# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_P21c_a
_database_code_depnum_ccdc_archive 'CCDC 2181185'
loop_
_audit_author_name
_audit_author_address
'Cristina Femoni'
;ALMA MATER STUDIORUM  University of Bologna
Italy
;
_audit_update_record             
;
2022-06-22 deposited with the CCDC.	2022-08-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H22 F3 N O8 S'
_chemical_formula_weight         445.40

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'
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'

_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                   8.9554(8)
_cell_length_b                   21.609(2)
_cell_length_c                   10.7441(11)
_cell_angle_alpha                90
_cell_angle_beta                 101.285(3)
_cell_angle_gamma                90
_cell_volume                     2039.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9993
_cell_measurement_theta_min      2.319
_cell_measurement_theta_max      30.606

_exptl_crystal_description       PRISMATIC
_exptl_crystal_colour            'PALE COLOUR'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_F_000             928
_exptl_transmission_factor_min   0.450
_exptl_transmission_factor_max   0.750
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.228
_shelx_estimated_absorpt_T_min   0.956
_shelx_estimated_absorpt_T_max   0.973
_exptl_absorpt_correction_type   'EMPIRICAL SADABS'
_exptl_absorpt_correction_T_min  0.960
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CMOS AREA DETECTOR'
_diffrn_measurement_method       'OMEGA SCANS'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23362
_diffrn_reflns_av_unetI/netI     0.0454
_diffrn_reflns_av_R_equivalents  0.0701
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.150
_diffrn_reflns_theta_max         24.994
_diffrn_reflns_theta_full        24.994
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measured_fraction_theta_full 0.946
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_Laue_measured_fraction_full 0.946
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_point_group_measured_fraction_full 0.946
_reflns_number_total             3398
_reflns_number_gt                2779
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0001P)²+7.0199P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_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         3398
_refine_ls_number_parameters     266
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1063
_refine_ls_R_factor_gt           0.0915
_refine_ls_wR_factor_ref         0.1906
_refine_ls_wR_factor_gt          0.1852
_refine_ls_goodness_of_fit_ref   1.231
_refine_ls_restrained_S_all      1.231
_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
C1 C 0.9183(6) 0.1925(3) 0.8766(5) 0.0540(15) Uani 1 1 d . . . . .
H1A H 0.8748 0.2333 0.8687 0.081 Uiso 1 1 calc R U . . .
H1B H 1.0168 0.1936 0.8539 0.081 Uiso 1 1 calc R U . . .
H1C H 0.9285 0.1785 0.9626 0.081 Uiso 1 1 calc R U . . .
C2 C 0.8820(9) 0.0850(3) 0.7898(7) 0.081(2) Uani 1 1 d . . . . .
H2A H 0.8939 0.0674 0.8733 0.122 Uiso 1 1 calc R U . . .
H2B H 0.9793 0.0868 0.7651 0.122 Uiso 1 1 calc R U . . .
H2C H 0.8140 0.0597 0.7307 0.122 Uiso 1 1 calc R U . . .
C3 C 0.8173(7) 0.1493(3) 0.7903(5) 0.0475(14) Uani 1 1 d . . . . .
O4 O 0.6735(4) 0.14240(17) 0.8295(3) 0.0499(10) Uani 1 1 d . . . . .
C5 C 0.5657(6) 0.1848(2) 0.7978(4) 0.0386(12) Uani 1 1 d . . . . .
O6 O 0.4500(4) 0.18113(19) 0.8375(3) 0.0546(10) Uani 1 1 d . . . . .
C7 C 0.5933(5) 0.2352(2) 0.7087(4) 0.0309(10) Uani 1 1 d . . . . .
H7 H 0.6520 0.2676 0.7604 0.037 Uiso 1 1 calc R U . . .
C8 C 0.6896(6) 0.2124(2) 0.6163(4) 0.0395(12) Uani 1 1 d . . . . .
O9 O 0.6759(5) 0.23011(19) 0.5097(3) 0.0584(11) Uani 1 1 d . . . . .
O10 O 0.7938(4) 0.16976(18) 0.6605(3) 0.0537(10) Uani 1 1 d . . . . .
C11 C 0.4463(5) 0.2651(2) 0.6393(4) 0.0361(11) Uani 1 1 d . . . . .
H11 H 0.4696 0.2891 0.5681 0.043 Uiso 1 1 calc R U . . .
C12 C 0.3267(6) 0.2163(3) 0.5857(5) 0.0506(14) Uani 1 1 d . . . . .
O13 O 0.3525(6) 0.1705(2) 0.5302(4) 0.0800(15) Uani 1 1 d . . . . .
C14 C 0.1845(7) 0.2348(3) 0.6192(6) 0.0664(18) Uani 1 1 d . . . . .
H14 H 0.0924 0.2142 0.5932 0.080 Uiso 1 1 calc R U . . .
C15 C 0.2023(6) 0.2842(3) 0.6907(6) 0.0617(18) Uani 1 1 d . . . . .
H15 H 0.1236 0.3029 0.7219 0.074 Uiso 1 1 calc R U . . .
C16 C 0.3637(5) 0.3076(2) 0.7172(5) 0.0425(13) Uani 1 1 d . . . . .
H16 H 0.4075 0.3024 0.8076 0.051 Uiso 1 1 calc R U . . .
N17 N 0.3696(5) 0.3749(2) 0.6818(4) 0.0436(11) Uani 1 1 d . . . . .
H17 H 0.4765 0.3853 0.6834 0.052 Uiso 1 1 calc R U . . .
C18 C 0.2817(6) 0.3888(3) 0.5498(5) 0.0500(14) Uani 1 1 d . . . . .
H18A H 0.2938 0.3546 0.4940 0.060 Uiso 1 1 calc R U . . .
H18B H 0.1743 0.3924 0.5521 0.060 Uiso 1 1 calc R U . . .
C19 C 0.3344(8) 0.4472(3) 0.4975(7) 0.083(2) Uani 1 1 d . . . . .
H19A H 0.3234 0.4811 0.5529 0.125 Uiso 1 1 calc R U . . .
H19B H 0.2741 0.4550 0.4148 0.125 Uiso 1 1 calc R U . . .
H19C H 0.4395 0.4432 0.4914 0.125 Uiso 1 1 calc R U . . .
C20 C 0.3151(8) 0.4155(3) 0.7788(6) 0.0672(18) Uani 1 1 d . . . . .
H20A H 0.2482 0.4472 0.7346 0.081 Uiso 1 1 calc R U . . .
H20B H 0.2562 0.3905 0.8266 0.081 Uiso 1 1 calc R U . . .
S20 S 0.83401(15) 0.39475(7) 0.71268(14) 0.0482(4) Uani 1 1 d . . . . .
C21 C 0.4360(10) 0.4448(5) 0.8655(9) 0.132(4) Uani 1 1 d . . . . .
H21A H 0.5143 0.4150 0.8956 0.198 Uiso 1 1 calc R U . . .
H21B H 0.3974 0.4612 0.9360 0.198 Uiso 1 1 calc R U . . .
H21C H 0.4775 0.4778 0.8230 0.198 Uiso 1 1 calc R U . . .
O21 O 0.8838(6) 0.3349(2) 0.7523(6) 0.0989(18) Uani 1 1 d . . . . .
O22 O 0.6735(5) 0.4007(3) 0.6756(5) 0.0840(15) Uani 1 1 d . . . . .
O23 O 0.9200(5) 0.4231(2) 0.6312(4) 0.0745(13) Uani 1 1 d . . . . .
C24 C 0.8778(7) 0.4409(4) 0.8562(6) 0.0650(18) Uani 1 1 d . . . . .
F25 F 0.8115(6) 0.4210(3) 0.9445(4) 0.1118(17) Uani 1 1 d . . . . .
F26 F 0.8301(7) 0.4979(2) 0.8342(5) 0.1175(18) Uani 1 1 d . . . . .
F27 F 1.0238(5) 0.4435(3) 0.8988(5) 0.139(2) 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 C3 1.491(8) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.505(8) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 O10 1.439(6) . ?
C3 O4 1.439(7) . ?
O4 C5 1.326(6) . ?
C5 O6 1.199(6) . ?
C5 C7 1.502(7) . ?
C7 C8 1.519(6) . ?
C7 C11 1.524(6) . ?
C7 H7 0.9800 . ?
C8 O9 1.191(5) . ?
C8 O10 1.331(6) . ?
C11 C16 1.527(7) . ?
C11 C12 1.533(7) . ?
C11 H11 0.9800 . ?
C12 O13 1.201(7) . ?
C12 C14 1.446(9) . ?
C14 C15 1.306(9) . ?
C14 H14 0.9300 . ?
C15 C16 1.505(8) . ?
C15 H15 0.9300 . ?
C16 N17 1.508(7) . ?
C16 H16 0.9800 . ?
N17 C18 1.511(6) . ?
N17 C20 1.514(7) . ?
N17 H17 0.9800 . ?
C18 C19 1.496(8) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.430(9) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
S20 O21 1.407(5) . ?
S20 O23 1.413(4) . ?
S20 O22 1.421(4) . ?
S20 C24 1.813(7) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C24 F25 1.288(7) . ?
C24 F27 1.299(7) . ?
C24 F26 1.311(8) . ?

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
C3 C1 H1A 109.5 . . ?
C3 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C3 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O10 C3 O4 110.3(4) . . ?
O10 C3 C1 111.4(5) . . ?
O4 C3 C1 110.6(4) . . ?
O10 C3 C2 105.3(4) . . ?
O4 C3 C2 105.8(5) . . ?
C1 C3 C2 113.2(5) . . ?
C5 O4 C3 120.1(4) . . ?
O6 C5 O4 119.9(5) . . ?
O6 C5 C7 122.5(5) . . ?
O4 C5 C7 117.6(4) . . ?
C5 C7 C8 111.5(4) . . ?
C5 C7 C11 112.7(4) . . ?
C8 C7 C11 111.4(4) . . ?
C5 C7 H7 107.0 . . ?
C8 C7 H7 107.0 . . ?
C11 C7 H7 107.0 . . ?
O9 C8 O10 119.9(5) . . ?
O9 C8 C7 124.0(5) . . ?
O10 C8 C7 116.1(4) . . ?
C8 O10 C3 121.2(4) . . ?
C7 C11 C16 116.8(4) . . ?
C7 C11 C12 111.4(4) . . ?
C16 C11 C12 104.0(4) . . ?
C7 C11 H11 108.1 . . ?
C16 C11 H11 108.1 . . ?
C12 C11 H11 108.1 . . ?
O13 C12 C14 128.0(6) . . ?
O13 C12 C11 124.4(5) . . ?
C14 C12 C11 107.5(5) . . ?
C15 C14 C12 111.1(6) . . ?
C15 C14 H14 124.5 . . ?
C12 C14 H14 124.5 . . ?
C14 C15 C16 112.8(5) . . ?
C14 C15 H15 123.6 . . ?
C16 C15 H15 123.6 . . ?
C15 C16 N17 110.9(4) . . ?
C15 C16 C11 104.2(5) . . ?
N17 C16 C11 113.4(4) . . ?
C15 C16 H16 109.4 . . ?
N17 C16 H16 109.4 . . ?
C11 C16 H16 109.4 . . ?
C16 N17 C18 113.0(4) . . ?
C16 N17 C20 110.7(4) . . ?
C18 N17 C20 110.6(4) . . ?
C16 N17 H17 107.4 . . ?
C18 N17 H17 107.4 . . ?
C20 N17 H17 107.4 . . ?
C19 C18 N17 112.0(5) . . ?
C19 C18 H18A 109.2 . . ?
N17 C18 H18A 109.2 . . ?
C19 C18 H18B 109.2 . . ?
N17 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 N17 113.6(6) . . ?
C21 C20 H20A 108.8 . . ?
N17 C20 H20A 108.8 . . ?
C21 C20 H20B 108.8 . . ?
N17 C20 H20B 108.8 . . ?
H20A C20 H20B 107.7 . . ?
O21 S20 O23 114.0(3) . . ?
O21 S20 O22 114.3(3) . . ?
O23 S20 O22 115.5(3) . . ?
O21 S20 C24 104.2(4) . . ?
O23 S20 C24 103.6(3) . . ?
O22 S20 C24 103.1(3) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
F25 C24 F27 109.4(6) . . ?
F25 C24 F26 105.4(6) . . ?
F27 C24 F26 107.0(7) . . ?
F25 C24 S20 112.9(5) . . ?
F27 C24 S20 111.1(5) . . ?
F26 C24 S20 110.8(5) . . ?

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
O10 C3 O4 C5 -42.7(6) . . . . ?
C1 C3 O4 C5 80.9(5) . . . . ?
C2 C3 O4 C5 -156.2(5) . . . . ?
C3 O4 C5 O6 -175.1(5) . . . . ?
C3 O4 C5 C7 6.8(6) . . . . ?
O6 C5 C7 C8 -146.6(5) . . . . ?
O4 C5 C7 C8 31.4(6) . . . . ?
O6 C5 C7 C11 -20.6(6) . . . . ?
O4 C5 C7 C11 157.5(4) . . . . ?
C5 C7 C8 O9 146.4(5) . . . . ?
C11 C7 C8 O9 19.6(7) . . . . ?
C5 C7 C8 O10 -33.3(6) . . . . ?
C11 C7 C8 O10 -160.0(4) . . . . ?
O9 C8 O10 C3 177.5(5) . . . . ?
C7 C8 O10 C3 -2.9(7) . . . . ?
O4 C3 O10 C8 40.6(7) . . . . ?
C1 C3 O10 C8 -82.6(6) . . . . ?
C2 C3 O10 C8 154.4(5) . . . . ?
C5 C7 C11 C16 72.6(5) . . . . ?
C8 C7 C11 C16 -161.2(4) . . . . ?
C5 C7 C11 C12 -46.6(5) . . . . ?
C8 C7 C11 C12 79.5(5) . . . . ?
C7 C11 C12 O13 -44.8(7) . . . . ?
C16 C11 C12 O13 -171.5(5) . . . . ?
C7 C11 C12 C14 132.9(5) . . . . ?
C16 C11 C12 C14 6.2(5) . . . . ?
O13 C12 C14 C15 173.4(6) . . . . ?
C11 C12 C14 C15 -4.2(7) . . . . ?
C12 C14 C15 C16 0.2(7) . . . . ?
C14 C15 C16 N17 126.1(5) . . . . ?
C14 C15 C16 C11 3.9(6) . . . . ?
C7 C11 C16 C15 -129.1(4) . . . . ?
C12 C11 C16 C15 -5.9(5) . . . . ?
C7 C11 C16 N17 110.3(5) . . . . ?
C12 C11 C16 N17 -126.5(4) . . . . ?
C15 C16 N17 C18 -49.8(6) . . . . ?
C11 C16 N17 C18 66.9(5) . . . . ?
C15 C16 N17 C20 74.9(6) . . . . ?
C11 C16 N17 C20 -168.3(4) . . . . ?
C16 N17 C18 C19 -158.3(5) . . . . ?
C20 N17 C18 C19 77.0(6) . . . . ?
C16 N17 C20 C21 102.2(8) . . . . ?
C18 N17 C20 C21 -131.8(7) . . . . ?
O21 S20 C24 F25 -59.0(6) . . . . ?
O23 S20 C24 F25 -178.5(5) . . . . ?
O22 S20 C24 F25 60.7(6) . . . . ?
O21 S20 C24 F27 64.4(6) . . . . ?
O23 S20 C24 F27 -55.2(6) . . . . ?
O22 S20 C24 F27 -175.9(6) . . . . ?
O21 S20 C24 F26 -176.9(5) . . . . ?
O23 S20 C24 F26 63.6(5) . . . . ?
O22 S20 C24 F26 -57.2(6) . . . . ?

_refine_diff_density_max         0.411
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.059



####################################################################### 
# 
# 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_OrtoChir_a
_database_code_depnum_ccdc_archive 'CCDC 2181186'
loop_
_audit_author_name
_audit_author_address
'Cristina Femoni'
;ALMA MATER STUDIORUM  University of Bologna
Italy
;
_audit_update_record             
;
2022-06-22 deposited with the CCDC.	2022-08-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H22 F3 N3 O7 S'
_chemical_formula_weight         457.42

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'
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'

_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'

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

_cell_length_a                   10.2011(18)
_cell_length_b                   12.202(2)
_cell_length_c                   16.775(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2088.0(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    77(2)
_cell_measurement_reflns_used    8649
_cell_measurement_theta_min      2.3345
_cell_measurement_theta_max      30.582

_exptl_crystal_description       PRISMATIC
_exptl_crystal_colour            'PALE ORANGE'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_F_000             952
_exptl_transmission_factor_min   0.950
_exptl_transmission_factor_max   0.970
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.224
_shelx_estimated_absorpt_T_min   0.408
_shelx_estimated_absorpt_T_max   0.746
_exptl_absorpt_correction_type   'EMPIRICAL SADABS'
_exptl_absorpt_correction_T_min  0.960
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      77(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CMOS AREA DETECTOR'
_diffrn_measurement_method       'OMEGA SCANS'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18010
_diffrn_reflns_av_unetI/netI     0.1264
_diffrn_reflns_av_R_equivalents  0.1202
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.064
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.981
_reflns_number_total             3611
_reflns_number_gt                2246
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.731
_reflns_Friedel_fraction_max     0.969
_reflns_Friedel_fraction_full    0.969

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.1039P)²+5.8418P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_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 593 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.30(11)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3611
_refine_ls_number_parameters     364
_refine_ls_number_restraints     280
_refine_ls_R_factor_all          0.1886
_refine_ls_R_factor_gt           0.1399
_refine_ls_wR_factor_ref         0.3109
_refine_ls_wR_factor_gt          0.2854
_refine_ls_goodness_of_fit_ref   1.214
_refine_ls_restrained_S_all      1.212
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.0133(13) 0.7095(11) 0.5433(7) 0.032(3) Uani 1 1 d . . . . .
H1 H 1.1010 0.6748 0.5347 0.039 Uiso 1 1 calc R U . . .
C2 C 1.0086(15) 0.8121(13) 0.4929(9) 0.047(4) Uani 1 1 d . . . . .
C3 C 0.9312(17) 0.7859(12) 0.4218(8) 0.046(4) Uani 1 1 d . . . . .
H3 H 0.9180 0.8337 0.3778 0.056 Uiso 1 1 calc R U . . .
C4 C 0.8839(16) 0.6885(14) 0.4280(8) 0.047(4) Uani 1 1 d . . . . .
H4 H 0.8360 0.6541 0.3864 0.056 Uiso 1 1 calc R U . . .
C5 C 0.9107(14) 0.6339(10) 0.5063(7) 0.033(3) Uani 1 1 d D . . . .
H5 H 0.8294 0.6374 0.5394 0.040 Uiso 1 1 calc R U . . .
O6 O 1.0623(14) 0.8989(10) 0.5090(7) 0.075(4) Uani 1 1 d . . . . .
N7 N 0.9521(10) 0.5169(8) 0.4999(6) 0.033(2) Uani 1 1 d D U . . .
H7 H 0.9776 0.4916 0.5545 0.039 Uiso 1 1 calc R U . A 1
C8 C 1.074(3) 0.505(3) 0.4451(17) 0.035(5) Uani 0.67(6) 1 d D U P B 1
H8A H 1.0507 0.4656 0.3954 0.042 Uiso 0.67(6) 1 calc R U P B 1
H8B H 1.1094 0.5778 0.4307 0.042 Uiso 0.67(6) 1 calc R U P B 1
C9 C 1.175(4) 0.441(3) 0.490(2) 0.047(7) Uani 0.67(6) 1 d D U P B 1
H9A H 1.2534 0.4318 0.4576 0.071 Uiso 0.67(6) 1 calc R U P B 1
H9B H 1.1977 0.4806 0.5394 0.071 Uiso 0.67(6) 1 calc R U P B 1
H9C H 1.1392 0.3689 0.5043 0.071 Uiso 0.67(6) 1 calc R U P B 1
C10 C 0.856(3) 0.438(2) 0.468(2) 0.037(5) Uani 0.67(6) 1 d D U P B 1
H10A H 0.8443 0.4531 0.4105 0.044 Uiso 0.67(6) 1 calc R U P B 1
H10B H 0.7706 0.4520 0.4944 0.044 Uiso 0.67(6) 1 calc R U P B 1
C11 C 0.889(4) 0.320(2) 0.4781(16) 0.043(6) Uani 0.67(6) 1 d D U P B 1
H11A H 0.8192 0.2748 0.4550 0.064 Uiso 0.67(6) 1 calc R U P B 1
H11B H 0.9720 0.3041 0.4508 0.064 Uiso 0.67(6) 1 calc R U P B 1
H11C H 0.8980 0.3030 0.5349 0.064 Uiso 0.67(6) 1 calc R U P B 1
C80 C 1.090(5) 0.499(7) 0.463(4) 0.036(5) Uani 0.33(6) 1 d D U P B 2
H80A H 1.0806 0.4396 0.4230 0.043 Uiso 0.33(6) 1 calc R U P B 2
H80B H 1.1122 0.5662 0.4334 0.043 Uiso 0.33(6) 1 calc R U P B 2
C90 C 1.207(6) 0.470(5) 0.513(3) 0.035(8) Uani 0.33(6) 1 d D U P B 2
H90A H 1.2841 0.4623 0.4791 0.052 Uiso 0.33(6) 1 calc R U P B 2
H90B H 1.2224 0.5292 0.5521 0.052 Uiso 0.33(6) 1 calc R U P B 2
H90C H 1.1906 0.4015 0.5416 0.052 Uiso 0.33(6) 1 calc R U P B 2
C100 C 0.825(5) 0.462(5) 0.472(4) 0.036(5) Uani 0.33(6) 1 d D U P B 2
H10C H 0.7522 0.4835 0.5070 0.043 Uiso 0.33(6) 1 calc R U P B 2
H10D H 0.8045 0.4865 0.4170 0.043 Uiso 0.33(6) 1 calc R U P B 2
C110 C 0.840(7) 0.337(4) 0.473(4) 0.046(9) Uani 0.33(6) 1 d D U P B 2
H11D H 0.7581 0.3033 0.4545 0.068 Uiso 0.33(6) 1 calc R U P B 2
H11E H 0.9116 0.3156 0.4371 0.068 Uiso 0.33(6) 1 calc R U P B 2
H11F H 0.8593 0.3126 0.5270 0.068 Uiso 0.33(6) 1 calc R U P B 2
C12 C 1.0022(13) 0.7376(11) 0.6338(7) 0.031(3) Uani 1 1 d . . . . .
H12 H 1.0612 0.8024 0.6408 0.038 Uiso 1 1 calc R U . . .
C13 C 0.8666(13) 0.7806(11) 0.6556(8) 0.033(3) Uani 1 1 d . U . . .
N14 N 0.8429(12) 0.7819(10) 0.7360(7) 0.045(3) Uani 1 1 d . . . . .
C15 C 0.9167(14) 0.7247(12) 0.7936(8) 0.041(3) Uani 1 1 d . . . . .
N16 N 1.0175(13) 0.6596(10) 0.7649(6) 0.046(3) Uani 1 1 d . . . . .
C17 C 1.0578(14) 0.6535(11) 0.6875(7) 0.030(3) Uani 1 1 d . . . . .
O18 O 0.7912(10) 0.8158(8) 0.6078(5) 0.045(3) Uani 1 1 d . U . . .
C19 C 0.7211(18) 0.8314(14) 0.7649(10) 0.065(5) Uani 1 1 d . . . . .
H19A H 0.7179 0.8264 0.8231 0.097 Uiso 1 1 calc R U . . .
H19B H 0.7180 0.9086 0.7488 0.097 Uiso 1 1 calc R U . . .
H19C H 0.6460 0.7924 0.7420 0.097 Uiso 1 1 calc R U . . .
O20 O 0.8906(13) 0.7314(10) 0.8631(6) 0.075(4) Uani 1 1 d . . . . .
C21 C 1.0837(19) 0.5904(16) 0.8252(9) 0.067(5) Uani 1 1 d . . . . .
H21A H 1.0445 0.6035 0.8776 0.100 Uiso 1 1 calc R U . . .
H21B H 1.0734 0.5130 0.8109 0.100 Uiso 1 1 calc R U . . .
H21C H 1.1772 0.6089 0.8269 0.100 Uiso 1 1 calc R U . . .
O22 O 1.1379(12) 0.5893(10) 0.6658(6) 0.065(4) Uani 1 1 d . . . . .
S100 S 0.2231(5) 0.9593(4) 0.7870(2) 0.0653(14) Uani 1 1 d . U . . .
O101 O 0.175(3) 0.904(3) 0.726(2) 0.096(8) Uani 0.55(2) 1 d . U P C 1
O102 O 0.164(2) 1.006(2) 0.8475(12) 0.061(6) Uani 0.55(2) 1 d . U P C 1
O103 O 0.324(3) 1.037(3) 0.7408(18) 0.122(7) Uani 0.55(2) 1 d . U P C 1
O111 O 0.201(4) 0.969(4) 0.706(2) 0.089(8) Uani 0.45(2) 1 d . U P C 2
O112 O 0.110(3) 0.919(3) 0.8423(18) 0.090(8) Uani 0.45(2) 1 d . U P C 2
O113 O 0.230(4) 1.062(3) 0.826(2) 0.091(8) Uani 0.45(2) 1 d . U P C 2
C104 C 0.361(3) 0.887(2) 0.8184(16) 0.103(5) Uani 1 1 d . U . . .
F105 F 0.459(3) 0.948(3) 0.850(2) 0.121(8) Uani 0.507(17) 1 d . U P D 1
F106 F 0.316(3) 0.811(3) 0.8804(18) 0.123(8) Uani 0.507(17) 1 d . U P D 1
F107 F 0.428(3) 0.824(3) 0.7712(19) 0.117(8) Uani 0.507(17) 1 d . U P D 1
F115 F 0.407(3) 0.889(3) 0.8868(18) 0.109(8) Uani 0.493(17) 1 d . U P D 2
F116 F 0.355(4) 0.783(3) 0.792(2) 0.134(8) Uani 0.493(17) 1 d . U P D 2
F117 F 0.455(3) 0.941(3) 0.7587(19) 0.125(7) Uani 0.493(17) 1 d . U P D 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
C1 C2 1.512(18) . ?
C1 C5 1.527(18) . ?
C1 C12 1.560(16) . ?
C2 O6 1.223(17) . ?
C2 C3 1.46(2) . ?
C3 C4 1.29(2) . ?
C4 C5 1.498(18) . ?
C5 N7 1.492(16) . ?
N7 C10 1.47(3) . ?
N7 C100 1.53(5) . ?
N7 C80 1.55(5) . ?
N7 C8 1.56(3) . ?
C8 C9 1.49(3) . ?
C10 C11 1.49(3) . ?
C80 C90 1.50(5) . ?
C100 C110 1.53(5) . ?
C12 C17 1.479(18) . ?
C12 C13 1.525(18) . ?
C13 O18 1.192(15) . ?
C13 N14 1.369(16) . ?
N14 C15 1.410(18) . ?
N14 C19 1.464(19) . ?
C15 O20 1.199(16) . ?
C15 N16 1.385(18) . ?
N16 C17 1.365(16) . ?
N16 C21 1.480(18) . ?
C17 O22 1.190(15) . ?
S100 O102 1.31(2) . ?
S100 O101 1.33(3) . ?
S100 O111 1.38(3) . ?
S100 O113 1.41(4) . ?
S100 O112 1.56(3) . ?
S100 O103 1.60(3) . ?
S100 C104 1.74(3) . ?
C104 F115 1.24(4) . ?
C104 F107 1.30(4) . ?
C104 F116 1.35(4) . ?
C104 F105 1.36(4) . ?
C104 F106 1.47(4) . ?
C104 F117 1.53(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
C2 C1 C5 104.5(11) . . ?
C2 C1 C12 111.1(11) . . ?
C5 C1 C12 118.6(11) . . ?
O6 C2 C3 127.6(14) . . ?
O6 C2 C1 125.4(14) . . ?
C3 C2 C1 107.0(12) . . ?
C4 C3 C2 109.7(13) . . ?
C3 C4 C5 114.4(13) . . ?
N7 C5 C4 114.5(10) . . ?
N7 C5 C1 114.4(11) . . ?
C4 C5 C1 102.3(11) . . ?
C10 N7 C5 117.4(16) . . ?
C5 N7 C100 102(3) . . ?
C5 N7 C80 115(3) . . ?
C100 N7 C80 125(4) . . ?
C10 N7 C8 105(2) . . ?
C5 N7 C8 111.1(17) . . ?
C9 C8 N7 107(2) . . ?
N7 C10 C11 116(2) . . ?
C90 C80 N7 122(4) . . ?
C110 C100 N7 111(4) . . ?
C17 C12 C13 116.1(11) . . ?
C17 C12 C1 114.4(11) . . ?
C13 C12 C1 112.1(11) . . ?
O18 C13 N14 123.0(12) . . ?
O18 C13 C12 123.2(12) . . ?
N14 C13 C12 113.6(11) . . ?
C13 N14 C15 125.1(11) . . ?
C13 N14 C19 118.7(12) . . ?
C15 N14 C19 115.5(12) . . ?
O20 C15 N16 122.8(14) . . ?
O20 C15 N14 120.9(13) . . ?
N16 C15 N14 116.3(11) . . ?
C17 N16 C15 125.8(11) . . ?
C17 N16 C21 118.8(13) . . ?
C15 N16 C21 115.4(12) . . ?
O22 C17 N16 122.2(12) . . ?
O22 C17 C12 122.3(11) . . ?
N16 C17 C12 115.3(11) . . ?
O102 S100 O101 131(2) . . ?
O111 S100 O113 113(2) . . ?
O111 S100 O112 119(2) . . ?
O113 S100 O112 92(2) . . ?
O102 S100 O103 114.5(18) . . ?
O101 S100 O103 99(2) . . ?
O102 S100 C104 111.1(13) . . ?
O101 S100 C104 106.1(17) . . ?
O111 S100 C104 118.3(19) . . ?
O113 S100 C104 105.2(17) . . ?
O112 S100 C104 105.1(16) . . ?
O103 S100 C104 85.9(16) . . ?
F115 C104 F116 110(3) . . ?
F107 C104 F105 100(3) . . ?
F107 C104 F106 103(3) . . ?
F105 C104 F106 108(3) . . ?
F115 C104 F117 111(3) . . ?
F116 C104 F117 103(3) . . ?
F115 C104 S100 125(2) . . ?
F107 C104 S100 123(2) . . ?
F116 C104 S100 110(2) . . ?
F105 C104 S100 116(2) . . ?
F106 C104 S100 106(2) . . ?
F117 C104 S100 95.1(19) . . ?

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
C5 C1 C2 O6 169.2(15) . . . . ?
C12 C1 C2 O6 40(2) . . . . ?
C5 C1 C2 C3 -12.2(15) . . . . ?
C12 C1 C2 C3 -141.2(12) . . . . ?
O6 C2 C3 C4 -176.2(17) . . . . ?
C1 C2 C3 C4 5.1(18) . . . . ?
C2 C3 C4 C5 4.6(19) . . . . ?
C3 C4 C5 N7 -136.4(14) . . . . ?
C3 C4 C5 C1 -12.1(17) . . . . ?
C2 C1 C5 N7 138.2(11) . . . . ?
C12 C1 C5 N7 -97.4(13) . . . . ?
C2 C1 C5 C4 13.9(14) . . . . ?
C12 C1 C5 C4 138.2(12) . . . . ?
C4 C5 N7 C10 -65(2) . . . . ?
C1 C5 N7 C10 177.3(18) . . . . ?
C4 C5 N7 C100 -69(3) . . . . ?
C1 C5 N7 C100 173(3) . . . . ?
C4 C5 N7 C80 69(3) . . . . ?
C1 C5 N7 C80 -49(3) . . . . ?
C4 C5 N7 C8 55.7(19) . . . . ?
C1 C5 N7 C8 -61.9(18) . . . . ?
C10 N7 C8 C9 -104(3) . . . . ?
C5 N7 C8 C9 128(3) . . . . ?
C5 N7 C10 C11 -168(2) . . . . ?
C8 N7 C10 C11 68(3) . . . . ?
C5 N7 C80 C90 104(7) . . . . ?
C100 N7 C80 C90 -129(7) . . . . ?
C5 N7 C100 C110 -172(4) . . . . ?
C80 N7 C100 C110 56(7) . . . . ?
C2 C1 C12 C17 -156.5(12) . . . . ?
C5 C1 C12 C17 82.4(15) . . . . ?
C2 C1 C12 C13 68.7(14) . . . . ?
C5 C1 C12 C13 -52.4(15) . . . . ?
C17 C12 C13 O18 -152.6(13) . . . . ?
C1 C12 C13 O18 -18.6(18) . . . . ?
C17 C12 C13 N14 31.6(16) . . . . ?
C1 C12 C13 N14 165.5(11) . . . . ?
O18 C13 N14 C15 168.1(14) . . . . ?
C12 C13 N14 C15 -16.1(19) . . . . ?
O18 C13 N14 C19 -2(2) . . . . ?
C12 C13 N14 C19 174.1(13) . . . . ?
C13 N14 C15 O20 178.9(15) . . . . ?
C19 N14 C15 O20 -11(2) . . . . ?
C13 N14 C15 N16 -2(2) . . . . ?
C19 N14 C15 N16 167.7(13) . . . . ?
O20 C15 N16 C17 -175.5(15) . . . . ?
N14 C15 N16 C17 6(2) . . . . ?
O20 C15 N16 C21 5(2) . . . . ?
N14 C15 N16 C21 -173.2(14) . . . . ?
C15 N16 C17 O22 -173.7(15) . . . . ?
C21 N16 C17 O22 5(2) . . . . ?
C15 N16 C17 C12 11(2) . . . . ?
C21 N16 C17 C12 -170.4(13) . . . . ?
C13 C12 C17 O22 155.2(14) . . . . ?
C1 C12 C17 O22 22.3(19) . . . . ?
C13 C12 C17 N16 -29.1(17) . . . . ?
C1 C12 C17 N16 -162.0(12) . . . . ?
O111 S100 C104 F115 165(4) . . . . ?
O113 S100 C104 F115 38(4) . . . . ?
O112 S100 C104 F115 -58(4) . . . . ?
O102 S100 C104 F107 172(3) . . . . ?
O101 S100 C104 F107 25(4) . . . . ?
O103 S100 C104 F107 -73(3) . . . . ?
O111 S100 C104 F116 -61(4) . . . . ?
O113 S100 C104 F116 172(3) . . . . ?
O112 S100 C104 F116 76(3) . . . . ?
O102 S100 C104 F105 -65(3) . . . . ?
O101 S100 C104 F105 149(3) . . . . ?
O103 S100 C104 F105 50(3) . . . . ?
O102 S100 C104 F106 54(3) . . . . ?
O101 S100 C104 F106 -92(3) . . . . ?
O103 S100 C104 F106 169(2) . . . . ?
O111 S100 C104 F117 45(3) . . . . ?
O113 S100 C104 F117 -82(3) . . . . ?
O112 S100 C104 F117 -179(2) . . . . ?

_refine_diff_density_max         0.637
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.095



