# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_ed73gs_sq
_database_code_depnum_ccdc_archive 'CCDC 2063552'
loop_
_audit_author_name
_audit_author_address
'Toby Woods'
;University of Illinois
United States of America
;
_audit_update_record             
;
2021-02-17 deposited with the CCDC.	2021-04-14 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         'C42 H31 Fe2 O6 P2 S, C F3 O3 S, C H2 Cl2'
_chemical_formula_sum            'C44 H33 Cl2 F3 Fe2 O9 P2 S2'
_chemical_formula_structural     ?
_chemical_formula_weight         1071.36

_chemical_formula_iupac          ?
_chemical_formula_analytical     ?
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'
F F 0.0171 0.0103 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           45
_space_group_name_H-M_alt        'I b a 2'
_space_group_name_Hall           'I 2 -2c'

_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'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'x+1, -y+1, z+1/2'
'-x+1, y+1, z+1/2'

_cell_length_a                   17.9842(7)
_cell_length_b                   18.0922(7)
_cell_length_c                   15.4453(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5025.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    99880
_cell_measurement_theta_min      2.64
_cell_measurement_theta_max      28.29
_exptl_crystal_description       column
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_F_000             2176
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.468
_exptl_crystal_size_mid          0.094
_exptl_crystal_size_min          0.064
_exptl_crystal_id                ed73gs_sq

_exptl_crystal_preparation       
; 
The data crystal was mounted using oil (Paratone-N, Exxon) to a 
0.3 mm cryo-loop (Hampton Research) with the (6 3 -1) scattering 
planes roughly normal to the spindle axis. 
;
_exptl_absorpt_coefficient_mu    0.891
_shelx_estimated_absorpt_T_min   0.681
_shelx_estimated_absorpt_T_max   0.945
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6122
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS V2016/2 (Krause et al., 2015)'

_exptl_absorpt_special_details   ?
_exptl_special_details           
; 
One distinct cell was identified using APEX3 (Bruker, 2018). 11 frame series 
were integrated and filtered for statistical outliers using SAINT v8.38A 
(Bruker, 2018) then corrected for absorption by multi-scan methods using SADABS 
v2016/2 (Krause et al., 2015). No decay correction was applied. 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_wavelength_id  ed73gs_sq
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_source                   ?
_diffrn_standards_number         ?
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_time  ?

_diffrn_measurement_device_type  ?
_diffrn_measurement_device       'Bruker D8 Venture/Photon II'
_diffrn_measurement_method       'profile data from φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            177132

_diffrn_reflns_av_unetI/netI     0.0190
_diffrn_reflns_av_R_equivalents  0.0653
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.251
_diffrn_reflns_theta_max         28.295
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6229
_reflns_number_gt                6186
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.928
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
 
 Structure factors included contributions from the .fab file. 
 
 _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. Completness statistics refer to single and 
 composite reflections containing twin component 1 only. 
;

_computing_data_collection       'APEX3 V2018.7-2 (Bruker, 2018)'

_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        
; 
SAINT V8.38A, XPREP v2014/2, (Bruker, 2018), SADABS V2016/2 
(Krause et al., 2015) 
;
_computing_structure_solution    'SHELXT-2014-5 (Sheldrick, 2015b)'
_computing_structure_refinement  'SHELXL-2018-3 (Sheldrick, 2015a)'
_computing_molecular_graphics    
; 
SHELXTL v2014-7 (Bruker, 2018), CrystalMaker v9.2.8 (CrystalMaker, 2016) 
;
_computing_publication_material  'XCIF V2014-2 (Bruker, 2018)'

_refine_special_details          
; 
Structure was phased by dual space methods (Sheldrick, 2015b). Systematic 
conditions suggested the ambiguous space group Iba2. The space group choice 
was confirmed by successful convergence of the full-matrix least-squares 
refinement on F². The highest peaks in the final difference Fourier map were 
in the vicinity of the disordered triflate anion; the final map had no other 
significant features. A final analysis of variance between observed and 
calculated structure factors showed little dependence on amplitude or 
resolution. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0638P)²+10.5710P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'dual space'
_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_abs_structure_details 'Flack (1983),  2998 Friedels'
_refine_ls_abs_structure_Flack   0.28(2)
_chemical_absolute_configuration ad
_chemical_compound_source        ?

_refine_ls_number_reflns         6229
_refine_ls_number_parameters     384
_refine_ls_number_restraints     472
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0387
_refine_ls_wR_factor_ref         0.1098
_refine_ls_wR_factor_gt          0.1095
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_restrained_S_all      1.150
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.42671(3) 0.51724(3) 0.45386(4) 0.01524(13) Uani 1 1 d . . . . .
S1 S 0.500000 0.500000 0.33663(8) 0.0154(2) Uani 1 2 d DS T P . .
H1 H 0.511(6) 0.565(3) 0.312(7) 0.023 Uiso 0.5 1 d D U P A -1
P1 P 0.30846(5) 0.52742(5) 0.40383(6) 0.01552(19) Uani 1 1 d D . . . .
O1 O 0.40508(17) 0.35694(17) 0.4821(2) 0.0259(6) Uani 1 1 d . . . . .
O2 O 0.4138(2) 0.5370(2) 0.6419(2) 0.0333(7) Uani 1 1 d . . . . .
O3 O 0.42920(19) 0.68031(17) 0.4406(3) 0.0327(8) Uani 1 1 d . . . . .
C1 C 0.4149(2) 0.4184(2) 0.4692(2) 0.0205(7) Uani 1 1 d . . . . .
C2 C 0.4172(2) 0.5287(2) 0.5682(3) 0.0235(8) Uani 1 1 d . . . . .
C3 C 0.4311(2) 0.6177(2) 0.4441(3) 0.0220(7) Uani 1 1 d . . . . .
C4 C 0.2449(8) 0.5744(8) 0.4796(8) 0.0158(17) Uani 0.53(2) 1 d DG U P B 1
C5 C 0.2335(6) 0.5422(6) 0.5602(8) 0.0198(19) Uani 0.53(2) 1 d G U P B 1
H5 H 0.255989 0.496084 0.573578 0.024 Uiso 0.53(2) 1 calc R U P B 1
C6 C 0.1893(6) 0.5775(6) 0.6213(7) 0.0227(17) Uani 0.53(2) 1 d G U P B 1
H6 H 0.181479 0.555512 0.676436 0.027 Uiso 0.53(2) 1 calc R U P B 1
C7 C 0.1564(6) 0.6450(6) 0.6018(6) 0.0248(17) Uani 0.53(2) 1 d G U P B 1
H7 H 0.126154 0.669164 0.643577 0.030 Uiso 0.53(2) 1 calc R U P B 1
C8 C 0.1678(7) 0.6772(6) 0.5212(6) 0.0266(18) Uani 0.53(2) 1 d G U P B 1
H8 H 0.145339 0.723388 0.507858 0.032 Uiso 0.53(2) 1 calc R U P B 1
C9 C 0.2121(8) 0.6419(8) 0.4601(6) 0.0238(18) Uani 0.53(2) 1 d G U P B 1
H9 H 0.219849 0.663961 0.404999 0.029 Uiso 0.53(2) 1 calc R U P B 1
C4A C 0.2553(8) 0.5806(8) 0.4826(9) 0.0165(19) Uani 0.47(2) 1 d DG U P B 2
C5A C 0.2475(7) 0.5528(6) 0.5660(10) 0.0182(18) Uani 0.47(2) 1 d G U P B 2
H5A H 0.268876 0.506466 0.580738 0.022 Uiso 0.47(2) 1 calc R U P B 2
C6A C 0.2085(7) 0.5929(6) 0.6279(7) 0.0234(18) Uani 0.47(2) 1 d G U P B 2
H6A H 0.203125 0.573914 0.684898 0.028 Uiso 0.47(2) 1 calc R U P B 2
C7A C 0.1772(8) 0.6607(6) 0.6063(7) 0.0263(18) Uani 0.47(2) 1 d G U P B 2
H7A H 0.150496 0.688069 0.648611 0.032 Uiso 0.47(2) 1 calc R U P B 2
C8A C 0.1850(8) 0.6884(7) 0.5229(7) 0.0260(19) Uani 0.47(2) 1 d G U P B 2
H8A H 0.163617 0.734778 0.508162 0.031 Uiso 0.47(2) 1 calc R U P B 2
C9A C 0.2240(9) 0.6484(9) 0.4610(7) 0.0209(18) Uani 0.47(2) 1 d G U P B 2
H9A H 0.229368 0.667331 0.404000 0.025 Uiso 0.47(2) 1 calc R U P B 2
C10 C 0.2928(2) 0.5752(2) 0.3014(3) 0.0213(7) Uani 1 1 d . . . . .
C11 C 0.3491(2) 0.6115(2) 0.2563(3) 0.0231(8) Uani 1 1 d . . . . .
H11 H 0.398514 0.610605 0.277979 0.028 Uiso 1 1 calc R U . . .
C12 C 0.3334(3) 0.6489(2) 0.1797(3) 0.0263(8) Uani 1 1 d . . . . .
H12 H 0.372200 0.674086 0.150148 0.032 Uiso 1 1 calc R U . . .
C13 C 0.2620(3) 0.6500(2) 0.1461(3) 0.0281(9) Uani 1 1 d . . . . .
H13 H 0.251836 0.675143 0.093434 0.034 Uiso 1 1 calc R U . . .
C14 C 0.2048(3) 0.6133(3) 0.1911(3) 0.0299(9) Uani 1 1 d . . . . .
H14 H 0.155458 0.614038 0.169221 0.036 Uiso 1 1 calc R U . . .
C15 C 0.2206(2) 0.5760(3) 0.2678(3) 0.0275(9) Uani 1 1 d . . . . .
H15 H 0.181973 0.550881 0.297606 0.033 Uiso 1 1 calc R U . . .
C16 C 0.2606(4) 0.4373(3) 0.3899(6) 0.0171(14) Uani 0.600(12) 1 d DG U P B 1
C17 C 0.1936(4) 0.4216(3) 0.4307(5) 0.0230(15) Uani 0.600(12) 1 d G U P B 1
H17 H 0.171799 0.456758 0.468662 0.028 Uiso 0.600(12) 1 calc R U P B 1
C18 C 0.1584(3) 0.3543(3) 0.4161(5) 0.0291(14) Uani 0.600(12) 1 d G U P B 1
H18 H 0.112619 0.343520 0.443966 0.035 Uiso 0.600(12) 1 calc R U P B 1
C19 C 0.1903(4) 0.3028(3) 0.3605(5) 0.0275(15) Uani 0.600(12) 1 d G U P B 1
H19 H 0.166266 0.256808 0.350510 0.033 Uiso 0.600(12) 1 calc R U P B 1
C20 C 0.2573(4) 0.3185(3) 0.3197(5) 0.0263(15) Uani 0.600(12) 1 d G U P B 1
H20 H 0.279094 0.283334 0.281750 0.032 Uiso 0.600(12) 1 calc R U P B 1
C21 C 0.2925(4) 0.3858(4) 0.3344(6) 0.0242(14) Uani 0.600(12) 1 d G U P B 1
H21 H 0.338276 0.396573 0.306445 0.029 Uiso 0.600(12) 1 calc R U P B 1
C16A C 0.2630(7) 0.4426(5) 0.3737(9) 0.0197(18) Uani 0.400(12) 1 d DG U P B 2
C17A C 0.1936(7) 0.4207(5) 0.4037(7) 0.0243(18) Uani 0.400(12) 1 d G U P B 2
H17A H 0.165988 0.452183 0.440993 0.029 Uiso 0.400(12) 1 calc R U P B 2
C18A C 0.1645(5) 0.3526(5) 0.3792(8) 0.0298(17) Uani 0.400(12) 1 d G U P B 2
H18A H 0.117006 0.337653 0.399742 0.036 Uiso 0.400(12) 1 calc R U P B 2
C19A C 0.2048(6) 0.3065(4) 0.3247(8) 0.0270(17) Uani 0.400(12) 1 d G U P B 2
H19A H 0.184946 0.260002 0.307974 0.032 Uiso 0.400(12) 1 calc R U P B 2
C20A C 0.2743(6) 0.3284(6) 0.2947(7) 0.0251(17) Uani 0.400(12) 1 d G U P B 2
H20A H 0.301869 0.296881 0.257457 0.030 Uiso 0.400(12) 1 calc R U P B 2
C21A C 0.3034(6) 0.3964(7) 0.3192(9) 0.0230(17) Uani 0.400(12) 1 d G U P B 2
H21A H 0.350852 0.411411 0.298707 0.028 Uiso 0.400(12) 1 calc R U P B 2
S2 S 0.53284(9) 0.25304(9) 0.76369(10) 0.0185(3) Uani 0.5 1 d G U P C 1
O4 O 0.53899(19) 0.32870(11) 0.79290(17) 0.0302(13) Uani 0.5 1 d G U P C 1
O5 O 0.58980(15) 0.20336(16) 0.79475(16) 0.0292(13) Uani 0.5 1 d G U P C 1
O6 O 0.45839(11) 0.22317(18) 0.76194(17) 0.0279(12) Uani 0.5 1 d G U P C 1
C22 C 0.55549(14) 0.26092(15) 0.64712(10) 0.0270(15) Uani 0.5 1 d G U P C 1
F1 F 0.5529(2) 0.19526(19) 0.60717(14) 0.0405(13) Uani 0.5 1 d G U P C 1
F2 F 0.5082(2) 0.3056(2) 0.60558(14) 0.0387(13) Uani 0.5 1 d G U P C 1
F3 F 0.62380(16) 0.2882(2) 0.63445(19) 0.0401(13) Uani 0.5 1 d G U P C 1
Cl1 Cl 0.5540(2) 0.1913(2) 0.8560(2) 0.0704(10) Uani 0.5 1 d G U P D 2
Cl2 Cl 0.5323(3) 0.2939(3) 0.7111(3) 0.0818(12) Uani 0.5 1 d G U P D 2
C23 C 0.5036(5) 0.2112(4) 0.7612(5) 0.052(2) Uani 0.5 1 d G U P D 2
H23A H 0.450139 0.214956 0.775691 0.062 Uiso 0.5 1 calc R U P D 2
H23B H 0.509711 0.169881 0.719760 0.062 Uiso 0.5 1 calc R U P D 2


_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 1.786(4) . ?
Fe1 C1 1.817(4) . ?
Fe1 C3 1.826(4) . ?
Fe1 S1 2.2612(11) . ?
Fe1 P1 2.2701(10) . ?
Fe1 Fe1 2.7089(10) 2_665 ?
S1 H1 1.25(3) . ?
P1 C16A 1.800(6) . ?
P1 C4A 1.821(7) . ?
P1 C10 1.824(4) . ?
P1 C4 1.844(6) . ?
P1 C16 1.856(4) . ?
O1 C1 1.143(5) . ?
O2 C2 1.151(6) . ?
O3 C3 1.134(5) . ?
C4 C5 1.3900 . ?
C4 C9 1.3900 . ?
C5 C6 1.3900 . ?
C5 H5 0.9500 . ?
C6 C7 1.3900 . ?
C6 H6 0.9500 . ?
C7 C8 1.3900 . ?
C7 H7 0.9500 . ?
C8 C9 1.3900 . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C4A C5A 1.3900 . ?
C4A C9A 1.3900 . ?
C5A C6A 1.3900 . ?
C5A H5A 0.9500 . ?
C6A C7A 1.3900 . ?
C6A H6A 0.9500 . ?
C7A C8A 1.3900 . ?
C7A H7A 0.9500 . ?
C8A C9A 1.3900 . ?
C8A H8A 0.9500 . ?
C9A H9A 0.9500 . ?
C10 C11 1.392(6) . ?
C10 C15 1.399(6) . ?
C11 C12 1.392(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.385(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.408(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.392(6) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.3900 . ?
C16 C21 1.3900 . ?
C17 C18 1.3900 . ?
C17 H17 0.9500 . ?
C18 C19 1.3900 . ?
C18 H18 0.9500 . ?
C19 C20 1.3900 . ?
C19 H19 0.9500 . ?
C20 C21 1.3900 . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C16A C17A 1.3900 . ?
C16A C21A 1.3900 . ?
C17A C18A 1.3900 . ?
C17A H17A 0.9500 . ?
C18A C19A 1.3900 . ?
C18A H18A 0.9500 . ?
C19A C20A 1.3900 . ?
C19A H19A 0.9500 . ?
C20A C21A 1.3900 . ?
C20A H20A 0.9500 . ?
C21A H21A 0.9500 . ?
S2 O6 1.4441 . ?
S2 O5 1.4448 . ?
S2 O4 1.4455 . ?
S2 C22 1.8515 . ?
C22 F3 1.3380 . ?
C22 F2 1.3381 . ?
C22 F1 1.3395 . ?
Cl1 C23 1.7601 . ?
Cl2 C23 1.7603 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?

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 88.50(18) . . ?
C2 Fe1 C3 88.3(2) . . ?
C1 Fe1 C3 174.97(17) . . ?
C2 Fe1 S1 149.72(14) . . ?
C1 Fe1 S1 92.09(11) . . ?
C3 Fe1 S1 92.61(13) . . ?
C2 Fe1 P1 103.72(14) . . ?
C1 Fe1 P1 90.87(13) . . ?
C3 Fe1 P1 86.09(12) . . ?
S1 Fe1 P1 106.54(4) . . ?
C2 Fe1 Fe1 96.90(14) . 2_665 ?
C1 Fe1 Fe1 83.49(12) . 2_665 ?
C3 Fe1 Fe1 100.77(12) . 2_665 ?
S1 Fe1 Fe1 53.20(2) . 2_665 ?
P1 Fe1 Fe1 158.48(3) . 2_665 ?
Fe1 S1 Fe1 73.59(4) 2_665 . ?
Fe1 S1 H1 106(5) 2_665 . ?
Fe1 S1 H1 102(5) . . ?
C16A P1 C4A 112.6(7) . . ?
C16A P1 C10 96.4(5) . . ?
C4A P1 C10 104.3(6) . . ?
C10 P1 C4 103.7(5) . . ?
C10 P1 C16 104.1(3) . . ?
C4 P1 C16 101.0(5) . . ?
C16A P1 Fe1 116.4(5) . . ?
C4A P1 Fe1 107.9(6) . . ?
C10 P1 Fe1 118.54(13) . . ?
C4 P1 Fe1 113.7(5) . . ?
C16 P1 Fe1 113.7(3) . . ?
O1 C1 Fe1 176.6(3) . . ?
O2 C2 Fe1 177.3(4) . . ?
O3 C3 Fe1 175.3(4) . . ?
C5 C4 C9 120.0 . . ?
C5 C4 P1 117.8(7) . . ?
C9 C4 P1 122.1(7) . . ?
C6 C5 C4 120.0 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C7 120.0 . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C8 C7 C6 120.0 . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 C9 120.0 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C8 C9 C4 120.0 . . ?
C8 C9 H9 120.0 . . ?
C4 C9 H9 120.0 . . ?
C5A C4A C9A 120.0 . . ?
C5A C4A P1 118.8(8) . . ?
C9A C4A P1 121.2(8) . . ?
C6A C5A C4A 120.0 . . ?
C6A C5A H5A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
C5A C6A C7A 120.0 . . ?
C5A C6A H6A 120.0 . . ?
C7A C6A H6A 120.0 . . ?
C6A C7A C8A 120.0 . . ?
C6A C7A H7A 120.0 . . ?
C8A C7A H7A 120.0 . . ?
C9A C8A C7A 120.0 . . ?
C9A C8A H8A 120.0 . . ?
C7A C8A H8A 120.0 . . ?
C8A C9A C4A 120.0 . . ?
C8A C9A H9A 120.0 . . ?
C4A C9A H9A 120.0 . . ?
C11 C10 C15 118.9(4) . . ?
C11 C10 P1 123.0(3) . . ?
C15 C10 P1 118.0(3) . . ?
C10 C11 C12 120.5(4) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C13 C12 C11 120.9(4) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C14 119.1(4) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 H13 120.5 . . ?
C15 C14 C13 119.9(4) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C10 120.7(4) . . ?
C14 C15 H15 119.6 . . ?
C10 C15 H15 119.6 . . ?
C17 C16 C21 120.0 . . ?
C17 C16 P1 122.0(4) . . ?
C21 C16 P1 118.0(4) . . ?
C16 C17 C18 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C19 C18 C17 120.0 . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C20 120.0 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C21 C20 C19 120.0 . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C16 120.0 . . ?
C20 C21 H21 120.0 . . ?
C16 C21 H21 120.0 . . ?
C17A C16A C21A 120.0 . . ?
C17A C16A P1 124.4(7) . . ?
C21A C16A P1 115.6(7) . . ?
C16A C17A C18A 120.0 . . ?
C16A C17A H17A 120.0 . . ?
C18A C17A H17A 120.0 . . ?
C19A C18A C17A 120.0 . . ?
C19A C18A H18A 120.0 . . ?
C17A C18A H18A 120.0 . . ?
C18A C19A C20A 120.0 . . ?
C18A C19A H19A 120.0 . . ?
C20A C19A H19A 120.0 . . ?
C19A C20A C21A 120.0 . . ?
C19A C20A H20A 120.0 . . ?
C21A C20A H20A 120.0 . . ?
C20A C21A C16A 120.0 . . ?
C20A C21A H21A 120.0 . . ?
C16A C21A H21A 120.0 . . ?
O6 S2 O5 115.5 . . ?
O6 S2 O4 115.5 . . ?
O5 S2 O4 115.5 . . ?
O6 S2 C22 102.4 . . ?
O5 S2 C22 102.4 . . ?
O4 S2 C22 102.3 . . ?
F3 C22 F2 106.9 . . ?
F3 C22 F1 107.0 . . ?
F2 C22 F1 107.0 . . ?
F3 C22 S2 111.9 . . ?
F2 C22 S2 111.9 . . ?
F1 C22 S2 111.8 . . ?
Cl1 C23 Cl2 112.9 . . ?
Cl1 C23 H23A 109.0 . . ?
Cl2 C23 H23A 109.0 . . ?
Cl1 C23 H23B 109.0 . . ?
Cl2 C23 H23B 109.0 . . ?
H23A C23 H23B 107.8 . . ?

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 P1 C4 C5 168.6(5) . . . . ?
C16 P1 C4 C5 60.9(7) . . . . ?
Fe1 P1 C4 C5 -61.3(7) . . . . ?
C10 P1 C4 C9 -14.9(6) . . . . ?
C16 P1 C4 C9 -122.6(5) . . . . ?
Fe1 P1 C4 C9 115.2(5) . . . . ?
C9 C4 C5 C6 0.0 . . . . ?
P1 C4 C5 C6 176.6(9) . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C5 C6 C7 C8 0.0 . . . . ?
C6 C7 C8 C9 0.0 . . . . ?
C7 C8 C9 C4 0.0 . . . . ?
C5 C4 C9 C8 0.0 . . . . ?
P1 C4 C9 C8 -176.4(9) . . . . ?
C16A P1 C4A C5A 68.3(9) . . . . ?
C10 P1 C4A C5A 171.6(6) . . . . ?
Fe1 P1 C4A C5A -61.5(7) . . . . ?
C16A P1 C4A C9A -113.0(7) . . . . ?
C10 P1 C4A C9A -9.7(7) . . . . ?
Fe1 P1 C4A C9A 117.3(5) . . . . ?
C9A C4A C5A C6A 0.0 . . . . ?
P1 C4A C5A C6A 178.8(10) . . . . ?
C4A C5A C6A C7A 0.0 . . . . ?
C5A C6A C7A C8A 0.0 . . . . ?
C6A C7A C8A C9A 0.0 . . . . ?
C7A C8A C9A C4A 0.0 . . . . ?
C5A C4A C9A C8A 0.0 . . . . ?
P1 C4A C9A C8A -178.7(10) . . . . ?
C16A P1 C10 C11 -130.6(6) . . . . ?
C4A P1 C10 C11 114.1(7) . . . . ?
C4 P1 C10 C11 121.2(6) . . . . ?
C16 P1 C10 C11 -133.4(4) . . . . ?
Fe1 P1 C10 C11 -5.9(4) . . . . ?
C16A P1 C10 C15 50.3(6) . . . . ?
C4A P1 C10 C15 -65.0(7) . . . . ?
C4 P1 C10 C15 -57.9(6) . . . . ?
C16 P1 C10 C15 47.4(4) . . . . ?
Fe1 P1 C10 C15 175.0(3) . . . . ?
C15 C10 C11 C12 1.1(6) . . . . ?
P1 C10 C11 C12 -178.1(3) . . . . ?
C10 C11 C12 C13 -1.0(6) . . . . ?
C11 C12 C13 C14 0.8(7) . . . . ?
C12 C13 C14 C15 -0.7(7) . . . . ?
C13 C14 C15 C10 0.8(7) . . . . ?
C11 C10 C15 C14 -0.9(7) . . . . ?
P1 C10 C15 C14 178.2(4) . . . . ?
C10 P1 C16 C17 -106.1(4) . . . . ?
C4 P1 C16 C17 1.2(7) . . . . ?
Fe1 P1 C16 C17 123.4(4) . . . . ?
C10 P1 C16 C21 71.8(4) . . . . ?
C4 P1 C16 C21 179.1(6) . . . . ?
Fe1 P1 C16 C21 -58.7(4) . . . . ?
C21 C16 C17 C18 0.0 . . . . ?
P1 C16 C17 C18 177.8(6) . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C18 C19 C20 C21 0.0 . . . . ?
C19 C20 C21 C16 0.0 . . . . ?
C17 C16 C21 C20 0.0 . . . . ?
P1 C16 C21 C20 -177.9(6) . . . . ?
C4A P1 C16A C17A 2.6(11) . . . . ?
C10 P1 C16A C17A -105.8(7) . . . . ?
Fe1 P1 C16A C17A 127.9(6) . . . . ?
C4A P1 C16A C21A -175.0(7) . . . . ?
C10 P1 C16A C21A 76.6(5) . . . . ?
Fe1 P1 C16A C21A -49.7(6) . . . . ?
C21A C16A C17A C18A 0.0 . . . . ?
P1 C16A C17A C18A -177.5(10) . . . . ?
C16A C17A C18A C19A 0.0 . . . . ?
C17A C18A C19A C20A 0.0 . . . . ?
C18A C19A C20A C21A 0.0 . . . . ?
C19A C20A C21A C16A 0.0 . . . . ?
C17A C16A C21A C20A 0.0 . . . . ?
P1 C16A C21A C20A 177.7(10) . . . . ?
O6 S2 C22 F3 -180.0 . . . . ?
O5 S2 C22 F3 -60.0 . . . . ?
O4 S2 C22 F3 60.0 . . . . ?
O6 S2 C22 F2 60.1 . . . . ?
O5 S2 C22 F2 -180.0 . . . . ?
O4 S2 C22 F2 -59.9 . . . . ?
O6 S2 C22 F1 -60.0 . . . . ?
O5 S2 C22 F1 60.0 . . . . ?
O4 S2 C22 F1 180.0 . . . . ?

_refine_diff_density_max         0.993
_refine_diff_density_min         -0.633
_refine_diff_density_rms         0.117




loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 1.00 0.00 0.0320
1.00 -1.00 0.00 0.0150
-1.00 -1.00 0.00 0.0470
1.00 1.00 0.00 0.0180
0.00 0.00 1.00 0.2340
0.00 0.00 -1.00 0.2170
-1.00 0.00 0.00 0.0460

# SQUEEZE RESULTS (Version = 291119)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 -0.015 272 92 ' '
2 0.500 1.000 -0.021 272 92 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
SQUEEZE removed a total of 92 electrons from each of two symmetry-
equivalent voids in the P1 cell, consistent with multiple acetonitrile
molecules in each void space.
;
####################################################################### 
# 
# 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_ed81hs
_database_code_depnum_ccdc_archive 'CCDC 2063553'
loop_
_audit_author_name
_audit_author_address
'Toby Woods'
;University of Illinois
United States of America
;
_audit_update_record             
;
2021-02-17 deposited with the CCDC.	2021-04-14 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         'C42 H30 Fe2 O6 P2 S, C4 H8 O'
_chemical_formula_sum            'C46 H38 Fe2 O7 P2 S'
_chemical_formula_structural     ?
_chemical_formula_weight         908.46

_chemical_absolute_configuration ?
_chemical_formula_iupac          ?
_chemical_formula_analytical     ?
_chemical_compound_source        ?

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.9398(5)
_cell_length_b                   10.6340(2)
_cell_length_c                   20.6693(5)
_cell_angle_alpha                90
_cell_angle_beta                 108.7607(8)
_cell_angle_gamma                90
_cell_volume                     4149.86(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    29141
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      28.30
_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_F_000             1872
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.314
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.032
_exptl_crystal_id                ed81hs

_exptl_crystal_preparation       
; 
The data crystal was mounted using oil (Paratone-N, Exxon) to a 
0.3 mm cryo-loop (Hampton Research) with the (-1 -5 0) scattering 
planes roughly normal to the spindle axis. 
;
_exptl_absorpt_coefficient_mu    0.878
_shelx_estimated_absorpt_T_min   0.770
_shelx_estimated_absorpt_T_max   0.972
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6876
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS V2016/2 (Krause et al., 2015)'

_exptl_absorpt_special_details   ?
_exptl_special_details           
; 
One distinct cell was identified using APEX3 (Bruker, 2018). Five frame series 
were integrated and filtered for statistical outliers using SAINT v8.38A 
(Bruker, 2018) then corrected for absorption by multi-scan methods using SADABS 
v2016/2 (Krause et al., 2015). No decay correction was applied. 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_wavelength_id  ed81hs
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_source                   ?
_diffrn_standards_number         ?
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_time  ?

_diffrn_measurement_device_type  ?
_diffrn_measurement_device       'Bruker D8 Venture/Photon II'
_diffrn_measurement_method       'profile data from φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            92326

_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.157
_diffrn_reflns_theta_max         28.310
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10313
_reflns_number_gt                8614
_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       'APEX3 V2018.7-2 (Bruker, 2018)'

_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        
; 
SAINT V8.38A, XPREP v2014/2, (Bruker, 2018), SADABS V2016/2 
(Krause et al., 2015) 
;
_computing_structure_solution    'SHELXT-2014-5 (Sheldrick, 2015b)'
_computing_structure_refinement  'SHELXL-2018-3 (Sheldrick, 2015a)'
_computing_molecular_graphics    
; 
SHELXTL v2014-7 (Bruker, 2018), CrystalMaker v9.2.8 (CrystalMaker, 2016) 
;
_computing_publication_material  'XCIF V2014-2 (Bruker, 2018)'

_refine_special_details          
; 
Structure was phased by dual space methods (Sheldrick, 2015b). Systematic 
conditions suggested the unambiguous space group P2(1)/c. The space group 
choice was confirmed by successful convergence of the full-matrix least-squares 
refinement on F². The highest peaks in the final difference Fourier map were 
in the vicinity of atoms Fe2 and S1; the final map had no other significant 
features. A final analysis of variance between observed and calculated 
structure factors showed some dependence on amplitude and little dependence 
on resolution. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0657P)²+9.9349P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'dual space'
_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         10313
_refine_ls_number_parameters     613
_refine_ls_number_restraints     510
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0567
_refine_ls_wR_factor_ref         0.1537
_refine_ls_wR_factor_gt          0.1460
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

_refine_ls_abs_structure_details ?
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 0.72247(2) 0.68798(4) 0.67335(2) 0.02115(11) Uani 1 1 d . . . . .
Fe2 Fe 0.78448(2) 0.52493(4) 0.77434(2) 0.02411(12) Uani 1 1 d . . . . .
S1 S 0.67036(4) 0.51571(8) 0.70294(4) 0.02783(17) Uani 1 1 d . . . . .
P1 P 0.63543(4) 0.81201(7) 0.60982(4) 0.01916(15) Uani 1 1 d . . . . .
P2 P 0.81408(4) 0.35216(8) 0.83915(4) 0.02243(16) Uani 1 1 d D . . . .
O1 O 0.70243(18) 0.5151(3) 0.55652(13) 0.0466(7) Uani 1 1 d . . . . .
O2 O 0.84878(14) 0.8044(3) 0.65781(17) 0.0499(8) Uani 1 1 d . . . . .
O3 O 0.73065(15) 0.8518(3) 0.79068(12) 0.0379(6) Uani 1 1 d . . . . .
O4 O 0.83482(15) 0.4126(3) 0.66865(14) 0.0419(6) Uani 1 1 d . . . . .
O5 O 0.91328(14) 0.6755(3) 0.82818(16) 0.0465(7) Uani 1 1 d . . . . .
O6 O 0.70046(15) 0.6093(3) 0.86160(15) 0.0456(7) Uani 1 1 d . . . . .
C1 C 0.7110(2) 0.5799(3) 0.60243(18) 0.0342(7) Uani 1 1 d . . . . .
C2 C 0.79872(18) 0.7608(3) 0.66362(18) 0.0312(7) Uani 1 1 d . . . . .
C3 C 0.72731(17) 0.7839(3) 0.74704(16) 0.0267(6) Uani 1 1 d . . . . .
C4 C 0.81481(18) 0.4583(3) 0.70853(18) 0.0293(7) Uani 1 1 d . . . . .
C5 C 0.86301(17) 0.6155(3) 0.80964(19) 0.0323(7) Uani 1 1 d . . . . .
C6 C 0.73337(18) 0.5792(3) 0.82795(18) 0.0325(7) Uani 1 1 d . . . . .
C7 C 0.58342(15) 0.7477(3) 0.52672(15) 0.0223(6) Uani 1 1 d . . . . .
C8 C 0.61484(17) 0.7363(3) 0.47518(16) 0.0265(6) Uani 1 1 d . . . . .
H8 H 0.661656 0.766142 0.482776 0.032 Uiso 1 1 calc R U . . .
C9 C 0.57741(19) 0.6813(3) 0.41308(17) 0.0297(7) Uani 1 1 d . . . . .
H9 H 0.598656 0.674343 0.378158 0.036 Uiso 1 1 calc R U . . .
C10 C 0.50971(19) 0.6369(3) 0.40179(17) 0.0326(7) Uani 1 1 d . . . . .
H10 H 0.484743 0.598487 0.359377 0.039 Uiso 1 1 calc R U . . .
C11 C 0.47792(18) 0.6480(4) 0.45194(17) 0.0329(7) Uani 1 1 d . . . . .
H11 H 0.431009 0.618151 0.443769 0.039 Uiso 1 1 calc R U . . .
C12 C 0.51502(17) 0.7033(3) 0.51482(16) 0.0290(7) Uani 1 1 d . . . . .
H12 H 0.493324 0.710403 0.549394 0.035 Uiso 1 1 calc R U . . .
C13 C 0.66601(15) 0.9641(3) 0.58915(15) 0.0214(6) Uani 1 1 d . . . . .
C14 C 0.63504(17) 1.0231(3) 0.52592(16) 0.0274(6) Uani 1 1 d . . . . .
H14 H 0.596995 0.983361 0.492062 0.033 Uiso 1 1 calc R U . . .
C15 C 0.65943(19) 1.1391(3) 0.51234(18) 0.0317(7) Uani 1 1 d . . . . .
H15 H 0.637848 1.178101 0.469294 0.038 Uiso 1 1 calc R U . . .
C16 C 0.7147(2) 1.1983(3) 0.56066(18) 0.0338(7) Uani 1 1 d . . . . .
H16 H 0.731351 1.277442 0.550921 0.041 Uiso 1 1 calc R U . . .
C17 C 0.7456(2) 1.1417(3) 0.62339(18) 0.0344(8) Uani 1 1 d . . . . .
H17 H 0.783602 1.182219 0.656894 0.041 Uiso 1 1 calc R U . . .
C18 C 0.72143(18) 1.0258(3) 0.63776(16) 0.0277(6) Uani 1 1 d . . . . .
H18 H 0.742891 0.988218 0.681211 0.033 Uiso 1 1 calc R U . . .
C19 C 0.56727(15) 0.8548(3) 0.64784(14) 0.0208(5) Uani 1 1 d . . . . .
C20 C 0.52440(16) 0.9598(3) 0.62526(15) 0.0237(6) Uani 1 1 d . . . . .
H20 H 0.531816 1.012492 0.591068 0.028 Uiso 1 1 calc R U . . .
C21 C 0.47069(16) 0.9881(3) 0.65249(16) 0.0271(6) Uani 1 1 d . . . . .
H21 H 0.441593 1.059788 0.636735 0.033 Uiso 1 1 calc R U . . .
C22 C 0.45966(16) 0.9122(3) 0.70227(16) 0.0287(7) Uani 1 1 d . . . . .
H22 H 0.423123 0.931575 0.720925 0.034 Uiso 1 1 calc R U . . .
C23 C 0.50226(17) 0.8075(3) 0.72491(16) 0.0289(7) Uani 1 1 d . . . . .
H23 H 0.494677 0.755185 0.759150 0.035 Uiso 1 1 calc R U . . .
C24 C 0.55588(16) 0.7784(3) 0.69806(15) 0.0246(6) Uani 1 1 d . . . . .
H24 H 0.584765 0.706522 0.713925 0.029 Uiso 1 1 calc R U . . .
C25 C 0.8768(7) 0.2469(14) 0.8162(9) 0.027(2) Uani 0.56(5) 1 d DG U P A 1
C26 C 0.8681(8) 0.1171(15) 0.8137(10) 0.0345(17) Uani 0.56(5) 1 d G U P A 1
H26 H 0.829344 0.080402 0.824061 0.041 Uiso 0.56(5) 1 calc R U P A 1
C27 C 0.9163(8) 0.0410(13) 0.7961(9) 0.040(2) Uani 0.56(5) 1 d G U P A 1
H27 H 0.910344 -0.047739 0.794456 0.048 Uiso 0.56(5) 1 calc R U P A 1
C28 C 0.9730(6) 0.0947(15) 0.7810(7) 0.040(2) Uani 0.56(5) 1 d G U P A 1
H28 H 1.005910 0.042642 0.769023 0.048 Uiso 0.56(5) 1 calc R U P A 1
C29 C 0.9817(6) 0.2245(16) 0.7835(8) 0.040(2) Uani 0.56(5) 1 d G U P A 1
H29 H 1.020476 0.261164 0.773195 0.048 Uiso 0.56(5) 1 calc R U P A 1
C30 C 0.9336(8) 0.3006(13) 0.8011(8) 0.036(2) Uani 0.56(5) 1 d G U P A 1
H30 H 0.939477 0.389307 0.802800 0.043 Uiso 0.56(5) 1 calc R U P A 1
C25A C 0.8745(9) 0.2370(17) 0.8208(12) 0.026(2) Uani 0.44(5) 1 d DG U P A 2
C26A C 0.8585(9) 0.1094(18) 0.8149(13) 0.0326(19) Uani 0.44(5) 1 d G U P A 2
H26A H 0.815987 0.079983 0.821082 0.039 Uiso 0.44(5) 1 calc R U P A 2
C27A C 0.9046(10) 0.0250(15) 0.8000(11) 0.041(2) Uani 0.44(5) 1 d G U P A 2
H27A H 0.893692 -0.062227 0.795942 0.049 Uiso 0.44(5) 1 calc R U P A 2
C28A C 0.9668(8) 0.0680(17) 0.7909(10) 0.042(3) Uani 0.44(5) 1 d G U P A 2
H28A H 0.998387 0.010309 0.780694 0.051 Uiso 0.44(5) 1 calc R U P A 2
C29A C 0.9829(7) 0.1956(18) 0.7968(10) 0.040(2) Uani 0.44(5) 1 d G U P A 2
H29A H 1.025378 0.225056 0.790587 0.048 Uiso 0.44(5) 1 calc R U P A 2
C30A C 0.9367(10) 0.2801(15) 0.8117(10) 0.034(2) Uani 0.44(5) 1 d G U P A 2
H30A H 0.947674 0.367268 0.815728 0.041 Uiso 0.44(5) 1 calc R U P A 2
C31 C 0.73961(15) 0.2499(3) 0.83571(15) 0.0227(6) Uani 1 1 d . . . . .
C32 C 0.69311(16) 0.2201(3) 0.77127(16) 0.0257(6) Uani 1 1 d . . . . .
H32 H 0.699194 0.257846 0.731868 0.031 Uiso 1 1 calc R U . . .
C33 C 0.63820(18) 0.1363(3) 0.76403(18) 0.0300(7) Uani 1 1 d . . . . .
H33 H 0.607399 0.115171 0.719790 0.036 Uiso 1 1 calc R U . . .
C34 C 0.62817(19) 0.0831(3) 0.82146(19) 0.0340(7) Uani 1 1 d . . . . .
H34 H 0.590446 0.025517 0.816638 0.041 Uiso 1 1 calc R U . . .
C35 C 0.6726(2) 0.1136(4) 0.88504(19) 0.0384(8) Uani 1 1 d . . . . .
H35 H 0.664932 0.078281 0.924271 0.046 Uiso 1 1 calc R U . . .
C36 C 0.7290(2) 0.1956(3) 0.89300(17) 0.0332(7) Uani 1 1 d . . . . .
H36 H 0.760128 0.214686 0.937390 0.040 Uiso 1 1 calc R U . . .
C37 C 0.8585(3) 0.3713(4) 0.93428(14) 0.0270(14) Uani 0.586(4) 1 d DG U P A 1
C38 C 0.8513(3) 0.4833(4) 0.96604(19) 0.0444(14) Uani 0.586(4) 1 d G U P A 1
H38 H 0.826069 0.551609 0.939623 0.053 Uiso 0.586(4) 1 calc R U P A 1
C39 C 0.8812(3) 0.4955(4) 1.0365(2) 0.0473(16) Uani 0.586(4) 1 d G U P A 1
H39 H 0.876273 0.572092 1.058169 0.057 Uiso 0.586(4) 1 calc R U P A 1
C40 C 0.9182(3) 0.3956(4) 1.07512(14) 0.0443(14) Uani 0.586(4) 1 d G U P A 1
H40 H 0.938541 0.403903 1.123248 0.053 Uiso 0.586(4) 1 calc R U P A 1
C41 C 0.9253(3) 0.2835(4) 1.04336(19) 0.0530(19) Uani 0.586(4) 1 d G U P A 1
H41 H 0.950607 0.215230 1.069783 0.064 Uiso 0.586(4) 1 calc R U P A 1
C42 C 0.8955(3) 0.2713(4) 0.9729(2) 0.0449(15) Uani 0.586(4) 1 d G U P A 1
H42 H 0.900404 0.194745 0.951237 0.054 Uiso 0.586(4) 1 calc R U P A 1
C37A C 0.8568(3) 0.4024(7) 0.9257(2) 0.0289(18) Uani 0.414(4) 1 d DG U P A 2
C38A C 0.9301(3) 0.4102(7) 0.9529(3) 0.0383(17) Uani 0.414(4) 1 d G U P A 2
H38A H 0.958806 0.384405 0.926482 0.046 Uiso 0.414(4) 1 calc R U P A 2
C39A C 0.9614(2) 0.4558(7) 1.0188(3) 0.050(2) Uani 0.414(4) 1 d G U P A 2
H39A H 1.011500 0.461084 1.037401 0.060 Uiso 0.414(4) 1 calc R U P A 2
C40A C 0.9194(3) 0.4935(7) 1.0574(2) 0.049(2) Uani 0.414(4) 1 d G U P A 2
H40A H 0.940756 0.524630 1.102468 0.059 Uiso 0.414(4) 1 calc R U P A 2
C41A C 0.8460(3) 0.4857(7) 1.0302(3) 0.0418(18) Uani 0.414(4) 1 d G U P A 2
H41A H 0.817316 0.511496 1.056615 0.050 Uiso 0.414(4) 1 calc R U P A 2
C42A C 0.8147(2) 0.4401(7) 0.9643(3) 0.0301(15) Uani 0.414(4) 1 d G U P A 2
H42A H 0.764619 0.434817 0.945696 0.036 Uiso 0.414(4) 1 calc R U P A 2
O7 O 0.8559(3) 0.7938(5) 0.9414(3) 0.0990(18) Uani 0.733(6) 1 d G U P B 1
C43 C 0.9253(3) 0.8491(7) 0.9699(4) 0.100(2) Uani 0.733(6) 1 d G U P B 1
H43A H 0.945662 0.869066 0.933262 0.121 Uiso 0.733(6) 1 calc R U P B 1
H43B H 0.957615 0.790444 1.002542 0.121 Uiso 0.733(6) 1 calc R U P B 1
C44 C 0.9153(4) 0.9697(7) 1.0066(4) 0.109(3) Uani 0.733(6) 1 d G U P B 1
H44A H 0.903799 1.042416 0.974996 0.131 Uiso 0.733(6) 1 calc R U P B 1
H44B H 0.957983 0.989343 1.045753 0.131 Uiso 0.733(6) 1 calc R U P B 1
C45 C 0.8523(4) 0.9336(8) 1.0304(4) 0.090(2) Uani 0.733(6) 1 d G U P B 1
H45A H 0.867786 0.883419 1.073017 0.108 Uiso 0.733(6) 1 calc R U P B 1
H45B H 0.826386 1.008906 1.037654 0.108 Uiso 0.733(6) 1 calc R U P B 1
C46 C 0.8071(2) 0.8550(7) 0.9698(4) 0.091(2) Uani 0.733(6) 1 d G U P B 1
H46A H 0.779145 0.791796 0.985241 0.109 Uiso 0.733(6) 1 calc R U P B 1
H46B H 0.774128 0.909690 0.935156 0.109 Uiso 0.733(6) 1 calc R U P B 1
O7A O 0.9103(9) 0.7966(19) 1.0625(8) 0.121(4) Uani 0.267(6) 1 d G U P B 2
C43A C 0.9265(8) 0.9023(19) 1.0262(10) 0.089(3) Uani 0.267(6) 1 d G U P B 2
H43C H 0.974532 0.893437 1.022520 0.107 Uiso 0.267(6) 1 calc R U P B 2
H43D H 0.924386 0.981766 1.050455 0.107 Uiso 0.267(6) 1 calc R U P B 2
C44A C 0.8705(11) 0.902(2) 0.9550(9) 0.102(3) Uani 0.267(6) 1 d G U P B 2
H44C H 0.884954 0.848264 0.922789 0.123 Uiso 0.267(6) 1 calc R U P B 2
H44D H 0.860964 0.988343 0.936114 0.123 Uiso 0.267(6) 1 calc R U P B 2
C45A C 0.8059(7) 0.847(2) 0.9706(10) 0.092(3) Uani 0.267(6) 1 d G U P B 2
H45C H 0.781139 0.912500 0.988621 0.110 Uiso 0.267(6) 1 calc R U P B 2
H45D H 0.772034 0.808292 0.929565 0.110 Uiso 0.267(6) 1 calc R U P B 2
C46A C 0.8409(10) 0.7487(18) 1.0252(10) 0.104(3) Uani 0.267(6) 1 d G U P B 2
H46C H 0.812664 0.736075 1.056219 0.125 Uiso 0.267(6) 1 calc R U P B 2
H46D H 0.844861 0.667197 1.003485 0.125 Uiso 0.267(6) 1 calc R U P B 2


_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 1.775(4) . ?
Fe1 C3 1.810(3) . ?
Fe1 C1 1.818(4) . ?
Fe1 P1 2.2383(8) . ?
Fe1 S1 2.2844(9) . ?
Fe1 Fe2 2.6892(6) . ?
Fe2 C5 1.782(3) . ?
Fe2 C4 1.802(4) . ?
Fe2 C6 1.824(4) . ?
Fe2 P2 2.2383(9) . ?
Fe2 S1 2.2817(9) . ?
P1 C13 1.827(3) . ?
P1 C7 1.830(3) . ?
P1 C19 1.833(3) . ?
P2 C37A 1.797(4) . ?
P2 C31 1.824(3) . ?
P2 C25A 1.842(6) . ?
P2 C25 1.850(5) . ?
P2 C37 1.890(3) . ?
O1 C1 1.140(4) . ?
O2 C2 1.141(4) . ?
O3 C3 1.140(4) . ?
O4 C4 1.134(4) . ?
O5 C5 1.145(4) . ?
O6 C6 1.145(4) . ?
C7 C12 1.388(4) . ?
C7 C8 1.404(4) . ?
C8 C9 1.389(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.378(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.383(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.401(4) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.396(4) . ?
C13 C14 1.402(4) . ?
C14 C15 1.387(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.378(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.382(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.389(5) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.392(4) . ?
C19 C24 1.393(4) . ?
C20 C21 1.394(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.379(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.387(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.389(4) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.3900 . ?
C25 C30 1.3900 . ?
C26 C27 1.3900 . ?
C26 H26 0.9500 . ?
C27 C28 1.3900 . ?
C27 H27 0.9500 . ?
C28 C29 1.3900 . ?
C28 H28 0.9500 . ?
C29 C30 1.3900 . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C25A C26A 1.3900 . ?
C25A C30A 1.3900 . ?
C26A C27A 1.3900 . ?
C26A H26A 0.9500 . ?
C27A C28A 1.3900 . ?
C27A H27A 0.9500 . ?
C28A C29A 1.3900 . ?
C28A H28A 0.9500 . ?
C29A C30A 1.3900 . ?
C29A H29A 0.9500 . ?
C30A H30A 0.9500 . ?
C31 C32 1.393(4) . ?
C31 C36 1.393(4) . ?
C32 C33 1.382(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.386(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.367(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.389(5) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.3900 . ?
C37 C42 1.3900 . ?
C38 C39 1.3900 . ?
C38 H38 0.9500 . ?
C39 C40 1.3900 . ?
C39 H39 0.9500 . ?
C40 C41 1.3900 . ?
C40 H40 0.9500 . ?
C41 C42 1.3900 . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C37A C38A 1.3900 . ?
C37A C42A 1.3900 . ?
C38A C39A 1.3900 . ?
C38A H38A 0.9500 . ?
C39A C40A 1.3900 . ?
C39A H39A 0.9500 . ?
C40A C41A 1.3900 . ?
C40A H40A 0.9500 . ?
C41A C42A 1.3900 . ?
C41A H41A 0.9500 . ?
C42A H42A 0.9500 . ?
O7 C43 1.4432 . ?
O7 C46 1.4432 . ?
C43 C44 1.5349 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.5387 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.5349 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
O7A C43A 1.4433 . ?
O7A C46A 1.4433 . ?
C43A C44A 1.5349 . ?
C43A H43C 0.9900 . ?
C43A H43D 0.9900 . ?
C44A C45A 1.5388 . ?
C44A H44C 0.9900 . ?
C44A H44D 0.9900 . ?
C45A C46A 1.5349 . ?
C45A H45C 0.9900 . ?
C45A H45D 0.9900 . ?
C46A H46C 0.9900 . ?
C46A H46D 0.9900 . ?

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 C3 91.92(16) . . ?
C2 Fe1 C1 94.30(17) . . ?
C3 Fe1 C1 173.50(16) . . ?
C2 Fe1 P1 101.95(11) . . ?
C3 Fe1 P1 89.02(10) . . ?
C1 Fe1 P1 91.51(11) . . ?
C2 Fe1 S1 149.38(11) . . ?
C3 Fe1 S1 97.62(11) . . ?
C1 Fe1 S1 76.04(12) . . ?
P1 Fe1 S1 107.22(3) . . ?
C2 Fe1 Fe2 99.94(11) . . ?
C3 Fe1 Fe2 79.84(10) . . ?
C1 Fe1 Fe2 97.22(11) . . ?
P1 Fe1 Fe2 155.71(3) . . ?
S1 Fe1 Fe2 53.87(2) . . ?
C5 Fe2 C4 93.31(16) . . ?
C5 Fe2 C6 99.73(17) . . ?
C4 Fe2 C6 166.37(16) . . ?
C5 Fe2 P2 99.83(11) . . ?
C4 Fe2 P2 92.35(11) . . ?
C6 Fe2 P2 89.29(12) . . ?
C5 Fe2 S1 148.22(11) . . ?
C4 Fe2 S1 90.10(11) . . ?
C6 Fe2 S1 76.74(11) . . ?
P2 Fe2 S1 111.59(3) . . ?
C5 Fe2 Fe1 95.36(11) . . ?
C4 Fe2 Fe1 81.37(11) . . ?
C6 Fe2 Fe1 93.45(11) . . ?
P2 Fe2 Fe1 163.88(3) . . ?
S1 Fe2 Fe1 53.96(2) . . ?
Fe2 S1 Fe1 72.17(3) . . ?
C13 P1 C7 104.03(14) . . ?
C13 P1 C19 103.29(14) . . ?
C7 P1 C19 102.75(13) . . ?
C13 P1 Fe1 113.87(10) . . ?
C7 P1 Fe1 115.40(10) . . ?
C19 P1 Fe1 115.89(10) . . ?
C37A P2 C31 109.6(2) . . ?
C37A P2 C25A 105.7(8) . . ?
C31 P2 C25A 100.0(7) . . ?
C31 P2 C25 103.8(6) . . ?
C31 P2 C37 102.01(19) . . ?
C25 P2 C37 101.7(6) . . ?
C37A P2 Fe2 107.5(3) . . ?
C31 P2 Fe2 114.30(10) . . ?
C25A P2 Fe2 119.1(7) . . ?
C25 P2 Fe2 114.4(6) . . ?
C37 P2 Fe2 118.66(14) . . ?
O1 C1 Fe1 177.7(3) . . ?
O2 C2 Fe1 178.0(3) . . ?
O3 C3 Fe1 175.1(3) . . ?
O4 C4 Fe2 177.4(3) . . ?
O5 C5 Fe2 175.7(4) . . ?
O6 C6 Fe2 177.7(4) . . ?
C12 C7 C8 119.3(3) . . ?
C12 C7 P1 121.4(2) . . ?
C8 C7 P1 119.2(2) . . ?
C9 C8 C7 119.9(3) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C10 C9 C8 120.4(3) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 120.3(3) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C10 C11 C12 119.9(3) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C7 C12 C11 120.2(3) . . ?
C7 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C18 C13 C14 118.0(3) . . ?
C18 C13 P1 119.7(2) . . ?
C14 C13 P1 122.3(2) . . ?
C15 C14 C13 120.6(3) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C16 C15 C14 120.7(3) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C17 119.5(3) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C16 C17 C18 120.4(3) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C17 C18 C13 120.8(3) . . ?
C17 C18 H18 119.6 . . ?
C13 C18 H18 119.6 . . ?
C20 C19 C24 119.2(3) . . ?
C20 C19 P1 121.0(2) . . ?
C24 C19 P1 119.7(2) . . ?
C19 C20 C21 120.4(3) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C22 C21 C20 120.2(3) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C21 C22 C23 119.6(3) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C22 C23 C24 120.7(3) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C23 C24 C19 119.9(3) . . ?
C23 C24 H24 120.0 . . ?
C19 C24 H24 120.0 . . ?
C26 C25 C30 120.0 . . ?
C26 C25 P2 121.6(8) . . ?
C30 C25 P2 118.4(8) . . ?
C25 C26 C27 120.0 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C28 C27 C26 120.0 . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C29 C28 C27 120.0 . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C30 C29 C28 120.0 . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C30 C25 120.0 . . ?
C29 C30 H30 120.0 . . ?
C25 C30 H30 120.0 . . ?
C26A C25A C30A 120.0 . . ?
C26A C25A P2 121.3(11) . . ?
C30A C25A P2 118.7(11) . . ?
C27A C26A C25A 120.0 . . ?
C27A C26A H26A 120.0 . . ?
C25A C26A H26A 120.0 . . ?
C26A C27A C28A 120.0 . . ?
C26A C27A H27A 120.0 . . ?
C28A C27A H27A 120.0 . . ?
C29A C28A C27A 120.0 . . ?
C29A C28A H28A 120.0 . . ?
C27A C28A H28A 120.0 . . ?
C28A C29A C30A 120.0 . . ?
C28A C29A H29A 120.0 . . ?
C30A C29A H29A 120.0 . . ?
C29A C30A C25A 120.0 . . ?
C29A C30A H30A 120.0 . . ?
C25A C30A H30A 120.0 . . ?
C32 C31 C36 118.8(3) . . ?
C32 C31 P2 117.1(2) . . ?
C36 C31 P2 124.0(2) . . ?
C33 C32 C31 120.7(3) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C32 C33 C34 119.9(3) . . ?
C32 C33 H33 120.1 . . ?
C34 C33 H33 120.1 . . ?
C35 C34 C33 119.9(3) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 C36 120.8(3) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 H35 119.6 . . ?
C35 C36 C31 119.8(3) . . ?
C35 C36 H36 120.1 . . ?
C31 C36 H36 120.1 . . ?
C38 C37 C42 120.0 . . ?
C38 C37 P2 119.9(2) . . ?
C42 C37 P2 120.0(2) . . ?
C37 C38 C39 120.0 . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C40 C39 C38 120.0 . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C41 C40 C39 120.0 . . ?
C41 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C40 C41 C42 120.0 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
C41 C42 C37 120.0 . . ?
C41 C42 H42 120.0 . . ?
C37 C42 H42 120.0 . . ?
C38A C37A C42A 120.0 . . ?
C38A C37A P2 121.4(3) . . ?
C42A C37A P2 118.5(3) . . ?
C39A C38A C37A 120.0 . . ?
C39A C38A H38A 120.0 . . ?
C37A C38A H38A 120.0 . . ?
C38A C39A C40A 120.0 . . ?
C38A C39A H39A 120.0 . . ?
C40A C39A H39A 120.0 . . ?
C41A C40A C39A 120.0 . . ?
C41A C40A H40A 120.0 . . ?
C39A C40A H40A 120.0 . . ?
C40A C41A C42A 120.0 . . ?
C40A C41A H41A 120.0 . . ?
C42A C41A H41A 120.0 . . ?
C41A C42A C37A 120.0 . . ?
C41A C42A H42A 120.0 . . ?
C37A C42A H42A 120.0 . . ?
C43 O7 C46 109.5 . . ?
O7 C43 C44 106.4 . . ?
O7 C43 H43A 110.4 . . ?
C44 C43 H43A 110.4 . . ?
O7 C43 H43B 110.4 . . ?
C44 C43 H43B 110.4 . . ?
H43A C43 H43B 108.6 . . ?
C43 C44 C45 101.5 . . ?
C43 C44 H44A 111.5 . . ?
C45 C44 H44A 111.5 . . ?
C43 C44 H44B 111.5 . . ?
C45 C44 H44B 111.5 . . ?
H44A C44 H44B 109.3 . . ?
C46 C45 C44 101.5 . . ?
C46 C45 H45A 111.5 . . ?
C44 C45 H45A 111.5 . . ?
C46 C45 H45B 111.5 . . ?
C44 C45 H45B 111.5 . . ?
H45A C45 H45B 109.3 . . ?
O7 C46 C45 106.4 . . ?
O7 C46 H46A 110.4 . . ?
C45 C46 H46A 110.4 . . ?
O7 C46 H46B 110.4 . . ?
C45 C46 H46B 110.4 . . ?
H46A C46 H46B 108.6 . . ?
C43A O7A C46A 109.5 . . ?
O7A C43A C44A 106.4 . . ?
O7A C43A H43C 110.4 . . ?
C44A C43A H43C 110.4 . . ?
O7A C43A H43D 110.4 . . ?
C44A C43A H43D 110.4 . . ?
H43C C43A H43D 108.6 . . ?
C43A C44A C45A 101.5 . . ?
C43A C44A H44C 111.5 . . ?
C45A C44A H44C 111.5 . . ?
C43A C44A H44D 111.5 . . ?
C45A C44A H44D 111.5 . . ?
H44C C44A H44D 109.3 . . ?
C46A C45A C44A 101.5 . . ?
C46A C45A H45C 111.5 . . ?
C44A C45A H45C 111.5 . . ?
C46A C45A H45D 111.5 . . ?
C44A C45A H45D 111.5 . . ?
H45C C45A H45D 109.3 . . ?
O7A C46A C45A 106.4 . . ?
O7A C46A H46C 110.4 . . ?
C45A C46A H46C 110.4 . . ?
O7A C46A H46D 110.4 . . ?
C45A C46A H46D 110.4 . . ?
H46C C46A H46D 108.6 . . ?

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
C13 P1 C7 C12 -128.6(3) . . . . ?
C19 P1 C7 C12 -21.1(3) . . . . ?
Fe1 P1 C7 C12 106.0(3) . . . . ?
C13 P1 C7 C8 55.2(3) . . . . ?
C19 P1 C7 C8 162.6(3) . . . . ?
Fe1 P1 C7 C8 -70.3(3) . . . . ?
C12 C7 C8 C9 0.2(5) . . . . ?
P1 C7 C8 C9 176.5(3) . . . . ?
C7 C8 C9 C10 -0.5(5) . . . . ?
C8 C9 C10 C11 0.8(5) . . . . ?
C9 C10 C11 C12 -0.8(6) . . . . ?
C8 C7 C12 C11 -0.1(5) . . . . ?
P1 C7 C12 C11 -176.4(3) . . . . ?
C10 C11 C12 C7 0.4(6) . . . . ?
C7 P1 C13 C18 -164.0(3) . . . . ?
C19 P1 C13 C18 89.0(3) . . . . ?
Fe1 P1 C13 C18 -37.5(3) . . . . ?
C7 P1 C13 C14 17.0(3) . . . . ?
C19 P1 C13 C14 -90.0(3) . . . . ?
Fe1 P1 C13 C14 143.4(2) . . . . ?
C18 C13 C14 C15 0.5(5) . . . . ?
P1 C13 C14 C15 179.5(3) . . . . ?
C13 C14 C15 C16 0.2(5) . . . . ?
C14 C15 C16 C17 -0.5(5) . . . . ?
C15 C16 C17 C18 0.1(6) . . . . ?
C16 C17 C18 C13 0.5(5) . . . . ?
C14 C13 C18 C17 -0.8(5) . . . . ?
P1 C13 C18 C17 -179.9(3) . . . . ?
C13 P1 C19 C20 34.0(3) . . . . ?
C7 P1 C19 C20 -74.0(3) . . . . ?
Fe1 P1 C19 C20 159.2(2) . . . . ?
C13 P1 C19 C24 -148.8(2) . . . . ?
C7 P1 C19 C24 103.2(3) . . . . ?
Fe1 P1 C19 C24 -23.6(3) . . . . ?
C24 C19 C20 C21 -0.1(4) . . . . ?
P1 C19 C20 C21 177.1(2) . . . . ?
C19 C20 C21 C22 0.2(5) . . . . ?
C20 C21 C22 C23 -0.1(5) . . . . ?
C21 C22 C23 C24 0.1(5) . . . . ?
C22 C23 C24 C19 0.0(5) . . . . ?
C20 C19 C24 C23 0.0(4) . . . . ?
P1 C19 C24 C23 -177.2(2) . . . . ?
C31 P2 C25 C26 -12.2(8) . . . . ?
C37 P2 C25 C26 93.4(7) . . . . ?
Fe2 P2 C25 C26 -137.4(6) . . . . ?
C31 P2 C25 C30 167.7(7) . . . . ?
C37 P2 C25 C30 -86.7(8) . . . . ?
Fe2 P2 C25 C30 42.5(10) . . . . ?
C30 C25 C26 C27 0.0 . . . . ?
P2 C25 C26 C27 179.9(11) . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
C26 C27 C28 C29 0.0 . . . . ?
C27 C28 C29 C30 0.0 . . . . ?
C28 C29 C30 C25 0.0 . . . . ?
C26 C25 C30 C29 0.0 . . . . ?
P2 C25 C30 C29 -179.9(10) . . . . ?
C37A P2 C25A C26A 108.3(8) . . . . ?
C31 P2 C25A C26A -5.5(9) . . . . ?
Fe2 P2 C25A C26A -130.7(8) . . . . ?
C37A P2 C25A C30A -72.7(12) . . . . ?
C31 P2 C25A C30A 173.5(10) . . . . ?
Fe2 P2 C25A C30A 48.3(13) . . . . ?
C30A C25A C26A C27A 0.0 . . . . ?
P2 C25A C26A C27A 179.0(14) . . . . ?
C25A C26A C27A C28A 0.0 . . . . ?
C26A C27A C28A C29A 0.0 . . . . ?
C27A C28A C29A C30A 0.0 . . . . ?
C28A C29A C30A C25A 0.0 . . . . ?
C26A C25A C30A C29A 0.0 . . . . ?
P2 C25A C30A C29A -179.0(14) . . . . ?
C37A P2 C31 C32 169.0(3) . . . . ?
C25A P2 C31 C32 -80.2(8) . . . . ?
C25 P2 C31 C32 -77.0(6) . . . . ?
C37 P2 C31 C32 177.6(3) . . . . ?
Fe2 P2 C31 C32 48.3(3) . . . . ?
C37A P2 C31 C36 -14.4(4) . . . . ?
C25A P2 C31 C36 96.4(8) . . . . ?
C25 P2 C31 C36 99.6(7) . . . . ?
C37 P2 C31 C36 -5.8(3) . . . . ?
Fe2 P2 C31 C36 -135.1(3) . . . . ?
C36 C31 C32 C33 -1.3(5) . . . . ?
P2 C31 C32 C33 175.5(3) . . . . ?
C31 C32 C33 C34 1.4(5) . . . . ?
C32 C33 C34 C35 -0.1(6) . . . . ?
C33 C34 C35 C36 -1.3(6) . . . . ?
C34 C35 C36 C31 1.4(6) . . . . ?
C32 C31 C36 C35 -0.1(5) . . . . ?
P2 C31 C36 C35 -176.6(3) . . . . ?
C31 P2 C37 C38 -105.0(3) . . . . ?
C25 P2 C37 C38 147.9(6) . . . . ?
Fe2 P2 C37 C38 21.5(3) . . . . ?
C31 P2 C37 C42 71.9(3) . . . . ?
C25 P2 C37 C42 -35.1(7) . . . . ?
Fe2 P2 C37 C42 -161.5(2) . . . . ?
C42 C37 C38 C39 0.0 . . . . ?
P2 C37 C38 C39 177.0(4) . . . . ?
C37 C38 C39 C40 0.0 . . . . ?
C38 C39 C40 C41 0.0 . . . . ?
C39 C40 C41 C42 0.0 . . . . ?
C40 C41 C42 C37 0.0 . . . . ?
C38 C37 C42 C41 0.0 . . . . ?
P2 C37 C42 C41 -177.0(4) . . . . ?
C31 P2 C37A C38A 139.8(4) . . . . ?
C25A P2 C37A C38A 32.8(9) . . . . ?
Fe2 P2 C37A C38A -95.4(4) . . . . ?
C31 P2 C37A C42A -43.6(4) . . . . ?
C25A P2 C37A C42A -150.6(8) . . . . ?
Fe2 P2 C37A C42A 81.2(4) . . . . ?
C42A C37A C38A C39A 0.0 . . . . ?
P2 C37A C38A C39A 176.6(6) . . . . ?
C37A C38A C39A C40A 0.0 . . . . ?
C38A C39A C40A C41A 0.0 . . . . ?
C39A C40A C41A C42A 0.0 . . . . ?
C40A C41A C42A C37A 0.0 . . . . ?
C38A C37A C42A C41A 0.0 . . . . ?
P2 C37A C42A C41A -176.7(6) . . . . ?
C46 O7 C43 C44 -12.3 . . . . ?
O7 C43 C44 C45 31.5 . . . . ?
C43 C44 C45 C46 -37.4 . . . . ?
C43 O7 C46 C45 -12.4 . . . . ?
C44 C45 C46 O7 31.5 . . . . ?
C46A O7A C43A C44A -12.4 . . . . ?
O7A C43A C44A C45A 31.5 . . . . ?
C43A C44A C45A C46A -37.4 . . . . ?
C43A O7A C46A C45A -12.4 . . . . ?
C44A C45A C46A O7A 31.5 . . . . ?

_refine_diff_density_max         2.052
_refine_diff_density_min         -0.991
_refine_diff_density_rms         0.104



loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 0.00 0.00 0.0130
-1.00 0.00 0.00 0.0160
-1.00 -1.00 2.00 0.0960
1.00 2.00 -1.00 0.1410
1.00 0.00 -2.00 0.1440
1.00 -1.00 -2.00 0.0730
-1.00 2.00 2.00 0.0900
####################################################################### 
# 
# 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_ed82gs
_database_code_depnum_ccdc_archive 'CCDC 2063554'
loop_
_audit_author_name
_audit_author_address
'Toby Woods'
;University of Illinois
United States of America
;
_audit_update_record             
;
2021-02-17 deposited with the CCDC.	2021-04-14 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         'C43 H33 Fe2 O6 P2 S, C F3 O3 S'
_chemical_formula_sum            'C44 H33 F3 Fe2 O9 P2 S2'
_chemical_formula_structural     ?
_chemical_formula_weight         1000.46

_chemical_absolute_configuration ?
_chemical_formula_iupac          ?
_chemical_formula_analytical     ?
_chemical_compound_source        ?

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'
F F 0.0171 0.0103 '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'

_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                   10.9358(4)
_cell_length_b                   11.7041(4)
_cell_length_c                   18.2029(6)
_cell_angle_alpha                92.9457(5)
_cell_angle_beta                 101.9924(5)
_cell_angle_gamma                107.1325(6)
_cell_volume                     2162.02(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    92586
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      28.30
_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_F_000             1020
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.305
_exptl_crystal_size_mid          0.227
_exptl_crystal_size_min          0.090
_exptl_crystal_id                ed82gs

_exptl_crystal_preparation       
; 
The data crystal was mounted using oil (Paratone-N, Exxon) to a 
0.3 mm cryo-loop (Hampton Research) with the (0 -1 5) scattering 
planes roughly normal to the spindle axis. 
;
_exptl_absorpt_coefficient_mu    0.910
_shelx_estimated_absorpt_T_min   0.769
_shelx_estimated_absorpt_T_max   0.923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6913
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS V2016/2 (Krause et al., 2015)'

_exptl_absorpt_special_details   ?
_exptl_special_details           
; 
One distinct cell was identified using APEX3 (Bruker, 2018). 11 frame series 
were integrated and filtered for statistical outliers using SAINT v8.38A 
(Bruker, 2018) then corrected for absorption by multi-scan methods using SADABS 
v2016/2 (Krause et al., 2015). No decay correction was applied. 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_wavelength_id  ed82gs
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_source                   ?
_diffrn_standards_number         ?
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_time  ?

_diffrn_measurement_device_type  ?
_diffrn_measurement_device       'Bruker D8 Venture/Photon II'
_diffrn_measurement_method       'profile data from φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            158416

_diffrn_reflns_av_unetI/netI     0.0134
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.281
_diffrn_reflns_theta_max         28.304
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10743
_reflns_number_gt                10265
_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       'APEX3 V2018.7-2 (Bruker, 2018)'

_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        
; 
SAINT V8.38A, XPREP v2014/2, (Bruker, 2018), SADABS V2016/2 
(Krause et al., 2015) 
;
_computing_structure_solution    'SHELXT-2014-5 (Sheldrick, 2015b)'
_computing_structure_refinement  'SHELXL-2018-3 (Sheldrick, 2015a)'
_computing_molecular_graphics    
; 
SHELXTL v2014-7 (Bruker, 2018), CrystalMaker v9.2.8 (CrystalMaker, 2016) 
;
_computing_publication_material  'XCIF V2014-2 (Bruker, 2018)'

_refine_special_details          
; 
Structure was phased by dual space methods (Sheldrick, 2015b). Systematic 
conditions suggested the ambiguous space group P-1. The space group choice was 
confirmed by successful convergence of the full-matrix least-squares refinement 
on F². The final difference Fourier map had no significant features. A final 
analysis of variance between observed and calculated structure factors showed 
little dependence on amplitude or resolution. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0221P)²+1.2991P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'dual space'
_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         10743
_refine_ls_number_parameters     560
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0226
_refine_ls_R_factor_gt           0.0214
_refine_ls_wR_factor_ref         0.0551
_refine_ls_wR_factor_gt          0.0542
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

_refine_ls_abs_structure_details ?
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 0.57125(2) 0.51149(2) 0.79059(2) 0.01032(4) Uani 1 1 d . . . . .
Fe2 Fe 0.46169(2) 0.62461(2) 0.68176(2) 0.01091(4) Uani 1 1 d . . . . .
S1 S 0.66748(3) 0.69295(2) 0.75662(2) 0.01145(5) Uani 1 1 d . . . . .
S2 S 0.12049(3) 0.91026(3) 0.78418(2) 0.01911(6) Uani 1 1 d . . . . .
P1 P 0.73443(3) 0.49922(2) 0.88871(2) 0.01033(5) Uani 1 1 d . . . . .
P2 P 0.46870(3) 0.77336(2) 0.60580(2) 0.01053(5) Uani 1 1 d . . . . .
F1 F -0.04851(10) 0.95169(9) 0.67170(6) 0.0440(2) Uani 1 1 d . . . . .
F2 F 0.15427(11) 1.04662(9) 0.67605(5) 0.0406(2) Uani 1 1 d . . . . .
F3 F 0.05680(11) 1.10580(8) 0.75447(6) 0.0399(2) Uani 1 1 d . . . . .
O1 O 0.68291(9) 0.38473(8) 0.69009(5) 0.02101(18) Uani 1 1 d . . . . .
O2 O 0.33218(9) 0.30270(8) 0.75223(5) 0.02430(19) Uani 1 1 d . . . . .
O3 O 0.44929(9) 0.58666(9) 0.90623(5) 0.02217(18) Uani 1 1 d . . . . .
O4 O 0.54780(11) 0.48834(9) 0.57279(5) 0.0257(2) Uani 1 1 d . . . . .
O5 O 0.19310(9) 0.46121(9) 0.62655(6) 0.0309(2) Uani 1 1 d . . . . .
O6 O 0.36145(10) 0.73728(10) 0.79505(5) 0.0272(2) Uani 1 1 d . . . . .
O7 O 0.13199(11) 0.81661(9) 0.73414(7) 0.0341(2) Uani 1 1 d . . . . .
O8 O 0.01530(11) 0.87405(10) 0.82278(6) 0.0323(2) Uani 1 1 d . . . . .
O9 O 0.24292(10) 0.98910(10) 0.83052(6) 0.0325(2) Uani 1 1 d . . . . .
C1 C 0.64219(11) 0.43695(10) 0.72779(6) 0.0148(2) Uani 1 1 d . . . . .
C2 C 0.42738(12) 0.38189(11) 0.76812(6) 0.0166(2) Uani 1 1 d . . . . .
C3 C 0.49867(11) 0.56339(10) 0.86110(6) 0.0148(2) Uani 1 1 d . . . . .
C4 C 0.51697(12) 0.54169(10) 0.61542(6) 0.0165(2) Uani 1 1 d . . . . .
C5 C 0.29807(12) 0.52511(11) 0.64666(7) 0.0196(2) Uani 1 1 d . . . . .
C6 C 0.40072(11) 0.69647(11) 0.75103(7) 0.0169(2) Uani 1 1 d . . . . .
C7 C 0.69115(12) 0.81976(10) 0.82625(6) 0.0173(2) Uani 1 1 d . . . . .
H7A H 0.675000 0.886983 0.800204 0.026 Uiso 1 1 calc R U . . .
H7B H 0.781630 0.844912 0.857013 0.026 Uiso 1 1 calc R U . . .
H7C H 0.629569 0.795593 0.858980 0.026 Uiso 1 1 calc R U . . .
C8 C 0.87170(10) 0.47632(10) 0.85375(6) 0.01232(19) Uani 1 1 d . . . . .
C9 C 0.93149(11) 0.55679(10) 0.80743(6) 0.0149(2) Uani 1 1 d . . . . .
H9 H 0.906493 0.626970 0.798674 0.018 Uiso 1 1 calc R U . . .
C10 C 1.02705(11) 0.53424(11) 0.77435(7) 0.0181(2) Uani 1 1 d . . . . .
H10 H 1.068608 0.589878 0.744017 0.022 Uiso 1 1 calc R U . . .
C11 C 1.06182(12) 0.43034(12) 0.78564(7) 0.0200(2) Uani 1 1 d . . . . .
H11 H 1.126207 0.414395 0.762407 0.024 Uiso 1 1 calc R U . . .
C12 C 1.00257(12) 0.34994(11) 0.83078(7) 0.0183(2) Uani 1 1 d . . . . .
H12 H 1.026247 0.278789 0.838136 0.022 Uiso 1 1 calc R U . . .
C13 C 0.90852(11) 0.37278(10) 0.86544(6) 0.0145(2) Uani 1 1 d . . . . .
H13 H 0.869422 0.318003 0.897005 0.017 Uiso 1 1 calc R U . . .
C14 C 0.69091(11) 0.37799(10) 0.94664(6) 0.01209(19) Uani 1 1 d . . . . .
C15 C 0.57582(11) 0.28119(10) 0.92186(6) 0.0153(2) Uani 1 1 d . . . . .
H15 H 0.515327 0.281815 0.876241 0.018 Uiso 1 1 calc R U . . .
C16 C 0.54829(12) 0.18335(10) 0.96321(7) 0.0188(2) Uani 1 1 d . . . . .
H16 H 0.469448 0.117923 0.945854 0.023 Uiso 1 1 calc R U . . .
C17 C 0.63661(12) 0.18209(10) 1.02980(7) 0.0178(2) Uani 1 1 d . . . . .
H17 H 0.618965 0.115163 1.057751 0.021 Uiso 1 1 calc R U . . .
C18 C 0.75107(11) 0.27895(11) 1.05560(6) 0.0158(2) Uani 1 1 d . . . . .
H18 H 0.810895 0.278178 1.101473 0.019 Uiso 1 1 calc R U . . .
C19 C 0.77848(11) 0.37675(10) 1.01478(6) 0.0141(2) Uani 1 1 d . . . . .
H19 H 0.856466 0.442795 1.032965 0.017 Uiso 1 1 calc R U . . .
C20 C 0.80355(11) 0.63542(10) 0.95662(6) 0.01240(19) Uani 1 1 d . . . . .
C21 C 0.92005(11) 0.72362(10) 0.95420(6) 0.0152(2) Uani 1 1 d . . . . .
H21 H 0.970445 0.709780 0.919989 0.018 Uiso 1 1 calc R U . . .
C22 C 0.96306(12) 0.83200(11) 1.00166(7) 0.0190(2) Uani 1 1 d . . . . .
H22 H 1.043082 0.891165 0.999984 0.023 Uiso 1 1 calc R U . . .
C23 C 0.88987(13) 0.85402(11) 1.05128(7) 0.0197(2) Uani 1 1 d . . . . .
H23 H 0.917966 0.928966 1.082396 0.024 Uiso 1 1 calc R U . . .
C24 C 0.77490(12) 0.76547(11) 1.05515(7) 0.0187(2) Uani 1 1 d . . . . .
H24 H 0.725349 0.779605 1.089783 0.022 Uiso 1 1 calc R U . . .
C25 C 0.73200(11) 0.65654(10) 1.00877(6) 0.0156(2) Uani 1 1 d . . . . .
H25 H 0.654075 0.596186 1.012343 0.019 Uiso 1 1 calc R U . . .
C26 C 0.57928(11) 0.78109(10) 0.54206(6) 0.0132(2) Uani 1 1 d . . . . .
C27 C 0.54449(12) 0.80466(10) 0.46733(6) 0.0158(2) Uani 1 1 d . . . . .
H27 H 0.462520 0.817977 0.448999 0.019 Uiso 1 1 calc R U . . .
C28 C 0.62983(13) 0.80860(11) 0.41984(7) 0.0191(2) Uani 1 1 d . . . . .
H28 H 0.605604 0.824203 0.369041 0.023 Uiso 1 1 calc R U . . .
C29 C 0.74997(13) 0.78993(11) 0.44608(7) 0.0214(2) Uani 1 1 d . . . . .
H29 H 0.807301 0.791798 0.413138 0.026 Uiso 1 1 calc R U . . .
C30 C 0.78649(13) 0.76849(12) 0.52052(7) 0.0220(2) Uani 1 1 d . . . . .
H30 H 0.869411 0.756950 0.538785 0.026 Uiso 1 1 calc R U . . .
C31 C 0.70147(12) 0.76392(11) 0.56835(7) 0.0176(2) Uani 1 1 d . . . . .
H31 H 0.726602 0.749030 0.619219 0.021 Uiso 1 1 calc R U . . .
C32 C 0.31380(11) 0.76449(10) 0.54135(6) 0.0135(2) Uani 1 1 d . . . . .
C33 C 0.26930(12) 0.86436(11) 0.53221(7) 0.0183(2) Uani 1 1 d . . . . .
H33 H 0.315755 0.938022 0.563856 0.022 Uiso 1 1 calc R U . . .
C34 C 0.15695(12) 0.85618(12) 0.47681(7) 0.0224(2) Uani 1 1 d . . . . .
H34 H 0.126566 0.924080 0.471127 0.027 Uiso 1 1 calc R U . . .
C35 C 0.08947(12) 0.74949(12) 0.43004(7) 0.0232(3) Uani 1 1 d . . . . .
H35 H 0.013672 0.744616 0.391828 0.028 Uiso 1 1 calc R U . . .
C36 C 0.13257(12) 0.64947(12) 0.43896(7) 0.0224(2) Uani 1 1 d . . . . .
H36 H 0.085897 0.576133 0.407025 0.027 Uiso 1 1 calc R U . . .
C37 C 0.24366(11) 0.65661(11) 0.49442(7) 0.0177(2) Uani 1 1 d . . . . .
H37 H 0.272318 0.587812 0.500599 0.021 Uiso 1 1 calc R U . . .
C38 C 0.52709(11) 0.92160(10) 0.66007(6) 0.01262(19) Uani 1 1 d . . . . .
C39 C 0.65298(11) 1.00003(10) 0.66338(7) 0.0165(2) Uani 1 1 d . . . . .
H39 H 0.705109 0.980742 0.631905 0.020 Uiso 1 1 calc R U . . .
C40 C 0.70181(12) 1.10637(11) 0.71284(7) 0.0205(2) Uani 1 1 d . . . . .
H40 H 0.787094 1.159878 0.714877 0.025 Uiso 1 1 calc R U . . .
C41 C 0.62602(12) 1.13430(11) 0.75917(7) 0.0200(2) Uani 1 1 d . . . . .
H41 H 0.660854 1.205618 0.794044 0.024 Uiso 1 1 calc R U . . .
C42 C 0.49951(12) 1.05857(11) 0.75485(7) 0.0178(2) Uani 1 1 d . . . . .
H42 H 0.447262 1.079148 0.785787 0.021 Uiso 1 1 calc R U . . .
C43 C 0.44957(11) 0.95278(10) 0.70526(6) 0.0145(2) Uani 1 1 d . . . . .
H43 H 0.362753 0.901402 0.701906 0.017 Uiso 1 1 calc R U . . .
C44 C 0.06760(13) 1.00820(11) 0.71849(7) 0.0225(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
Fe1 C2 1.7906(12) . ?
Fe1 C3 1.8093(12) . ?
Fe1 C1 1.8260(12) . ?
Fe1 S1 2.2558(3) . ?
Fe1 P1 2.2909(3) . ?
Fe1 Fe2 2.7074(2) . ?
Fe2 C5 1.7852(13) . ?
Fe2 C4 1.8149(12) . ?
Fe2 C6 1.8201(12) . ?
Fe2 S1 2.2614(3) . ?
Fe2 P2 2.2719(3) . ?
S1 C7 1.8221(12) . ?
S2 O7 1.4399(11) . ?
S2 O8 1.4407(10) . ?
S2 O9 1.4416(11) . ?
S2 C44 1.8228(13) . ?
P1 C14 1.8211(11) . ?
P1 C20 1.8275(11) . ?
P1 C8 1.8294(11) . ?
P2 C38 1.8174(11) . ?
P2 C32 1.8207(11) . ?
P2 C26 1.8293(11) . ?
F1 C44 1.3315(16) . ?
F2 C44 1.3366(16) . ?
F3 C44 1.3352(15) . ?
O1 C1 1.1345(15) . ?
O2 C2 1.1426(15) . ?
O3 C3 1.1352(15) . ?
O4 C4 1.1352(15) . ?
O5 C5 1.1413(16) . ?
O6 C6 1.1310(15) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C13 1.3980(15) . ?
C8 C9 1.4047(15) . ?
C9 C10 1.3899(16) . ?
C9 H9 0.9500 . ?
C10 C11 1.3897(17) . ?
C10 H10 0.9500 . ?
C11 C12 1.3864(17) . ?
C11 H11 0.9500 . ?
C12 C13 1.3934(16) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.3938(15) . ?
C14 C19 1.4043(15) . ?
C15 C16 1.3957(16) . ?
C15 H15 0.9500 . ?
C16 C17 1.3878(17) . ?
C16 H16 0.9500 . ?
C17 C18 1.3919(17) . ?
C17 H17 0.9500 . ?
C18 C19 1.3892(15) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.3942(15) . ?
C20 C25 1.4047(15) . ?
C21 C22 1.3942(16) . ?
C21 H21 0.9500 . ?
C22 C23 1.3859(18) . ?
C22 H22 0.9500 . ?
C23 C24 1.3916(18) . ?
C23 H23 0.9500 . ?
C24 C25 1.3895(16) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.3988(15) . ?
C26 C31 1.3991(16) . ?
C27 C28 1.3909(16) . ?
C27 H27 0.9500 . ?
C28 C29 1.3860(18) . ?
C28 H28 0.9500 . ?
C29 C30 1.3885(18) . ?
C29 H29 0.9500 . ?
C30 C31 1.3918(16) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.3971(16) . ?
C32 C37 1.3995(16) . ?
C33 C34 1.3934(16) . ?
C33 H33 0.9500 . ?
C34 C35 1.3841(19) . ?
C34 H34 0.9500 . ?
C35 C36 1.3898(19) . ?
C35 H35 0.9500 . ?
C36 C37 1.3871(16) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C39 1.3989(15) . ?
C38 C43 1.4033(15) . ?
C39 C40 1.3922(16) . ?
C39 H39 0.9500 . ?
C40 C41 1.3881(17) . ?
C40 H40 0.9500 . ?
C41 C42 1.3896(17) . ?
C41 H41 0.9500 . ?
C42 C43 1.3886(16) . ?
C42 H42 0.9500 . ?
C43 H43 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
C2 Fe1 C3 86.56(5) . . ?
C2 Fe1 C1 88.29(5) . . ?
C3 Fe1 C1 170.42(5) . . ?
C2 Fe1 S1 144.44(4) . . ?
C3 Fe1 S1 97.52(4) . . ?
C1 Fe1 S1 91.37(4) . . ?
C2 Fe1 P1 114.75(4) . . ?
C3 Fe1 P1 87.12(4) . . ?
C1 Fe1 P1 87.71(4) . . ?
S1 Fe1 P1 100.753(11) . . ?
C2 Fe1 Fe2 91.31(4) . . ?
C3 Fe1 Fe2 93.47(3) . . ?
C1 Fe1 Fe2 94.72(3) . . ?
S1 Fe1 Fe2 53.272(8) . . ?
P1 Fe1 Fe2 153.902(10) . . ?
C5 Fe2 C4 89.24(6) . . ?
C5 Fe2 C6 88.13(6) . . ?
C4 Fe2 C6 175.45(5) . . ?
C5 Fe2 S1 157.21(4) . . ?
C4 Fe2 S1 90.69(4) . . ?
C6 Fe2 S1 90.30(4) . . ?
C5 Fe2 P2 102.34(4) . . ?
C4 Fe2 P2 90.42(4) . . ?
C6 Fe2 P2 93.77(4) . . ?
S1 Fe2 P2 100.447(11) . . ?
C5 Fe2 Fe1 104.18(4) . . ?
C4 Fe2 Fe1 86.92(3) . . ?
C6 Fe2 Fe1 90.12(3) . . ?
S1 Fe2 Fe1 53.082(8) . . ?
P2 Fe2 Fe1 153.305(10) . . ?
C7 S1 Fe1 114.18(4) . . ?
C7 S1 Fe2 113.30(4) . . ?
Fe1 S1 Fe2 73.646(10) . . ?
O7 S2 O8 115.48(7) . . ?
O7 S2 O9 115.43(7) . . ?
O8 S2 O9 114.69(7) . . ?
O7 S2 C44 102.34(6) . . ?
O8 S2 C44 103.50(6) . . ?
O9 S2 C44 102.73(6) . . ?
C14 P1 C20 104.23(5) . . ?
C14 P1 C8 104.59(5) . . ?
C20 P1 C8 106.34(5) . . ?
C14 P1 Fe1 116.90(4) . . ?
C20 P1 Fe1 113.14(4) . . ?
C8 P1 Fe1 110.74(4) . . ?
C38 P2 C32 106.19(5) . . ?
C38 P2 C26 104.77(5) . . ?
C32 P2 C26 102.64(5) . . ?
C38 P2 Fe2 111.89(4) . . ?
C32 P2 Fe2 115.99(4) . . ?
C26 P2 Fe2 114.27(4) . . ?
O1 C1 Fe1 176.18(10) . . ?
O2 C2 Fe1 176.66(11) . . ?
O3 C3 Fe1 174.56(10) . . ?
O4 C4 Fe2 177.98(11) . . ?
O5 C5 Fe2 177.80(11) . . ?
O6 C6 Fe2 177.54(11) . . ?
S1 C7 H7A 109.5 . . ?
S1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
S1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C13 C8 C9 119.16(10) . . ?
C13 C8 P1 120.85(8) . . ?
C9 C8 P1 119.60(8) . . ?
C10 C9 C8 120.33(11) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C11 C10 C9 120.03(11) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C12 C11 C10 120.02(11) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 120.45(11) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C12 C13 C8 119.99(11) . . ?
C12 C13 H13 120.0 . . ?
C8 C13 H13 120.0 . . ?
C15 C14 C19 118.97(10) . . ?
C15 C14 P1 120.96(8) . . ?
C19 C14 P1 119.91(8) . . ?
C14 C15 C16 120.85(10) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C17 C16 C15 119.69(11) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C16 C17 C18 119.96(11) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C19 C18 C17 120.49(11) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C14 120.01(10) . . ?
C18 C19 H19 120.0 . . ?
C14 C19 H19 120.0 . . ?
C21 C20 C25 118.90(10) . . ?
C21 C20 P1 121.83(8) . . ?
C25 C20 P1 119.06(8) . . ?
C20 C21 C22 120.42(11) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C23 C22 C21 120.45(11) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C23 C24 119.47(11) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
C25 C24 C23 120.53(11) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24 C25 C20 120.17(11) . . ?
C24 C25 H25 119.9 . . ?
C20 C25 H25 119.9 . . ?
C27 C26 C31 119.08(10) . . ?
C27 C26 P2 121.26(9) . . ?
C31 C26 P2 119.65(8) . . ?
C28 C27 C26 120.04(11) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C29 C28 C27 120.48(11) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C28 C29 C30 119.97(11) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 C31 119.92(12) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C30 C31 C26 120.49(11) . . ?
C30 C31 H31 119.8 . . ?
C26 C31 H31 119.8 . . ?
C33 C32 C37 119.07(10) . . ?
C33 C32 P2 122.29(9) . . ?
C37 C32 P2 118.37(9) . . ?
C34 C33 C32 120.17(11) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C35 C34 C33 120.24(12) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C34 C35 C36 120.00(11) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C37 C36 C35 120.08(12) . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C36 C37 C32 120.43(11) . . ?
C36 C37 H37 119.8 . . ?
C32 C37 H37 119.8 . . ?
C39 C38 C43 119.48(10) . . ?
C39 C38 P2 121.08(8) . . ?
C43 C38 P2 119.14(8) . . ?
C40 C39 C38 119.95(11) . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C41 C40 C39 120.07(11) . . ?
C41 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C40 C41 C42 120.40(11) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 H41 119.8 . . ?
C43 C42 C41 119.91(11) . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C42 C43 C38 120.13(11) . . ?
C42 C43 H43 119.9 . . ?
C38 C43 H43 119.9 . . ?
F1 C44 F3 107.51(11) . . ?
F1 C44 F2 107.42(11) . . ?
F3 C44 F2 107.12(11) . . ?
F1 C44 S2 111.83(9) . . ?
F3 C44 S2 111.96(9) . . ?
F2 C44 S2 110.76(9) . . ?

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
C14 P1 C8 C13 8.19(10) . . . . ?
C20 P1 C8 C13 118.13(9) . . . . ?
Fe1 P1 C8 C13 -118.57(8) . . . . ?
C14 P1 C8 C9 -178.95(9) . . . . ?
C20 P1 C8 C9 -69.01(10) . . . . ?
Fe1 P1 C8 C9 54.29(9) . . . . ?
C13 C8 C9 C10 -0.69(16) . . . . ?
P1 C8 C9 C10 -173.67(9) . . . . ?
C8 C9 C10 C11 1.44(18) . . . . ?
C9 C10 C11 C12 -0.92(18) . . . . ?
C10 C11 C12 C13 -0.34(18) . . . . ?
C11 C12 C13 C8 1.09(17) . . . . ?
C9 C8 C13 C12 -0.57(16) . . . . ?
P1 C8 C13 C12 172.32(9) . . . . ?
C20 P1 C14 C15 141.04(9) . . . . ?
C8 P1 C14 C15 -107.49(10) . . . . ?
Fe1 P1 C14 C15 15.36(10) . . . . ?
C20 P1 C14 C19 -43.64(10) . . . . ?
C8 P1 C14 C19 67.83(10) . . . . ?
Fe1 P1 C14 C19 -169.32(7) . . . . ?
C19 C14 C15 C16 -0.98(17) . . . . ?
P1 C14 C15 C16 174.38(9) . . . . ?
C14 C15 C16 C17 -0.13(18) . . . . ?
C15 C16 C17 C18 0.95(18) . . . . ?
C16 C17 C18 C19 -0.64(18) . . . . ?
C17 C18 C19 C14 -0.49(17) . . . . ?
C15 C14 C19 C18 1.28(16) . . . . ?
P1 C14 C19 C18 -174.13(9) . . . . ?
C14 P1 C20 C21 134.05(9) . . . . ?
C8 P1 C20 C21 23.85(10) . . . . ?
Fe1 P1 C20 C21 -97.93(9) . . . . ?
C14 P1 C20 C25 -51.23(10) . . . . ?
C8 P1 C20 C25 -161.43(9) . . . . ?
Fe1 P1 C20 C25 76.79(9) . . . . ?
C25 C20 C21 C22 -1.41(16) . . . . ?
P1 C20 C21 C22 173.32(9) . . . . ?
C20 C21 C22 C23 -0.70(18) . . . . ?
C21 C22 C23 C24 2.02(18) . . . . ?
C22 C23 C24 C25 -1.21(18) . . . . ?
C23 C24 C25 C20 -0.91(18) . . . . ?
C21 C20 C25 C24 2.21(16) . . . . ?
P1 C20 C25 C24 -172.67(9) . . . . ?
C38 P2 C26 C27 -97.20(10) . . . . ?
C32 P2 C26 C27 13.57(10) . . . . ?
Fe2 P2 C26 C27 139.99(8) . . . . ?
C38 P2 C26 C31 82.39(10) . . . . ?
C32 P2 C26 C31 -166.84(9) . . . . ?
Fe2 P2 C26 C31 -40.42(10) . . . . ?
C31 C26 C27 C28 1.17(17) . . . . ?
P2 C26 C27 C28 -179.24(9) . . . . ?
C26 C27 C28 C29 -0.34(18) . . . . ?
C27 C28 C29 C30 -0.75(19) . . . . ?
C28 C29 C30 C31 1.00(19) . . . . ?
C29 C30 C31 C26 -0.16(19) . . . . ?
C27 C26 C31 C30 -0.92(18) . . . . ?
P2 C26 C31 C30 179.48(10) . . . . ?
C38 P2 C32 C33 8.78(11) . . . . ?
C26 P2 C32 C33 -100.93(10) . . . . ?
Fe2 P2 C32 C33 133.77(9) . . . . ?
C38 P2 C32 C37 -177.33(9) . . . . ?
C26 P2 C32 C37 72.96(10) . . . . ?
Fe2 P2 C32 C37 -52.35(10) . . . . ?
C37 C32 C33 C34 -0.30(18) . . . . ?
P2 C32 C33 C34 173.54(10) . . . . ?
C32 C33 C34 C35 -0.61(19) . . . . ?
C33 C34 C35 C36 0.9(2) . . . . ?
C34 C35 C36 C37 -0.4(2) . . . . ?
C35 C36 C37 C32 -0.54(19) . . . . ?
C33 C32 C37 C36 0.88(18) . . . . ?
P2 C32 C37 C36 -173.21(10) . . . . ?
C32 P2 C38 C39 -125.58(9) . . . . ?
C26 P2 C38 C39 -17.39(10) . . . . ?
Fe2 P2 C38 C39 106.95(9) . . . . ?
C32 P2 C38 C43 60.80(10) . . . . ?
C26 P2 C38 C43 169.00(9) . . . . ?
Fe2 P2 C38 C43 -66.66(9) . . . . ?
C43 C38 C39 C40 1.84(17) . . . . ?
P2 C38 C39 C40 -171.75(9) . . . . ?
C38 C39 C40 C41 0.38(18) . . . . ?
C39 C40 C41 C42 -2.11(19) . . . . ?
C40 C41 C42 C43 1.59(18) . . . . ?
C41 C42 C43 C38 0.66(17) . . . . ?
C39 C38 C43 C42 -2.36(16) . . . . ?
P2 C38 C43 C42 171.36(9) . . . . ?
O7 S2 C44 F1 62.20(11) . . . . ?
O8 S2 C44 F1 -58.16(11) . . . . ?
O9 S2 C44 F1 -177.81(10) . . . . ?
O7 S2 C44 F3 -177.07(10) . . . . ?
O8 S2 C44 F3 62.57(11) . . . . ?
O9 S2 C44 F3 -57.07(11) . . . . ?
O7 S2 C44 F2 -57.58(11) . . . . ?
O8 S2 C44 F2 -177.94(9) . . . . ?
O9 S2 C44 F2 62.42(11) . . . . ?

_refine_diff_density_max         0.429
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.051



loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 0.00 -1.00 0.0420
0.00 0.00 1.00 0.0450
1.00 -3.00 -3.00 0.0950
-1.00 2.00 2.00 0.1120
1.00 0.00 -1.00 0.1000
-1.00 0.00 1.00 0.0890
3.00 2.00 2.00 0.0840
-1.00 -1.00 2.00 0.1090
2.00 3.00 0.00 0.1150
-1.00 -3.00 -3.00 0.1050
0.00 2.00 1.00 0.1270
-2.00 2.00 3.00 0.0980
-3.00 2.00 3.00 0.0960
-3.00 3.00 -2.00 0.1130

# start Validation Reply Form
_vrf_PLAT430_ed82gs              
;
PROBLEM: Short Inter D...A Contact  O4       ..O4       .       2.70 Ang.  
RESPONSE: This is an intermolecular carbonyl-carbonyl contact which is a result
of the most efficient way to pack the molecules in the unit cell. Such close
contacts between carbonyl ligands is not uncommon.
;
# end Validation Reply Form
