
H20A H -0.004174 0.895505 0.592286 0.032 Uiso 1 1 calc R U . . .
C21 C 0.1562(2) 0.8315(2) 0.61808(13) 0.0228(4) Uani 1 1 d . . . . .
H21A H 0.122739 0.747615 0.567553 0.027 Uiso 1 1 calc R U . . .
C22 C 0.4262(2) 0.7522(3) 0.55235(14) 0.0242(4) Uani 1 1 d . . . . .
C23 C 0.5508(3) 0.8785(3) 0.54800(17) 0.0365(6) Uani 1 1 d . . . . .
H23A H 0.609585 0.958830 0.598640 0.044 Uiso 1 1 calc R U . . .
C24 C 0.5893(3) 0.8873(4) 0.4699(2) 0.0479(7) Uani 1 1 d . . . . .
H24A H 0.673469 0.974140 0.467536 0.057 Uiso 1 1 calc R U . . .
C25 C 0.5065(4) 0.7714(4) 0.39640(18) 0.0473(8) Uani 1 1 d . . . . .
H25A H 0.534534 0.777120 0.343383 0.057 Uiso 1 1 calc R U . . .
C26 C 0.3828(3) 0.6469(3) 0.39956(16) 0.0395(6) Uani 1 1 d . . . . .
H26A H 0.325297 0.566878 0.348547 0.047 Uiso 1 1 calc R U . . .
C27 C 0.3409(3) 0.6372(3) 0.47724(14) 0.0292(5) Uani 1 1 d . . . . .
H27A H 0.253906 0.551669 0.478725 0.035 Uiso 1 1 calc R U . . .


_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
Sn1 C4 2.137(2) . ?
Sn1 C3 2.138(2) . ?
Sn1 C2 2.139(2) . ?
Sn1 C1 2.151(2) . ?
Fe1 C6 1.794(2) . ?
Fe1 C7 1.798(2) . ?
Fe1 C5 1.802(2) . ?
Fe1 S1 2.2599(6) . ?
Fe1 S2 2.2927(6) . ?
Fe1 Fe2 2.5146(4) . ?
Fe2 C9 1.769(2) . ?
Fe2 C8 1.775(2) . ?
Fe2 P1 2.2342(6) . ?
Fe2 S2 2.2592(5) . ?
Fe2 S1 2.2829(6) . ?
S1 C1 1.820(2) . ?
S2 C2 1.817(2) . ?
P1 C10 1.829(2) . ?
P1 C16 1.833(2) . ?
P1 C22 1.835(2) . ?
O1 C5 1.143(3) . ?
O2 C6 1.141(3) . ?
O3 C7 1.139(3) . ?
O4 C8 1.147(3) . ?
O5 C9 1.150(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C10 C11 1.395(3) . ?
C10 C15 1.404(3) . ?
C11 C12 1.391(3) . ?
C11 H11A 0.9500 . ?
C12 C13 1.383(3) . ?
C12 H12A 0.9500 . ?
C13 C14 1.386(3) . ?
C13 H13A 0.9500 . ?
C14 C15 1.385(3) . ?
C14 H14A 0.9500 . ?
C15 H15A 0.9500 . ?
C16 C17 1.393(3) . ?
C16 C21 1.403(3) . ?
C17 C18 1.390(3) . ?
C17 H17A 0.9500 . ?
C18 C19 1.377(3) . ?
C18 H18A 0.9500 . ?
C19 C20 1.392(3) . ?
C19 H19A 0.9500 . ?
C20 C21 1.383(3) . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9500 . ?
C22 C27 1.389(3) . ?
C22 C23 1.397(3) . ?
C23 C24 1.392(3) . ?
C23 H23A 0.9500 . ?
C24 C25 1.372(5) . ?
C24 H24A 0.9500 . ?
C25 C26 1.374(4) . ?
C25 H25A 0.9500 . ?
C26 C27 1.397(3) . ?
C26 H26A 0.9500 . ?
C27 H27A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 Sn1 C3 111.39(9) . . ?
C4 Sn1 C2 109.74(10) . . ?
C3 Sn1 C2 108.86(9) . . ?
C4 Sn1 C1 108.29(9) . . ?
C3 Sn1 C1 116.22(9) . . ?
C2 Sn1 C1 101.85(8) . . ?
C6 Fe1 C7 92.03(11) . . ?
C6 Fe1 C5 97.86(10) . . ?
C7 Fe1 C5 98.78(10) . . ?
C6 Fe1 S1 86.25(8) . . ?
C7 Fe1 S1 160.83(8) . . ?
C5 Fe1 S1 100.36(7) . . ?
C6 Fe1 S2 148.36(8) . . ?
C7 Fe1 S2 83.65(7) . . ?
C5 Fe1 S2 113.78(7) . . ?
S1 Fe1 S2 87.83(2) . . ?
C6 Fe1 Fe2 95.60(8) . . ?
C7 Fe1 Fe2 104.47(8) . . ?
C5 Fe1 Fe2 152.61(7) . . ?
S1 Fe1 Fe2 56.828(16) . . ?
S2 Fe1 Fe2 55.833(15) . . ?
C9 Fe2 C8 90.82(10) . . ?
C9 Fe2 P1 99.56(8) . . ?
C8 Fe2 P1 92.67(7) . . ?
C9 Fe2 S2 86.88(7) . . ?
C8 Fe2 S2 161.55(7) . . ?
P1 Fe2 S2 105.76(2) . . ?
C9 Fe2 S1 152.67(8) . . ?
C8 Fe2 S1 85.58(7) . . ?
P1 Fe2 S1 107.66(2) . . ?
S2 Fe2 S1 88.09(2) . . ?
C9 Fe2 Fe1 99.43(8) . . ?
C8 Fe2 Fe1 105.41(7) . . ?
P1 Fe2 Fe1 153.474(19) . . ?
S2 Fe2 Fe1 57.106(16) . . ?
S1 Fe2 Fe1 55.956(16) . . ?
C1 S1 Fe1 114.33(7) . . ?
C1 S1 Fe2 123.79(8) . . ?
Fe1 S1 Fe2 67.216(17) . . ?
C2 S2 Fe2 114.60(7) . . ?
C2 S2 Fe1 123.07(7) . . ?
Fe2 S2 Fe1 67.061(17) . . ?
C10 P1 C16 104.30(9) . . ?
C10 P1 C22 103.99(10) . . ?
C16 P1 C22 100.60(9) . . ?
C10 P1 Fe2 112.81(7) . . ?
C16 P1 Fe2 119.78(7) . . ?
C22 P1 Fe2 113.52(7) . . ?
S1 C1 Sn1 120.96(10) . . ?
S1 C1 H1A 107.1 . . ?
Sn1 C1 H1A 107.1 . . ?
S1 C1 H1B 107.1 . . ?
Sn1 C1 H1B 107.1 . . ?
H1A C1 H1B 106.8 . . ?
S2 C2 Sn1 115.93(10) . . ?
S2 C2 H2A 108.3 . . ?
Sn1 C2 H2A 108.3 . . ?
S2 C2 H2B 108.3 . . ?
Sn1 C2 H2B 108.3 . . ?
H2A C2 H2B 107.4 . . ?
Sn1 C3 H3A 109.5 . . ?
Sn1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Sn1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Sn1 C4 H4A 109.5 . . ?
Sn1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Sn1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O1 C5 Fe1 174.88(19) . . ?
O2 C6 Fe1 179.6(2) . . ?
O3 C7 Fe1 178.6(2) . . ?
O4 C8 Fe2 179.2(2) . . ?
O5 C9 Fe2 177.5(2) . . ?
C11 C10 C15 119.00(19) . . ?
C11 C10 P1 122.47(15) . . ?
C15 C10 P1 118.31(15) . . ?
C12 C11 C10 120.1(2) . . ?
C12 C11 H11A 119.9 . . ?
C10 C11 H11A 119.9 . . ?
C13 C12 C11 120.4(2) . . ?
C13 C12 H12A 119.8 . . ?
C11 C12 H12A 119.8 . . ?
C12 C13 C14 119.9(2) . . ?
C12 C13 H13A 120.0 . . ?
C14 C13 H13A 120.0 . . ?
C15 C14 C13 120.2(2) . . ?
C15 C14 H14A 119.9 . . ?
C13 C14 H14A 119.9 . . ?
C14 C15 C10 120.29(19) . . ?
C14 C15 H15A 119.9 . . ?
C10 C15 H15A 119.9 . . ?
C17 C16 C21 118.72(19) . . ?
C17 C16 P1 120.55(16) . . ?
C21 C16 P1 120.70(15) . . ?
C18 C17 C16 120.3(2) . . ?
C18 C17 H17A 119.8 . . ?
C16 C17 H17A 119.8 . . ?
C19 C18 C17 120.6(2) . . ?
C19 C18 H18A 119.7 . . ?
C17 C18 H18A 119.7 . . ?
C18 C19 C20 119.7(2) . . ?
C18 C19 H19A 120.2 . . ?
C20 C19 H19A 120.2 . . ?
C21 C20 C19 120.2(2) . . ?
C21 C20 H20A 119.9 . . ?
C19 C20 H20A 119.9 . . ?
C20 C21 C16 120.5(2) . . ?
C20 C21 H21A 119.8 . . ?
C16 C21 H21A 119.8 . . ?
C27 C22 C23 118.6(2) . . ?
C27 C22 P1 123.99(17) . . ?
C23 C22 P1 117.40(18) . . ?
C24 C23 C22 120.4(3) . . ?
C24 C23 H23A 119.8 . . ?
C22 C23 H23A 119.8 . . ?
C25 C24 C23 120.4(3) . . ?
C25 C24 H24A 119.8 . . ?
C23 C24 H24A 119.8 . . ?
C24 C25 C26 119.9(2) . . ?
C24 C25 H25A 120.1 . . ?
C26 C25 H25A 120.1 . . ?
C25 C26 C27 120.5(3) . . ?
C25 C26 H26A 119.8 . . ?
C27 C26 H26A 119.8 . . ?
C22 C27 C26 120.2(2) . . ?
C22 C27 H27A 119.9 . . ?
C26 C27 H27A 119.9 . . ?

_refine_diff_density_max         0.388
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.067

####################################################################### 
# 
# 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_FO5606
_database_code_depnum_ccdc_archive 'CCDC 2026924'
_audit_update_record             
;
2020-09-02 deposited with the CCDC.	2020-11-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H19 Fe2 O8 P S2 Sn'
_chemical_formula_sum            'C12 H19 Fe2 O8 P S2 Sn'
_chemical_formula_weight         616.75

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'
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.6675(3)
_cell_length_b                   10.2531(3)
_cell_length_c                   12.5768(3)
_cell_angle_alpha                102.077(1)
_cell_angle_beta                 103.608(1)
_cell_angle_gamma                109.654(1)
_cell_volume                     1082.95(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    6883
_cell_measurement_theta_min      2.438
_cell_measurement_theta_max      27.101

_exptl_crystal_description       prism
_exptl_crystal_colour            red-brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.891
_exptl_crystal_F_000             608
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.046
_exptl_crystal_size_mid          0.042
_exptl_crystal_size_min          0.038
_exptl_absorpt_coefficient_mu    2.765
_shelx_estimated_absorpt_T_min   0.883
_shelx_estimated_absorpt_T_max   0.902
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6397
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi + omega - scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6883
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_av_R_equivalents  0.0149
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.438
_diffrn_reflns_theta_max         27.101
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             4731
_reflns_number_gt                4560
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+1.4184P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4731
_refine_ls_number_parameters     256
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0211
_refine_ls_R_factor_gt           0.0200
_refine_ls_wR_factor_ref         0.0474
_refine_ls_wR_factor_gt          0.0467
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.099
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.002

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 0.77886(3) 0.57408(3) 0.37850(2) 0.01624(7) Uani 1 1 d . . . . .
Fe2 Fe 0.70883(3) 0.76075(3) 0.30105(2) 0.01462(7) Uani 1 1 d . . . . .
Sn1 Sn 0.31398(2) 0.34303(2) 0.19952(2) 0.01725(4) Uani 1 1 d . . . . .
S1 S 0.59400(6) 0.65087(5) 0.41298(4) 0.01463(10) Uani 1 1 d . . . . .
S2 S 0.67156(6) 0.54081(5) 0.18815(4) 0.01656(10) Uani 1 1 d . . . . .
P1 P 0.53068(6) 0.80939(6) 0.19950(4) 0.01703(11) Uani 1 1 d . . . . .
O1 O 1.0595(2) 0.5990(3) 0.31863(19) 0.0499(6) Uani 1 1 d . . . . .
O2 O 0.9637(2) 0.7467(2) 0.62006(14) 0.0358(4) Uani 1 1 d . . . . .
O3 O 0.6944(2) 0.28200(19) 0.40632(17) 0.0394(4) Uani 1 1 d . . . . .
O4 O 0.8404(2) 1.02779(18) 0.49777(14) 0.0321(4) Uani 1 1 d . . . . .
O5 O 0.9547(2) 0.8746(2) 0.20522(18) 0.0479(5) Uani 1 1 d . . . . .
O6 O 0.4709(2) 0.92161(18) 0.26221(14) 0.0269(4) Uani 1 1 d . . . . .
O7 O 0.5636(2) 0.88297(16) 0.10239(13) 0.0247(3) Uani 1 1 d . . . . .
O8 O 0.37749(18) 0.66773(16) 0.12423(13) 0.0228(3) Uani 1 1 d . . . . .
C1 C 0.3911(2) 0.5238(2) 0.35163(18) 0.0190(4) Uani 1 1 d . . . . .
C2 C 0.4769(3) 0.4013(2) 0.11088(18) 0.0208(4) Uani 1 1 d . . . . .
C3 C 0.3048(3) 0.1501(3) 0.2421(3) 0.0359(6) Uani 1 1 d . . . . .
H3A H 0.401403 0.137849 0.243532 0.054 Uiso 1 1 calc R U . . .
H3B H 0.216115 0.065388 0.184252 0.054 Uiso 1 1 calc R U . . .
H3C H 0.292698 0.158556 0.318153 0.054 Uiso 1 1 calc R U . . .
C4 C 0.0861(3) 0.3050(3) 0.0947(2) 0.0365(6) Uani 1 1 d . . . . .
H4A H 0.086254 0.396014 0.081783 0.055 Uiso 1 1 calc R U . . .
H4B H 0.011248 0.270432 0.133861 0.055 Uiso 1 1 calc R U . . .
H4C H 0.056567 0.231063 0.020461 0.055 Uiso 1 1 calc R U . . .
C5 C 0.9510(3) 0.5894(3) 0.3432(2) 0.0297(5) Uani 1 1 d . . . . .
C6 C 0.8923(3) 0.6795(2) 0.52566(19) 0.0224(4) Uani 1 1 d . . . . .
C7 C 0.7234(3) 0.3939(3) 0.39355(19) 0.0239(5) Uani 1 1 d . . . . .
C8 C 0.7905(3) 0.9239(2) 0.42045(19) 0.0214(4) Uani 1 1 d . . . . .
C9 C 0.8584(3) 0.8316(3) 0.2431(2) 0.0274(5) Uani 1 1 d . . . . .
C10 C 0.4063(4) 0.8977(3) 0.3517(2) 0.0395(7) Uani 1 1 d . . . . .
H10A H 0.400597 0.987424 0.392185 0.059 Uiso 1 1 calc R U . . .
H10B H 0.472717 0.870076 0.406357 0.059 Uiso 1 1 calc R U . . .
H10C H 0.301540 0.819160 0.317719 0.059 Uiso 1 1 calc R U . . .
C11 C 0.6739(4) 1.0316(3) 0.1348(2) 0.0398(7) Uani 1 1 d . . . . .
H11A H 0.709871 1.047743 0.070159 0.060 Uiso 1 1 calc R U . . .
H11B H 0.762895 1.050718 0.201469 0.060 Uiso 1 1 calc R U . . .
H11C H 0.623966 1.097646 0.154884 0.060 Uiso 1 1 calc R U . . .
C12 C 0.2416(3) 0.6780(3) 0.0533(2) 0.0318(5) Uani 1 1 d . . . . .
H12A H 0.147694 0.593813 0.043437 0.048 Uiso 1 1 calc R U . . .
H12B H 0.251539 0.679152 -0.022355 0.048 Uiso 1 1 calc R U . . .
H12C H 0.234011 0.768064 0.090847 0.048 Uiso 1 1 calc R U . . .
H1B H 0.376(3) 0.491(3) 0.413(2) 0.032(7) Uiso 1 1 d . . . . .
H1A H 0.330(3) 0.578(3) 0.336(2) 0.026(7) Uiso 1 1 d . . . . .
H2B H 0.435(3) 0.432(3) 0.052(2) 0.032(7) Uiso 1 1 d . . . . .
H2A H 0.492(3) 0.315(3) 0.078(2) 0.026(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
Fe1 C5 1.787(2) . ?
Fe1 C6 1.791(2) . ?
Fe1 C7 1.806(2) . ?
Fe1 S1 2.2738(5) . ?
Fe1 S2 2.2750(6) . ?
Fe1 Fe2 2.5322(4) . ?
Fe2 C9 1.778(2) . ?
Fe2 C8 1.783(2) . ?
Fe2 P1 2.1576(6) . ?
Fe2 S1 2.2452(5) . ?
Fe2 S2 2.2592(6) . ?
Sn1 C2 2.133(2) . ?
Sn1 C3 2.134(2) . ?
Sn1 C1 2.137(2) . ?
Sn1 C4 2.141(2) . ?
S1 C1 1.814(2) . ?
S2 C2 1.811(2) . ?
P1 O8 1.5866(16) . ?
P1 O6 1.6009(16) . ?
P1 O7 1.6028(15) . ?
O1 C5 1.141(3) . ?
O2 C6 1.146(3) . ?
O3 C7 1.142(3) . ?
O4 C8 1.146(3) . ?
O5 C9 1.144(3) . ?
O6 C10 1.435(3) . ?
O7 C11 1.438(3) . ?
O8 C12 1.454(3) . ?
C1 H1B 0.93(3) . ?
C1 H1A 0.95(3) . ?
C2 H2B 0.92(3) . ?
C2 H2A 0.96(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
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
C5 Fe1 C6 91.09(11) . . ?
C5 Fe1 C7 99.13(11) . . ?
C6 Fe1 C7 98.92(10) . . ?
C5 Fe1 S1 155.15(9) . . ?
C6 Fe1 S1 85.52(7) . . ?
C7 Fe1 S1 105.71(7) . . ?
C5 Fe1 S2 84.29(8) . . ?
C6 Fe1 S2 154.96(7) . . ?
C7 Fe1 S2 106.11(7) . . ?
S1 Fe1 S2 88.44(2) . . ?
C5 Fe1 Fe2 101.58(8) . . ?
C6 Fe1 Fe2 101.57(7) . . ?
C7 Fe1 Fe2 150.40(7) . . ?
S1 Fe1 Fe2 55.387(15) . . ?
S2 Fe1 Fe2 55.755(15) . . ?
C9 Fe2 C8 91.66(10) . . ?
C9 Fe2 P1 99.16(8) . . ?
C8 Fe2 P1 97.01(7) . . ?
C9 Fe2 S1 157.41(8) . . ?
C8 Fe2 S1 86.15(7) . . ?
P1 Fe2 S1 103.43(2) . . ?
C9 Fe2 S2 84.96(8) . . ?
C8 Fe2 S2 160.25(7) . . ?
P1 Fe2 S2 102.74(2) . . ?
S1 Fe2 S2 89.54(2) . . ?
C9 Fe2 Fe1 102.98(8) . . ?
C8 Fe2 Fe1 105.91(7) . . ?
P1 Fe2 Fe1 147.38(2) . . ?
S1 Fe2 Fe1 56.457(15) . . ?
S2 Fe2 Fe1 56.348(16) . . ?
C2 Sn1 C3 110.62(10) . . ?
C2 Sn1 C1 106.62(8) . . ?
C3 Sn1 C1 110.88(10) . . ?
C2 Sn1 C4 110.49(10) . . ?
C3 Sn1 C4 108.74(11) . . ?
C1 Sn1 C4 109.49(10) . . ?
C1 S1 Fe2 119.09(7) . . ?
C1 S1 Fe1 119.05(7) . . ?
Fe2 S1 Fe1 68.155(17) . . ?
C2 S2 Fe2 120.69(8) . . ?
C2 S2 Fe1 118.54(7) . . ?
Fe2 S2 Fe1 67.897(17) . . ?
O8 P1 O6 104.99(9) . . ?
O8 P1 O7 100.33(8) . . ?
O6 P1 O7 96.97(9) . . ?
O8 P1 Fe2 112.76(6) . . ?
O6 P1 Fe2 119.43(6) . . ?
O7 P1 Fe2 119.48(7) . . ?
C10 O6 P1 121.44(15) . . ?
C11 O7 P1 120.17(15) . . ?
C12 O8 P1 121.17(14) . . ?
S1 C1 Sn1 120.46(10) . . ?
S1 C1 H1B 101.2(18) . . ?
Sn1 C1 H1B 110.2(17) . . ?
S1 C1 H1A 108.2(16) . . ?
Sn1 C1 H1A 107.1(16) . . ?
H1B C1 H1A 109(2) . . ?
S2 C2 Sn1 120.23(11) . . ?
S2 C2 H2B 105.8(18) . . ?
Sn1 C2 H2B 108.5(17) . . ?
S2 C2 H2A 104.6(16) . . ?
Sn1 C2 H2A 108.0(16) . . ?
H2B C2 H2A 109(2) . . ?
Sn1 C3 H3A 109.5 . . ?
Sn1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Sn1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Sn1 C4 H4A 109.5 . . ?
Sn1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Sn1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O1 C5 Fe1 178.7(2) . . ?
O2 C6 Fe1 179.4(2) . . ?
O3 C7 Fe1 177.2(2) . . ?
O4 C8 Fe2 178.7(2) . . ?
O5 C9 Fe2 178.7(2) . . ?
O6 C10 H10A 109.5 . . ?
O6 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
O6 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O7 C11 H11A 109.5 . . ?
O7 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
O7 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O8 C12 H12A 109.5 . . ?
O8 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
O8 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?

_refine_diff_density_max         0.457
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.070

