# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_[((cyclenCB-CH2py)FeIIOTf)OTf]
_database_code_depnum_ccdc_archive 'CCDC 2184867'
loop_
_audit_author_name
_audit_author_address
'Regis Guillot'
;ICMMO UMR CNRS Universite Paris Saclay FRANCE
France
;
_audit_update_record             
;
2022-07-08 deposited with the CCDC.	2023-05-26 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H29 F3 Fe N5 O3 S, C F3 O3 S'
_chemical_formula_sum            'C19 H29 F6 Fe N5 O6 S2'
_chemical_formula_weight         657.44

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0096 '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 0.0311 0.0189 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 '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                   9.6666(4)
_cell_length_b                   14.8989(6)
_cell_length_c                   18.1683(8)
_cell_angle_alpha                90
_cell_angle_beta                 99.9130(10)
_cell_angle_gamma                90
_cell_volume                     2577.56(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(1)
_cell_measurement_reflns_used    9853
_cell_measurement_theta_min      3.86
_cell_measurement_theta_max      66.64

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.694
_exptl_crystal_F_000             1352
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    7.037
_shelx_estimated_absorpt_T_min   0.288
_shelx_estimated_absorpt_T_max   0.644
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2598
_exptl_absorpt_correction_T_max  0.6294
_exptl_absorpt_process_details   'apex3 bruker'
_diffrn_ambient_temperature      100(1)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker VENTURE PHOTON100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36732
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.860
_diffrn_reflns_theta_max         66.663
_diffrn_reflns_theta_full        66.663
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4561
_reflns_number_gt                4421
_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0216P)²+2.9748P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00098(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4561
_refine_ls_number_parameters     354
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0283
_refine_ls_wR_factor_ref         0.0665
_refine_ls_wR_factor_gt          0.0653
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.002
_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
C1 C 0.0090(2) 0.59257(13) 0.11944(10) 0.0184(4) Uani 1 1 d . . . . .
H1A H -0.037336 0.546195 0.084664 0.022 Uiso 1 1 calc R U . . .
H1B H 0.023824 0.646311 0.089698 0.022 Uiso 1 1 calc R U . . .
C2 C -0.0871(2) 0.61711(13) 0.17557(11) 0.0177(4) Uani 1 1 d . . . . .
H2A H -0.153681 0.664316 0.153564 0.021 Uiso 1 1 calc R U . . .
H2B H -0.142600 0.563646 0.184671 0.021 Uiso 1 1 calc R U . . .
C3 C -0.0075(2) 0.58250(13) 0.31060(10) 0.0183(4) Uani 1 1 d . . . . .
H3A H -0.038536 0.523629 0.288401 0.022 Uiso 1 1 calc R U . . .
H3B H -0.075865 0.601664 0.342290 0.022 Uiso 1 1 calc R U . . .
C4 C 0.1368(2) 0.57214(13) 0.35912(10) 0.0185(4) Uani 1 1 d . . . . .
H4A H 0.161455 0.627813 0.388166 0.022 Uiso 1 1 calc R U . . .
H4B H 0.134778 0.522133 0.394813 0.022 Uiso 1 1 calc R U . . .
C5 C 0.3899(2) 0.56731(14) 0.35015(11) 0.0213(4) Uani 1 1 d . . . . .
H5A H 0.417953 0.516849 0.384972 0.026 Uiso 1 1 calc R U . . .
H5B H 0.395775 0.623384 0.379762 0.026 Uiso 1 1 calc R U . . .
C6 C 0.4911(2) 0.57300(15) 0.29355(12) 0.0234(5) Uani 1 1 d . . . . .
H6A H 0.575703 0.607246 0.315902 0.028 Uiso 1 1 calc R U . . .
H6B H 0.521233 0.511715 0.282380 0.028 Uiso 1 1 calc R U . . .
C7 C 0.4017(2) 0.55490(14) 0.15657(11) 0.0216(4) Uani 1 1 d . . . . .
H7A H 0.418961 0.492715 0.175088 0.026 Uiso 1 1 calc R U . . .
H7B H 0.471619 0.568679 0.124238 0.026 Uiso 1 1 calc R U . . .
C8 C 0.2547(2) 0.56004(13) 0.10962(11) 0.0190(4) Uani 1 1 d . . . . .
H8A H 0.245841 0.615960 0.079751 0.023 Uiso 1 1 calc R U . . .
H8B H 0.240517 0.508624 0.074616 0.023 Uiso 1 1 calc R U . . .
C9 C 0.1348(2) 0.47079(13) 0.19445(10) 0.0198(4) Uani 1 1 d . . . . .
H9A H 0.164471 0.422598 0.163038 0.024 Uiso 1 1 calc R U . . .
H9B H 0.035199 0.460020 0.198303 0.024 Uiso 1 1 calc R U . . .
C10 C 0.2249(2) 0.46555(13) 0.27347(11) 0.0212(4) Uani 1 1 d . . . . .
H10A H 0.179723 0.423621 0.304346 0.025 Uiso 1 1 calc R U . . .
H10B H 0.318347 0.440818 0.269385 0.025 Uiso 1 1 calc R U . . .
C11 C -0.0675(2) 0.73589(14) 0.26975(12) 0.0197(4) Uani 1 1 d . . . . .
H11A H -0.018367 0.755016 0.318981 0.030 Uiso 1 1 calc R U . . .
H11B H -0.167423 0.727544 0.271444 0.030 Uiso 1 1 calc R U . . .
H11C H -0.056627 0.781867 0.232581 0.030 Uiso 1 1 calc R U . . .
C12 C 0.4998(2) 0.69974(14) 0.20578(11) 0.0193(4) Uani 1 1 d . . . . .
H12A H 0.581606 0.682446 0.182756 0.023 Uiso 1 1 calc R U . . .
H12B H 0.535548 0.731228 0.253235 0.023 Uiso 1 1 calc R U . . .
C13 C 0.40726(19) 0.76284(13) 0.15391(10) 0.0141(4) Uani 1 1 d . . . . .
C14 C 0.4613(2) 0.82106(14) 0.10675(11) 0.0180(4) Uani 1 1 d . . . . .
H14 H 0.558131 0.819147 0.103082 0.022 Uiso 1 1 calc R U . . .
C15 C 0.3726(2) 0.88211(14) 0.06499(11) 0.0201(4) Uani 1 1 d . . . . .
H15 H 0.408157 0.922930 0.032661 0.024 Uiso 1 1 calc R U . . .
C16 C 0.2315(2) 0.88326(13) 0.07069(10) 0.0182(4) Uani 1 1 d . . . . .
H16 H 0.168995 0.925042 0.042903 0.022 Uiso 1 1 calc R U . . .
C17 C 0.1840(2) 0.82206(13) 0.11781(10) 0.0145(4) Uani 1 1 d . . . . .
H17 H 0.087048 0.821951 0.121265 0.017 Uiso 1 1 calc R U . . .
C18 C 0.2939(2) 0.88279(13) 0.42236(11) 0.0186(4) Uani 1 1 d . . . . .
C19 C 0.7578(2) 0.75807(15) 0.46131(11) 0.0240(5) Uani 1 1 d . . . . .
N1 N 0.14636(17) 0.55852(10) 0.15739(8) 0.0151(3) Uani 1 1 d . . . . .
N2 N -0.00690(17) 0.65005(10) 0.24892(9) 0.0142(3) Uani 1 1 d . . . . .
N3 N 0.24381(18) 0.55378(11) 0.31171(9) 0.0163(3) Uani 1 1 d . . . . .
N4 N 0.42382(17) 0.61772(11) 0.22197(9) 0.0167(3) Uani 1 1 d . . . . .
N5 N 0.26931(16) 0.76258(10) 0.15905(8) 0.0120(3) Uani 1 1 d . . . . .
O1 O 0.25539(15) 0.76230(9) 0.32280(7) 0.0196(3) Uani 1 1 d . . . . .
O2 O 0.2133(2) 0.91602(11) 0.28263(8) 0.0409(5) Uani 1 1 d . . . . .
O3 O 0.45199(17) 0.86146(11) 0.32149(9) 0.0302(4) Uani 1 1 d . . . . .
O4 O 0.66009(16) 0.60492(10) 0.49284(9) 0.0284(4) Uani 1 1 d . . . . .
O5 O 0.90464(16) 0.61332(11) 0.47884(8) 0.0293(4) Uani 1 1 d . . . . .
O6 O 0.82879(15) 0.68009(9) 0.58751(7) 0.0201(3) Uani 1 1 d . . . . .
F1 F 0.16115(13) 0.87918(9) 0.43255(7) 0.0284(3) Uani 1 1 d . . . . .
F2 F 0.36787(15) 0.82780(10) 0.47044(7) 0.0358(3) Uani 1 1 d . . . . .
F3 F 0.33807(18) 0.96626(9) 0.43817(8) 0.0446(4) Uani 1 1 d . . . . .
F4 F 0.70637(15) 0.74603(10) 0.38877(7) 0.0367(3) Uani 1 1 d . . . . .
F5 F 0.87542(16) 0.80583(10) 0.46419(8) 0.0431(4) Uani 1 1 d . . . . .
F6 F 0.66757(17) 0.80828(10) 0.49019(8) 0.0457(4) Uani 1 1 d . . . . .
S1 S 0.30647(5) 0.85436(3) 0.32594(2) 0.01400(11) Uani 1 1 d . . . . .
S2 S 0.79184(5) 0.65142(3) 0.51030(2) 0.01524(11) Uani 1 1 d . . . . .
Fe1 Fe 0.21300(3) 0.66656(2) 0.23612(2) 0.00932(9) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.476(3) . ?
C1 C2 1.538(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 N2 1.504(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 N2 1.507(2) . ?
C3 C4 1.524(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 N3 1.482(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 N3 1.477(3) . ?
C5 C6 1.539(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 N4 1.506(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 N4 1.499(2) . ?
C7 C8 1.528(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 N1 1.471(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 N1 1.483(2) . ?
C9 C10 1.548(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 N3 1.483(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 N2 1.483(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 N4 1.481(3) . ?
C12 C13 1.511(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 N5 1.353(2) . ?
C13 C14 1.383(3) . ?
C14 C15 1.384(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.386(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.382(3) . ?
C16 H16 0.9500 . ?
C17 N5 1.347(2) . ?
C17 H17 0.9500 . ?
C18 F2 1.316(2) . ?
C18 F1 1.329(2) . ?
C18 F3 1.330(2) . ?
C18 S1 1.827(2) . ?
C19 F6 1.324(3) . ?
C19 F5 1.334(3) . ?
C19 F4 1.338(2) . ?
C19 S2 1.823(2) . ?
N1 Fe1 2.1759(16) . ?
N2 Fe1 2.1916(16) . ?
N3 Fe1 2.1581(16) . ?
N4 Fe1 2.2202(16) . ?
N5 Fe1 2.1368(15) . ?
O1 S1 1.4554(14) . ?
O1 Fe1 2.1121(13) . ?
O2 S1 1.4249(16) . ?
O3 S1 1.4267(16) . ?
O4 S2 1.4364(15) . ?
O5 S2 1.4326(15) . ?
O6 S2 1.4509(14) . ?

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
N1 C1 C2 111.69(15) . . ?
N1 C1 H1A 109.3 . . ?
C2 C1 H1A 109.3 . . ?
N1 C1 H1B 109.3 . . ?
C2 C1 H1B 109.3 . . ?
H1A C1 H1B 107.9 . . ?
N2 C2 C1 112.77(16) . . ?
N2 C2 H2A 109.0 . . ?
C1 C2 H2A 109.0 . . ?
N2 C2 H2B 109.0 . . ?
C1 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
N2 C3 C4 112.16(15) . . ?
N2 C3 H3A 109.2 . . ?
C4 C3 H3A 109.2 . . ?
N2 C3 H3B 109.2 . . ?
C4 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
N3 C4 C3 110.10(15) . . ?
N3 C4 H4A 109.6 . . ?
C3 C4 H4A 109.6 . . ?
N3 C4 H4B 109.6 . . ?
C3 C4 H4B 109.6 . . ?
H4A C4 H4B 108.2 . . ?
N3 C5 C6 110.94(16) . . ?
N3 C5 H5A 109.5 . . ?
C6 C5 H5A 109.5 . . ?
N3 C5 H5B 109.5 . . ?
C6 C5 H5B 109.5 . . ?
H5A C5 H5B 108.0 . . ?
N4 C6 C5 111.83(16) . . ?
N4 C6 H6A 109.2 . . ?
C5 C6 H6A 109.2 . . ?
N4 C6 H6B 109.2 . . ?
C5 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
N4 C7 C8 113.77(16) . . ?
N4 C7 H7A 108.8 . . ?
C8 C7 H7A 108.8 . . ?
N4 C7 H7B 108.8 . . ?
C8 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
N1 C8 C7 110.99(16) . . ?
N1 C8 H8A 109.4 . . ?
C7 C8 H8A 109.4 . . ?
N1 C8 H8B 109.4 . . ?
C7 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
N1 C9 C10 113.02(16) . . ?
N1 C9 H9A 109.0 . . ?
C10 C9 H9A 109.0 . . ?
N1 C9 H9B 109.0 . . ?
C10 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
N3 C10 C9 113.20(16) . . ?
N3 C10 H10A 108.9 . . ?
C9 C10 H10A 108.9 . . ?
N3 C10 H10B 108.9 . . ?
C9 C10 H10B 108.9 . . ?
H10A C10 H10B 107.8 . . ?
N2 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N4 C12 C13 112.11(16) . . ?
N4 C12 H12A 109.2 . . ?
C13 C12 H12A 109.2 . . ?
N4 C12 H12B 109.2 . . ?
C13 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
N5 C13 C14 121.77(18) . . ?
N5 C13 C12 116.12(16) . . ?
C14 C13 C12 122.02(17) . . ?
C13 C14 C15 119.16(18) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
C14 C15 C16 119.49(18) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
C17 C16 C15 118.32(18) . . ?
C17 C16 H16 120.8 . . ?
C15 C16 H16 120.8 . . ?
N5 C17 C16 122.80(18) . . ?
N5 C17 H17 118.6 . . ?
C16 C17 H17 118.6 . . ?
F2 C18 F1 108.04(16) . . ?
F2 C18 F3 108.75(18) . . ?
F1 C18 F3 106.83(17) . . ?
F2 C18 S1 111.97(14) . . ?
F1 C18 S1 110.46(13) . . ?
F3 C18 S1 110.61(14) . . ?
F6 C19 F5 107.34(19) . . ?
F6 C19 F4 107.90(17) . . ?
F5 C19 F4 106.25(17) . . ?
F6 C19 S2 111.99(15) . . ?
F5 C19 S2 111.39(15) . . ?
F4 C19 S2 111.67(15) . . ?
C8 N1 C1 113.18(15) . . ?
C8 N1 C9 113.48(16) . . ?
C1 N1 C9 112.50(16) . . ?
C8 N1 Fe1 102.48(11) . . ?
C1 N1 Fe1 101.15(11) . . ?
C9 N1 Fe1 112.98(11) . . ?
C11 N2 C2 109.98(15) . . ?
C11 N2 C3 109.51(15) . . ?
C2 N2 C3 111.93(14) . . ?
C11 N2 Fe1 111.29(11) . . ?
C2 N2 Fe1 107.70(11) . . ?
C3 N2 Fe1 106.39(12) . . ?
C5 N3 C4 113.97(15) . . ?
C5 N3 C10 111.90(16) . . ?
C4 N3 C10 113.20(16) . . ?
C5 N3 Fe1 102.15(12) . . ?
C4 N3 Fe1 101.11(11) . . ?
C10 N3 Fe1 113.55(11) . . ?
C12 N4 C7 111.45(15) . . ?
C12 N4 C6 112.42(16) . . ?
C7 N4 C6 112.95(15) . . ?
C12 N4 Fe1 104.43(11) . . ?
C7 N4 Fe1 106.75(12) . . ?
C6 N4 Fe1 108.27(12) . . ?
C17 N5 C13 118.44(16) . . ?
C17 N5 Fe1 127.18(12) . . ?
C13 N5 Fe1 114.36(12) . . ?
S1 O1 Fe1 133.37(8) . . ?
O2 S1 O3 117.16(11) . . ?
O2 S1 O1 114.08(11) . . ?
O3 S1 O1 113.50(9) . . ?
O2 S1 C18 103.88(9) . . ?
O3 S1 C18 105.44(9) . . ?
O1 S1 C18 100.26(8) . . ?
O5 S2 O4 115.31(10) . . ?
O5 S2 O6 115.14(9) . . ?
O4 S2 O6 114.64(9) . . ?
O5 S2 C19 103.66(10) . . ?
O4 S2 C19 103.53(10) . . ?
O6 S2 C19 102.07(9) . . ?
O1 Fe1 N5 89.87(6) . . ?
O1 Fe1 N3 93.64(6) . . ?
N5 Fe1 N3 156.27(6) . . ?
O1 Fe1 N1 170.85(6) . . ?
N5 Fe1 N1 98.31(6) . . ?
N3 Fe1 N1 80.51(6) . . ?
O1 Fe1 N2 93.66(6) . . ?
N5 Fe1 N2 120.38(6) . . ?
N3 Fe1 N2 82.83(6) . . ?
N1 Fe1 N2 78.70(6) . . ?
O1 Fe1 N4 104.10(6) . . ?
N5 Fe1 N4 78.53(6) . . ?
N3 Fe1 N4 77.86(6) . . ?
N1 Fe1 N4 81.67(6) . . ?
N2 Fe1 N4 154.41(6) . . ?

_refine_diff_density_max         0.467
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.057

####################################################################### 
# 
# 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_[((cyclenCB-CH2py)FeIII(OMe))OTf2]
_database_code_depnum_ccdc_archive 'CCDC 2184868'
loop_
_audit_author_name
_audit_author_address
'Regis Guillot'
;ICMMO UMR CNRS Universite Paris Saclay FRANCE
France
;
_audit_update_record             
;
2022-07-08 deposited with the CCDC.	2023-05-26 downloaded from the CCDC.
;




_audit_creation_method           SHELXL-2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C18 H32 Fe N5 O, 2(C F3 O3 S)'
_chemical_formula_sum            'C20 H32 F6 Fe N5 O7 S2'
_chemical_melting_point          ?


_exptl_crystal_description       plate
_exptl_crystal_colour            green

_diffrn_ambient_temperature      200(1)
_chemical_formula_weight         688.47

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

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'

_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.
;

_cell_length_a                   19.0222(9)
_cell_length_b                   12.1505(6)
_cell_length_c                   12.1044(5)
_cell_angle_alpha                90
_cell_angle_beta                 100.596(2)
_cell_angle_gamma                90
_cell_volume                     2750.0(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(1)
_cell_measurement_reflns_used    8407
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      25.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_F_000             1420
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.791
_shelx_estimated_absorpt_T_min   0.877
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8791
_exptl_absorpt_correction_T_max  0.9461
_exptl_absorpt_process_details   'Bruker APEX2'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            62137
_diffrn_reflns_av_unetI/netI     0.0823
_diffrn_reflns_av_R_equivalents  0.0815
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.999
_diffrn_reflns_theta_max         30.535
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8322
_reflns_number_gt                4707
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'

_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1161P)²+2.6530P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     difmap
_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         8322
_refine_ls_number_parameters     372
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1439
_refine_ls_R_factor_gt           0.0743
_refine_ls_wR_factor_ref         0.2354
_refine_ls_wR_factor_gt          0.2017
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.002

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1214(3) 0.4326(5) 0.5332(4) 0.0502(12) Uani 1 1 d . . . . .
H1 H 0.135732 0.482068 0.593894 0.060 Uiso 1 1 calc R U . . .
C2 C 0.0600(3) 0.3678(5) 0.5325(5) 0.0617(15) Uani 1 1 d . . . . .
H2 H 0.034722 0.371280 0.593164 0.074 Uiso 1 1 calc R U . . .
C3 C 0.0376(3) 0.3002(5) 0.4436(6) 0.0711(17) Uani 1 1 d . . . . .
H3 H -0.004752 0.258098 0.440567 0.085 Uiso 1 1 calc R U . . .
C4 C 0.0758(3) 0.2922(5) 0.3578(5) 0.0573(13) Uani 1 1 d . . . . .
H4 H 0.061106 0.243630 0.296430 0.069 Uiso 1 1 calc R U . . .
C5 C 0.1368(3) 0.3573(4) 0.3634(4) 0.0451(11) Uani 1 1 d . . . . .
C6 C 0.1806(3) 0.3567(4) 0.2697(4) 0.0506(12) Uani 1 1 d . . . . .
H6A H 0.180934 0.281586 0.238010 0.061 Uiso 1 1 calc R U . . .
H6B H 0.158385 0.406825 0.208667 0.061 Uiso 1 1 calc R U . . .
C7 C 0.2922(3) 0.4405(4) 0.2226(4) 0.0494(12) Uani 1 1 d . . . . .
H7A H 0.335454 0.396796 0.218008 0.059 Uiso 1 1 calc R U . . .
H7B H 0.259332 0.435227 0.149165 0.059 Uiso 1 1 calc R U . . .
C8 C 0.3130(2) 0.5598(4) 0.2463(3) 0.0361(9) Uani 1 1 d . . . . .
H8A H 0.357255 0.576377 0.217245 0.043 Uiso 1 1 calc R U . . .
H8B H 0.274583 0.608569 0.207499 0.043 Uiso 1 1 calc R U . . .
C9 C 0.3214(2) 0.6993(3) 0.3975(3) 0.0375(9) Uani 1 1 d . . . . .
H9A H 0.278939 0.733509 0.350613 0.045 Uiso 1 1 calc R U . . .
H9B H 0.364701 0.737962 0.383303 0.045 Uiso 1 1 calc R U . . .
C10 C 0.3165(3) 0.7068(4) 0.5204(4) 0.0435(11) Uani 1 1 d . . . . .
H10A H 0.304724 0.783238 0.538787 0.052 Uiso 1 1 calc R U . . .
H10B H 0.363198 0.687422 0.567115 0.052 Uiso 1 1 calc R U . . .
C11 C 0.2850(3) 0.5744(4) 0.6589(4) 0.0425(10) Uani 1 1 d . . . . .
H11A H 0.249117 0.584730 0.707823 0.051 Uiso 1 1 calc R U . . .
H11B H 0.329983 0.610126 0.695789 0.051 Uiso 1 1 calc R U . . .
C12 C 0.2980(2) 0.4524(4) 0.6457(3) 0.0366(9) Uani 1 1 d . . . . .
H12A H 0.338307 0.428288 0.704615 0.044 Uiso 1 1 calc R U . . .
H12B H 0.254935 0.410597 0.655476 0.044 Uiso 1 1 calc R U . . .
C13 C 0.3900(2) 0.4682(4) 0.5305(4) 0.0389(10) Uani 1 1 d . . . . .
H13A H 0.405994 0.517583 0.595303 0.047 Uiso 1 1 calc R U . . .
H13B H 0.422802 0.404171 0.538019 0.047 Uiso 1 1 calc R U . . .
C14 C 0.3942(2) 0.5283(4) 0.4238(4) 0.0378(9) Uani 1 1 d . . . . .
H14A H 0.409224 0.475986 0.369887 0.045 Uiso 1 1 calc R U . . .
H14B H 0.431487 0.585957 0.440158 0.045 Uiso 1 1 calc R U . . .
C15 C 0.3036(2) 0.3107(3) 0.5017(3) 0.0353(9) Uani 1 1 d . . . . .
H15A H 0.258969 0.283694 0.523452 0.042 Uiso 1 1 calc R U . . .
H15B H 0.343950 0.265879 0.541315 0.042 Uiso 1 1 calc R U . . .
C16 C 0.2986(2) 0.3004(4) 0.3765(3) 0.0371(9) Uani 1 1 d . . . . .
H16A H 0.275986 0.229239 0.351016 0.045 Uiso 1 1 calc R U . . .
H16B H 0.347388 0.300836 0.358811 0.045 Uiso 1 1 calc R U . . .
C17 C 0.1953(3) 0.6976(4) 0.5516(4) 0.0524(12) Uani 1 1 d . . . . .
H17A H 0.154447 0.650360 0.557734 0.079 Uiso 1 1 calc R U . . .
H17B H 0.184078 0.741898 0.482979 0.079 Uiso 1 1 calc R U . . .
H17C H 0.205397 0.746391 0.617104 0.079 Uiso 1 1 calc R U . . .
C18 C 0.1126(3) 0.6090(5) 0.2979(5) 0.0587(14) Uani 1 1 d . . . . .
H18A H 0.090914 0.540547 0.264963 0.088 Uiso 1 1 calc R U . . .
H18B H 0.098883 0.669828 0.245199 0.088 Uiso 1 1 calc R U . . .
H18C H 0.095717 0.624191 0.368208 0.088 Uiso 1 1 calc R U . . .
N1 N 0.15989(19) 0.4275(3) 0.4531(3) 0.0373(8) Uani 1 1 d . . . . .
N2 N 0.25572(19) 0.3928(3) 0.3139(3) 0.0338(8) Uani 1 1 d . . . . .
N3 N 0.32514(17) 0.5810(3) 0.3699(3) 0.0287(7) Uani 1 1 d . . . . .
N4 N 0.25870(18) 0.6285(3) 0.5472(3) 0.0342(8) Uani 1 1 d . . . . .
N5 N 0.31497(17) 0.4286(3) 0.5330(3) 0.0292(7) Uani 1 1 d . . . . .
O1 O 0.18517(15) 0.5985(2) 0.3194(2) 0.0369(7) Uani 1 1 d . . . . .
O5 O 0.8327(3) -0.0790(4) 0.7007(4) 0.0923(16) Uani 1 1 d . . . . .
S2 S 0.82811(8) -0.01834(13) 0.60247(12) 0.0596(4) Uani 1 1 d . . . . .
Fe1 Fe 0.24402(3) 0.51259(4) 0.42228(4) 0.02578(17) Uani 1 1 d . . . . .
C19 C 0.4923(3) 0.3803(4) 0.8784(4) 0.0482(12) Uani 1 1 d . . . . .
C20 C 0.9115(4) 0.0344(8) 0.5985(11) 0.121(4) Uani 1 1 d . . . . .
O2 O 0.42526(18) 0.2615(3) 0.7190(3) 0.0529(9) Uani 1 1 d . . . . .
O3 O 0.49533(18) 0.1705(3) 0.8786(3) 0.0479(8) Uani 1 1 d . . . . .
O4 O 0.5551(2) 0.2671(3) 0.7480(3) 0.0618(10) Uani 1 1 d . . . . .
O6 O 0.7783(3) 0.0611(5) 0.5746(7) 0.133(3) Uani 1 1 d . . . . .
O7 O 0.8283(4) -0.0996(6) 0.5111(4) 0.139(3) Uani 1 1 d . . . . .
F1 F 0.55135(19) 0.3881(3) 0.9561(3) 0.0760(10) Uani 1 1 d . . . . .
F2 F 0.4897(2) 0.4691(3) 0.8160(4) 0.0917(13) Uani 1 1 d . . . . .
F3 F 0.4361(2) 0.3834(3) 0.9287(3) 0.0866(12) Uani 1 1 d . . . . .
F4 F 0.9157(3) 0.1014(5) 0.5151(8) 0.181(4) Uani 1 1 d . . . . .
F5 F 0.9230(6) 0.1130(7) 0.6861(11) 0.291(7) Uani 1 1 d . . . . .
F6 F 0.9651(2) -0.0236(5) 0.6313(7) 0.157(3) Uani 1 1 d . . . . .
S1 S 0.49250(6) 0.25572(9) 0.79631(8) 0.0336(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.319(6) . ?
C1 C2 1.406(7) . ?
C2 C3 1.359(9) . ?
C3 C4 1.375(8) . ?
C4 C5 1.395(7) . ?
C5 N1 1.388(6) . ?
C5 C6 1.527(7) . ?
C6 N2 1.497(6) . ?
C7 C8 1.517(7) . ?
C7 N2 1.523(6) . ?
C8 N3 1.494(5) . ?
C9 N3 1.480(5) . ?
C9 C10 1.511(6) . ?
C10 N4 1.533(6) . ?
C11 N4 1.504(5) . ?
C11 C12 1.516(7) . ?
C12 N5 1.486(5) . ?
C13 C14 1.499(6) . ?
C13 N5 1.512(5) . ?
C14 N3 1.499(5) . ?
C15 N5 1.489(5) . ?
C15 C16 1.505(6) . ?
C16 N2 1.507(5) . ?
C17 N4 1.479(6) . ?
C18 O1 1.363(6) . ?
N1 Fe1 1.997(3) . ?
N2 Fe1 1.999(3) . ?
N3 Fe1 1.958(3) . ?
N4 Fe1 2.047(3) . ?
N5 Fe1 1.998(3) . ?
O1 Fe1 1.838(3) . ?
O5 S2 1.388(4) . ?
S2 O6 1.351(5) . ?
S2 O7 1.483(6) . ?
S2 C20 1.719(8) . ?
C19 F2 1.312(6) . ?
C19 F3 1.326(6) . ?
C19 F1 1.329(6) . ?
C19 S1 1.812(5) . ?
C20 F6 1.243(8) . ?
C20 F4 1.311(10) . ?
C20 F5 1.414(15) . ?
O2 S1 1.441(3) . ?
O3 S1 1.431(3) . ?
O4 S1 1.426(3) . ?

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
N1 C1 C2 122.8(5) . . ?
C3 C2 C1 118.8(6) . . ?
C2 C3 C4 120.5(5) . . ?
C3 C4 C5 118.2(5) . . ?
N1 C5 C4 121.8(5) . . ?
N1 C5 C6 116.6(4) . . ?
C4 C5 C6 121.6(4) . . ?
N2 C6 C5 110.4(4) . . ?
C8 C7 N2 111.4(3) . . ?
N3 C8 C7 109.9(3) . . ?
N3 C9 C10 107.2(3) . . ?
C9 C10 N4 110.3(3) . . ?
N4 C11 C12 111.5(3) . . ?
N5 C12 C11 110.7(3) . . ?
C14 C13 N5 111.9(3) . . ?
C13 C14 N3 113.7(3) . . ?
N5 C15 C16 108.4(3) . . ?
C15 C16 N2 111.9(3) . . ?
C1 N1 C5 117.7(4) . . ?
C1 N1 Fe1 133.3(4) . . ?
C5 N1 Fe1 108.7(3) . . ?
C6 N2 C16 110.8(3) . . ?
C6 N2 C7 112.6(4) . . ?
C16 N2 C7 111.8(4) . . ?
C6 N2 Fe1 103.5(3) . . ?
C16 N2 Fe1 109.1(2) . . ?
C7 N2 Fe1 108.6(3) . . ?
C9 N3 C8 112.8(3) . . ?
C9 N3 C14 113.0(3) . . ?
C8 N3 C14 108.9(3) . . ?
C9 N3 Fe1 105.4(2) . . ?
C8 N3 Fe1 105.4(2) . . ?
C14 N3 Fe1 111.0(2) . . ?
C17 N4 C11 110.7(3) . . ?
C17 N4 C10 106.0(4) . . ?
C11 N4 C10 109.2(3) . . ?
C17 N4 Fe1 114.6(3) . . ?
C11 N4 Fe1 110.0(3) . . ?
C10 N4 Fe1 106.1(2) . . ?
C12 N5 C15 112.0(3) . . ?
C12 N5 C13 108.8(3) . . ?
C15 N5 C13 113.2(3) . . ?
C12 N5 Fe1 106.4(2) . . ?
C15 N5 Fe1 105.8(2) . . ?
C13 N5 Fe1 110.4(2) . . ?
C18 O1 Fe1 130.7(3) . . ?
O6 S2 O5 121.6(4) . . ?
O6 S2 O7 112.8(4) . . ?
O5 S2 O7 106.1(3) . . ?
O6 S2 C20 109.6(4) . . ?
O5 S2 C20 107.9(4) . . ?
O7 S2 C20 95.7(6) . . ?
O1 Fe1 N3 87.59(13) . . ?
O1 Fe1 N1 90.65(14) . . ?
N3 Fe1 N1 170.60(14) . . ?
O1 Fe1 N5 174.90(13) . . ?
N3 Fe1 N5 87.62(13) . . ?
N1 Fe1 N5 94.36(14) . . ?
O1 Fe1 N2 95.54(14) . . ?
N3 Fe1 N2 84.67(14) . . ?
N1 Fe1 N2 86.31(15) . . ?
N5 Fe1 N2 85.73(14) . . ?
O1 Fe1 N4 95.34(13) . . ?
N3 Fe1 N4 86.47(14) . . ?
N1 Fe1 N4 102.89(15) . . ?
N5 Fe1 N4 82.64(13) . . ?
N2 Fe1 N4 165.66(14) . . ?
F2 C19 F3 107.1(5) . . ?
F2 C19 F1 106.7(4) . . ?
F3 C19 F1 108.7(4) . . ?
F2 C19 S1 112.0(4) . . ?
F3 C19 S1 111.0(4) . . ?
F1 C19 S1 111.1(4) . . ?
F6 C20 F4 115.8(8) . . ?
F6 C20 F5 98.0(10) . . ?
F4 C20 F5 97.7(8) . . ?
F6 C20 S2 119.1(6) . . ?
F4 C20 S2 116.1(7) . . ?
F5 C20 S2 104.3(9) . . ?
O4 S1 O3 115.4(2) . . ?
O4 S1 O2 115.9(2) . . ?
O3 S1 O2 113.8(2) . . ?
O4 S1 C19 103.3(2) . . ?
O3 S1 C19 103.1(2) . . ?
O2 S1 C19 102.9(2) . . ?

_refine_diff_density_max         1.753
_refine_diff_density_min         -0.849
_refine_diff_density_rms         0.111

