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

data_waf00a
_database_code_depnum_ccdc_archive 'CCDC 1975799'
loop_
_audit_author_name
_audit_author_address
'Yuqiao Zhou'
;College of Chemistry, Sichuan University
China
;
_audit_update_record             
;
2020-01-18 deposited with the CCDC.	2020-02-10 downloaded from the CCDC.
;

# start Validation Reply Form 
_vrf_PLAT420_waf00a              
; 
PROBLEM: D-H Without Acceptor       O3       --H3OA     .     Please Check 
RESPONSE: The crystal used for data collection diffracted very poorly. Attempts 
 to disordered or partial-occupied trifluoromethanesulfonate and 
 tetrahydrofuran solvent molecules within the asymmetric unit were not 
 satisfactory. As a result, the SQUEEZE procedure as implemented in PLATON was 
 used to handle the residual electron density. Consequently, the hydrogen atoms 
 on hydroxyl groups attached to the Iron atom were placed in idealized positions. 
;
# end Validation Reply Form 

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C59 H92 Fe N4 O6, 2(C F3 O3 S)'
_chemical_formula_sum            'C61 H92 F6 Fe N4 O12 S2'
_chemical_formula_weight         1307.35

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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      tetragonal
_space_group_IT_number           94
_space_group_name_H-M_alt        'P 42 21 2'
_space_group_name_Hall           'P 4n 2n'

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

_cell_length_a                   28.876(2)
_cell_length_b                   28.876(2)
_cell_length_c                   11.5084(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9596.0(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    192(2)
_cell_measurement_reflns_used    9912
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      25.30

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.905
_exptl_crystal_F_000             2776
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.193
_exptl_crystal_size_mid          0.176
_exptl_crystal_size_min          0.136
_exptl_absorpt_coefficient_mu    0.254
_shelx_estimated_absorpt_T_min   0.953
_shelx_estimated_absorpt_T_max   0.966
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.8337
_exptl_absorpt_correction_T_max  0.9598
_exptl_absorpt_process_details   'SADABS (version 2016/2)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      192(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Photon II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            248512
_diffrn_reflns_av_unetI/netI     0.1228
_diffrn_reflns_av_R_equivalents  0.1570
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.371
_diffrn_reflns_theta_max         25.343
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8775
_reflns_number_gt                5081
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.780
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    1.000

_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. 
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (version 2014/5)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
'Refined as a 2-component inversion twin.,Twin,SQUEEZE'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1336P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.12(5)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         8775
_refine_ls_number_parameters     386
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.1214
_refine_ls_R_factor_gt           0.0860
_refine_ls_wR_factor_ref         0.2327
_refine_ls_wR_factor_gt          0.2178
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Fe Fe 0.28364(5) 0.71636(5) 0.500000 0.0579(5) Uani 1 2 d S T P . .
N1 N 0.2325(2) 0.7803(2) 0.3418(5) 0.0470(16) Uani 1 1 d . . . . .
N2 N 0.18027(19) 0.6720(2) 0.2724(5) 0.0424(15) Uani 1 1 d . . . . .
H2 H 0.163982 0.684873 0.216432 0.051 Uiso 1 1 calc R U . . .
O1 O 0.27278(19) 0.77160(17) 0.4061(4) 0.0514(15) Uani 1 1 d . . . . .
O2 O 0.24090(18) 0.68008(17) 0.3913(4) 0.0502(13) Uani 1 1 d . . . . .
O3 O 0.3403(2) 0.7027(3) 0.4085(6) 0.096(2) Uani 1 1 d . . . . .
H3OA H 0.373112 0.718742 0.410660 0.144 Uiso 1 1 d R U . . .
H3OB H 0.346127 0.677349 0.344315 0.144 Uiso 1 1 d R U . . .
C1 C 0.2154(3) 0.6956(2) 0.3112(5) 0.0412(18) Uani 1 1 d . . . . .
C2 C 0.2244(3) 0.7423(2) 0.2570(5) 0.0407(18) Uani 1 1 d . . . . .
H2A H 0.196619 0.750718 0.209581 0.049 Uiso 1 1 calc R U . . .
C3 C 0.2670(3) 0.7399(3) 0.1733(6) 0.068(3) Uani 1 1 d . . . . .
H3C H 0.294763 0.730907 0.218551 0.081 Uiso 1 1 calc R U . . .
H3D H 0.261441 0.715496 0.114543 0.081 Uiso 1 1 calc R U . . .
C4 C 0.2767(3) 0.7846(3) 0.1120(6) 0.061(2) Uani 1 1 d . . . . .
H4A H 0.251373 0.791527 0.056833 0.073 Uiso 1 1 calc R U . . .
H4B H 0.305938 0.781994 0.067427 0.073 Uiso 1 1 calc R U . . .
C5 C 0.2809(3) 0.8244(3) 0.2028(6) 0.052(2) Uani 1 1 d . . . . .
H5A H 0.309935 0.820514 0.247466 0.062 Uiso 1 1 calc R U . . .
H5B H 0.282495 0.854461 0.161660 0.062 Uiso 1 1 calc R U . . .
C6 C 0.2405(3) 0.8249(3) 0.2854(7) 0.063(2) Uani 1 1 d . . . . .
H6A H 0.246075 0.848643 0.345810 0.076 Uiso 1 1 calc R U . . .
H6B H 0.212250 0.833910 0.242180 0.076 Uiso 1 1 calc R U . . .
C7 C 0.1908(4) 0.7836(3) 0.4253(12) 0.125(5) Uani 1 1 d . . . . .
H7A H 0.162826 0.782096 0.375556 0.151 Uiso 1 1 calc R U . . .
H7B H 0.191098 0.754596 0.471158 0.151 Uiso 1 1 calc R U . . .
C8 C 0.1831(4) 0.8169(4) 0.500000 0.125(5) Uani 1 2 d S TU P . .
H8A H 0.185968 0.847843 0.463481 0.151 Uiso 0.5 1 calc R U P . .
H8B H 0.152156 0.814034 0.536516 0.151 Uiso 0.5 1 calc R U P . .
C11 C 0.1652(2) 0.6271(2) 0.3114(5) 0.0358(17) Uani 1 1 d . . . . .
C12 C 0.1878(3) 0.5879(2) 0.2831(5) 0.0376(17) Uani 1 1 d . . . . .
C13 C 0.1723(2) 0.5450(2) 0.3214(5) 0.0390(17) Uani 1 1 d . . . . .
H13 H 0.190795 0.518396 0.306961 0.047 Uiso 1 1 calc R U . . .
C14 C 0.1310(2) 0.5397(2) 0.3796(5) 0.0331(16) Uani 1 1 d . . . . .
C15 C 0.1080(2) 0.5816(2) 0.4088(5) 0.0329(16) Uani 1 1 d . . . . .
H15 H 0.079759 0.579463 0.450884 0.039 Uiso 1 1 calc R U . . .
C16 C 0.1235(2) 0.6244(2) 0.3809(6) 0.0375(17) Uani 1 1 d . . . . .
C17 C 0.0973(2) 0.6680(3) 0.4156(6) 0.0426(13) Uani 1 1 d . . . . .
H17 H 0.111666 0.695020 0.374914 0.051 Uiso 1 1 calc R U . . .
C18 C 0.0461(3) 0.6658(3) 0.3818(8) 0.063(2) Uani 1 1 d . . . . .
H18A H 0.041796 0.680087 0.305287 0.094 Uiso 1 1 calc R U . . .
H18B H 0.027595 0.682526 0.439562 0.094 Uiso 1 1 calc R U . . .
H18C H 0.036092 0.633399 0.378834 0.094 Uiso 1 1 calc R U . . .
C19 C 0.1028(4) 0.6750(4) 0.5463(9) 0.096(4) Uani 1 1 d . . . . .
H19A H 0.083266 0.700921 0.571532 0.144 Uiso 1 1 calc R U . . .
H19B H 0.135229 0.681875 0.564204 0.144 Uiso 1 1 calc R U . . .
H19C H 0.093324 0.646777 0.587138 0.144 Uiso 1 1 calc R U . . .
C20 C 0.2340(2) 0.5892(3) 0.2097(6) 0.0426(13) Uani 1 1 d . . . . .
H20 H 0.240251 0.621862 0.185820 0.051 Uiso 1 1 calc R U . . .
C21 C 0.2759(3) 0.5711(4) 0.2815(9) 0.084(3) Uani 1 1 d . . . . .
H21A H 0.276432 0.586623 0.357265 0.125 Uiso 1 1 calc R U . . .
H21B H 0.304654 0.577764 0.239671 0.125 Uiso 1 1 calc R U . . .
H21C H 0.272866 0.537627 0.292895 0.125 Uiso 1 1 calc R U . . .
C22 C 0.2294(3) 0.5586(4) 0.0979(8) 0.074(3) Uani 1 1 d . . . . .
H22A H 0.207174 0.572847 0.044506 0.111 Uiso 1 1 calc R U . . .
H22B H 0.218574 0.527594 0.119516 0.111 Uiso 1 1 calc R U . . .
H22C H 0.259670 0.556153 0.059769 0.111 Uiso 1 1 calc R U . . .
C31 C 0.1116(3) 0.4927(2) 0.4214(6) 0.0437(18) Uani 1 1 d . . . . .
C32 C 0.1442(3) 0.4538(3) 0.3938(8) 0.057(2) Uani 1 1 d . . . . .
H32A H 0.173622 0.458887 0.436015 0.069 Uiso 1 1 calc R U . . .
H32B H 0.151145 0.454340 0.309547 0.069 Uiso 1 1 calc R U . . .
C33 C 0.1249(3) 0.4056(3) 0.4262(8) 0.067(3) Uani 1 1 d . . . . .
H33 H 0.147668 0.380571 0.407786 0.081 Uiso 1 1 calc R U . . .
C34 C 0.0794(3) 0.3975(3) 0.3662(6) 0.053(2) Uani 1 1 d . . . . .
H34A H 0.066062 0.367776 0.392787 0.064 Uiso 1 1 calc R U . . .
H34B H 0.084466 0.395490 0.281317 0.064 Uiso 1 1 calc R U . . .
C35 C 0.0457(3) 0.4366(3) 0.3924(7) 0.049(2) Uani 1 1 d . . . . .
H35 H 0.015882 0.431247 0.350486 0.059 Uiso 1 1 calc R U . . .
C36 C 0.0369(3) 0.4385(3) 0.5261(5) 0.0427(18) Uani 1 1 d . . . . .
H36A H 0.015678 0.464395 0.544355 0.051 Uiso 1 1 calc R U . . .
H36B H 0.022173 0.409320 0.551927 0.051 Uiso 1 1 calc R U . . .
C37 C 0.0811(3) 0.4451(3) 0.5879(7) 0.055(2) Uani 1 1 d . . . . .
H37 H 0.075030 0.445080 0.673431 0.066 Uiso 1 1 calc R U . . .
C38 C 0.1028(4) 0.4926(3) 0.5530(7) 0.065(3) Uani 1 1 d . . . . .
H38A H 0.081489 0.518058 0.573878 0.077 Uiso 1 1 calc R U . . .
H38B H 0.132344 0.497281 0.595159 0.077 Uiso 1 1 calc R U . . .
C39 C 0.1159(3) 0.4091(4) 0.5614(8) 0.080(3) Uani 1 1 d . . . . .
H39A H 0.104863 0.378859 0.590743 0.096 Uiso 1 1 calc R U . . .
H39B H 0.145235 0.416663 0.601582 0.096 Uiso 1 1 calc R U . . .
C40 C 0.0656(2) 0.4837(2) 0.3589(6) 0.0350(16) Uani 1 1 d . . . . .
H40A H 0.043215 0.508300 0.379450 0.042 Uiso 1 1 calc R U . . .
H40B H 0.070625 0.484753 0.273804 0.042 Uiso 1 1 calc R U . . .
S1O S 0.10106(11) 0.76686(13) 0.1433(3) 0.1064(12) Uani 1 1 d . . . . .
O1O O 0.0591(4) 0.7538(5) 0.1981(11) 0.198(6) Uani 1 1 d . . . . .
O2O O 0.1308(3) 0.7272(2) 0.1032(7) 0.107(2) Uani 1 1 d . . . . .
O3O O 0.1310(4) 0.8079(6) 0.2077(11) 0.207(7) Uani 1 1 d . . . . .
C1O C 0.0869(5) 0.7970(5) 0.0099(15) 0.156(7) Uani 1 1 d D U . . .
F1O F 0.0595(4) 0.8356(4) 0.0338(10) 0.207(5) Uani 1 1 d D . . . .
F2O F 0.0636(4) 0.7658(3) -0.0527(8) 0.160(4) Uani 1 1 d D . . . .
F3O F 0.1237(4) 0.8083(3) -0.0435(6) 0.149(4) Uani 1 1 d 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
Fe O1 1.952(5) 8_666 ?
Fe O1 1.952(5) . ?
Fe O3 1.984(6) 8_666 ?
Fe O3 1.984(7) . ?
Fe O2 2.046(5) 8_666 ?
Fe O2 2.046(5) . ?
N1 O1 1.403(8) . ?
N1 C6 1.459(10) . ?
N1 C2 1.487(9) . ?
N1 C7 1.543(11) . ?
N2 C1 1.302(8) . ?
N2 C11 1.439(9) . ?
O2 C1 1.262(8) . ?
C1 C2 1.508(9) . ?
C2 C3 1.566(10) . ?
C3 C4 1.496(12) . ?
C4 C5 1.558(10) . ?
C5 C6 1.505(11) . ?
C7 C8 1.310(13) . ?
C7 C7 2.01(3) 8_666 ?
C11 C12 1.347(10) . ?
C11 C16 1.449(10) . ?
C12 C13 1.390(9) . ?
C12 C20 1.578(9) . ?
C13 C14 1.374(9) . ?
C14 C15 1.423(10) . ?
C14 C31 1.545(10) . ?
C15 C16 1.353(9) . ?
C16 C17 1.522(10) . ?
C17 C19 1.526(12) . ?
C17 C18 1.530(11) . ?
C20 C21 1.554(12) . ?
C20 C22 1.566(12) . ?
C31 C32 1.498(10) . ?
C31 C40 1.533(10) . ?
C31 C38 1.536(10) . ?
C32 C33 1.544(11) . ?
C33 C34 1.503(12) . ?
C33 C39 1.581(13) . ?
C34 C35 1.520(11) . ?
C35 C40 1.525(10) . ?
C35 C36 1.560(10) . ?
C36 C37 1.473(10) . ?
C37 C39 1.475(13) . ?
C37 C38 1.561(11) . ?
S1O O1O 1.416(9) . ?
S1O O2O 1.503(9) . ?
S1O O3O 1.644(12) . ?
S1O C1O 1.811(18) . ?
C1O F3O 1.270(14) . ?
C1O F2O 1.335(12) . ?
C1O F1O 1.397(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Fe O1 92.5(3) 8_666 . ?
O1 Fe O3 90.0(3) 8_666 8_666 ?
O1 Fe O3 177.4(3) . 8_666 ?
O1 Fe O3 177.4(3) 8_666 . ?
O1 Fe O3 90.0(3) . . ?
O3 Fe O3 87.4(5) 8_666 . ?
O1 Fe O2 89.0(2) 8_666 8_666 ?
O1 Fe O2 85.9(2) . 8_666 ?
O3 Fe O2 94.1(2) 8_666 8_666 ?
O3 Fe O2 91.3(2) . 8_666 ?
O1 Fe O2 85.9(2) 8_666 . ?
O1 Fe O2 89.0(2) . . ?
O3 Fe O2 91.3(2) 8_666 . ?
O3 Fe O2 94.1(2) . . ?
O2 Fe O2 172.6(3) 8_666 . ?
O1 N1 C6 105.1(6) . . ?
O1 N1 C2 110.1(6) . . ?
C6 N1 C2 112.6(5) . . ?
O1 N1 C7 109.3(7) . . ?
C6 N1 C7 110.3(7) . . ?
C2 N1 C7 109.3(6) . . ?
C1 N2 C11 126.9(6) . . ?
N1 O1 Fe 124.9(4) . . ?
C1 O2 Fe 128.0(4) . . ?
O2 C1 N2 121.2(6) . . ?
O2 C1 C2 121.4(6) . . ?
N2 C1 C2 117.4(6) . . ?
N1 C2 C1 114.6(5) . . ?
N1 C2 C3 108.3(6) . . ?
C1 C2 C3 110.5(6) . . ?
C4 C3 C2 113.5(7) . . ?
C3 C4 C5 109.6(5) . . ?
C6 C5 C4 111.8(6) . . ?
N1 C6 C5 113.3(7) . . ?
C8 C7 N1 125.9(8) . . ?
C8 C7 C7 39.8(9) . 8_666 ?
N1 C7 C7 105.5(7) . 8_666 ?
C7 C8 C7 100.5(18) 8_666 . ?
C12 C11 N2 122.4(6) . . ?
C12 C11 C16 119.5(6) . . ?
N2 C11 C16 118.1(6) . . ?
C11 C12 C13 121.1(6) . . ?
C11 C12 C20 121.3(6) . . ?
C13 C12 C20 117.6(6) . . ?
C14 C13 C12 122.3(7) . . ?
C13 C14 C15 115.2(6) . . ?
C13 C14 C31 124.3(6) . . ?
C15 C14 C31 120.3(6) . . ?
C16 C15 C14 124.5(6) . . ?
C15 C16 C11 117.1(6) . . ?
C15 C16 C17 121.9(7) . . ?
C11 C16 C17 121.0(6) . . ?
C16 C17 C19 108.5(7) . . ?
C16 C17 C18 112.3(6) . . ?
C19 C17 C18 110.9(8) . . ?
C21 C20 C22 108.3(7) . . ?
C21 C20 C12 111.4(6) . . ?
C22 C20 C12 110.8(6) . . ?
C32 C31 C40 108.5(6) . . ?
C32 C31 C38 108.1(7) . . ?
C40 C31 C38 108.6(6) . . ?
C32 C31 C14 111.4(6) . . ?
C40 C31 C14 108.5(6) . . ?
C38 C31 C14 111.7(6) . . ?
C31 C32 C33 113.4(6) . . ?
C34 C33 C32 110.1(7) . . ?
C34 C33 C39 108.5(7) . . ?
C32 C33 C39 103.9(8) . . ?
C33 C34 C35 110.7(6) . . ?
C34 C35 C40 111.7(6) . . ?
C34 C35 C36 109.0(6) . . ?
C40 C35 C36 106.3(6) . . ?
C37 C36 C35 109.9(6) . . ?
C36 C37 C39 113.5(7) . . ?
C36 C37 C38 109.7(7) . . ?
C39 C37 C38 106.9(8) . . ?
C31 C38 C37 108.8(7) . . ?
C37 C39 C33 111.2(7) . . ?
C35 C40 C31 111.0(6) . . ?
O1O S1O O2O 114.9(7) . . ?
O1O S1O O3O 116.3(8) . . ?
O2O S1O O3O 112.8(5) . . ?
O1O S1O C1O 108.2(7) . . ?
O2O S1O C1O 103.5(6) . . ?
O3O S1O C1O 98.9(7) . . ?
F3O C1O F2O 109.6(13) . . ?
F3O C1O F1O 111.3(13) . . ?
F2O C1O F1O 110.9(14) . . ?
F3O C1O S1O 110.3(11) . . ?
F2O C1O S1O 104.4(10) . . ?
F1O C1O S1O 110.2(11) . . ?

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
C6 N1 O1 Fe -179.2(4) . . . . ?
C2 N1 O1 Fe -57.7(6) . . . . ?
C7 N1 O1 Fe 62.4(6) . . . . ?
Fe O2 C1 N2 -159.0(5) . . . . ?
Fe O2 C1 C2 20.7(9) . . . . ?
C11 N2 C1 O2 0.1(11) . . . . ?
C11 N2 C1 C2 -179.7(6) . . . . ?
O1 N1 C2 C1 63.6(7) . . . . ?
C6 N1 C2 C1 -179.4(7) . . . . ?
C7 N1 C2 C1 -56.4(10) . . . . ?
O1 N1 C2 C3 -60.2(7) . . . . ?
C6 N1 C2 C3 56.8(9) . . . . ?
C7 N1 C2 C3 179.8(8) . . . . ?
O2 C1 C2 N1 -47.5(10) . . . . ?
N2 C1 C2 N1 132.2(7) . . . . ?
O2 C1 C2 C3 75.0(8) . . . . ?
N2 C1 C2 C3 -105.2(8) . . . . ?
N1 C2 C3 C4 -56.4(8) . . . . ?
C1 C2 C3 C4 177.4(6) . . . . ?
C2 C3 C4 C5 53.1(10) . . . . ?
C3 C4 C5 C6 -50.4(10) . . . . ?
O1 N1 C6 C5 62.1(8) . . . . ?
C2 N1 C6 C5 -57.8(9) . . . . ?
C7 N1 C6 C5 179.7(8) . . . . ?
C4 C5 C6 N1 53.2(10) . . . . ?
O1 N1 C7 C8 69.6(16) . . . . ?
C6 N1 C7 C8 -45.5(18) . . . . ?
C2 N1 C7 C8 -169.9(13) . . . . ?
O1 N1 C7 C7 31.2(7) . . . 8_666 ?
C6 N1 C7 C7 -83.9(8) . . . 8_666 ?
C2 N1 C7 C7 151.7(6) . . . 8_666 ?
N1 C7 C8 C7 -69.3(13) . . . 8_666 ?
C1 N2 C11 C12 -74.9(9) . . . . ?
C1 N2 C11 C16 106.9(8) . . . . ?
N2 C11 C12 C13 -179.6(6) . . . . ?
C16 C11 C12 C13 -1.4(9) . . . . ?
N2 C11 C12 C20 3.0(9) . . . . ?
C16 C11 C12 C20 -178.7(5) . . . . ?
C11 C12 C13 C14 6.7(10) . . . . ?
C20 C12 C13 C14 -175.8(6) . . . . ?
C12 C13 C14 C15 -6.6(9) . . . . ?
C12 C13 C14 C31 178.5(6) . . . . ?
C13 C14 C15 C16 1.6(9) . . . . ?
C31 C14 C15 C16 176.8(6) . . . . ?
C14 C15 C16 C11 3.2(9) . . . . ?
C14 C15 C16 C17 -179.6(6) . . . . ?
C12 C11 C16 C15 -3.4(9) . . . . ?
N2 C11 C16 C15 174.9(5) . . . . ?
C12 C11 C16 C17 179.4(6) . . . . ?
N2 C11 C16 C17 -2.3(8) . . . . ?
C15 C16 C17 C19 72.2(9) . . . . ?
C11 C16 C17 C19 -110.7(8) . . . . ?
C15 C16 C17 C18 -50.7(9) . . . . ?
C11 C16 C17 C18 126.4(7) . . . . ?
C11 C12 C20 C21 115.3(8) . . . . ?
C13 C12 C20 C21 -62.1(8) . . . . ?
C11 C12 C20 C22 -124.1(7) . . . . ?
C13 C12 C20 C22 58.4(8) . . . . ?
C13 C14 C31 C32 1.8(9) . . . . ?
C15 C14 C31 C32 -172.9(6) . . . . ?
C13 C14 C31 C40 -117.6(7) . . . . ?
C15 C14 C31 C40 67.8(7) . . . . ?
C13 C14 C31 C38 122.8(8) . . . . ?
C15 C14 C31 C38 -51.9(9) . . . . ?
C40 C31 C32 C33 -56.7(9) . . . . ?
C38 C31 C32 C33 60.9(10) . . . . ?
C14 C31 C32 C33 -176.0(7) . . . . ?
C31 C32 C33 C34 56.8(10) . . . . ?
C31 C32 C33 C39 -59.2(10) . . . . ?
C32 C33 C34 C35 -54.3(9) . . . . ?
C39 C33 C34 C35 58.7(8) . . . . ?
C33 C34 C35 C40 56.3(8) . . . . ?
C33 C34 C35 C36 -60.9(8) . . . . ?
C34 C35 C36 C37 57.8(8) . . . . ?
C40 C35 C36 C37 -62.7(8) . . . . ?
C35 C36 C37 C39 -56.6(8) . . . . ?
C35 C36 C37 C38 62.9(9) . . . . ?
C32 C31 C38 C37 -59.8(9) . . . . ?
C40 C31 C38 C37 57.7(9) . . . . ?
C14 C31 C38 C37 177.3(7) . . . . ?
C36 C37 C38 C31 -60.3(10) . . . . ?
C39 C37 C38 C31 63.2(9) . . . . ?
C36 C37 C39 C33 55.5(10) . . . . ?
C38 C37 C39 C33 -65.6(9) . . . . ?
C34 C33 C39 C37 -55.2(10) . . . . ?
C32 C33 C39 C37 62.0(10) . . . . ?
C34 C35 C40 C31 -57.3(8) . . . . ?
C36 C35 C40 C31 61.5(7) . . . . ?
C32 C31 C40 C35 56.3(8) . . . . ?
C38 C31 C40 C35 -61.0(8) . . . . ?
C14 C31 C40 C35 177.4(6) . . . . ?
O1O S1O C1O F3O -178.4(10) . . . . ?
O2O S1O C1O F3O -56.0(10) . . . . ?
O3O S1O C1O F3O 60.1(10) . . . . ?
O1O S1O C1O F2O -60.7(13) . . . . ?
O2O S1O C1O F2O 61.6(11) . . . . ?
O3O S1O C1O F2O 177.7(10) . . . . ?
O1O S1O C1O F1O 58.4(13) . . . . ?
O2O S1O C1O F1O -179.2(10) . . . . ?
O3O S1O C1O F1O -63.1(12) . . . . ?

_refine_diff_density_max         0.384
_refine_diff_density_min         -0.765
_refine_diff_density_rms         0.071



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF, Hexane'
