#------------------------------------------------------------------------------
#$Date: 2021-04-05 17:04:28 +0300 (Mon, 05 Apr 2021) $
#$Revision: 263657 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/79/7127958.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7127958
loop_
_publ_author_name
'Deutscher, Jennifer'
'Gerschel, Philipp'
'Warm, Katrin'
'Kuhlmann, Uwe'
'Mebs, Stefan'
'Haumann, Michael'
'Dau, Holger'
'Hildebrandt, Peter'
'Apfel, Ulf-Peter'
'Ray, Kallol'
_publ_section_title
;
 A bioinspired oxoiron(IV) motif supported on a N₂S₂
 macrocyclic ligand.
;
_journal_issue                   23
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2947
_journal_page_last               2950
_journal_paper_doi               10.1039/d1cc00250c
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C12 H22 F6 Fe N2 O6 S4'
_chemical_formula_sum            'C12 H22 F6 Fe N2 O6 S4'
_chemical_formula_weight         588.40
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-01-05 deposited with the CCDC.	2021-02-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.5420(9)
_cell_length_b                   14.0911(7)
_cell_length_c                   8.2672(4)
_cell_measurement_reflns_used    4123
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.84
_cell_measurement_theta_min      2.86
_cell_volume                     2160.03(18)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_unetI/netI     0.0548
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            9025
_diffrn_reflns_point_group_measured_fraction_full 0.954
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.933
_diffrn_reflns_theta_min         2.630
_exptl_absorpt_coefficient_mu    1.169
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6308
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.809
_exptl_crystal_description       plate
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.077
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.21(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         3991
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0341
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0264P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0591
_refine_ls_wR_factor_ref         0.0641
_reflns_Friedel_coverage         0.782
_reflns_Friedel_fraction_full    0.908
_reflns_Friedel_fraction_max     0.897
_reflns_number_gt                3389
_reflns_number_total             3991
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc00250c2.cif
_cod_data_source_block           mo_k18_JD_523_0ma
_cod_depositor_comments
'Adding full bibliography for 7127958--7127959.cif.'
_cod_database_code               7127958
_shelx_shelxl_version_number     2018/3
_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+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'
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 0.23828(3) 0.61736(5) 0.62390(8) 0.01171(16) Uani 1 1 d . . . . .
F1 F 0.03324(15) 0.7096(2) 0.3512(4) 0.0341(8) Uani 1 1 d . . . . .
O1 O 0.18656(17) 0.6600(2) 0.3969(4) 0.0168(8) Uani 1 1 d . . . . .
S1 S 0.27384(7) 0.78521(9) 0.65192(15) 0.0210(3) Uani 1 1 d . . . . .
N1 N 0.30300(18) 0.5722(3) 0.8362(5) 0.0147(9) Uani 1 1 d . . . . .
H1 H 0.274211 0.585619 0.935892 0.018 Uiso 1 1 calc R U . . .
C1 C 0.3570(3) 0.7936(4) 0.7650(6) 0.0251(13) Uani 1 1 d . . . . .
H1A H 0.397556 0.786751 0.688167 0.030 Uiso 1 1 calc R U . . .
H1AB H 0.359965 0.858223 0.811650 0.030 Uiso 1 1 calc R U . . .
S2 S 0.19817(6) 0.45061(8) 0.61744(17) 0.0156(3) Uani 1 1 d . . . . .
F2 F 0.03777(13) 0.6813(2) 0.0965(3) 0.0254(7) Uani 1 1 d . . . . .
O2 O 0.19006(16) 0.6291(3) 0.1074(4) 0.0291(9) Uani 1 1 d . . . . .
N2 N 0.14316(19) 0.6618(3) 0.7632(5) 0.0146(9) Uani 1 1 d . . . . .
H2 H 0.154261 0.647967 0.879231 0.017 Uiso 1 1 calc R U . . .
C2 C 0.3677(3) 0.7233(4) 0.8999(6) 0.0236(13) Uani 1 1 d . . . . .
H2A H 0.326996 0.729923 0.976419 0.028 Uiso 1 1 calc R U . . .
H2AB H 0.412213 0.740974 0.958873 0.028 Uiso 1 1 calc R U . . .
C3 C 0.3736(3) 0.6199(4) 0.8530(6) 0.0213(13) Uani 1 1 d . . . . .
H3A H 0.399858 0.615133 0.749134 0.026 Uiso 1 1 calc R U . . .
H3AB H 0.402270 0.586212 0.936068 0.026 Uiso 1 1 calc R U . . .
S3 S 0.15010(6) 0.62097(9) 0.25554(14) 0.0151(3) Uani 1 1 d . . . . .
F3 F 0.10333(16) 0.7918(2) 0.1962(4) 0.0400(9) Uani 1 1 d . . . . .
O3 O 0.11422(18) 0.5328(3) 0.2835(4) 0.0279(9) Uani 1 1 d . . . . .
S4 S 0.36343(6) 0.60219(9) 0.33480(15) 0.0154(3) Uani 1 1 d . . . . .
F4 F 0.48671(14) 0.5996(2) 0.4930(3) 0.0277(8) Uani 1 1 d . . . . .
O4 O 0.32838(18) 0.5770(3) 0.4874(4) 0.0184(8) Uani 1 1 d . . . . .
C4 C 0.3131(3) 0.4679(4) 0.8241(6) 0.0213(12) Uani 1 1 d . . . . .
H4A H 0.337704 0.444808 0.922812 0.026 Uiso 1 1 calc R U . . .
H4AB H 0.344485 0.453602 0.730390 0.026 Uiso 1 1 calc R U . . .
C5 C 0.2419(3) 0.4155(4) 0.8045(6) 0.0229(13) Uani 1 1 d . . . . .
H5A H 0.209950 0.430045 0.897214 0.027 Uiso 1 1 calc R U . . .
H5AB H 0.250767 0.346174 0.803448 0.027 Uiso 1 1 calc R U . . .
O5 O 0.33829(17) 0.5479(3) 0.1998(4) 0.0236(9) Uani 1 1 d . . . . .
F5 F 0.49470(15) 0.5677(2) 0.2390(4) 0.0337(8) Uani 1 1 d . . . . .
O6 O 0.37277(19) 0.7024(3) 0.3114(4) 0.0287(10) Uani 1 1 d . . . . .
F6 F 0.45197(15) 0.4634(2) 0.4046(4) 0.0305(8) Uani 1 1 d . . . . .
C6 C 0.1040(3) 0.4376(4) 0.6686(6) 0.0241(13) Uani 1 1 d . . . . .
H6A H 0.075611 0.440187 0.567209 0.029 Uiso 1 1 calc R U . . .
H6AB H 0.096952 0.373730 0.715884 0.029 Uiso 1 1 calc R U . . .
C8 C 0.0741(2) 0.6116(4) 0.7259(6) 0.0230(13) Uani 1 1 d . . . . .
H8A H 0.066344 0.612179 0.607455 0.028 Uiso 1 1 calc R U . . .
H8AB H 0.033715 0.646562 0.776690 0.028 Uiso 1 1 calc R U . . .
C9 C 0.1340(3) 0.7659(4) 0.7512(6) 0.0213(12) Uani 1 1 d . . . . .
H9A H 0.094260 0.786617 0.822835 0.026 Uiso 1 1 calc R U . . .
H9AB H 0.121334 0.783366 0.638704 0.026 Uiso 1 1 calc R U . . .
C7 C 0.0731(3) 0.5100(4) 0.7849(6) 0.0248(13) Uani 1 1 d . . . . .
H7A H 0.022575 0.492265 0.809151 0.030 Uiso 1 1 calc R U . . .
H7AB H 0.100533 0.506544 0.887445 0.030 Uiso 1 1 calc R U . . .
C10 C 0.2034(3) 0.8156(4) 0.7999(6) 0.0252(14) Uani 1 1 d . . . . .
H10A H 0.218286 0.794871 0.909403 0.030 Uiso 1 1 calc R U . . .
H10B H 0.195952 0.885170 0.802074 0.030 Uiso 1 1 calc R U . . .
C11 C 0.0768(2) 0.7060(4) 0.2246(6) 0.0187(12) Uani 1 1 d . . . . .
C12 C 0.4539(2) 0.5562(4) 0.3703(6) 0.0204(12) Uani 1 1 d . . . . .
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'
F F 0.0171 0.0103 '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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O4 Fe1 O1 87.84(13) . . ?
O4 Fe1 N2 178.81(15) . . ?
O1 Fe1 N2 91.11(14) . . ?
O4 Fe1 N1 85.24(14) . . ?
O1 Fe1 N1 172.97(13) . . ?
N2 Fe1 N1 95.80(14) . . ?
O4 Fe1 S2 88.30(11) . . ?
O1 Fe1 S2 96.37(9) . . ?
N2 Fe1 S2 92.35(11) . . ?
N1 Fe1 S2 84.67(11) . . ?
O4 Fe1 S1 95.60(11) . . ?
O1 Fe1 S1 86.23(9) . . ?
N2 Fe1 S1 83.80(11) . . ?
N1 Fe1 S1 93.21(11) . . ?
S2 Fe1 S1 175.40(5) . . ?
S3 O1 Fe1 141.8(2) . . ?
C1 S1 C10 104.2(2) . . ?
C1 S1 Fe1 109.86(19) . . ?
C10 S1 Fe1 95.52(18) . . ?
C3 N1 C4 110.2(3) . . ?
C3 N1 Fe1 115.0(3) . . ?
C4 N1 Fe1 107.4(3) . . ?
C3 N1 H1 108.0 . . ?
C4 N1 H1 108.0 . . ?
Fe1 N1 H1 108.0 . . ?
C2 C1 S1 117.0(4) . . ?
C2 C1 H1A 108.1 . . ?
S1 C1 H1A 108.1 . . ?
C2 C1 H1AB 108.1 . . ?
S1 C1 H1AB 108.1 . . ?
H1A C1 H1AB 107.3 . . ?
C6 S2 C5 101.8(2) . . ?
C6 S2 Fe1 112.54(19) . . ?
C5 S2 Fe1 96.14(17) . . ?
C9 N2 C8 110.9(4) . . ?
C9 N2 Fe1 109.8(3) . . ?
C8 N2 Fe1 116.4(3) . . ?
C9 N2 H2 106.4 . . ?
C8 N2 H2 106.4 . . ?
Fe1 N2 H2 106.4 . . ?
C1 C2 C3 117.0(4) . . ?
C1 C2 H2A 108.0 . . ?
C3 C2 H2A 108.0 . . ?
C1 C2 H2AB 108.0 . . ?
C3 C2 H2AB 108.0 . . ?
H2A C2 H2AB 107.3 . . ?
N1 C3 C2 113.5(4) . . ?
N1 C3 H3A 108.9 . . ?
C2 C3 H3A 108.9 . . ?
N1 C3 H3AB 108.9 . . ?
C2 C3 H3AB 108.9 . . ?
H3A C3 H3AB 107.7 . . ?
O3 S3 O2 116.6(2) . . ?
O3 S3 O1 114.5(2) . . ?
O2 S3 O1 114.49(19) . . ?
O3 S3 C11 104.3(2) . . ?
O2 S3 C11 102.2(2) . . ?
O1 S3 C11 102.1(2) . . ?
O5 S4 O6 117.4(2) . . ?
O5 S4 O4 113.5(2) . . ?
O6 S4 O4 114.1(2) . . ?
O5 S4 C12 103.6(2) . . ?
O6 S4 C12 105.1(2) . . ?
O4 S4 C12 100.6(2) . . ?
S4 O4 Fe1 138.9(2) . . ?
N1 C4 C5 112.3(4) . . ?
N1 C4 H4A 109.2 . . ?
C5 C4 H4A 109.2 . . ?
N1 C4 H4AB 109.2 . . ?
C5 C4 H4AB 109.2 . . ?
H4A C4 H4AB 107.9 . . ?
C4 C5 S2 110.2(4) . . ?
C4 C5 H5A 109.6 . . ?
S2 C5 H5A 109.6 . . ?
C4 C5 H5AB 109.6 . . ?
S2 C5 H5AB 109.6 . . ?
H5A C5 H5AB 108.1 . . ?
C7 C6 S2 116.5(4) . . ?
C7 C6 H6A 108.2 . . ?
S2 C6 H6A 108.2 . . ?
C7 C6 H6AB 108.2 . . ?
S2 C6 H6AB 108.2 . . ?
H6A C6 H6AB 107.3 . . ?
N2 C8 C7 113.1(4) . . ?
N2 C8 H8A 109.0 . . ?
C7 C8 H8A 109.0 . . ?
N2 C8 H8AB 109.0 . . ?
C7 C8 H8AB 109.0 . . ?
H8A C8 H8AB 107.8 . . ?
N2 C9 C10 110.0(4) . . ?
N2 C9 H9A 109.7 . . ?
C10 C9 H9A 109.7 . . ?
N2 C9 H9AB 109.7 . . ?
C10 C9 H9AB 109.7 . . ?
H9A C9 H9AB 108.2 . . ?
C8 C7 C6 115.4(5) . . ?
C8 C7 H7A 108.4 . . ?
C6 C7 H7A 108.4 . . ?
C8 C7 H7AB 108.4 . . ?
C6 C7 H7AB 108.4 . . ?
H7A C7 H7AB 107.5 . . ?
C9 C10 S1 108.5(4) . . ?
C9 C10 H10A 110.0 . . ?
S1 C10 H10A 110.0 . . ?
C9 C10 H10B 110.0 . . ?
S1 C10 H10B 110.0 . . ?
H10A C10 H10B 108.4 . . ?
F1 C11 F3 109.4(4) . . ?
F1 C11 F2 107.9(4) . . ?
F3 C11 F2 107.4(4) . . ?
F1 C11 S3 111.6(3) . . ?
F3 C11 S3 110.3(3) . . ?
F2 C11 S3 110.1(3) . . ?
F4 C12 F5 107.7(4) . . ?
F4 C12 F6 107.4(4) . . ?
F5 C12 F6 107.8(4) . . ?
F4 C12 S4 112.4(4) . . ?
F5 C12 S4 110.4(3) . . ?
F6 C12 S4 111.0(3) . . ?
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 O4 2.094(3) . ?
Fe1 O1 2.192(3) . ?
Fe1 N2 2.198(4) . ?
Fe1 N1 2.219(4) . ?
Fe1 S2 2.4652(13) . ?
Fe1 S1 2.4662(15) . ?
F1 C11 1.323(5) . ?
O1 S3 1.458(3) . ?
S1 C1 1.807(5) . ?
S1 C10 1.840(5) . ?
N1 C3 1.477(6) . ?
N1 C4 1.485(6) . ?
N1 H1 1.0000 . ?
C1 C2 1.505(7) . ?
C1 H1A 0.9900 . ?
C1 H1AB 0.9900 . ?
S2 C6 1.806(5) . ?
S2 C5 1.815(5) . ?
F2 C11 1.330(5) . ?
O2 S3 1.436(4) . ?
N2 C9 1.480(6) . ?
N2 C8 1.495(6) . ?
N2 H2 1.0000 . ?
C2 C3 1.511(7) . ?
C2 H2A 0.9900 . ?
C2 H2AB 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3AB 0.9900 . ?
S3 O3 1.428(4) . ?
S3 C11 1.830(5) . ?
F3 C11 1.325(6) . ?
S4 O5 1.431(4) . ?
S4 O6 1.436(4) . ?
S4 O4 1.463(3) . ?
S4 C12 1.821(5) . ?
F4 C12 1.332(6) . ?
C4 C5 1.522(7) . ?
C4 H4A 0.9900 . ?
C4 H4AB 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5AB 0.9900 . ?
F5 C12 1.333(5) . ?
F6 C12 1.339(6) . ?
C6 C7 1.514(7) . ?
C6 H6A 0.9900 . ?
C6 H6AB 0.9900 . ?
C8 C7 1.512(7) . ?
C8 H8A 0.9900 . ?
C8 H8AB 0.9900 . ?
C9 C10 1.520(7) . ?
C9 H9A 0.9900 . ?
C9 H9AB 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7AB 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
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 S1 C1 C2 65.6(5) . . . . ?
Fe1 S1 C1 C2 -35.7(4) . . . . ?
S1 C1 C2 C3 64.5(6) . . . . ?
C4 N1 C3 C2 -168.3(4) . . . . ?
Fe1 N1 C3 C2 70.2(5) . . . . ?
C1 C2 C3 N1 -85.1(6) . . . . ?
Fe1 O1 S3 O3 27.5(4) . . . . ?
Fe1 O1 S3 O2 -110.9(3) . . . . ?
Fe1 O1 S3 C11 139.5(3) . . . . ?
O5 S4 O4 Fe1 -90.5(4) . . . . ?
O6 S4 O4 Fe1 47.5(4) . . . . ?
C12 S4 O4 Fe1 159.5(3) . . . . ?
C3 N1 C4 C5 -179.3(4) . . . . ?
Fe1 N1 C4 C5 -53.4(4) . . . . ?
N1 C4 C5 S2 62.6(5) . . . . ?
C6 S2 C5 C4 -149.6(4) . . . . ?
Fe1 S2 C5 C4 -35.0(4) . . . . ?
C5 S2 C6 C7 71.4(5) . . . . ?
Fe1 S2 C6 C7 -30.4(5) . . . . ?
C9 N2 C8 C7 -162.3(4) . . . . ?
Fe1 N2 C8 C7 71.2(5) . . . . ?
C8 N2 C9 C10 176.4(4) . . . . ?
Fe1 N2 C9 C10 -53.6(5) . . . . ?
N2 C8 C7 C6 -87.1(5) . . . . ?
S2 C6 C7 C8 62.4(6) . . . . ?
N2 C9 C10 S1 65.1(5) . . . . ?
C1 S1 C10 C9 -152.1(4) . . . . ?
Fe1 S1 C10 C9 -40.0(4) . . . . ?
O3 S3 C11 F1 58.5(4) . . . . ?
O2 S3 C11 F1 -179.6(3) . . . . ?
O1 S3 C11 F1 -60.9(4) . . . . ?
O3 S3 C11 F3 -179.7(3) . . . . ?
O2 S3 C11 F3 -57.8(4) . . . . ?
O1 S3 C11 F3 60.9(4) . . . . ?
O3 S3 C11 F2 -61.3(4) . . . . ?
O2 S3 C11 F2 60.6(4) . . . . ?
O1 S3 C11 F2 179.3(3) . . . . ?
O5 S4 C12 F4 179.5(3) . . . . ?
O6 S4 C12 F4 55.7(4) . . . . ?
O4 S4 C12 F4 -63.0(4) . . . . ?
O5 S4 C12 F5 59.2(4) . . . . ?
O6 S4 C12 F5 -64.6(4) . . . . ?
O4 S4 C12 F5 176.7(4) . . . . ?
O5 S4 C12 F6 -60.3(4) . . . . ?
O6 S4 C12 F6 176.0(3) . . . . ?
O4 S4 C12 F6 57.2(4) . . . . ?
