# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# 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_mgu239_664_0m
_database_code_depnum_ccdc_archive 'CCDC 2115322'
loop_
_audit_author_name
_audit_author_address
'Chris Hawes'
;Keele University
United Kingdom
;
_audit_update_record             
;
2021-10-12 deposited with the CCDC.	2021-11-11 downloaded from the CCDC.
;
_audit_creation_date             2020-02-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H18 F2 O7 S2'
_chemical_formula_sum            'C20 H18 F2 O7 S2'
_chemical_formula_weight         472.46
_chemical_absolute_configuration ad
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   5.4744(3)
_cell_length_b                   17.6020(11)
_cell_length_c                   21.4574(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2067.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9139
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      27.582
_cell_measurement_theta_min      2.99
_shelx_estimated_absorpt_T_max   0.984
_shelx_estimated_absorpt_T_min   0.908
_exptl_absorpt_coefficient_mu    0.316
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6085
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1092 before and 0.0790 after correction. The Ratio of minimum to maximum transmission is 0.8161. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0783
_diffrn_reflns_av_unetI/netI     0.0511
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            24500
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.996
_diffrn_reflns_theta_min         2.501
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.716
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                3505
_reflns_number_total             4070
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.609
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.079
_refine_ls_abs_structure_details 
;
 Flack x determined using 1213 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.179
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         4070
_refine_ls_number_restraints     142
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0620
_refine_ls_restrained_S_all      1.178
_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)+(0.0497P)²+2.8680P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1354
_refine_ls_wR_factor_ref         0.1412
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C13-C15 \\sim C13-C19 \\sim C15-C19
 with sigma of 0.02
 C14-C13 \\sim C14-C15 \\sim C14-C19
 with sigma of 0.02
 C7-C8 \\sim C7-C12 \\sim C12-C11 \\sim C10-C11 \\sim C10-C9 \\sim C9-C8 \\sim
C8-C7A \\sim C12A-C7A ~
 C11A-C12A \\sim C11A-C10A \\sim C10A-C9
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C11) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.02
Uanis(C7A) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.02
Uanis(C10) = Uanis(C10A)
Uanis(C7A) = Uanis(C7)
4. Rigid body (RIGU) restrains
 C8, C9, C7A, C10A, C11A, C12A, C7, C10, C11, C12
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(H8B)=Sof(H9B)=Sof(C7)=Sof(C10)=Sof(H10)=Sof(C11)=Sof(H11)=Sof(C12)=
 Sof(H12)=1-FVAR(1)
 Sof(H8A)=Sof(H9A)=Sof(C7A)=Sof(C10A)=Sof(H10A)=Sof(C11A)=Sof(H11A)=Sof(C12A)=
 Sof(H12A)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C1(H1), C3(H3), C4(H4)
6.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B)
6.c Aromatic/amide H refined with riding coordinates:
 C8(H8A), C8(H8B), C9(H9A), C9(H9B), C15(H15), C16(H16), C17(H17), C18(H18),
 C19(H19), C10A(H10A), C11A(H11A), C12A(H12A), C10(H10), C11(H11), C12(H12)
6.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
S1 S 1.1963(3) 0.45771(9) 0.51668(8) 0.0306(4) Uani 1 1 d . . . . .
S2 S 0.8026(3) 0.64682(8) 0.52016(7) 0.0270(4) Uani 1 1 d . . . . .
F1 F 0.7955(9) 0.5290(2) 0.65080(17) 0.0496(11) Uani 1 1 d . . . . .
F2 F 1.1447(8) 0.4703(2) 0.65543(17) 0.0444(11) Uani 1 1 d . . . . .
O1 O 0.7442(8) 0.3970(2) 0.45455(18) 0.0269(10) Uani 1 1 d . . . . .
O2 O 0.4883(8) 0.3095(2) 0.4167(2) 0.0379(12) Uani 1 1 d . . . . .
O3 O 0.8023(8) 0.3656(2) 0.64682(16) 0.0237(9) Uani 1 1 d . . . . .
O4 O 0.4791(7) 0.3108(2) 0.60085(18) 0.0253(9) Uani 1 1 d . . . . .
O5 O 0.8389(7) 0.5588(2) 0.5286(2) 0.0284(10) Uani 1 1 d . . . . .
O6 O 0.5499(9) 0.6543(3) 0.5125(3) 0.0472(13) Uani 1 1 d . . . . .
O7 O 0.9230(11) 0.6860(3) 0.5691(2) 0.0435(13) Uani 1 1 d . . . . .
C1 C 1.0488(11) 0.5284(3) 0.5611(3) 0.0229(13) Uani 1 1 d . . . . .
H1 H 1.164793 0.569592 0.573509 0.028 Uiso 1 1 calc R . . . .
C2 C 0.9525(13) 0.4860(3) 0.6174(3) 0.0279(14) Uani 1 1 d . . . . .
C3 C 0.8341(10) 0.4142(3) 0.5938(2) 0.0174(11) Uani 1 1 d . . . . .
H3 H 0.671335 0.426427 0.575211 0.021 Uiso 1 1 calc R . . . .
C4 C 0.9998(10) 0.3798(3) 0.5442(3) 0.0205(12) Uani 1 1 d . . . . .
H4 H 1.107197 0.341634 0.565162 0.025 Uiso 1 1 calc R . . . .
C5 C 0.8730(10) 0.3402(3) 0.4907(3) 0.0226(12) Uani 1 1 d . . . . .
H5A H 0.994481 0.313847 0.464259 0.027 Uiso 1 1 calc R . . . .
H5B H 0.756481 0.302005 0.506926 0.027 Uiso 1 1 calc R . . . .
C6 C 0.5615(10) 0.3729(3) 0.4174(3) 0.0220(13) Uani 1 1 d . . . . .
C8 C 0.2791(14) 0.4228(4) 0.3378(3) 0.0490(19) Uani 1 1 d D U . . .
H8A H 0.215382 0.372721 0.334750 0.059 Uiso 0.70(4) 1 calc R . P A 1
H8B H 0.207816 0.373826 0.333736 0.059 Uiso 0.30(4) 1 calc R . P A 2
C9 C 0.1822(17) 0.4806(4) 0.3024(3) 0.0526(18) Uani 1 1 d D U . . .
H9A H 0.060468 0.468588 0.272397 0.063 Uiso 0.70(4) 1 calc R . P A 1
H9B H 0.029383 0.475710 0.281785 0.063 Uiso 0.30(4) 1 calc R . P A 2
C13 C 0.6111(9) 0.3173(3) 0.6457(2) 0.0186(12) Uani 1 1 d D . . . .
C14 C 0.5849(9) 0.2747(3) 0.7046(2) 0.0190(11) Uani 1 1 d D . . . .
C15 C 0.7626(11) 0.2774(3) 0.7506(3) 0.0272(14) Uani 1 1 d D . . . .
H15 H 0.903030 0.308574 0.745769 0.033 Uiso 1 1 calc R . . . .
C16 C 0.7312(13) 0.2336(4) 0.8042(3) 0.0347(16) Uani 1 1 d . . . . .
H16 H 0.851287 0.235059 0.836150 0.042 Uiso 1 1 calc R . . . .
C17 C 0.5287(14) 0.1885(4) 0.8113(3) 0.0370(16) Uani 1 1 d . . . . .
H17 H 0.510191 0.158628 0.847901 0.044 Uiso 1 1 calc R . . . .
C18 C 0.3519(13) 0.1863(4) 0.7656(3) 0.0363(16) Uani 1 1 d . . . . .
H18 H 0.211824 0.155031 0.770655 0.044 Uiso 1 1 calc R . . . .
C19 C 0.3791(10) 0.2297(4) 0.7121(3) 0.0274(14) Uani 1 1 d D . . . .
H19 H 0.256840 0.228614 0.680719 0.033 Uiso 1 1 calc R . . . .
C20 C 0.9526(17) 0.6651(4) 0.4506(3) 0.049(2) Uani 1 1 d . . . . .
H20A H 1.126711 0.653588 0.455258 0.073 Uiso 1 1 calc GR . . . .
H20B H 0.932584 0.718822 0.439579 0.073 Uiso 1 1 calc GR . . . .
H20C H 0.883131 0.633349 0.417510 0.073 Uiso 1 1 calc GR . . . .
C7A C 0.468(4) 0.4384(10) 0.3774(11) 0.0242(14) Uani 0.70(4) 1 d D U P A 1
C10A C 0.254(3) 0.5546(6) 0.3087(7) 0.041(3) Uani 0.70(4) 1 d D U P A 1
H10A H 0.183628 0.593664 0.283986 0.049 Uiso 0.70(4) 1 calc R . P A 1
C11A C 0.432(4) 0.5706(7) 0.3518(7) 0.047(4) Uani 0.70(4) 1 d D U P A 1
H11A H 0.484050 0.621492 0.358099 0.056 Uiso 0.70(4) 1 calc R . P A 1
C12A C 0.535(3) 0.5128(7) 0.3859(8) 0.040(4) Uani 0.70(4) 1 d D U P A 1
H12A H 0.656114 0.524677 0.416158 0.048 Uiso 0.70(4) 1 calc R . P A 1
C7 C 0.470(9) 0.430(3) 0.378(3) 0.0242(14) Uani 0.30(4) 1 d D U P A 2
C10 C 0.319(6) 0.5452(14) 0.2986(18) 0.041(3) Uani 0.30(4) 1 d D U P A 2
H10 H 0.261701 0.586692 0.274346 0.049 Uiso 0.30(4) 1 calc R . P A 2
C11 C 0.536(8) 0.551(2) 0.3294(19) 0.051(8) Uani 0.30(4) 1 d D U P A 2
H11 H 0.636093 0.594320 0.323765 0.061 Uiso 0.30(4) 1 calc R . P A 2
C12 C 0.611(6) 0.4937(17) 0.3685(14) 0.031(6) Uani 0.30(4) 1 d D U P A 2
H12 H 0.763541 0.498150 0.389228 0.037 Uiso 0.30(4) 1 calc R . P A 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
S1 C1 1.763(6) . ?
S1 C4 1.840(6) . ?
S2 O5 1.573(4) . ?
S2 O6 1.399(5) . ?
S2 O7 1.419(5) . ?
S2 C20 1.735(7) . ?
F1 C2 1.350(8) . ?
F2 C2 1.360(7) . ?
O1 C5 1.449(7) . ?
O1 C6 1.347(7) . ?
O2 C6 1.186(7) . ?
O3 C3 1.433(6) . ?
O3 C13 1.349(7) . ?
O4 C13 1.208(6) . ?
O5 C1 1.446(7) . ?
C1 H1 1.0000 . ?
C1 C2 1.515(8) . ?
C2 C3 1.508(8) . ?
C3 H3 1.0000 . ?
C3 C4 1.525(8) . ?
C4 H4 1.0000 . ?
C4 C5 1.511(8) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7A 1.524(14) . ?
C6 C7 1.41(3) . ?
C8 H8A 0.9500 . ?
C8 H8B 0.9500 . ?
C8 C9 1.376(7) . ?
C8 C7A 1.368(8) . ?
C8 C7 1.368(10) . ?
C9 H9A 0.9500 . ?
C9 H9B 0.9500 . ?
C9 C10A 1.368(8) . ?
C9 C10 1.362(10) . ?
C13 C14 1.477(7) . ?
C14 C15 1.387(7) . ?
C14 C19 1.387(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.395(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.372(10) . ?
C17 H17 0.9500 . ?
C17 C18 1.379(10) . ?
C18 H18 0.9500 . ?
C18 C19 1.386(9) . ?
C19 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C7A C12A 1.373(10) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.373(9) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.374(8) . ?
C12A H12A 0.9500 . ?
C7 C12 1.370(11) . ?
C10 H10 0.9500 . ?
C10 C11 1.366(10) . ?
C11 H11 0.9500 . ?
C11 C12 1.370(10) . ?
C12 H12 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
C1 S1 C4 94.9(3) . . ?
O5 S2 C20 102.8(3) . . ?
O6 S2 O5 103.4(3) . . ?
O6 S2 O7 120.0(3) . . ?
O6 S2 C20 110.5(4) . . ?
O7 S2 O5 109.6(3) . . ?
O7 S2 C20 109.1(3) . . ?
C6 O1 C5 117.5(4) . . ?
C13 O3 C3 117.1(4) . . ?
C1 O5 S2 121.3(4) . . ?
S1 C1 H1 111.4 . . ?
O5 C1 S1 111.3(4) . . ?
O5 C1 H1 111.4 . . ?
O5 C1 C2 106.9(5) . . ?
C2 C1 S1 104.1(4) . . ?
C2 C1 H1 111.4 . . ?
F1 C2 F2 106.7(5) . . ?
F1 C2 C1 111.6(5) . . ?
F1 C2 C3 112.0(5) . . ?
F2 C2 C1 108.0(5) . . ?
F2 C2 C3 111.4(5) . . ?
C3 C2 C1 107.1(5) . . ?
O3 C3 C2 106.6(4) . . ?
O3 C3 H3 109.7 . . ?
O3 C3 C4 113.0(4) . . ?
C2 C3 H3 109.7 . . ?
C2 C3 C4 108.2(5) . . ?
C4 C3 H3 109.7 . . ?
S1 C4 H4 107.6 . . ?
C3 C4 S1 106.0(4) . . ?
C3 C4 H4 107.6 . . ?
C5 C4 S1 111.7(4) . . ?
C5 C4 C3 116.1(5) . . ?
C5 C4 H4 107.6 . . ?
O1 C5 C4 108.2(4) . . ?
O1 C5 H5A 110.1 . . ?
O1 C5 H5B 110.1 . . ?
C4 C5 H5A 110.1 . . ?
C4 C5 H5B 110.1 . . ?
H5A C5 H5B 108.4 . . ?
O1 C6 C7A 110.1(5) . . ?
O1 C6 C7 112.9(10) . . ?
O2 C6 O1 123.7(6) . . ?
O2 C6 C7A 126.2(6) . . ?
O2 C6 C7 123.4(10) . . ?
C9 C8 H8A 120.4 . . ?
C9 C8 H8B 117.5 . . ?
C7A C8 H8A 120.4 . . ?
C7A C8 C9 119.2(8) . . ?
C7 C8 H8B 117.5 . . ?
C7 C8 C9 125.0(15) . . ?
C8 C9 H9A 118.7 . . ?
C8 C9 H9B 122.0 . . ?
C10A C9 C8 122.6(8) . . ?
C10A C9 H9A 118.7 . . ?
C10 C9 C8 116.0(15) . . ?
C10 C9 H9B 122.0 . . ?
O3 C13 C14 112.3(4) . . ?
O4 C13 O3 122.6(5) . . ?
O4 C13 C14 125.1(5) . . ?
C15 C14 C13 121.6(5) . . ?
C15 C14 C19 120.4(5) . . ?
C19 C14 C13 118.0(5) . . ?
C14 C15 H15 120.6 . . ?
C14 C15 C16 118.8(6) . . ?
C16 C15 H15 120.6 . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.7(6) . . ?
C17 C16 H16 119.6 . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.3(6) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 120.1 . . ?
C17 C18 C19 119.9(6) . . ?
C19 C18 H18 120.1 . . ?
C14 C19 H19 120.0 . . ?
C18 C19 C14 119.9(6) . . ?
C18 C19 H19 120.0 . . ?
S2 C20 H20A 109.5 . . ?
S2 C20 H20B 109.5 . . ?
S2 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C8 C7A C6 116.9(9) . . ?
C8 C7A C12A 118.4(12) . . ?
C12A C7A C6 123.8(8) . . ?
C9 C10A H10A 121.1 . . ?
C9 C10A C11A 117.8(10) . . ?
C11A C10A H10A 121.1 . . ?
C10A C11A H11A 120.0 . . ?
C10A C11A C12A 120.0(10) . . ?
C12A C11A H11A 120.0 . . ?
C7A C12A C11A 121.7(11) . . ?
C7A C12A H12A 119.1 . . ?
C11A C12A H12A 119.1 . . ?
C8 C7 C6 125(2) . . ?
C8 C7 C12 114(2) . . ?
C12 C7 C6 118.5(17) . . ?
C9 C10 H10 119.7 . . ?
C9 C10 C11 121(2) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120(3) . . ?
C12 C11 H11 119.9 . . ?
C7 C12 H12 119.3 . . ?
C11 C12 C7 121(2) . . ?
C11 C12 H12 119.3 . . ?

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
S1 C1 C2 F1 -168.6(4) . . . . ?
S1 C1 C2 F2 74.4(5) . . . . ?
S1 C1 C2 C3 -45.7(5) . . . . ?
S1 C4 C5 O1 -54.2(5) . . . . ?
S2 O5 C1 S1 -129.1(4) . . . . ?
S2 O5 C1 C2 117.9(4) . . . . ?
F1 C2 C3 O3 -72.2(6) . . . . ?
F1 C2 C3 C4 166.0(5) . . . . ?
F2 C2 C3 O3 47.2(6) . . . . ?
F2 C2 C3 C4 -74.6(6) . . . . ?
O1 C6 C7A C8 -179.0(19) . . . . ?
O1 C6 C7A C12A -10(3) . . . . ?
O1 C6 C7 C8 -177(5) . . . . ?
O1 C6 C7 C12 18(7) . . . . ?
O2 C6 C7A C8 1(3) . . . . ?
O2 C6 C7A C12A 170.7(19) . . . . ?
O2 C6 C7 C8 4(9) . . . . ?
O2 C6 C7 C12 -160(4) . . . . ?
O3 C3 C4 S1 -138.5(4) . . . . ?
O3 C3 C4 C5 96.9(6) . . . . ?
O3 C13 C14 C15 -9.1(7) . . . . ?
O3 C13 C14 C19 172.6(5) . . . . ?
O4 C13 C14 C15 170.9(5) . . . . ?
O4 C13 C14 C19 -7.3(8) . . . . ?
O5 C1 C2 F1 -50.7(6) . . . . ?
O5 C1 C2 F2 -167.7(4) . . . . ?
O5 C1 C2 C3 72.2(6) . . . . ?
O6 S2 O5 C1 -155.5(5) . . . . ?
O7 S2 O5 C1 -26.4(5) . . . . ?
C1 S1 C4 C3 -5.1(4) . . . . ?
C1 S1 C4 C5 122.2(4) . . . . ?
C1 C2 C3 O3 165.1(5) . . . . ?
C1 C2 C3 C4 43.3(6) . . . . ?
C2 C3 C4 S1 -20.7(5) . . . . ?
C2 C3 C4 C5 -145.3(5) . . . . ?
C3 O3 C13 O4 4.6(7) . . . . ?
C3 O3 C13 C14 -175.4(4) . . . . ?
C3 C4 C5 O1 67.5(6) . . . . ?
C4 S1 C1 O5 -86.0(4) . . . . ?
C4 S1 C1 C2 28.8(4) . . . . ?
C5 O1 C6 O2 6.4(8) . . . . ?
C5 O1 C6 C7A -173.2(14) . . . . ?
C5 O1 C6 C7 -172(4) . . . . ?
C6 O1 C5 C4 -159.8(5) . . . . ?
C6 C7A C12A C11A -174.9(19) . . . . ?
C6 C7 C12 C11 178(4) . . . . ?
C8 C9 C10A C11A 0.7(19) . . . . ?
C8 C9 C10 C11 -1(4) . . . . ?
C8 C7A C12A C11A -6(3) . . . . ?
C8 C7 C12 C11 12(8) . . . . ?
C9 C8 C7A C6 177.6(15) . . . . ?
C9 C8 C7A C12A 8(3) . . . . ?
C9 C8 C7 C6 176(4) . . . . ?
C9 C8 C7 C12 -19(8) . . . . ?
C9 C10A C11A C12A 1(2) . . . . ?
C9 C10 C11 C12 -5(5) . . . . ?
C13 O3 C3 C2 149.9(5) . . . . ?
C13 O3 C3 C4 -91.4(6) . . . . ?
C13 C14 C15 C16 -177.6(5) . . . . ?
C13 C14 C19 C18 177.3(6) . . . . ?
C14 C15 C16 C17 0.1(9) . . . . ?
C15 C14 C19 C18 -0.9(9) . . . . ?
C15 C16 C17 C18 -0.5(10) . . . . ?
C16 C17 C18 C19 0.1(10) . . . . ?
C17 C18 C19 C14 0.6(10) . . . . ?
C19 C14 C15 C16 0.6(9) . . . . ?
C20 S2 O5 C1 89.5(5) . . . . ?
C7A C8 C9 C10A -5(2) . . . . ?
C10A C11A C12A C7A 1(3) . . . . ?
C7 C8 C9 C10 14(5) . . . . ?
C10 C11 C12 C7 -1(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
