# Electronic Supplementary Material (ESI) for Polymer Chemistry.
# 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_s22ab2
_database_code_depnum_ccdc_archive 'CCDC 2253111'
loop_
_audit_author_name
_audit_author_address
'Gabriele Kociok-Kohn'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2023-03-31 deposited with the CCDC.	2023-05-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H15 F6 N O4 S'
_chemical_formula_sum            'C17 H15 F6 N O4 S'
_chemical_formula_weight         443.36

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 0.0091 '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 0.0180 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   5.47055(6)
_cell_length_b                   23.5365(3)
_cell_length_c                   14.44919(14)
_cell_angle_alpha                90
_cell_angle_beta                 94.2334(10)
_cell_angle_gamma                90
_cell_volume                     1855.37(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    15344
_cell_measurement_theta_min      4.8330
_cell_measurement_theta_max      72.7930

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_F_000             904
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    2.347
_shelx_estimated_absorpt_T_min   0.677
_shelx_estimated_absorpt_T_max   0.892
_exptl_absorpt_correction_T_min  0.88357
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.850
_oxdiff_exptl_absorpt_empirical_full_max 1.309
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150.01(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.1150
_diffrn_reflns_number            29409
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.597
_diffrn_reflns_theta_max         73.045
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_point_group_measured_fraction_full 0.972
_reflns_number_total             7096
_reflns_number_gt                6725
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.880
_reflns_Friedel_fraction_max     0.917
_reflns_Friedel_fraction_full    0.943

_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       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_structure_solution    'XT, VERSION 2018/2'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1365)'
_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)+(0.0490P)²+0.3987P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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_abs_structure_details 
;
 Flack x determined using 2953 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.010(7)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         7096
_refine_ls_number_parameters     527
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0318
_refine_ls_wR_factor_ref         0.0809
_refine_ls_wR_factor_gt          0.0795
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.000
_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
S1 S 0.94089(16) 0.74763(4) 0.44289(5) 0.03324(19) Uani 1 1 d . . . . .
N1 N 0.6700(5) 0.65385(12) 0.41624(17) 0.0277(6) Uani 1 1 d . . . . .
O1 O 0.6549(4) 0.70276(10) 0.55442(14) 0.0288(5) Uani 1 1 d . . . . .
O2 O 0.3751(4) 0.63302(9) 0.73967(15) 0.0242(4) Uani 1 1 d . . . . .
O3 O 0.6699(4) 0.56594(9) 0.74729(14) 0.0234(4) Uani 1 1 d . . . . .
O4 O 0.7438(5) 0.58747(10) 0.59500(15) 0.0309(5) Uani 1 1 d . . . . .
F1 F 1.3099(4) 0.56617(12) 0.2128(2) 0.0550(6) Uani 1 1 d . . . . .
F2 F 1.0033(5) 0.51722(10) 0.1637(2) 0.0531(6) Uani 1 1 d . . . . .
F3 F 1.1527(6) 0.57864(13) 0.07427(17) 0.0680(9) Uani 1 1 d . . . . .
F4 F 0.3199(4) 0.70558(10) 0.05723(16) 0.0462(6) Uani 1 1 d . . . . .
F5 F 0.6585(4) 0.74538(11) 0.03068(14) 0.0450(5) Uani 1 1 d . . . . .
F6 F 0.4473(5) 0.77764(9) 0.13787(14) 0.0431(5) Uani 1 1 d . . . . .
C1 C 0.7428(6) 0.69770(13) 0.4709(2) 0.0247(6) Uani 1 1 d . . . . .
C2 C 0.4778(6) 0.66320(14) 0.5888(2) 0.0255(6) Uani 1 1 d . . . . .
H2 H 0.304732 0.676917 0.579419 0.031 Uiso 1 1 calc R U . . .
C3 C 0.5656(5) 0.65623(12) 0.69042(19) 0.0195(6) Uani 1 1 d . . . . .
H3 H 0.637154 0.691771 0.719037 0.023 Uiso 1 1 calc R U . . .
C4 C 0.4841(5) 0.59035(13) 0.79937(19) 0.0219(6) Uani 1 1 d . . . . .
C5 C 0.6000(8) 0.61602(18) 0.8886(2) 0.0406(9) Uani 1 1 d . . . . .
H5A H 0.724397 0.643877 0.873747 0.061 Uiso 1 1 calc R U . . .
H5B H 0.677058 0.585898 0.927451 0.061 Uiso 1 1 calc R U . . .
H5C H 0.473416 0.634836 0.922139 0.061 Uiso 1 1 calc R U . . .
C6 C 0.2952(6) 0.54614(15) 0.8169(2) 0.0297(7) Uani 1 1 d . . . . .
H6A H 0.221219 0.531942 0.757525 0.044 Uiso 1 1 calc R U . . .
H6B H 0.167713 0.562986 0.852474 0.044 Uiso 1 1 calc R U . . .
H6C H 0.373270 0.514621 0.852189 0.044 Uiso 1 1 calc R U . . .
C7 C 0.7531(5) 0.60750(13) 0.6867(2) 0.0218(6) Uani 1 1 d . . . . .
H7 H 0.921854 0.620705 0.707699 0.026 Uiso 1 1 calc R U . . .
C8 C 0.5138(7) 0.60476(15) 0.5503(2) 0.0314(7) Uani 1 1 d . . . . .
H8 H 0.380238 0.578839 0.568184 0.038 Uiso 1 1 calc R U . . .
C9 C 0.5251(9) 0.60518(18) 0.4463(2) 0.0476(11) Uani 1 1 d . . . . .
H9A H 0.600231 0.569353 0.426343 0.057 Uiso 1 1 calc R U . . .
H9B H 0.356848 0.607382 0.416169 0.057 Uiso 1 1 calc R U . . .
C10 C 0.7257(6) 0.65362(14) 0.3203(2) 0.0259(6) Uani 1 1 d . . . . .
C11 C 0.8843(6) 0.61347(14) 0.2891(2) 0.0274(6) Uani 1 1 d . . . . .
H11 H 0.962164 0.586783 0.330834 0.033 Uiso 1 1 calc R U . . .
C12 C 0.9284(6) 0.61274(14) 0.1953(2) 0.0275(6) Uani 1 1 d . . . . .
C13 C 1.0988(7) 0.56887(16) 0.1607(2) 0.0345(7) Uani 1 1 d . . . . .
C14 C 0.8146(6) 0.65126(14) 0.1341(2) 0.0259(6) Uani 1 1 d . . . . .
H14 H 0.846448 0.650757 0.070332 0.031 Uiso 1 1 calc R U . . .
C15 C 0.6526(6) 0.69084(13) 0.1670(2) 0.0250(6) Uani 1 1 d . . . . .
C16 C 0.5196(6) 0.73048(14) 0.0986(2) 0.0268(7) Uani 1 1 d . . . . .
C17 C 0.6063(6) 0.69219(14) 0.2598(2) 0.0260(6) Uani 1 1 d . . . . .
H17 H 0.494688 0.719048 0.281778 0.031 Uiso 1 1 calc R U . . .
S2 S 0.11204(16) 0.48042(4) 0.39896(5) 0.03133(18) Uani 1 1 d . . . . .
N2 N 0.3856(4) 0.38732(11) 0.41772(15) 0.0193(5) Uani 1 1 d . . . . .
O5 O 0.3494(4) 0.44252(9) 0.54673(13) 0.0199(4) Uani 1 1 d . . . . .
O6 O 0.6539(4) 0.38703(10) 0.75516(13) 0.0234(4) Uani 1 1 d . . . . .
O7 O 1.0108(3) 0.42749(10) 0.71428(13) 0.0227(4) Uani 1 1 d . . . . .
O8 O 0.8456(3) 0.39955(10) 0.56652(13) 0.0227(4) Uani 1 1 d . . . . .
F7 F -0.2605(5) 0.26501(14) 0.2575(2) 0.0698(9) Uani 1 1 d . . . . .
F8 F -0.0116(4) 0.22235(10) 0.1733(2) 0.0570(7) Uani 1 1 d . . . . .
F9 F -0.2579(5) 0.28380(12) 0.1152(2) 0.0599(7) Uani 1 1 d . . . . .
F10 F 0.4586(5) 0.38300(13) 0.00427(14) 0.0561(7) Uani 1 1 d . . . . .
F11 F 0.3949(6) 0.46383(12) 0.0627(2) 0.0677(9) Uani 1 1 d . . . . .
F12 F 0.7244(4) 0.41874(12) 0.10243(15) 0.0458(6) Uani 1 1 d . . . . .
C21 C 0.2921(5) 0.43344(13) 0.45665(19) 0.0197(6) Uani 1 1 d . . . . .
C22 C 0.4421(5) 0.39648(12) 0.60627(18) 0.0177(5) Uani 1 1 d . . . . .
H22 H 0.309097 0.372098 0.628819 0.021 Uiso 1 1 calc R U . . .
C23 C 0.5891(5) 0.42691(13) 0.68382(18) 0.0180(5) Uani 1 1 d . . . . .
H23 H 0.507309 0.461807 0.706151 0.022 Uiso 1 1 calc R U . . .
C24 C 0.9030(5) 0.39765(15) 0.7884(2) 0.0247(6) Uani 1 1 d . . . . .
C25 C 0.9116(7) 0.43558(19) 0.8724(2) 0.0395(9) Uani 1 1 d . . . . .
H25A H 0.832731 0.471925 0.855827 0.059 Uiso 1 1 calc R U . . .
H25B H 1.082697 0.442252 0.894797 0.059 Uiso 1 1 calc R U . . .
H25C H 0.825014 0.417258 0.921405 0.059 Uiso 1 1 calc R U . . .
C26 C 1.0355(7) 0.34195(18) 0.8036(3) 0.0461(10) Uani 1 1 d . . . . .
H26A H 1.010819 0.318576 0.747509 0.069 Uiso 1 1 calc R U . . .
H26B H 0.970820 0.321932 0.855977 0.069 Uiso 1 1 calc R U . . .
H26C H 1.210983 0.349093 0.817009 0.069 Uiso 1 1 calc R U . . .
C27 C 0.8329(5) 0.43871(13) 0.64177(18) 0.0186(5) Uani 1 1 d . . . . .
H27 H 0.842487 0.478927 0.619998 0.022 Uiso 1 1 calc R U . . .
C28 C 0.6372(5) 0.36280(13) 0.56220(18) 0.0187(5) Uani 1 1 d . . . . .
H28 H 0.676398 0.327699 0.599358 0.022 Uiso 1 1 calc R U . . .
C29 C 0.5616(5) 0.34693(14) 0.4632(2) 0.0231(6) Uani 1 1 d . . . . .
H29A H 0.709301 0.345250 0.427564 0.028 Uiso 1 1 calc R U . . .
H29B H 0.487093 0.308580 0.461997 0.028 Uiso 1 1 calc R U . . .
C30 C 0.3158(5) 0.37386(13) 0.32232(19) 0.0208(6) Uani 1 1 d . . . . .
C31 C 0.1425(5) 0.33176(13) 0.3043(2) 0.0224(6) Uani 1 1 d . . . . .
H31 H 0.069826 0.313085 0.353671 0.027 Uiso 1 1 calc R U . . .
C32 C 0.0766(5) 0.31722(14) 0.2124(2) 0.0243(6) Uani 1 1 d . . . . .
C33 C -0.1107(6) 0.27173(16) 0.1905(2) 0.0322(7) Uani 1 1 d . . . . .
C34 C 0.1856(5) 0.34403(14) 0.1399(2) 0.0246(6) Uani 1 1 d . . . . .
H34 H 0.139490 0.334168 0.077327 0.030 Uiso 1 1 calc R U . . .
C35 C 0.3617(5) 0.38514(14) 0.1603(2) 0.0241(6) Uani 1 1 d . . . . .
C36 C 0.4844(6) 0.41310(16) 0.0832(2) 0.0304(7) Uani 1 1 d . . . . .
C37 C 0.4291(5) 0.40051(14) 0.2518(2) 0.0233(6) Uani 1 1 d . . . . .
H37 H 0.550456 0.428763 0.265379 0.028 Uiso 1 1 calc R U . . .


_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 1.668(3) . ?
N1 C1 1.342(4) . ?
N1 C10 1.442(4) . ?
N1 C9 1.476(4) . ?
O1 C1 1.337(4) . ?
O1 C2 1.457(4) . ?
O2 C3 1.414(4) . ?
O2 C4 1.426(4) . ?
O3 C7 1.411(4) . ?
O3 C4 1.429(4) . ?
O4 C7 1.403(4) . ?
O4 C8 1.430(4) . ?
F1 C13 1.333(4) . ?
F2 C13 1.325(4) . ?
F3 C13 1.324(4) . ?
F4 C16 1.341(4) . ?
F5 C16 1.332(4) . ?
F6 C16 1.320(4) . ?
C2 C8 1.502(5) . ?
C2 C3 1.520(4) . ?
C2 H2 1.0000 . ?
C3 C7 1.542(4) . ?
C3 H3 1.0000 . ?
C4 C6 1.501(4) . ?
C4 C5 1.519(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7 1.0000 . ?
C8 C9 1.510(4) . ?
C8 H8 1.0000 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.381(5) . ?
C10 C17 1.389(4) . ?
C11 C12 1.394(4) . ?
C11 H11 0.9500 . ?
C12 C14 1.382(4) . ?
C12 C13 1.501(5) . ?
C14 C15 1.394(5) . ?
C14 H14 0.9500 . ?
C15 C17 1.382(4) . ?
C15 C16 1.507(4) . ?
C17 H17 0.9500 . ?
S2 C21 1.663(3) . ?
N2 C21 1.341(4) . ?
N2 C30 1.438(3) . ?
N2 C29 1.473(4) . ?
O5 C21 1.333(3) . ?
O5 C22 1.452(3) . ?
O6 C23 1.420(3) . ?
O6 C24 1.433(3) . ?
O7 C27 1.401(3) . ?
O7 C24 1.443(3) . ?
O8 C28 1.429(3) . ?
O8 C27 1.431(3) . ?
F7 C33 1.323(4) . ?
F8 C33 1.314(4) . ?
F9 C33 1.335(4) . ?
F10 C36 1.342(4) . ?
F11 C36 1.316(4) . ?
F12 C36 1.329(4) . ?
C22 C28 1.508(4) . ?
C22 C23 1.511(4) . ?
C22 H22 1.0000 . ?
C23 C27 1.531(4) . ?
C23 H23 1.0000 . ?
C24 C25 1.505(5) . ?
C24 C26 1.506(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27 1.0000 . ?
C28 C29 1.507(4) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C37 1.382(4) . ?
C30 C31 1.383(4) . ?
C31 C32 1.393(4) . ?
C31 H31 0.9500 . ?
C32 C34 1.393(5) . ?
C32 C33 1.499(5) . ?
C34 C35 1.382(5) . ?
C34 H34 0.9500 . ?
C35 C37 1.393(4) . ?
C35 C36 1.495(4) . ?
C37 H37 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 N1 C10 119.6(3) . . ?
C1 N1 C9 124.5(3) . . ?
C10 N1 C9 115.8(3) . . ?
C1 O1 C2 122.9(2) . . ?
C3 O2 C4 106.6(2) . . ?
C7 O3 C4 108.8(2) . . ?
C7 O4 C8 107.4(2) . . ?
O1 C1 N1 119.3(3) . . ?
O1 C1 S1 116.1(2) . . ?
N1 C1 S1 124.7(2) . . ?
O1 C2 C8 110.5(3) . . ?
O1 C2 C3 103.2(2) . . ?
C8 C2 C3 102.6(3) . . ?
O1 C2 H2 113.2 . . ?
C8 C2 H2 113.2 . . ?
C3 C2 H2 113.2 . . ?
O2 C3 C2 109.6(2) . . ?
O2 C3 C7 104.3(2) . . ?
C2 C3 C7 102.1(2) . . ?
O2 C3 H3 113.3 . . ?
C2 C3 H3 113.3 . . ?
C7 C3 H3 113.3 . . ?
O2 C4 O3 104.3(2) . . ?
O2 C4 C6 109.2(2) . . ?
O3 C4 C6 109.6(3) . . ?
O2 C4 C5 111.3(3) . . ?
O3 C4 C5 109.8(3) . . ?
C6 C4 C5 112.4(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O4 C7 O3 111.2(2) . . ?
O4 C7 C3 107.8(2) . . ?
O3 C7 C3 104.4(2) . . ?
O4 C7 H7 111.1 . . ?
O3 C7 H7 111.1 . . ?
C3 C7 H7 111.1 . . ?
O4 C8 C2 103.2(2) . . ?
O4 C8 C9 110.6(3) . . ?
C2 C8 C9 112.2(3) . . ?
O4 C8 H8 110.2 . . ?
C2 C8 H8 110.2 . . ?
C9 C8 H8 110.2 . . ?
N1 C9 C8 111.1(3) . . ?
N1 C9 H9A 109.4 . . ?
C8 C9 H9A 109.4 . . ?
N1 C9 H9B 109.4 . . ?
C8 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
C11 C10 C17 121.3(3) . . ?
C11 C10 N1 119.9(3) . . ?
C17 C10 N1 118.7(3) . . ?
C10 C11 C12 118.9(3) . . ?
C10 C11 H11 120.5 . . ?
C12 C11 H11 120.5 . . ?
C14 C12 C11 120.8(3) . . ?
C14 C12 C13 120.0(3) . . ?
C11 C12 C13 119.2(3) . . ?
F3 C13 F2 107.8(3) . . ?
F3 C13 F1 107.2(3) . . ?
F2 C13 F1 105.4(3) . . ?
F3 C13 C12 112.4(3) . . ?
F2 C13 C12 111.3(3) . . ?
F1 C13 C12 112.2(3) . . ?
C12 C14 C15 119.2(3) . . ?
C12 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
C17 C15 C14 120.9(3) . . ?
C17 C15 C16 120.5(3) . . ?
C14 C15 C16 118.6(3) . . ?
F6 C16 F5 107.5(3) . . ?
F6 C16 F4 107.4(3) . . ?
F5 C16 F4 106.1(3) . . ?
F6 C16 C15 112.6(3) . . ?
F5 C16 C15 111.8(3) . . ?
F4 C16 C15 111.1(3) . . ?
C15 C17 C10 118.9(3) . . ?
C15 C17 H17 120.5 . . ?
C10 C17 H17 120.5 . . ?
C21 N2 C30 119.9(2) . . ?
C21 N2 C29 126.3(2) . . ?
C30 N2 C29 113.8(2) . . ?
C21 O5 C22 120.4(2) . . ?
C23 O6 C24 108.0(2) . . ?
C27 O7 C24 110.3(2) . . ?
C28 O8 C27 109.9(2) . . ?
O5 C21 N2 118.0(2) . . ?
O5 C21 S2 118.1(2) . . ?
N2 C21 S2 123.9(2) . . ?
O5 C22 C28 111.7(2) . . ?
O5 C22 C23 103.2(2) . . ?
C28 C22 C23 102.0(2) . . ?
O5 C22 H22 113.0 . . ?
C28 C22 H22 113.0 . . ?
C23 C22 H22 113.0 . . ?
O6 C23 C22 108.4(2) . . ?
O6 C23 C27 103.3(2) . . ?
C22 C23 C27 102.9(2) . . ?
O6 C23 H23 113.7 . . ?
C22 C23 H23 113.7 . . ?
C27 C23 H23 113.7 . . ?
O6 C24 O7 105.4(2) . . ?
O6 C24 C25 110.3(3) . . ?
O7 C24 C25 108.7(3) . . ?
O6 C24 C26 109.4(3) . . ?
O7 C24 C26 108.2(3) . . ?
C25 C24 C26 114.4(3) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O7 C27 O8 112.1(2) . . ?
O7 C27 C23 104.3(2) . . ?
O8 C27 C23 106.1(2) . . ?
O7 C27 H27 111.3 . . ?
O8 C27 H27 111.3 . . ?
C23 C27 H27 111.3 . . ?
O8 C28 C29 110.7(2) . . ?
O8 C28 C22 104.5(2) . . ?
C29 C28 C22 112.2(2) . . ?
O8 C28 H28 109.8 . . ?
C29 C28 H28 109.8 . . ?
C22 C28 H28 109.8 . . ?
N2 C29 C28 112.8(2) . . ?
N2 C29 H29A 109.0 . . ?
C28 C29 H29A 109.0 . . ?
N2 C29 H29B 109.0 . . ?
C28 C29 H29B 109.0 . . ?
H29A C29 H29B 107.8 . . ?
C37 C30 C31 121.7(3) . . ?
C37 C30 N2 120.3(3) . . ?
C31 C30 N2 117.9(3) . . ?
C30 C31 C32 118.8(3) . . ?
C30 C31 H31 120.6 . . ?
C32 C31 H31 120.6 . . ?
C34 C32 C31 120.6(3) . . ?
C34 C32 C33 119.3(3) . . ?
C31 C32 C33 120.1(3) . . ?
F8 C33 F7 108.6(3) . . ?
F8 C33 F9 105.4(3) . . ?
F7 C33 F9 104.6(3) . . ?
F8 C33 C32 112.7(3) . . ?
F7 C33 C32 112.4(3) . . ?
F9 C33 C32 112.4(3) . . ?
C35 C34 C32 119.2(3) . . ?
C35 C34 H34 120.4 . . ?
C32 C34 H34 120.4 . . ?
C34 C35 C37 121.0(3) . . ?
C34 C35 C36 119.6(3) . . ?
C37 C35 C36 119.4(3) . . ?
F11 C36 F12 107.6(3) . . ?
F11 C36 F10 105.9(3) . . ?
F12 C36 F10 105.7(3) . . ?
F11 C36 C35 112.8(3) . . ?
F12 C36 C35 112.3(2) . . ?
F10 C36 C35 112.1(3) . . ?
C30 C37 C35 118.7(3) . . ?
C30 C37 H37 120.7 . . ?
C35 C37 H37 120.7 . . ?

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
C2 O1 C1 N1 -1.3(4) . . . . ?
C2 O1 C1 S1 179.1(2) . . . . ?
C10 N1 C1 O1 168.3(3) . . . . ?
C9 N1 C1 O1 -9.3(5) . . . . ?
C10 N1 C1 S1 -12.1(4) . . . . ?
C9 N1 C1 S1 170.2(3) . . . . ?
C1 O1 C2 C8 31.3(4) . . . . ?
C1 O1 C2 C3 140.4(3) . . . . ?
C4 O2 C3 C2 136.3(2) . . . . ?
C4 O2 C3 C7 27.6(3) . . . . ?
O1 C2 C3 O2 162.6(2) . . . . ?
C8 C2 C3 O2 -82.5(3) . . . . ?
O1 C2 C3 C7 -87.3(3) . . . . ?
C8 C2 C3 C7 27.6(3) . . . . ?
C3 O2 C4 O3 -35.2(3) . . . . ?
C3 O2 C4 C6 -152.2(2) . . . . ?
C3 O2 C4 C5 83.1(3) . . . . ?
C7 O3 C4 O2 28.8(3) . . . . ?
C7 O3 C4 C6 145.5(2) . . . . ?
C7 O3 C4 C5 -90.5(3) . . . . ?
C8 O4 C7 O3 93.6(3) . . . . ?
C8 O4 C7 C3 -20.3(3) . . . . ?
C4 O3 C7 O4 -127.6(3) . . . . ?
C4 O3 C7 C3 -11.6(3) . . . . ?
O2 C3 C7 O4 108.5(3) . . . . ?
C2 C3 C7 O4 -5.6(3) . . . . ?
O2 C3 C7 O3 -9.8(3) . . . . ?
C2 C3 C7 O3 -124.0(2) . . . . ?
C7 O4 C8 C2 38.3(3) . . . . ?
C7 O4 C8 C9 158.6(3) . . . . ?
O1 C2 C8 O4 68.8(3) . . . . ?
C3 C2 C8 O4 -40.6(3) . . . . ?
O1 C2 C8 C9 -50.3(4) . . . . ?
C3 C2 C8 C9 -159.7(3) . . . . ?
C1 N1 C9 C8 -11.7(6) . . . . ?
C10 N1 C9 C8 170.6(3) . . . . ?
O4 C8 C9 N1 -73.6(4) . . . . ?
C2 C8 C9 N1 41.1(5) . . . . ?
C1 N1 C10 C11 113.9(4) . . . . ?
C9 N1 C10 C11 -68.3(4) . . . . ?
C1 N1 C10 C17 -69.7(4) . . . . ?
C9 N1 C10 C17 108.1(4) . . . . ?
C17 C10 C11 C12 1.4(5) . . . . ?
N1 C10 C11 C12 177.7(3) . . . . ?
C10 C11 C12 C14 -0.4(5) . . . . ?
C10 C11 C12 C13 -179.4(3) . . . . ?
C14 C12 C13 F3 10.7(5) . . . . ?
C11 C12 C13 F3 -170.2(3) . . . . ?
C14 C12 C13 F2 -110.4(4) . . . . ?
C11 C12 C13 F2 68.7(4) . . . . ?
C14 C12 C13 F1 131.8(3) . . . . ?
C11 C12 C13 F1 -49.2(4) . . . . ?
C11 C12 C14 C15 -0.5(5) . . . . ?
C13 C12 C14 C15 178.5(3) . . . . ?
C12 C14 C15 C17 0.4(5) . . . . ?
C12 C14 C15 C16 -176.7(3) . . . . ?
C17 C15 C16 F6 26.4(4) . . . . ?
C14 C15 C16 F6 -156.4(3) . . . . ?
C17 C15 C16 F5 147.5(3) . . . . ?
C14 C15 C16 F5 -35.3(4) . . . . ?
C17 C15 C16 F4 -94.1(3) . . . . ?
C14 C15 C16 F4 83.1(4) . . . . ?
C14 C15 C17 C10 0.5(5) . . . . ?
C16 C15 C17 C10 177.7(3) . . . . ?
C11 C10 C17 C15 -1.5(5) . . . . ?
N1 C10 C17 C15 -177.8(3) . . . . ?
C22 O5 C21 N2 -18.9(4) . . . . ?
C22 O5 C21 S2 161.86(19) . . . . ?
C30 N2 C21 O5 175.9(2) . . . . ?
C29 N2 C21 O5 -4.6(4) . . . . ?
C30 N2 C21 S2 -4.9(4) . . . . ?
C29 N2 C21 S2 174.6(2) . . . . ?
C21 O5 C22 C28 45.6(3) . . . . ?
C21 O5 C22 C23 154.5(2) . . . . ?
C24 O6 C23 C22 138.4(2) . . . . ?
C24 O6 C23 C27 29.7(3) . . . . ?
O5 C22 C23 O6 169.86(19) . . . . ?
C28 C22 C23 O6 -74.2(2) . . . . ?
O5 C22 C23 C27 -81.2(2) . . . . ?
C28 C22 C23 C27 34.8(3) . . . . ?
C23 O6 C24 O7 -22.1(3) . . . . ?
C23 O6 C24 C25 95.0(3) . . . . ?
C23 O6 C24 C26 -138.3(3) . . . . ?
C27 O7 C24 O6 4.4(3) . . . . ?
C27 O7 C24 C25 -113.8(3) . . . . ?
C27 O7 C24 C26 121.4(3) . . . . ?
C24 O7 C27 O8 -101.0(3) . . . . ?
C24 O7 C27 C23 13.4(3) . . . . ?
C28 O8 C27 O7 110.0(2) . . . . ?
C28 O8 C27 C23 -3.2(3) . . . . ?
O6 C23 C27 O7 -26.2(3) . . . . ?
C22 C23 C27 O7 -138.9(2) . . . . ?
O6 C23 C27 O8 92.4(2) . . . . ?
C22 C23 C27 O8 -20.4(3) . . . . ?
C27 O8 C28 C29 146.7(2) . . . . ?
C27 O8 C28 C22 25.7(3) . . . . ?
O5 C22 C28 O8 72.1(3) . . . . ?
C23 C22 C28 O8 -37.5(3) . . . . ?
O5 C22 C28 C29 -47.9(3) . . . . ?
C23 C22 C28 C29 -157.6(2) . . . . ?
C21 N2 C29 C28 -1.1(4) . . . . ?
C30 N2 C29 C28 178.4(2) . . . . ?
O8 C28 C29 N2 -89.0(3) . . . . ?
C22 C28 C29 N2 27.4(4) . . . . ?
C21 N2 C30 C37 82.0(3) . . . . ?
C29 N2 C30 C37 -97.6(3) . . . . ?
C21 N2 C30 C31 -101.2(3) . . . . ?
C29 N2 C30 C31 79.2(3) . . . . ?
C37 C30 C31 C32 -1.8(4) . . . . ?
N2 C30 C31 C32 -178.6(3) . . . . ?
C30 C31 C32 C34 0.9(4) . . . . ?
C30 C31 C32 C33 180.0(3) . . . . ?
C34 C32 C33 F8 80.3(4) . . . . ?
C31 C32 C33 F8 -98.8(4) . . . . ?
C34 C32 C33 F7 -156.5(3) . . . . ?
C31 C32 C33 F7 24.4(5) . . . . ?
C34 C32 C33 F9 -38.8(4) . . . . ?
C31 C32 C33 F9 142.1(3) . . . . ?
C31 C32 C34 C35 0.4(5) . . . . ?
C33 C32 C34 C35 -178.7(3) . . . . ?
C32 C34 C35 C37 -0.8(5) . . . . ?
C32 C34 C35 C36 178.5(3) . . . . ?
C34 C35 C36 F11 101.1(4) . . . . ?
C37 C35 C36 F11 -79.7(4) . . . . ?
C34 C35 C36 F12 -137.2(3) . . . . ?
C37 C35 C36 F12 42.1(4) . . . . ?
C34 C35 C36 F10 -18.3(4) . . . . ?
C37 C35 C36 F10 160.9(3) . . . . ?
C31 C30 C37 C35 1.4(5) . . . . ?
N2 C30 C37 C35 178.1(3) . . . . ?
C34 C35 C37 C30 -0.1(5) . . . . ?
C36 C35 C37 C30 -179.3(3) . . . . ?

_refine_diff_density_max         0.473
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.042

