# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_exp_2845
_database_code_depnum_ccdc_archive 'CCDC 2275110'
loop_
_audit_author_name
_audit_author_address
'ying zhang'
;east china normal unisversity
China
;
_audit_update_record             
;
2023-06-26 deposited with the CCDC.	2023-10-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C13 H15 F O2'
_chemical_formula_weight         222.25

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'
F F 0.0727 0.0534 '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'

_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                   5.7657(2)
_cell_length_b                   8.4827(4)
_cell_length_c                   12.1582(5)
_cell_angle_alpha                90
_cell_angle_beta                 99.606(4)
_cell_angle_gamma                90
_cell_volume                     586.30(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    571(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_F_000             236
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    0.779
_shelx_estimated_absorpt_T_min   0.783
_shelx_estimated_absorpt_T_max   0.847
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      571(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10142
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_av_R_equivalents  0.0642
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.687
_diffrn_reflns_theta_max         67.066
_diffrn_reflns_theta_full        67.066
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_point_group_measured_fraction_full 0.948
_reflns_number_total             1977
_reflns_number_gt                1796
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.773
_reflns_Friedel_fraction_max     0.892
_reflns_Friedel_fraction_full    0.892

_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+(0.0527P)²+0.0372P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 716 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.0(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1977
_refine_ls_number_parameters     146
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0387
_refine_ls_wR_factor_ref         0.1069
_refine_ls_wR_factor_gt          0.1043
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_restrained_S_all      1.128
_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
F1 F -0.5714(3) -0.6181(2) -0.88376(13) 0.0520(5) Uani 1 1 d . . . . .
O1 O -0.7721(4) -0.3285(3) -0.94486(19) 0.0579(6) Uani 1 1 d . . . . .
H1 H -0.807685 -0.247063 -0.979953 0.087 Uiso 1 1 calc R U . . .
O2 O -0.1270(4) -0.5485(3) -0.94490(18) 0.0588(6) Uani 1 1 d . . . . .
H2 H 0.006183 -0.488173 -0.954872 0.071 Uiso 1 1 d R U . . .
C1 C -1.0226(6) -0.6583(5) -0.3874(3) 0.0586(9) Uani 1 1 d . . . . .
H1A H -1.127287 -0.731261 -0.425050 0.070 Uiso 1 1 calc R U . . .
C2 C -1.0592(6) -0.5990(5) -0.2853(3) 0.0680(10) Uani 1 1 d . . . . .
H2A H -1.189926 -0.631131 -0.255496 0.082 Uiso 1 1 calc R U . . .
C3 C -0.9044(7) -0.4938(5) -0.2284(3) 0.0699(10) Uani 1 1 d . . . . .
H3 H -0.928952 -0.455126 -0.159701 0.084 Uiso 1 1 calc R U . . .
C4 C -0.7129(7) -0.4452(5) -0.2728(3) 0.0658(9) Uani 1 1 d . . . . .
H4 H -0.606746 -0.374407 -0.233595 0.079 Uiso 1 1 calc R U . . .
C5 C -0.6770(6) -0.5006(4) -0.3747(3) 0.0561(8) Uani 1 1 d . . . . .
H5 H -0.548467 -0.464853 -0.404732 0.067 Uiso 1 1 calc R U . . .
C6 C -0.8300(5) -0.6091(4) -0.4334(2) 0.0488(7) Uani 1 1 d . . . . .
C7 C -0.7876(7) -0.6744(5) -0.5410(3) 0.0606(9) Uani 1 1 d . . . . .
H7 H -0.878835 -0.759447 -0.570822 0.073 Uiso 1 1 calc R U . . .
C8 C -0.6299(6) -0.6199(5) -0.5968(2) 0.0609(8) Uani 1 1 d . . . . .
C9 C -0.4708(6) -0.5622(5) -0.6483(3) 0.0620(9) Uani 1 1 d . . . . .
H9 H -0.318996 -0.602112 -0.630153 0.074 Uiso 1 1 calc R U . . .
C10 C -0.5126(5) -0.4356(4) -0.7352(2) 0.0508(7) Uani 1 1 d . . . . .
H10A H -0.422904 -0.343182 -0.706937 0.061 Uiso 1 1 calc R U . . .
H10B H -0.677770 -0.407019 -0.746271 0.061 Uiso 1 1 calc R U . . .
C11 C -0.4484(5) -0.4783(3) -0.8475(2) 0.0422(6) Uani 1 1 d . . . . .
C12 C -0.5261(5) -0.3544(4) -0.9350(3) 0.0529(7) Uani 1 1 d . . . . .
H12A H -0.442393 -0.256772 -0.914497 0.063 Uiso 1 1 calc R U . . .
H12B H -0.489092 -0.388709 -1.006226 0.063 Uiso 1 1 calc R U . . .
C13 C -0.1879(5) -0.5136(4) -0.8390(3) 0.0533(8) Uani 1 1 d . . . . .
H13A H -0.097634 -0.423266 -0.807112 0.064 Uiso 1 1 calc R U . . .
H13B H -0.147086 -0.602580 -0.789472 0.064 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
F1 C11 1.413(3) . ?
O1 C12 1.421(4) . ?
O1 H1 0.8200 . ?
O2 C13 1.421(4) . ?
O2 H2 0.9473 . ?
C1 C2 1.387(5) . ?
C1 C6 1.389(4) . ?
C1 H1A 0.9300 . ?
C2 C3 1.366(6) . ?
C2 H2A 0.9300 . ?
C3 C4 1.370(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.373(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.388(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.478(4) . ?
C7 C8 1.306(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.291(5) . ?
C9 C10 1.497(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.517(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.510(4) . ?
C11 C13 1.518(4) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?

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
C12 O1 H1 109.5 . . ?
C13 O2 H2 109.4 . . ?
C2 C1 C6 120.2(3) . . ?
C2 C1 H1A 119.9 . . ?
C6 C1 H1A 119.9 . . ?
C3 C2 C1 120.4(3) . . ?
C3 C2 H2A 119.8 . . ?
C1 C2 H2A 119.8 . . ?
C2 C3 C4 119.9(4) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C5 120.3(4) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C6 120.9(3) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C5 C6 C1 118.3(3) . . ?
C5 C6 C7 121.3(3) . . ?
C1 C6 C7 120.4(3) . . ?
C8 C7 C6 124.0(4) . . ?
C8 C7 H7 118.0 . . ?
C6 C7 H7 118.0 . . ?
C9 C8 C7 177.5(4) . . ?
C8 C9 C10 124.8(3) . . ?
C8 C9 H9 117.6 . . ?
C10 C9 H9 117.6 . . ?
C9 C10 C11 115.4(3) . . ?
C9 C10 H10A 108.4 . . ?
C11 C10 H10A 108.4 . . ?
C9 C10 H10B 108.4 . . ?
C11 C10 H10B 108.4 . . ?
H10A C10 H10B 107.5 . . ?
F1 C11 C12 106.8(2) . . ?
F1 C11 C10 107.2(2) . . ?
C12 C11 C10 112.3(3) . . ?
F1 C11 C13 107.2(2) . . ?
C12 C11 C13 111.0(2) . . ?
C10 C11 C13 111.9(2) . . ?
O1 C12 C11 110.0(2) . . ?
O1 C12 H12A 109.7 . . ?
C11 C12 H12A 109.7 . . ?
O1 C12 H12B 109.7 . . ?
C11 C12 H12B 109.7 . . ?
H12A C12 H12B 108.2 . . ?
O2 C13 C11 111.8(2) . . ?
O2 C13 H13A 109.3 . . ?
C11 C13 H13A 109.3 . . ?
O2 C13 H13B 109.3 . . ?
C11 C13 H13B 109.3 . . ?
H13A C13 H13B 107.9 . . ?

_refine_diff_density_max         0.114
_refine_diff_density_min         -0.129
_refine_diff_density_rms         0.027

####################################################################### 
# 
# 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_exp_3357
_database_code_depnum_ccdc_archive 'CCDC 2275115'
loop_
_audit_author_name
_audit_author_address
'ying zhang'
;east china normal unisversity
China
;
_audit_update_record             
;
2023-06-26 deposited with the CCDC.	2023-10-23 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         ?
_chemical_formula_sum            'C42 H34 F2 O8 S6'
_chemical_formula_weight         897.05

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'
F F 0.0727 0.0534 '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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'

_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'

_cell_length_a                   9.6128(3)
_cell_length_b                   10.2795(3)
_cell_length_c                   12.5045(3)
_cell_angle_alpha                103.159(2)
_cell_angle_beta                 96.871(2)
_cell_angle_gamma                116.633(3)
_cell_volume                     1040.05(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_F_000             464
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.260
_exptl_absorpt_coefficient_mu    3.562
_shelx_estimated_absorpt_T_min   0.337
_shelx_estimated_absorpt_T_max   0.458
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23484
_diffrn_reflns_av_unetI/netI     0.0557
_diffrn_reflns_av_R_equivalents  0.0751
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.754
_diffrn_reflns_theta_max         67.075
_diffrn_reflns_theta_full        67.075
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.924
_diffrn_reflns_point_group_measured_fraction_full 0.924
_reflns_number_total             6878
_reflns_number_gt                6319
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.856
_reflns_Friedel_fraction_max     0.853
_reflns_Friedel_fraction_full    0.853

_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1087P)²] 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 2587 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.060(16)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6878
_refine_ls_number_parameters     523
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0531
_refine_ls_wR_factor_ref         0.1541
_refine_ls_wR_factor_gt          0.1505
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_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
S4 S 0.94629(14) 0.23878(13) 0.83096(10) 0.0464(3) Uani 1 1 d . . . . .
S5 S 0.75992(15) 0.28058(14) 0.63334(11) 0.0492(3) Uani 1 1 d . . . . .
S2 S 1.24181(17) 0.69181(16) 1.34741(11) 0.0545(4) Uani 1 1 d . . . . .
S3 S 1.06735(14) 0.76098(14) 1.16140(10) 0.0480(3) Uani 1 1 d . . . . .
S6 S 0.3883(3) 0.7189(3) 0.6939(2) 0.0880(6) Uani 1 1 d . . . . .
S1 S 1.6292(3) 0.2581(3) 1.3013(3) 0.1092(9) Uani 1 1 d . . . . .
F1 F 1.3593(4) 0.9340(4) 1.2838(3) 0.0653(9) Uani 1 1 d . . . . .
O8 O 0.5957(5) 0.2089(6) 0.5703(4) 0.0641(11) Uani 1 1 d . . . . .
F2 F 0.6886(5) 0.0294(4) 0.6796(3) 0.0637(9) Uani 1 1 d . . . . .
O5 O 1.0255(5) 0.4021(5) 0.8867(4) 0.0615(11) Uani 1 1 d . . . . .
O6 O 1.0188(6) 0.1733(6) 0.7587(4) 0.0644(11) Uani 1 1 d . . . . .
O1 O 1.1447(7) 0.5305(5) 1.2928(4) 0.0753(14) Uani 1 1 d . . . . .
C9 C 1.2577(7) 0.7792(6) 1.2321(5) 0.0465(12) Uani 1 1 d . . . . .
O3 O 1.0276(6) 0.8513(6) 1.2431(4) 0.0691(12) Uani 1 1 d . . . . .
O7 O 0.8457(6) 0.4419(5) 0.6907(4) 0.0619(11) Uani 1 1 d . . . . .
O4 O 0.9587(5) 0.6000(5) 1.1086(4) 0.0600(10) Uani 1 1 d . . . . .
C27 C 0.8300(8) -0.0146(7) 0.9001(6) 0.0579(14) Uani 1 1 d . . . . .
H27 H 0.808130 -0.071296 0.824716 0.070 Uiso 1 1 calc R U . . .
C33 C 1.0221(8) 0.3405(8) 0.5513(6) 0.0642(16) Uani 1 1 d . . . . .
H33 H 1.066557 0.439849 0.600677 0.077 Uiso 1 1 calc R U . . .
C22 C 0.8973(7) 0.1445(7) 0.9338(5) 0.0470(12) Uani 1 1 d . . . . .
C4 C 1.5805(8) 0.4449(8) 1.2226(6) 0.0631(15) Uani 1 1 d . . . . .
C8 C 1.3267(7) 0.7135(8) 1.1450(5) 0.0586(14) Uani 1 1 d . . . . .
H8A H 1.256456 0.603350 1.113791 0.070 Uiso 1 1 calc R U . . .
H8B H 1.327568 0.756090 1.083179 0.070 Uiso 1 1 calc R U . . .
C10 C 1.1446(8) 0.7588(7) 1.4369(5) 0.0518(13) Uani 1 1 d . . . . .
C23 C 0.9288(9) 0.2312(8) 1.0442(5) 0.0591(15) Uani 1 1 d . . . . .
H23 H 0.970463 0.336798 1.063635 0.071 Uiso 1 1 calc R U . . .
C3 C 1.6532(9) 0.3549(10) 1.2098(8) 0.081(2) Uani 1 1 d . . . . .
H3 H 1.709795 0.349405 1.155149 0.097 Uiso 1 1 calc R U . . .
O2 O 1.4052(6) 0.7554(7) 1.4097(4) 0.0730(13) Uani 1 1 d . . . . .
C1 C 1.4979(10) 0.4268(10) 1.3105(7) 0.0775(19) Uani 1 1 d . . . . .
H1 H 1.439184 0.476531 1.327923 0.093 Uiso 1 1 calc R U . . .
C37 C 0.5555(8) 0.3924(8) 0.8572(5) 0.0612(14) Uani 1 1 d . . . . .
C29 C 0.8009(8) 0.0813(7) 0.4725(5) 0.0567(13) Uani 1 1 d . . . . .
H29 H 0.696028 0.008589 0.467118 0.068 Uiso 1 1 calc R U . . .
C2 C 1.5107(10) 0.3280(9) 1.3699(8) 0.081(2) Uani 1 1 d . . . . .
H2 H 1.467698 0.304987 1.430309 0.097 Uiso 1 1 calc R U . . .
C31 C 1.0423(10) 0.1545(10) 0.4113(6) 0.0740(18) Uani 1 1 d . . . . .
H31 H 1.101709 0.129435 0.365342 0.089 Uiso 1 1 calc R U . . .
C16 C 1.1190(7) 0.8482(6) 1.0560(5) 0.0481(12) Uani 1 1 d . . . . .
C12 C 1.1444(12) 0.9571(9) 1.5775(6) 0.078(2) Uani 1 1 d . . . . .
H12 H 1.195002 1.058524 1.624264 0.094 Uiso 1 1 calc R U . . .
C28 C 0.8687(7) 0.2285(7) 0.5459(5) 0.0488(12) Uani 1 1 d . . . . .
C20 C 1.2443(10) 1.0774(9) 1.0037(7) 0.077(2) Uani 1 1 d . . . . .
H20 H 1.303061 1.183671 1.022612 0.093 Uiso 1 1 calc R U . . .
C25 C 0.8282(9) -0.0001(10) 1.0930(7) 0.0728(19) Uani 1 1 d . . . . .
H25 H 0.802745 -0.049335 1.147421 0.087 Uiso 1 1 calc R U . . .
C32 C 1.1064(9) 0.3010(10) 0.4822(7) 0.0767(19) Uani 1 1 d . . . . .
H32 H 1.208644 0.374951 0.483526 0.092 Uiso 1 1 calc R U . . .
C17 C 1.0751(8) 0.7592(7) 0.9436(5) 0.0570(14) Uani 1 1 d . . . . .
H17 H 1.019305 0.652725 0.923607 0.068 Uiso 1 1 calc R U . . .
C38 C 0.4543(8) 0.4458(8) 0.8472(6) 0.0622(15) Uani 1 1 d . . . . .
H38 H 0.376851 0.420151 0.888299 0.075 Uiso 1 1 calc R U . . .
C7 C 1.4930(8) 0.7454(8) 1.1920(6) 0.0658(16) Uani 1 1 d . . . . .
H7 H 1.567828 0.844259 1.238554 0.079 Uiso 1 1 calc R U . . .
C24 C 0.8976(11) 0.1592(10) 1.1249(6) 0.074(2) Uani 1 1 d . . . . .
H24 H 0.922578 0.216139 1.200706 0.088 Uiso 1 1 calc R U . . .
C5 C 1.5897(9) 0.5440(9) 1.1538(6) 0.0682(17) Uani 1 1 d . . . . .
H5 H 1.634517 0.535334 1.092465 0.082 Uiso 1 1 calc R U . . .
C11 C 1.2253(9) 0.9090(8) 1.5067(6) 0.0619(15) Uani 1 1 d . . . . .
H11 H 1.329901 0.975841 1.506583 0.074 Uiso 1 1 calc R U . . .
C18 C 1.1142(10) 0.8288(10) 0.8618(6) 0.0716(19) Uani 1 1 d . . . . .
H18 H 1.084438 0.769745 0.786094 0.086 Uiso 1 1 calc R U . . .
C30 C 0.8911(10) 0.0438(9) 0.4072(6) 0.0684(17) Uani 1 1 d . . . . .
H30 H 0.849650 -0.056491 0.360409 0.082 Uiso 1 1 calc R U . . .
C35 C 0.6221(7) 0.1858(7) 0.8037(5) 0.0585(14) Uani 1 1 d . . . . .
H35A H 0.519480 0.137420 0.748308 0.070 Uiso 1 1 calc R U . . .
H35B H 0.610682 0.125018 0.854491 0.070 Uiso 1 1 calc R U . . .
C34 C 0.7473(7) 0.1811(6) 0.7416(5) 0.0460(12) Uani 1 1 d . . . . .
C41 C 0.5219(8) 0.6679(7) 0.6391(7) 0.0691(18) Uani 1 1 d . . . . .
H41 H 0.570111 0.698902 0.582523 0.083 Uiso 1 1 calc R U . . .
C36 C 0.6582(7) 0.3434(7) 0.8718(5) 0.0578(13) Uani 1 1 d . . . . .
H36 H 0.756176 0.407636 0.925590 0.069 Uiso 1 1 calc R U . . .
C26 C 0.7972(9) -0.0848(8) 0.9827(7) 0.0678(17) Uani 1 1 d . . . . .
H26 H 0.753561 -0.190628 0.963306 0.081 Uiso 1 1 calc R U . . .
C6 C 1.5395(7) 0.6443(8) 1.1720(5) 0.0626(15) Uani 1 1 d . . . . .
C39 C 0.4532(8) 0.5415(7) 0.7773(6) 0.0590(14) Uani 1 1 d . . . . .
C21 C 1.2028(9) 1.0092(8) 1.0883(6) 0.0656(17) Uani 1 1 d . . . . .
H21 H 1.229808 1.068694 1.163626 0.079 Uiso 1 1 calc R U . . .
C19 C 1.1979(10) 0.9867(11) 0.8926(7) 0.080(2) Uani 1 1 d . . . . .
H19 H 1.223685 1.033060 0.836630 0.096 Uiso 1 1 calc R U . . .
C15 C 0.9888(9) 0.6572(9) 1.4370(6) 0.0707(18) Uani 1 1 d . . . . .
H15 H 0.934846 0.556791 1.388158 0.085 Uiso 1 1 calc R U . . .
C13 C 0.9936(12) 0.8587(12) 1.5794(7) 0.085(2) Uani 1 1 d . . . . .
H13 H 0.941786 0.893021 1.627401 0.102 Uiso 1 1 calc R U . . .
C40 C 0.5438(9) 0.5724(9) 0.6948(6) 0.0697(17) Uani 1 1 d . . . . .
H40 H 0.611682 0.532405 0.679534 0.084 Uiso 1 1 calc R U . . .
C42 C 0.3650(8) 0.6139(9) 0.7837(7) 0.0713(18) Uani 1 1 d . . . . .
H42 H 0.298169 0.606724 0.832657 0.086 Uiso 1 1 calc R U . . .
C14 C 0.9168(11) 0.7093(12) 1.5113(8) 0.091(2) Uani 1 1 d . . . . .
H14 H 0.814585 0.642007 1.515244 0.109 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
S4 O6 1.431(4) . ?
S4 O5 1.442(4) . ?
S4 C22 1.766(5) . ?
S4 C34 1.852(6) . ?
S5 O7 1.427(5) . ?
S5 O8 1.432(5) . ?
S5 C28 1.756(6) . ?
S5 C34 1.858(5) . ?
S2 O1 1.426(5) . ?
S2 O2 1.434(5) . ?
S2 C10 1.754(6) . ?
S2 C9 1.852(5) . ?
S3 O3 1.425(4) . ?
S3 O4 1.433(5) . ?
S3 C16 1.756(6) . ?
S3 C9 1.842(6) . ?
S6 C42 1.695(8) . ?
S6 C41 1.744(8) . ?
S1 C3 1.653(9) . ?
S1 C2 1.799(10) . ?
F1 C9 1.375(7) . ?
F2 C34 1.381(6) . ?
C9 C8 1.524(8) . ?
C27 C26 1.378(10) . ?
C27 C22 1.394(8) . ?
C27 H27 0.9300 . ?
C33 C32 1.368(10) . ?
C33 C28 1.387(8) . ?
C33 H33 0.9300 . ?
C22 C23 1.374(8) . ?
C4 C3 1.381(10) . ?
C4 C1 1.430(10) . ?
C4 C5 1.456(9) . ?
C8 C7 1.492(8) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C10 C11 1.378(9) . ?
C10 C15 1.390(9) . ?
C23 C24 1.367(10) . ?
C23 H23 0.9300 . ?
C3 H3 0.9300 . ?
C1 C2 1.426(11) . ?
C1 H1 0.9300 . ?
C37 C36 1.306(8) . ?
C37 C38 1.321(9) . ?
C29 C30 1.376(9) . ?
C29 C28 1.378(8) . ?
C29 H29 0.9300 . ?
C2 H2 0.9300 . ?
C31 C32 1.366(11) . ?
C31 C30 1.372(11) . ?
C31 H31 0.9300 . ?
C16 C17 1.385(8) . ?
C16 C21 1.405(9) . ?
C12 C13 1.353(13) . ?
C12 C11 1.394(10) . ?
C12 H12 0.9300 . ?
C20 C19 1.374(13) . ?
C20 C21 1.399(10) . ?
C20 H20 0.9300 . ?
C25 C26 1.368(12) . ?
C25 C24 1.394(12) . ?
C25 H25 0.9300 . ?
C32 H32 0.9300 . ?
C17 C18 1.372(10) . ?
C17 H17 0.9300 . ?
C38 C39 1.460(9) . ?
C38 H38 0.9300 . ?
C7 C6 1.291(9) . ?
C7 H7 0.9300 . ?
C24 H24 0.9300 . ?
C5 C6 1.309(10) . ?
C5 H5 0.9300 . ?
C11 H11 0.9300 . ?
C18 C19 1.379(12) . ?
C18 H18 0.9300 . ?
C30 H30 0.9300 . ?
C35 C36 1.506(9) . ?
C35 C34 1.520(8) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C41 C40 1.400(10) . ?
C41 H41 0.9300 . ?
C36 H36 0.9300 . ?
C26 H26 0.9300 . ?
C39 C42 1.354(9) . ?
C39 C40 1.428(10) . ?
C21 H21 0.9300 . ?
C19 H19 0.9300 . ?
C15 C14 1.374(11) . ?
C15 H15 0.9300 . ?
C13 C14 1.366(13) . ?
C13 H13 0.9300 . ?
C40 H40 0.9300 . ?
C42 H42 0.9300 . ?
C14 H14 0.9300 . ?

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
O6 S4 O5 120.5(3) . . ?
O6 S4 C22 109.4(3) . . ?
O5 S4 C22 108.8(3) . . ?
O6 S4 C34 105.8(3) . . ?
O5 S4 C34 107.6(3) . . ?
C22 S4 C34 103.4(3) . . ?
O7 S5 O8 119.7(3) . . ?
O7 S5 C28 110.3(3) . . ?
O8 S5 C28 108.9(3) . . ?
O7 S5 C34 108.1(3) . . ?
O8 S5 C34 103.0(3) . . ?
C28 S5 C34 105.7(3) . . ?
O1 S2 O2 120.3(3) . . ?
O1 S2 C10 110.2(3) . . ?
O2 S2 C10 107.8(3) . . ?
O1 S2 C9 105.6(3) . . ?
O2 S2 C9 104.4(3) . . ?
C10 S2 C9 107.8(3) . . ?
O3 S3 O4 120.6(3) . . ?
O3 S3 C16 108.8(3) . . ?
O4 S3 C16 109.3(3) . . ?
O3 S3 C9 106.9(3) . . ?
O4 S3 C9 106.4(3) . . ?
C16 S3 C9 103.5(3) . . ?
C42 S6 C41 92.9(4) . . ?
C3 S1 C2 95.4(4) . . ?
F1 C9 C8 110.6(5) . . ?
F1 C9 S3 105.5(3) . . ?
C8 C9 S3 110.3(4) . . ?
F1 C9 S2 105.8(3) . . ?
C8 C9 S2 110.3(4) . . ?
S3 C9 S2 114.2(3) . . ?
C26 C27 C22 117.5(6) . . ?
C26 C27 H27 121.3 . . ?
C22 C27 H27 121.3 . . ?
C32 C33 C28 118.3(7) . . ?
C32 C33 H33 120.9 . . ?
C28 C33 H33 120.9 . . ?
C23 C22 C27 122.6(5) . . ?
C23 C22 S4 118.6(5) . . ?
C27 C22 S4 118.7(4) . . ?
C3 C4 C1 111.1(7) . . ?
C3 C4 C5 123.0(7) . . ?
C1 C4 C5 125.9(7) . . ?
C7 C8 C9 113.8(5) . . ?
C7 C8 H8A 108.8 . . ?
C9 C8 H8A 108.8 . . ?
C7 C8 H8B 108.8 . . ?
C9 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
C11 C10 C15 121.8(6) . . ?
C11 C10 S2 119.4(5) . . ?
C15 C10 S2 118.8(5) . . ?
C24 C23 C22 118.7(6) . . ?
C24 C23 H23 120.6 . . ?
C22 C23 H23 120.6 . . ?
C4 C3 S1 113.1(7) . . ?
C4 C3 H3 123.4 . . ?
S1 C3 H3 123.4 . . ?
C2 C1 C4 116.1(8) . . ?
C2 C1 H1 121.9 . . ?
C4 C1 H1 121.9 . . ?
C36 C37 C38 177.5(7) . . ?
C30 C29 C28 118.8(6) . . ?
C30 C29 H29 120.6 . . ?
C28 C29 H29 120.6 . . ?
C1 C2 S1 104.1(7) . . ?
C1 C2 H2 127.9 . . ?
S1 C2 H2 127.9 . . ?
C32 C31 C30 120.6(7) . . ?
C32 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C17 C16 C21 121.2(6) . . ?
C17 C16 S3 120.3(4) . . ?
C21 C16 S3 118.5(5) . . ?
C13 C12 C11 121.1(7) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C29 C28 C33 121.5(6) . . ?
C29 C28 S5 120.5(5) . . ?
C33 C28 S5 118.1(5) . . ?
C19 C20 C21 119.7(7) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C26 C25 C24 120.9(6) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C31 C32 C33 120.9(7) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C18 C17 C16 119.7(6) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C37 C38 C39 125.7(6) . . ?
C37 C38 H38 117.1 . . ?
C39 C38 H38 117.1 . . ?
C6 C7 C8 124.1(7) . . ?
C6 C7 H7 117.9 . . ?
C8 C7 H7 117.9 . . ?
C23 C24 C25 119.6(7) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C6 C5 C4 124.8(7) . . ?
C6 C5 H5 117.6 . . ?
C4 C5 H5 117.6 . . ?
C10 C11 C12 117.6(7) . . ?
C10 C11 H11 121.2 . . ?
C12 C11 H11 121.2 . . ?
C17 C18 C19 119.6(7) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C31 C30 C29 119.9(7) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C36 C35 C34 115.4(5) . . ?
C36 C35 H35A 108.4 . . ?
C34 C35 H35A 108.4 . . ?
C36 C35 H35B 108.4 . . ?
C34 C35 H35B 108.4 . . ?
H35A C35 H35B 107.5 . . ?
F2 C34 C35 106.7(5) . . ?
F2 C34 S4 104.2(4) . . ?
C35 C34 S4 116.6(4) . . ?
F2 C34 S5 104.7(4) . . ?
C35 C34 S5 110.1(4) . . ?
S4 C34 S5 113.4(3) . . ?
C40 C41 S6 108.2(6) . . ?
C40 C41 H41 125.9 . . ?
S6 C41 H41 125.9 . . ?
C37 C36 C35 121.8(6) . . ?
C37 C36 H36 119.1 . . ?
C35 C36 H36 119.1 . . ?
C25 C26 C27 120.6(6) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C7 C6 C5 178.6(8) . . ?
C42 C39 C40 111.2(6) . . ?
C42 C39 C38 123.4(6) . . ?
C40 C39 C38 125.3(6) . . ?
C20 C21 C16 118.0(7) . . ?
C20 C21 H21 121.0 . . ?
C16 C21 H21 121.0 . . ?
C20 C19 C18 121.7(7) . . ?
C20 C19 H19 119.1 . . ?
C18 C19 H19 119.1 . . ?
C14 C15 C10 118.2(7) . . ?
C14 C15 H15 120.9 . . ?
C10 C15 H15 120.9 . . ?
C12 C13 C14 120.4(7) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C41 C40 C39 114.2(7) . . ?
C41 C40 H40 122.9 . . ?
C39 C40 H40 122.9 . . ?
C39 C42 S6 113.4(6) . . ?
C39 C42 H42 123.3 . . ?
S6 C42 H42 123.3 . . ?
C13 C14 C15 120.8(8) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?

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
O3 S3 C9 F1 -49.0(4) . . . . ?
O4 S3 C9 F1 -179.0(3) . . . . ?
C16 S3 C9 F1 65.9(4) . . . . ?
O3 S3 C9 C8 -168.4(4) . . . . ?
O4 S3 C9 C8 61.5(5) . . . . ?
C16 S3 C9 C8 -53.6(5) . . . . ?
O3 S3 C9 S2 66.7(4) . . . . ?
O4 S3 C9 S2 -63.3(4) . . . . ?
C16 S3 C9 S2 -178.4(3) . . . . ?
O1 S2 C9 F1 -176.4(4) . . . . ?
O2 S2 C9 F1 -48.7(4) . . . . ?
C10 S2 C9 F1 65.8(4) . . . . ?
O1 S2 C9 C8 -56.8(5) . . . . ?
O2 S2 C9 C8 71.0(5) . . . . ?
C10 S2 C9 C8 -174.5(4) . . . . ?
O1 S2 C9 S3 68.0(4) . . . . ?
O2 S2 C9 S3 -164.2(3) . . . . ?
C10 S2 C9 S3 -49.7(4) . . . . ?
C26 C27 C22 C23 -1.0(10) . . . . ?
C26 C27 C22 S4 178.2(5) . . . . ?
O6 S4 C22 C23 137.3(5) . . . . ?
O5 S4 C22 C23 3.9(6) . . . . ?
C34 S4 C22 C23 -110.3(5) . . . . ?
O6 S4 C22 C27 -41.9(6) . . . . ?
O5 S4 C22 C27 -175.3(5) . . . . ?
C34 S4 C22 C27 70.5(5) . . . . ?
F1 C9 C8 C7 54.6(6) . . . . ?
S3 C9 C8 C7 170.9(4) . . . . ?
S2 C9 C8 C7 -62.1(6) . . . . ?
O1 S2 C10 C11 173.3(5) . . . . ?
O2 S2 C10 C11 40.3(6) . . . . ?
C9 S2 C10 C11 -71.9(5) . . . . ?
O1 S2 C10 C15 -5.3(6) . . . . ?
O2 S2 C10 C15 -138.3(5) . . . . ?
C9 S2 C10 C15 109.5(5) . . . . ?
C27 C22 C23 C24 2.1(10) . . . . ?
S4 C22 C23 C24 -177.1(5) . . . . ?
C1 C4 C3 S1 -1.9(9) . . . . ?
C5 C4 C3 S1 178.1(6) . . . . ?
C2 S1 C3 C4 0.8(7) . . . . ?
C3 C4 C1 C2 2.5(10) . . . . ?
C5 C4 C1 C2 -177.5(7) . . . . ?
C4 C1 C2 S1 -1.8(9) . . . . ?
C3 S1 C2 C1 0.6(7) . . . . ?
O3 S3 C16 C17 -142.9(5) . . . . ?
O4 S3 C16 C17 -9.4(6) . . . . ?
C9 S3 C16 C17 103.6(5) . . . . ?
O3 S3 C16 C21 35.9(6) . . . . ?
O4 S3 C16 C21 169.5(5) . . . . ?
C9 S3 C16 C21 -77.5(5) . . . . ?
C30 C29 C28 C33 3.0(9) . . . . ?
C30 C29 C28 S5 -178.5(5) . . . . ?
C32 C33 C28 C29 -0.6(10) . . . . ?
C32 C33 C28 S5 -179.1(6) . . . . ?
O7 S5 C28 C29 -172.6(5) . . . . ?
O8 S5 C28 C29 -39.3(5) . . . . ?
C34 S5 C28 C29 70.8(5) . . . . ?
O7 S5 C28 C33 6.0(6) . . . . ?
O8 S5 C28 C33 139.2(5) . . . . ?
C34 S5 C28 C33 -110.7(5) . . . . ?
C30 C31 C32 C33 0.5(12) . . . . ?
C28 C33 C32 C31 -1.2(11) . . . . ?
C21 C16 C17 C18 0.3(10) . . . . ?
S3 C16 C17 C18 179.1(5) . . . . ?
C9 C8 C7 C6 134.8(7) . . . . ?
C22 C23 C24 C25 -2.9(11) . . . . ?
C26 C25 C24 C23 2.8(11) . . . . ?
C3 C4 C5 C6 -171.4(8) . . . . ?
C1 C4 C5 C6 8.6(13) . . . . ?
C15 C10 C11 C12 -0.7(9) . . . . ?
S2 C10 C11 C12 -179.2(5) . . . . ?
C13 C12 C11 C10 1.5(10) . . . . ?
C16 C17 C18 C19 0.5(11) . . . . ?
C32 C31 C30 C29 2.0(11) . . . . ?
C28 C29 C30 C31 -3.7(10) . . . . ?
C36 C35 C34 F2 -176.5(5) . . . . ?
C36 C35 C34 S4 67.5(6) . . . . ?
C36 C35 C34 S5 -63.5(6) . . . . ?
O6 S4 C34 F2 42.0(4) . . . . ?
O5 S4 C34 F2 172.0(3) . . . . ?
C22 S4 C34 F2 -73.0(4) . . . . ?
O6 S4 C34 C35 159.3(4) . . . . ?
O5 S4 C34 C35 -70.7(5) . . . . ?
C22 S4 C34 C35 44.3(5) . . . . ?
O6 S4 C34 S5 -71.3(3) . . . . ?
O5 S4 C34 S5 58.8(4) . . . . ?
C22 S4 C34 S5 173.8(3) . . . . ?
O7 S5 C34 F2 -170.0(3) . . . . ?
O8 S5 C34 F2 62.4(4) . . . . ?
C28 S5 C34 F2 -51.8(4) . . . . ?
O7 S5 C34 C35 75.7(5) . . . . ?
O8 S5 C34 C35 -52.0(5) . . . . ?
C28 S5 C34 C35 -166.2(4) . . . . ?
O7 S5 C34 S4 -57.0(4) . . . . ?
O8 S5 C34 S4 175.4(3) . . . . ?
C28 S5 C34 S4 61.1(4) . . . . ?
C42 S6 C41 C40 -0.8(6) . . . . ?
C34 C35 C36 C37 125.9(6) . . . . ?
C24 C25 C26 C27 -1.7(11) . . . . ?
C22 C27 C26 C25 0.8(10) . . . . ?
C37 C38 C39 C42 -168.8(8) . . . . ?
C37 C38 C39 C40 10.6(12) . . . . ?
C19 C20 C21 C16 2.2(11) . . . . ?
C17 C16 C21 C20 -1.6(10) . . . . ?
S3 C16 C21 C20 179.6(6) . . . . ?
C21 C20 C19 C18 -1.6(13) . . . . ?
C17 C18 C19 C20 0.2(12) . . . . ?
C11 C10 C15 C14 -1.5(10) . . . . ?
S2 C10 C15 C14 177.0(6) . . . . ?
C11 C12 C13 C14 -0.1(12) . . . . ?
S6 C41 C40 C39 0.8(8) . . . . ?
C42 C39 C40 C41 -0.4(9) . . . . ?
C38 C39 C40 C41 -179.9(7) . . . . ?
C40 C39 C42 S6 -0.2(8) . . . . ?
C38 C39 C42 S6 179.3(6) . . . . ?
C41 S6 C42 C39 0.6(6) . . . . ?
C12 C13 C14 C15 -2.1(14) . . . . ?
C10 C15 C14 C13 2.9(13) . . . . ?

_refine_diff_density_max         0.404
_refine_diff_density_min         -0.453
_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_exp_3367
_database_code_depnum_ccdc_archive 'CCDC 2277305'
loop_
_audit_author_name
_audit_author_address
Zhangying
;CCDC
China
;
_audit_update_record             
;
2023-06-27 deposited with the CCDC.	2023-10-23 downloaded from the CCDC.
;
_audit_creation_date             2023-06-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H20 F2 O4 S2'
_chemical_formula_sum            'C24 H20 F2 O4 S2'
_chemical_formula_weight         474.52
_chemical_absolute_configuration unk
_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 0.0181 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'
F F 0.0727 0.0534 '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'
S S 0.3331 0.5567 '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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.1305(2)
_cell_length_b                   10.80990(10)
_cell_length_c                   23.0760(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.4390(10)
_cell_angle_gamma                90
_cell_volume                     2258.43(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16708
_cell_measurement_temperature    297.96(14)
_cell_measurement_theta_max      74.1870
_cell_measurement_theta_min      3.8710
_shelx_estimated_absorpt_T_max   0.558
_shelx_estimated_absorpt_T_min   0.415
_exptl_absorpt_coefficient_mu    2.537
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.13808
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.26
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0811
_diffrn_reflns_av_unetI/netI     0.0523
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            52769
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.048
_diffrn_reflns_theta_max         67.048
_diffrn_reflns_theta_min         3.864
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      297.96(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -24.00  86.00   1.00    1.00    --    0.00  19.00 120.00  110
  2  ω     13.00  55.00   1.00    1.00    --    0.00  77.00 -30.00   42
  3  ω    -16.00  22.00   1.00    1.00    --    0.00  37.00 -90.00   38
  4  ω    -16.00  20.00   1.00    1.00    --    0.00  37.00-120.00   36
  5  ω    -56.00  18.00   1.00    1.00    --    0.00 -37.00 -30.00   74
  6  ω     58.00  88.00   1.00    1.00    --    0.00  37.00-120.00   30
  7  ω     31.00  87.00   1.00    1.00    --    0.00  37.00 -90.00   56
  8  ω    -82.00  18.00   1.00    1.00    --    0.00 -57.00 -60.00  100
  9  ω    -30.00  22.00   1.00    1.00    --    0.00  77.00 150.00   52
 10  ω     36.00  86.00   1.00    1.00    --    0.00  77.00 150.00   50
 11  ω    -30.00   0.00   1.00    1.00    --    0.00  77.00 -30.00   30
 12  ω     63.00  89.00   1.00    2.00    --   95.80  82.00-158.05   26
 13  ω     72.00  98.00   1.00    2.00    --   95.80  56.00 -34.72   26
 14  ω    150.00 176.00   1.00    2.00    --   95.80  82.00-158.05   26
 15  ω    160.00 185.00   1.00    2.00    --   95.80  72.00  53.06   25
 16  ω     67.00  92.00   1.00    2.00    --   95.80  72.00  53.06   25
 17  ω     74.00 185.00   1.00    2.00    --   95.80  53.00-122.78  111
 18  ω     75.00 109.00   1.00    2.00    --   95.80  43.00-161.33   34
 19  ω     63.00  89.00   1.00    2.00    --   95.80  82.00 120.00   26
 20  ω     65.00  91.00   1.00    2.00    --   95.80  76.00 -11.07   26
 21  ω     87.00 126.00   1.00    2.00    --   95.80 -82.00   0.00   39
 22  ω     66.00  92.00   1.00    2.00    --   95.80  77.00-120.00   26
 23  ω     63.00  89.00   1.00    2.00    --   95.80  82.00   0.00   26
 24  ω     72.00 184.00   1.00    2.00    --   95.80  61.00 150.00  112
 25  ω     63.00  88.00   1.00    2.00    --   95.80  82.00 -60.00   25
 26  ω     63.00  89.00   1.00    2.00    --   95.80  82.00 150.00   26
 27  ω     65.00  90.00   1.00    2.00    --   95.80  77.00 -30.00   25
 28  ω    114.00 140.00   1.00    2.00    --   95.80  77.00 -30.00   26
 29  ω     65.00  90.00   1.00    2.00    --   95.80  77.00  30.00   25
 30  ω     65.00  91.00   1.00    2.00    --   95.80  82.00-150.00   26
 31  ω     65.00  91.00   1.00    2.00    --   95.80  77.00-180.00   26
 32  ω    143.00 182.00   1.00    2.00    --   95.80  63.00  39.28   39
 33  ω     69.00 185.00   1.00    2.00    --   95.80  67.00 124.55  116
 34  ω     75.00 104.00   1.00    2.00    --   95.80  45.00 -90.00   29
 35  ω     65.00  91.00   1.00    2.00    --   95.80  77.00 -90.00   26
 36  ω     65.00  90.00   1.00    2.00    --   95.80  77.00 120.00   25
 37  ω    110.00 140.00   1.00    2.00    --   95.80  77.00  60.00   30
 38  ω    140.00 168.00   1.00    2.00    --   95.80  45.00 -90.00   28
 39  ω     71.00  97.00   1.00    2.00    --   95.80  61.00   0.00   26
 40  ω     65.00  91.00   1.00    2.00    --   95.80  77.00  90.00   26
 41  ω     70.00 126.00   1.00    2.00    --   95.80  63.00  39.28   56
 42  ω     63.00  88.00   1.00    2.00    --   95.80  82.00  60.00   25
 43  ω     65.00 104.00   1.00    2.00    --   95.80  77.00  60.00   39
 44  ω     71.00  96.00   1.00    2.00    --   95.80  61.00 -30.00   25
 45  ω     65.00  91.00   1.00    2.00    --   95.80  77.00 150.00   26
 46  ω     64.00  90.00   1.00    2.00    --   95.80  82.00 -90.00   26
 47  ω     75.00 158.00   1.00    2.00    --   95.80  45.00-150.00   83
 48  ω     75.00 108.00   1.00    2.00    --   95.80  45.00 -60.00   33
 49  ω    116.00 146.00   1.00    2.00    --   95.80  45.00 -60.00   30
 50  ω     75.00 101.00   1.00    2.00    --   95.80  45.00 120.00   26
 51  ω     63.00  89.00   1.00    2.00    --   95.80  82.00-180.00   26
 52  ω     76.00 127.00   1.00    2.00    --   95.80  45.00 -30.00   51
 53  ω      8.00 120.00   1.00    2.00    --   95.80 -61.00 150.00  112
 54  ω     65.00  90.00   1.00    2.00    --   95.80  77.00 -60.00   25
 55  ω     75.00 100.00   1.00    2.00    --   95.80  45.00-120.00   25
 56  ω     71.00 173.00   1.00    2.00    --   95.80  61.00  60.00  102
 57  ω      7.00 120.00   1.00    2.00    --   95.80 -61.00 -60.00  113
 58  ω     63.00  88.00   1.00    2.00    --   95.80  82.00-120.00   25
 59  ω    160.00 185.00   1.00    2.00    --   95.80  82.00-120.00   25
 60  ω     63.00  89.00   1.00    2.00    --   95.80  82.00  90.00   26
 61  ω     19.00 128.00   1.00    2.00    --   95.80 -82.00 150.00  109
 62  ω     71.00 110.00   1.00    2.00    --   95.80 -82.00  60.00   39
 63  ω    115.00 185.00   1.00    2.00    --   95.80  82.00-150.00   70
 64  ω     10.00 127.00   1.00    2.00    --   95.80 -82.00 -60.00  117
 65  ω     69.00  95.00   1.00    2.00    --   95.80  70.00 150.26   26
 66  ω    140.00 165.00   1.00    2.00    --   95.80  43.00-161.33   25
 67  ω     75.00 168.00   1.00    2.00    --   95.80  46.00  32.25   93
 68  ω     74.00 183.00   1.00    2.00    --   95.80  49.00   0.17  109
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0093381000
_diffrn_orient_matrix_UB_12      -0.0465977000
_diffrn_orient_matrix_UB_13      -0.0624648000
_diffrn_orient_matrix_UB_21      -0.0432577000
_diffrn_orient_matrix_UB_22      0.1295177000
_diffrn_orient_matrix_UB_23      -0.0242329000
_diffrn_orient_matrix_UB_31      0.1644554000
_diffrn_orient_matrix_UB_32      0.0367936000
_diffrn_orient_matrix_UB_33      0.0062097000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.889
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                7268
_reflns_number_total             8033
_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       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.275
_refine_diff_density_min         -0.170
_refine_diff_density_rms         0.036
_refine_ls_abs_structure_details 
;
 Flack x determined using 3120 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.009(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     579
_refine_ls_number_reflns         8033
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0359
_refine_ls_restrained_S_all      1.034
_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)+(0.0524P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0942
_refine_ls_wR_factor_ref         0.0968
_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.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C34(H34A,H34B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C7(H7), C13(H13), C14(H14), C15(H15),
 C16(H16), C17(H17), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C25(H25),
  C26(H26), C28(H28), C29(H29), C31(H31), C37(H37), C38(H38), C39(H39),
 C40(H40), C41(H41), C43(H43), C44(H44), C45(H45), C46(H46), C47(H47)
2.c Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C48(H48A,H48B,H48C)
;
_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 0.26728(9) 0.74277(7) -0.43272(3) 0.0429(2) Uani 1 1 d . . . . .
S2 S 0.04952(10) 0.61415(8) -0.36244(3) 0.0521(2) Uani 1 1 d . . . . .
F1 F -0.3870(4) 0.5747(3) -0.80790(13) 0.1054(10) Uani 1 1 d . . . . .
F2 F 0.2641(2) 0.50784(16) -0.40716(7) 0.0500(4) Uani 1 1 d . . . . .
O1 O 0.1710(3) 0.8253(2) -0.46805(11) 0.0612(7) Uani 1 1 d . . . . .
O2 O 0.3294(3) 0.7787(2) -0.37516(9) 0.0594(7) Uani 1 1 d . . . . .
O3 O -0.0303(3) 0.7270(3) -0.37193(11) 0.0722(8) Uani 1 1 d . . . . .
O4 O -0.0291(3) 0.4996(3) -0.36316(11) 0.0729(8) Uani 1 1 d . . . . .
C1 C -0.1682(4) 0.5573(3) -0.66707(15) 0.0565(9) Uani 1 1 d . . . . .
H1 H -0.162197 0.510655 -0.632983 0.068 Uiso 1 1 calc R U . . .
C2 C -0.2769(5) 0.5316(4) -0.71261(18) 0.0646(10) Uani 1 1 d . . . . .
H2 H -0.345119 0.468839 -0.709599 0.078 Uiso 1 1 calc R U . . .
C3 C -0.2818(5) 0.6015(4) -0.76276(17) 0.0668(11) Uani 1 1 d . . . . .
C4 C -0.1841(5) 0.6942(4) -0.76897(17) 0.0699(11) Uani 1 1 d . . . . .
H4 H -0.188695 0.738653 -0.803647 0.084 Uiso 1 1 calc R U . . .
C5 C -0.0783(5) 0.7202(3) -0.72244(14) 0.0585(9) Uani 1 1 d . . . . .
H5 H -0.012616 0.784942 -0.725404 0.070 Uiso 1 1 calc R U . . .
C6 C -0.0678(4) 0.6519(3) -0.67142(13) 0.0463(8) Uani 1 1 d . . . . .
C7 C 0.0526(4) 0.6785(3) -0.62384(14) 0.0517(8) Uani 1 1 d . . . . .
H7 H 0.107697 0.749941 -0.627107 0.062 Uiso 1 1 calc R U . . .
C8 C 0.0878(4) 0.6099(3) -0.57761(14) 0.0505(8) Uani 1 1 d . . . . .
C9 C 0.1246(4) 0.5389(3) -0.53246(13) 0.0473(8) Uani 1 1 d . . . . .
C10 C 0.0558(4) 0.5624(3) -0.47714(13) 0.0489(8) Uani 1 1 d . . . . .
H10A H 0.004612 0.487891 -0.467693 0.059 Uiso 1 1 calc R U . . .
H10B H -0.017730 0.627090 -0.485053 0.059 Uiso 1 1 calc R U . . .
C11 C 0.1618(3) 0.5997(3) -0.42398(12) 0.0413(7) Uani 1 1 d . . . . .
C12 C 0.4123(4) 0.6966(3) -0.47085(14) 0.0471(8) Uani 1 1 d . . . . .
C13 C 0.4091(4) 0.7279(4) -0.52917(14) 0.0610(10) Uani 1 1 d . . . . .
H13 H 0.331449 0.773682 -0.548453 0.073 Uiso 1 1 calc R U . . .
C14 C 0.5258(6) 0.6886(5) -0.55820(19) 0.0838(15) Uani 1 1 d . . . . .
H14 H 0.527073 0.708867 -0.597306 0.101 Uiso 1 1 calc R U . . .
C15 C 0.6391(6) 0.6198(6) -0.5288(2) 0.0925(16) Uani 1 1 d . . . . .
H15 H 0.715014 0.592342 -0.548835 0.111 Uiso 1 1 calc R U . . .
C16 C 0.6425(5) 0.5915(5) -0.4717(2) 0.0803(13) Uani 1 1 d . . . . .
H16 H 0.720860 0.546165 -0.452580 0.096 Uiso 1 1 calc R U . . .
C17 C 0.5289(4) 0.6303(4) -0.44180(18) 0.0604(9) Uani 1 1 d . . . . .
H17 H 0.530927 0.611792 -0.402344 0.072 Uiso 1 1 calc R U . . .
C18 C 0.1708(4) 0.6223(4) -0.29672(13) 0.0519(8) Uani 1 1 d . . . . .
C19 C 0.2513(5) 0.5191(4) -0.27619(15) 0.0647(10) Uani 1 1 d . . . . .
H19 H 0.246532 0.445949 -0.297588 0.078 Uiso 1 1 calc R U . . .
C20 C 0.3390(5) 0.5284(5) -0.22279(17) 0.0748(12) Uani 1 1 d . . . . .
H20 H 0.394021 0.460323 -0.208085 0.090 Uiso 1 1 calc R U . . .
C21 C 0.3462(5) 0.6358(5) -0.19121(17) 0.0746(12) Uani 1 1 d . . . . .
H21 H 0.406670 0.640693 -0.155617 0.089 Uiso 1 1 calc R U . . .
C22 C 0.2645(5) 0.7358(4) -0.21199(15) 0.0686(11) Uani 1 1 d . . . . .
H22 H 0.268210 0.807881 -0.189878 0.082 Uiso 1 1 calc R U . . .
C23 C 0.1765(5) 0.7316(4) -0.26529(15) 0.0604(9) Uani 1 1 d . . . . .
H23 H 0.122417 0.800457 -0.279704 0.072 Uiso 1 1 calc R U . . .
C24 C 0.2244(5) 0.4297(4) -0.53516(16) 0.0643(10) Uani 1 1 d . . . . .
H24A H 0.242715 0.417034 -0.574777 0.096 Uiso 1 1 calc R U . . .
H24B H 0.178332 0.357323 -0.521553 0.096 Uiso 1 1 calc R U . . .
H24C H 0.316294 0.444621 -0.510884 0.096 Uiso 1 1 calc R U . . .
S3 S 0.26670(9) 0.48586(6) 0.05995(3) 0.0429(2) Uani 1 1 d . . . . .
S4 S 0.06103(10) 0.34636(8) 0.13205(3) 0.0494(2) Uani 1 1 d . . . . .
F3 F -0.4525(3) 0.3210(3) -0.29620(13) 0.1074(10) Uani 1 1 d . . . . .
F4 F 0.2773(2) 0.24992(15) 0.08484(7) 0.0490(4) Uani 1 1 d . . . . .
O5 O 0.1681(3) 0.5619(2) 0.02179(11) 0.0600(6) Uani 1 1 d . . . . .
O6 O 0.3209(3) 0.5277(2) 0.11737(10) 0.0593(6) Uani 1 1 d . . . . .
O7 O -0.0307(3) 0.4534(3) 0.12227(12) 0.0667(8) Uani 1 1 d . . . . .
O8 O -0.0051(3) 0.2268(3) 0.13260(11) 0.0687(7) Uani 1 1 d . . . . .
C25 C -0.1886(5) 0.2908(3) -0.16722(15) 0.0572(9) Uani 1 1 d . . . . .
H25 H -0.166930 0.237476 -0.135642 0.069 Uiso 1 1 calc R U . . .
C26 C -0.3077(5) 0.2656(4) -0.20833(17) 0.0672(10) Uani 1 1 d . . . . .
H26 H -0.367403 0.197063 -0.204818 0.081 Uiso 1 1 calc R U . . .
C27 C -0.3352(5) 0.3452(4) -0.25464(17) 0.0707(11) Uani 1 1 d . . . . .
C28 C -0.2522(5) 0.4469(4) -0.26151(17) 0.0710(12) Uani 1 1 d . . . . .
H28 H -0.273567 0.498332 -0.293811 0.085 Uiso 1 1 calc R U . . .
C29 C -0.1344(5) 0.4718(4) -0.21882(15) 0.0583(9) Uani 1 1 d . . . . .
H29 H -0.077577 0.542307 -0.221952 0.070 Uiso 1 1 calc R U . . .
C30 C -0.1004(4) 0.3933(3) -0.17165(14) 0.0487(8) Uani 1 1 d . . . . .
C31 C 0.0292(5) 0.4198(3) -0.12813(15) 0.0546(9) Uani 1 1 d . . . . .
H31 H 0.079982 0.493129 -0.132485 0.066 Uiso 1 1 calc R U . . .
C32 C 0.0786(4) 0.3488(3) -0.08402(14) 0.0523(8) Uani 1 1 d . . . . .
C33 C 0.1265(4) 0.2789(3) -0.03971(14) 0.0500(8) Uani 1 1 d . . . . .
C34 C 0.0627(4) 0.2984(3) 0.01697(14) 0.0529(8) Uani 1 1 d . . . . .
H34A H 0.016532 0.221742 0.026820 0.064 Uiso 1 1 calc R U . . .
H34B H -0.014527 0.360285 0.010243 0.064 Uiso 1 1 calc R U . . .
C35 C 0.1699(3) 0.3385(3) 0.06956(13) 0.0419(7) Uani 1 1 d . . . . .
C36 C 0.4184(4) 0.4418(3) 0.02497(13) 0.0424(7) Uani 1 1 d . . . . .
C37 C 0.4162(4) 0.4609(4) -0.03454(14) 0.0539(9) Uani 1 1 d . . . . .
H37 H 0.336857 0.500732 -0.056151 0.065 Uiso 1 1 calc R U . . .
C38 C 0.5333(5) 0.4198(5) -0.06086(17) 0.0731(12) Uani 1 1 d . . . . .
H38 H 0.534261 0.433035 -0.100627 0.088 Uiso 1 1 calc R U . . .
C39 C 0.6508(5) 0.3585(5) -0.02864(19) 0.0754(12) Uani 1 1 d . . . . .
H39 H 0.728544 0.329153 -0.047146 0.090 Uiso 1 1 calc R U . . .
C40 C 0.6524(4) 0.3413(4) 0.03018(18) 0.0681(10) Uani 1 1 d . . . . .
H40 H 0.731207 0.300585 0.051690 0.082 Uiso 1 1 calc R U . . .
C41 C 0.5370(4) 0.3844(4) 0.05739(15) 0.0538(8) Uani 1 1 d . . . . .
H41 H 0.538893 0.374861 0.097538 0.065 Uiso 1 1 calc R U . . .
C42 C 0.1822(4) 0.3640(3) 0.19773(14) 0.0481(8) Uani 1 1 d . . . . .
C43 C 0.2817(5) 0.2714(4) 0.21648(16) 0.0604(10) Uani 1 1 d . . . . .
H43 H 0.290552 0.201881 0.193459 0.073 Uiso 1 1 calc R U . . .
C44 C 0.3672(5) 0.2839(4) 0.26976(16) 0.0671(11) Uani 1 1 d . . . . .
H44 H 0.436109 0.223249 0.282471 0.081 Uiso 1 1 calc R U . . .
C45 C 0.3518(5) 0.3845(5) 0.30413(16) 0.0697(11) Uani 1 1 d . . . . .
H45 H 0.408249 0.391305 0.340533 0.084 Uiso 1 1 calc R U . . .
C46 C 0.2527(6) 0.4756(5) 0.28483(17) 0.0772(13) Uani 1 1 d . . . . .
H46 H 0.242980 0.544186 0.308353 0.093 Uiso 1 1 calc R U . . .
C47 C 0.1669(5) 0.4671(4) 0.23078(16) 0.0640(10) Uani 1 1 d . . . . .
H47 H 0.100983 0.529545 0.217445 0.077 Uiso 1 1 calc R U . . .
C48 C 0.2315(5) 0.1736(4) -0.04430(17) 0.0679(11) Uani 1 1 d . . . . .
H48A H 0.247744 0.163490 -0.084306 0.102 Uiso 1 1 calc R U . . .
H48B H 0.190263 0.098897 -0.030762 0.102 Uiso 1 1 calc R U . . .
H48C H 0.323789 0.190978 -0.020751 0.102 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 O1 1.431(2) . ?
S1 O2 1.429(2) . ?
S1 C11 1.847(3) . ?
S1 C12 1.755(3) . ?
S2 O3 1.424(3) . ?
S2 O4 1.430(3) . ?
S2 C11 1.862(3) . ?
S2 C18 1.761(3) . ?
F1 C3 1.354(4) . ?
F2 C11 1.384(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.377(5) . ?
C1 C6 1.386(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.377(6) . ?
C3 C4 1.361(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.377(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.382(4) . ?
C6 C7 1.477(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.305(5) . ?
C8 C9 1.302(5) . ?
C9 C10 1.515(5) . ?
C9 C24 1.498(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.516(4) . ?
C12 C13 1.384(5) . ?
C12 C17 1.383(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.396(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.379(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.349(7) . ?
C16 H16 0.9300 . ?
C16 C17 1.384(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.385(5) . ?
C18 C23 1.385(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.383(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.368(7) . ?
C21 H21 0.9300 . ?
C21 C22 1.364(7) . ?
C22 H22 0.9300 . ?
C22 C23 1.380(5) . ?
C23 H23 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
S3 O5 1.434(2) . ?
S3 O6 1.427(2) . ?
S3 C35 1.849(3) . ?
S3 C36 1.757(3) . ?
S4 O7 1.429(3) . ?
S4 O8 1.428(3) . ?
S4 C35 1.857(3) . ?
S4 C42 1.767(3) . ?
F3 C27 1.367(5) . ?
F4 C35 1.383(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.374(5) . ?
C25 C30 1.382(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.369(6) . ?
C27 C28 1.357(6) . ?
C28 H28 0.9300 . ?
C28 C29 1.387(6) . ?
C29 H29 0.9300 . ?
C29 C30 1.383(5) . ?
C30 C31 1.478(5) . ?
C31 H31 0.9300 . ?
C31 C32 1.307(5) . ?
C32 C33 1.301(5) . ?
C33 C34 1.514(5) . ?
C33 C48 1.501(5) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.520(4) . ?
C36 C37 1.386(4) . ?
C36 C41 1.382(5) . ?
C37 H37 0.9300 . ?
C37 C38 1.370(6) . ?
C38 H38 0.9300 . ?
C38 C39 1.392(6) . ?
C39 H39 0.9300 . ?
C39 C40 1.368(6) . ?
C40 H40 0.9300 . ?
C40 C41 1.376(5) . ?
C41 H41 0.9300 . ?
C42 C43 1.383(5) . ?
C42 C47 1.367(5) . ?
C43 H43 0.9300 . ?
C43 C44 1.375(5) . ?
C44 H44 0.9300 . ?
C44 C45 1.364(6) . ?
C45 H45 0.9300 . ?
C45 C46 1.372(6) . ?
C46 H46 0.9300 . ?
C46 C47 1.388(6) . ?
C47 H47 0.9300 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?

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
O1 S1 C11 107.07(15) . . ?
O1 S1 C12 109.86(16) . . ?
O2 S1 O1 120.04(17) . . ?
O2 S1 C11 106.03(14) . . ?
O2 S1 C12 108.00(15) . . ?
C12 S1 C11 104.75(15) . . ?
O3 S2 O4 119.61(18) . . ?
O3 S2 C11 106.03(15) . . ?
O3 S2 C18 110.01(18) . . ?
O4 S2 C11 104.09(16) . . ?
O4 S2 C18 108.17(17) . . ?
C18 S2 C11 108.30(15) . . ?
C2 C1 H1 119.6 . . ?
C2 C1 C6 120.8(3) . . ?
C6 C1 H1 119.6 . . ?
C1 C2 H2 120.9 . . ?
C1 C2 C3 118.2(4) . . ?
C3 C2 H2 120.9 . . ?
F1 C3 C2 118.2(4) . . ?
F1 C3 C4 119.0(4) . . ?
C4 C3 C2 122.8(4) . . ?
C3 C4 H4 120.9 . . ?
C3 C4 C5 118.1(4) . . ?
C5 C4 H4 120.9 . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.3(4) . . ?
C6 C5 H5 119.4 . . ?
C1 C6 C7 121.7(3) . . ?
C5 C6 C1 118.8(3) . . ?
C5 C6 C7 119.5(3) . . ?
C6 C7 H7 117.4 . . ?
C8 C7 C6 125.3(3) . . ?
C8 C7 H7 117.4 . . ?
C9 C8 C7 178.3(4) . . ?
C8 C9 C10 118.9(3) . . ?
C8 C9 C24 121.8(3) . . ?
C24 C9 C10 119.2(3) . . ?
C9 C10 H10A 108.3 . . ?
C9 C10 H10B 108.3 . . ?
C9 C10 C11 115.8(3) . . ?
H10A C10 H10B 107.4 . . ?
C11 C10 H10A 108.3 . . ?
C11 C10 H10B 108.3 . . ?
S1 C11 S2 111.05(16) . . ?
F2 C11 S1 106.8(2) . . ?
F2 C11 S2 105.34(18) . . ?
F2 C11 C10 111.9(3) . . ?
C10 C11 S1 114.9(2) . . ?
C10 C11 S2 106.4(2) . . ?
C13 C12 S1 119.7(3) . . ?
C17 C12 S1 119.2(3) . . ?
C17 C12 C13 121.1(3) . . ?
C12 C13 H13 120.9 . . ?
C12 C13 C14 118.1(4) . . ?
C14 C13 H13 120.9 . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.9(4) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 119.2 . . ?
C16 C15 C14 121.6(4) . . ?
C16 C15 H15 119.2 . . ?
C15 C16 H16 120.2 . . ?
C15 C16 C17 119.6(5) . . ?
C17 C16 H16 120.2 . . ?
C12 C17 C16 119.7(4) . . ?
C12 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C19 C18 S2 120.1(3) . . ?
C23 C18 S2 118.1(3) . . ?
C23 C18 C19 121.8(3) . . ?
C18 C19 H19 121.1 . . ?
C20 C19 C18 117.8(4) . . ?
C20 C19 H19 121.1 . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.2(4) . . ?
C21 C20 H20 119.4 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 119.9(4) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 119.4 . . ?
C21 C22 C23 121.1(4) . . ?
C23 C22 H22 119.4 . . ?
C18 C23 H23 120.9 . . ?
C22 C23 C18 118.2(4) . . ?
C22 C23 H23 120.9 . . ?
C9 C24 H24A 109.5 . . ?
C9 C24 H24B 109.5 . . ?
C9 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O5 S3 C35 107.21(14) . . ?
O5 S3 C36 110.06(15) . . ?
O6 S3 O5 120.21(16) . . ?
O6 S3 C35 105.98(14) . . ?
O6 S3 C36 108.28(15) . . ?
C36 S3 C35 103.80(14) . . ?
O7 S4 C35 106.05(15) . . ?
O7 S4 C42 109.70(17) . . ?
O8 S4 O7 119.61(18) . . ?
O8 S4 C35 103.60(16) . . ?
O8 S4 C42 108.00(16) . . ?
C42 S4 C35 109.41(15) . . ?
C26 C25 H25 119.2 . . ?
C26 C25 C30 121.6(4) . . ?
C30 C25 H25 119.2 . . ?
C25 C26 H26 121.2 . . ?
C27 C26 C25 117.6(4) . . ?
C27 C26 H26 121.2 . . ?
F3 C27 C26 118.4(4) . . ?
C28 C27 F3 118.2(4) . . ?
C28 C27 C26 123.5(4) . . ?
C27 C28 H28 121.1 . . ?
C27 C28 C29 117.9(4) . . ?
C29 C28 H28 121.1 . . ?
C28 C29 H29 119.5 . . ?
C30 C29 C28 120.9(4) . . ?
C30 C29 H29 119.5 . . ?
C25 C30 C29 118.5(3) . . ?
C25 C30 C31 121.9(3) . . ?
C29 C30 C31 119.6(3) . . ?
C30 C31 H31 117.3 . . ?
C32 C31 C30 125.5(4) . . ?
C32 C31 H31 117.3 . . ?
C33 C32 C31 179.2(4) . . ?
C32 C33 C34 118.1(3) . . ?
C32 C33 C48 122.6(3) . . ?
C48 C33 C34 119.2(3) . . ?
C33 C34 H34A 108.1 . . ?
C33 C34 H34B 108.1 . . ?
C33 C34 C35 116.7(3) . . ?
H34A C34 H34B 107.3 . . ?
C35 C34 H34A 108.1 . . ?
C35 C34 H34B 108.1 . . ?
S3 C35 S4 111.46(16) . . ?
F4 C35 S3 107.0(2) . . ?
F4 C35 S4 105.49(19) . . ?
F4 C35 C34 111.6(3) . . ?
C34 C35 S3 114.7(2) . . ?
C34 C35 S4 106.2(2) . . ?
C37 C36 S3 120.2(3) . . ?
C41 C36 S3 118.9(2) . . ?
C41 C36 C37 120.9(3) . . ?
C36 C37 H37 120.7 . . ?
C38 C37 C36 118.6(4) . . ?
C38 C37 H37 120.7 . . ?
C37 C38 H38 119.7 . . ?
C37 C38 C39 120.6(4) . . ?
C39 C38 H38 119.7 . . ?
C38 C39 H39 119.9 . . ?
C40 C39 C38 120.2(4) . . ?
C40 C39 H39 119.9 . . ?
C39 C40 H40 120.1 . . ?
C39 C40 C41 119.8(4) . . ?
C41 C40 H40 120.1 . . ?
C36 C41 H41 120.1 . . ?
C40 C41 C36 119.9(3) . . ?
C40 C41 H41 120.1 . . ?
C43 C42 S4 120.2(3) . . ?
C47 C42 S4 117.9(3) . . ?
C47 C42 C43 121.7(3) . . ?
C42 C43 H43 120.6 . . ?
C44 C43 C42 118.8(4) . . ?
C44 C43 H43 120.6 . . ?
C43 C44 H44 119.7 . . ?
C45 C44 C43 120.6(4) . . ?
C45 C44 H44 119.7 . . ?
C44 C45 H45 120.1 . . ?
C44 C45 C46 119.8(4) . . ?
C46 C45 H45 120.1 . . ?
C45 C46 H46 119.5 . . ?
C45 C46 C47 121.1(4) . . ?
C47 C46 H46 119.5 . . ?
C42 C47 C46 118.0(4) . . ?
C42 C47 H47 121.0 . . ?
C46 C47 H47 121.0 . . ?
C33 C48 H48A 109.5 . . ?
C33 C48 H48B 109.5 . . ?
C33 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?

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
S1 C12 C13 C14 -179.5(3) . . . . ?
S1 C12 C17 C16 178.9(3) . . . . ?
S2 C18 C19 C20 -176.6(3) . . . . ?
S2 C18 C23 C22 176.0(3) . . . . ?
F1 C3 C4 C5 179.8(4) . . . . ?
O1 S1 C11 S2 -84.74(19) . . . . ?
O1 S1 C11 F2 160.91(18) . . . . ?
O1 S1 C11 C10 36.1(3) . . . . ?
O1 S1 C12 C13 -8.2(3) . . . . ?
O1 S1 C12 C17 171.2(3) . . . . ?
O2 S1 C11 S2 44.5(2) . . . . ?
O2 S1 C11 F2 -69.8(2) . . . . ?
O2 S1 C11 C10 165.4(2) . . . . ?
O2 S1 C12 C13 -140.8(3) . . . . ?
O2 S1 C12 C17 38.6(3) . . . . ?
O3 S2 C11 S1 50.5(2) . . . . ?
O3 S2 C11 F2 165.8(2) . . . . ?
O3 S2 C11 C10 -75.2(3) . . . . ?
O3 S2 C18 C19 174.8(3) . . . . ?
O3 S2 C18 C23 -1.8(3) . . . . ?
O4 S2 C11 S1 177.57(17) . . . . ?
O4 S2 C11 F2 -67.2(2) . . . . ?
O4 S2 C11 C10 51.8(3) . . . . ?
O4 S2 C18 C19 42.5(4) . . . . ?
O4 S2 C18 C23 -134.1(3) . . . . ?
C1 C2 C3 F1 178.9(4) . . . . ?
C1 C2 C3 C4 0.0(7) . . . . ?
C1 C6 C7 C8 8.7(6) . . . . ?
C2 C1 C6 C5 -0.1(6) . . . . ?
C2 C1 C6 C7 -178.0(4) . . . . ?
C2 C3 C4 C5 -1.4(7) . . . . ?
C3 C4 C5 C6 2.1(6) . . . . ?
C4 C5 C6 C1 -1.4(6) . . . . ?
C4 C5 C6 C7 176.6(4) . . . . ?
C5 C6 C7 C8 -169.2(4) . . . . ?
C6 C1 C2 C3 0.8(6) . . . . ?
C8 C9 C10 C11 -116.5(4) . . . . ?
C9 C10 C11 S1 59.5(4) . . . . ?
C9 C10 C11 S2 -177.1(2) . . . . ?
C9 C10 C11 F2 -62.6(4) . . . . ?
C11 S1 C12 C13 106.5(3) . . . . ?
C11 S1 C12 C17 -74.1(3) . . . . ?
C11 S2 C18 C19 -69.8(3) . . . . ?
C11 S2 C18 C23 113.7(3) . . . . ?
C12 S1 C11 S2 158.62(16) . . . . ?
C12 S1 C11 F2 44.3(2) . . . . ?
C12 S1 C11 C10 -80.5(3) . . . . ?
C12 C13 C14 C15 0.6(7) . . . . ?
C13 C12 C17 C16 -1.7(6) . . . . ?
C13 C14 C15 C16 -1.7(8) . . . . ?
C14 C15 C16 C17 1.1(8) . . . . ?
C15 C16 C17 C12 0.6(7) . . . . ?
C17 C12 C13 C14 1.1(6) . . . . ?
C18 S2 C11 S1 -67.5(2) . . . . ?
C18 S2 C11 F2 47.8(2) . . . . ?
C18 S2 C11 C10 166.7(2) . . . . ?
C18 C19 C20 C21 0.0(7) . . . . ?
C19 C18 C23 C22 -0.5(6) . . . . ?
C19 C20 C21 C22 0.8(7) . . . . ?
C20 C21 C22 C23 -1.5(7) . . . . ?
C21 C22 C23 C18 1.3(6) . . . . ?
C23 C18 C19 C20 -0.2(6) . . . . ?
C24 C9 C10 C11 67.7(4) . . . . ?
S3 C36 C37 C38 -176.8(3) . . . . ?
S3 C36 C41 C40 175.5(3) . . . . ?
S4 C42 C43 C44 -175.4(3) . . . . ?
S4 C42 C47 C46 174.3(3) . . . . ?
F3 C27 C28 C29 179.2(4) . . . . ?
O5 S3 C35 S4 -89.07(18) . . . . ?
O5 S3 C35 F4 156.06(19) . . . . ?
O5 S3 C35 C34 31.7(3) . . . . ?
O5 S3 C36 C37 -12.0(3) . . . . ?
O5 S3 C36 C41 170.1(3) . . . . ?
O6 S3 C35 S4 40.5(2) . . . . ?
O6 S3 C35 F4 -74.4(2) . . . . ?
O6 S3 C35 C34 161.2(2) . . . . ?
O6 S3 C36 C37 -145.2(3) . . . . ?
O6 S3 C36 C41 36.9(3) . . . . ?
O7 S4 C35 S3 53.0(2) . . . . ?
O7 S4 C35 F4 168.8(2) . . . . ?
O7 S4 C35 C34 -72.6(2) . . . . ?
O7 S4 C42 C43 179.7(3) . . . . ?
O7 S4 C42 C47 4.2(4) . . . . ?
O8 S4 C35 S3 179.79(17) . . . . ?
O8 S4 C35 F4 -64.4(2) . . . . ?
O8 S4 C35 C34 54.2(2) . . . . ?
O8 S4 C42 C43 47.8(3) . . . . ?
O8 S4 C42 C47 -127.7(3) . . . . ?
C25 C26 C27 F3 179.5(4) . . . . ?
C25 C26 C27 C28 -0.6(7) . . . . ?
C25 C30 C31 C32 3.9(6) . . . . ?
C26 C25 C30 C29 0.2(6) . . . . ?
C26 C25 C30 C31 -179.0(4) . . . . ?
C26 C27 C28 C29 -0.8(7) . . . . ?
C27 C28 C29 C30 1.8(6) . . . . ?
C28 C29 C30 C25 -1.5(6) . . . . ?
C28 C29 C30 C31 177.6(4) . . . . ?
C29 C30 C31 C32 -175.2(4) . . . . ?
C30 C25 C26 C27 0.9(6) . . . . ?
C32 C33 C34 C35 -117.7(4) . . . . ?
C33 C34 C35 S3 59.3(4) . . . . ?
C33 C34 C35 S4 -177.2(2) . . . . ?
C33 C34 C35 F4 -62.7(4) . . . . ?
C35 S3 C36 C37 102.5(3) . . . . ?
C35 S3 C36 C41 -75.5(3) . . . . ?
C35 S4 C42 C43 -64.3(3) . . . . ?
C35 S4 C42 C47 120.2(3) . . . . ?
C36 S3 C35 S4 154.45(16) . . . . ?
C36 S3 C35 F4 39.6(2) . . . . ?
C36 S3 C35 C34 -84.8(3) . . . . ?
C36 C37 C38 C39 1.0(7) . . . . ?
C37 C36 C41 C40 -2.4(5) . . . . ?
C37 C38 C39 C40 -1.7(7) . . . . ?
C38 C39 C40 C41 0.3(7) . . . . ?
C39 C40 C41 C36 1.8(6) . . . . ?
C41 C36 C37 C38 1.0(6) . . . . ?
C42 S4 C35 S3 -65.2(2) . . . . ?
C42 S4 C35 F4 50.6(2) . . . . ?
C42 S4 C35 C34 169.2(2) . . . . ?
C42 C43 C44 C45 1.5(6) . . . . ?
C43 C42 C47 C46 -1.2(6) . . . . ?
C43 C44 C45 C46 -1.6(7) . . . . ?
C44 C45 C46 C47 0.3(7) . . . . ?
C45 C46 C47 C42 1.1(7) . . . . ?
C47 C42 C43 C44 -0.1(6) . . . . ?
C48 C33 C34 C35 67.5(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 5.062
_oxdiff_exptl_absorpt_empirical_full_min 0.487
