# Electronic Supplementary Material (ESI) for Polymer Chemistry.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_sa3515
_database_code_depnum_ccdc_archive 'CCDC 1401661'
_audit_update_record             
;
2015-05-18 deposited with the CCDC.
2016-12-19 downloaded from the CCDC.
;
_audit_creation_date             2014-07-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2013.12.10 svn.r2850 for OlexSys, GUI svn.r4736)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C14 H6 Br2 F4'
_chemical_formula_sum            'C14 H6 Br2 F4'
_chemical_formula_weight         410.01
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'

_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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   10.453(4)
_cell_length_b                   4.7776(16)
_cell_length_c                   12.787(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.545(6)
_cell_angle_gamma                90
_cell_volume                     638.4(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2150
_cell_measurement_temperature    173.1500
_cell_measurement_theta_max      27.4791
_cell_measurement_theta_min      1.5931
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.382
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.1259
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.133
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             392
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.07
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5202
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.518
_diffrn_reflns_theta_min         3.187
_diffrn_ambient_temperature      173.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       
;
Saturn724 (2x2 bin mode)
;
_diffrn_measurement_device_details 
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'Saturn724+ CCD'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_number_total             1649
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.0944
_diffrn_orient_matrix_UB_12      0.0145
_diffrn_orient_matrix_UB_13      -0.0055
_diffrn_orient_matrix_UB_21      0.0083
_diffrn_orient_matrix_UB_22      0.0252
_diffrn_orient_matrix_UB_23      0.2076
_diffrn_orient_matrix_UB_31      0.0143
_diffrn_orient_matrix_UB_32      -0.0764
_diffrn_orient_matrix_UB_33      0.0087
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Sealed Tube'
_diffrn_source_current           30.0000
_diffrn_source_power             1.5000
_diffrn_source_voltage           50.0000
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1398
_reflns_number_total             1468
_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       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2013)'
_computing_structure_solution    
;
'SHELXS (Sheldrick, 2013)'
;
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.516
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1468
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0308
_refine_ls_restrained_S_all      1.147
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0299P)²+0.6678P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0721
_refine_ls_wR_factor_ref         0.0733
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C6(H6), C7(H7)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Br1 Br 0.92851(3) 0.06046(6) 0.65830(2) 0.02639(12) Uani 1 1 d . . . . .
F1 F 0.73966(17) 0.6955(4) 0.36443(12) 0.0365(5) Uani 1 1 d . . . . .
F2 F 0.53311(17) 0.6958(4) 0.68697(12) 0.0318(4) Uani 1 1 d . . . . .
C1 C 0.8085(2) 0.3194(6) 0.60195(19) 0.0197(5) Uani 1 1 d . . . . .
C2 C 0.8180(3) 0.4109(6) 0.4995(2) 0.0243(6) Uani 1 1 d . . . . .
H2 H 0.8815 0.3439 0.4566 0.029 Uiso 1 1 calc R . . . .
C3 C 0.7302(3) 0.6036(6) 0.46404(18) 0.0228(6) Uani 1 1 d . . . . .
C4 C 0.6306(2) 0.7172(5) 0.52247(18) 0.0178(5) Uani 1 1 d . . . . .
C5 C 0.6278(3) 0.6086(5) 0.62397(18) 0.0190(5) Uani 1 1 d . . . . .
C6 C 0.7117(3) 0.4148(6) 0.66532(19) 0.0214(6) Uani 1 1 d . . . . .
H6 H 0.7041 0.3495 0.7334 0.026 Uiso 1 1 calc R . . . .
C7 C 0.5435(3) 0.9228(5) 0.47540(19) 0.0189(5) Uani 1 1 d . . . . .
H7 H 0.5490 0.9497 0.4036 0.023 Uiso 1 1 calc R . . . .


_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
Br1 C1 1.890(3) . ?
F1 C3 1.353(3) . ?
F2 C5 1.358(3) . ?
C1 C2 1.387(4) . ?
C1 C6 1.390(4) . ?
C2 C3 1.368(4) . ?
C3 C4 1.407(4) . ?
C4 C5 1.399(3) . ?
C4 C7 1.458(4) . ?
C5 C6 1.372(4) . ?
C7 C7 1.342(5) 3_676 ?

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 Br1 120.2(2) . . ?
C2 C1 C6 121.2(2) . . ?
C6 C1 Br1 118.57(19) . . ?
C3 C2 C1 117.5(2) . . ?
F1 C3 C2 117.7(2) . . ?
F1 C3 C4 116.7(2) . . ?
C2 C3 C4 125.6(2) . . ?
C3 C4 C7 120.2(2) . . ?
C5 C4 C3 112.6(2) . . ?
C5 C4 C7 127.2(2) . . ?
F2 C5 C4 118.1(2) . . ?
F2 C5 C6 116.5(2) . . ?
C6 C5 C4 125.4(2) . . ?
C5 C6 C1 117.7(2) . . ?
C7 C7 C4 126.9(3) 3_676 . ?

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
Br1 C1 C2 C3 -178.4(2) . . . . ?
Br1 C1 C6 C5 178.2(2) . . . . ?
F1 C3 C4 C5 179.6(2) . . . . ?
F1 C3 C4 C7 0.1(4) . . . . ?
F2 C5 C6 C1 179.2(2) . . . . ?
C1 C2 C3 F1 179.4(2) . . . . ?
C1 C2 C3 C4 -0.2(5) . . . . ?
C2 C1 C6 C5 -1.8(4) . . . . ?
C2 C3 C4 C5 -0.8(4) . . . . ?
C2 C3 C4 C7 179.7(3) . . . . ?
C3 C4 C5 F2 -177.9(2) . . . . ?
C3 C4 C5 C6 0.6(4) . . . . ?
C3 C4 C7 C7 -170.0(3) . . . 3_676 ?
C4 C5 C6 C1 0.7(4) . . . . ?
C5 C4 C7 C7 10.7(5) . . . 3_676 ?
C6 C1 C2 C3 1.5(4) . . . . ?
C7 C4 C5 F2 1.5(4) . . . . ?
C7 C4 C5 C6 180.0(3) . . . . ?

####################################################################### 
# 
# 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_sa4960b
_database_code_depnum_ccdc_archive 'CCDC 1514539'
_audit_update_record             
;
2016-11-02 deposited with the CCDC.
2016-12-19 downloaded from the CCDC.
;
_audit_creation_date             2016-08-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H12 F4 S2'
_chemical_formula_sum            'C22 H12 F4 S2'
_chemical_formula_weight         416.44
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   18.983(7)
_cell_length_b                   6.635(2)
_cell_length_c                   28.718(11)
_cell_angle_alpha                90
_cell_angle_beta                 101.140(4)
_cell_angle_gamma                90
_cell_volume                     3549(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5886
_cell_measurement_temperature    173.1500
_cell_measurement_theta_max      27.4663
_cell_measurement_theta_min      2.1869
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.345
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76099
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.488
_exptl_crystal_size_mid          0.469
_exptl_crystal_size_min          0.281
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            12785
_diffrn_reflns_point_group_measured_fraction_full 0.914
_diffrn_reflns_point_group_measured_fraction_max 0.890
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.454
_diffrn_reflns_theta_min         2.167
_diffrn_ambient_temperature      173.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
scan:
	Number of images: 360
	           Slice: -110.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 2.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 45.1433
	          2theta: -20.0253
scan:
	Number of images: 300
	           Slice: -110.0000 - 40.0000
	     Image width: 0.5000
	        Exp time: 2.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 270.0000
	             XTD: 45.1433
	          2theta: -20.0253
;
_diffrn_measurement_device       
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_device_details 
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'Saturn724+ CCD'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_number_total             4353
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.0014
_diffrn_orient_matrix_UB_12      -0.0472
_diffrn_orient_matrix_UB_13      -0.0256
_diffrn_orient_matrix_UB_21      -0.1480
_diffrn_orient_matrix_UB_22      0.0101
_diffrn_orient_matrix_UB_23      -0.0269
_diffrn_orient_matrix_UB_31      0.0068
_diffrn_orient_matrix_UB_32      0.0104
_diffrn_orient_matrix_UB_33      -0.0332
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Sealed Tube'
_diffrn_source_current           30.0000
_diffrn_source_power             1.5000
_diffrn_source_voltage           50.0000
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.658
_reflns_Friedel_fraction_full    0.818
_reflns_Friedel_fraction_max     0.774
_reflns_number_gt                6767
_reflns_number_total             7214
_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       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'CIFTAB (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2014)'
_computing_structure_solution    
;
'SHELXT (Sheldrick, 2014)'
;
_refine_diff_density_max         0.252
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details 
;
 Flack x determined using 2251 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.03(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         7214
_refine_ls_number_restraints     117
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0488
_refine_ls_restrained_S_all      1.110
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0313P)²+3.3239P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0999
_refine_ls_wR_factor_ref         0.1027
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C19-C0AA = C22-C0AA
 1.39 with sigma of 0.01
 C22A-C20B = C20B-C19A
 1.39 with sigma of 0.01
 S2B-C19A = S2B-C21A
 1.72 with sigma of 0.02
 C4A-C3B = C3B-C1A
 1.39 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
S2 \\sim C0AA \\sim C20 \\sim S0AA: within 1.7A with sigma of 0.02 and sigma
for terminal atoms of 0.04
S2A \\sim C20B \\sim C20A \\sim S2B: within 1.7A with sigma of 0.02 and sigma
for terminal atoms of 0.04
S1A \\sim C3B \\sim C3A \\sim S1B: within 1.7A with sigma of 0.02 and sigma for
terminal atoms of 0.04
Uanis(C20) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(S2) \\sim Ueq, Uanis(C0AA) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(S0AA)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C20A) \\sim Ueq, Uanis(S2B) \\sim Ueq, Uanis(S2A) \\sim Ueq, Uanis(C20B)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C3A) \\sim Ueq, Uanis(S1B) \\sim Ueq, Uanis(S1A) \\sim Ueq, Uanis(C3B)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Others
 Sof(H21C)=Sof(H22C)=Sof(S0AA)=Sof(C0AA)=Sof(H0AA)=1-FVAR(1)
 Sof(S2)=Sof(C20)=Sof(H20)=Sof(H21)=Sof(H22)=FVAR(1)
 Sof(H21B)=Sof(H22B)=Sof(C20B)=Sof(H20B)=Sof(S2B)=1-FVAR(2)
 Sof(S2A)=Sof(C20A)=Sof(H20A)=Sof(H21A)=Sof(H22A)=FVAR(2)
 Sof(H1AA)=Sof(H2AA)=Sof(S1B)=Sof(C3B)=Sof(H3B)=1-FVAR(3)
 Sof(S1A)=Sof(H1A)=Sof(H2A)=Sof(C3A)=Sof(H3A)=FVAR(3)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C6(H6), C9(H9), C11(H11), C12(H12), C14(H14),
 C17(H17), C20(H20), C21(H21), C21(H21C), C22(H22), C22(H22C), C1A(H1A),
 C1A(H1AA), C2A(H2A), C2A(H2AA), C3A(H3A), C6A(H6A), C9A(H9A), C11A(H11A),
 C12A(H12A), C14A(H14A), C17A(H17A), C20A(H20A), C21A(H21A), C21A(H21B),
 C22A(H22A), C22A(H22B), C0AA(H0AA), C20B(H20B), C3B(H3B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.95447(6) 0.6139(2) 0.18090(4) 0.0422(3) Uani 1 1 d . . . . .
S2 S 0.29949(9) 0.6068(3) -0.17599(6) 0.0337(5) Uani 0.793(6) 1 d . U P A 1
F1 F 0.69030(12) 0.1507(3) 0.05122(8) 0.0384(6) Uani 1 1 d . . . . .
F2 F 0.85881(13) 0.7973(4) 0.10791(9) 0.0413(6) Uani 1 1 d . . . . .
F3 F 0.41583(14) 0.4124(4) -0.12338(9) 0.0461(7) Uani 1 1 d . . . . .
F4 F 0.55202(12) 1.0619(3) -0.03407(9) 0.0389(6) Uani 1 1 d . . . . .
C1 C 1.0127(2) 0.4512(8) 0.21482(14) 0.0402(10) Uani 1 1 d . . . . .
H1 H 1.0525 0.4916 0.2371 0.048 Uiso 1 1 calc R . . . .
C2 C 0.9940(2) 0.2574(8) 0.20553(15) 0.0392(10) Uani 1 1 d . . . . .
H2 H 1.0204 0.1496 0.2206 0.047 Uiso 1 1 calc R . . . .
C3 C 0.9305(2) 0.2325(7) 0.17061(12) 0.0285(8) Uani 1 1 d . . . . .
H3 H 0.9101 0.1084 0.1607 0.034 Uiso 1 1 calc R . . . .
C4 C 0.90231(19) 0.4191(7) 0.15290(13) 0.0281(8) Uani 1 1 d . . . . .
C5 C 0.8380(2) 0.4489(6) 0.11598(13) 0.0256(8) Uani 1 1 d . . . . .
C6 C 0.7924(2) 0.2865(6) 0.09988(13) 0.0288(9) Uani 1 1 d . . . . .
H6 H 0.8029 0.1589 0.1128 0.035 Uiso 1 1 calc R . . . .
C7 C 0.7326(2) 0.3145(6) 0.06530(13) 0.0271(8) Uani 1 1 d . . . . .
C8 C 0.7110(2) 0.4987(6) 0.04381(13) 0.0267(8) Uani 1 1 d . . . . .
C9 C 0.7567(2) 0.6606(6) 0.05978(13) 0.0296(9) Uani 1 1 d . . . . .
H9 H 0.7461 0.7883 0.0469 0.035 Uiso 1 1 calc R . . . .
C10 C 0.8169(2) 0.6326(6) 0.09416(13) 0.0270(8) Uani 1 1 d . . . . .
C11 C 0.6448(2) 0.5166(6) 0.00839(13) 0.0286(8) Uani 1 1 d . . . . .
H11 H 0.6211 0.3981 -0.0025 0.034 Uiso 1 1 calc R . . . .
C12 C 0.6159(2) 0.6894(6) -0.00946(13) 0.0289(9) Uani 1 1 d . . . . .
H12 H 0.6401 0.8075 0.0012 0.035 Uiso 1 1 calc R . . . .
C13 C 0.5489(2) 0.7094(6) -0.04451(13) 0.0259(8) Uani 1 1 d . . . . .
C14 C 0.5113(2) 0.5462(6) -0.06848(13) 0.0298(9) Uani 1 1 d . . . . .
H14 H 0.5287 0.4159 -0.0625 0.036 Uiso 1 1 calc R . . . .
C15 C 0.4488(2) 0.5779(6) -0.10073(13) 0.0296(9) Uani 1 1 d . . . . .
C16 C 0.4176(2) 0.7647(6) -0.11223(13) 0.0265(8) Uani 1 1 d . . . . .
C17 C 0.4549(2) 0.9279(6) -0.08787(13) 0.0289(8) Uani 1 1 d . . . . .
H17 H 0.4368 1.0579 -0.0933 0.035 Uiso 1 1 calc R . . . .
C18 C 0.5177(2) 0.8966(6) -0.05606(13) 0.0280(8) Uani 1 1 d . . . . .
C19 C 0.3519(2) 0.7970(6) -0.14748(13) 0.0282(8) Uani 1 1 d D . . . .
C20 C 0.3197(9) 0.983(2) -0.1611(6) 0.039(3) Uani 0.793(6) 1 d . U P A 1
H20 H 0.3369 1.1056 -0.1480 0.047 Uiso 0.793(6) 1 calc R . P A 1
C21 C 0.2566(3) 0.9616(9) -0.19775(17) 0.0497(13) Uani 1 1 d . . . . .
H21 H 0.2307 1.0690 -0.2134 0.060 Uiso 0.793(6) 1 calc R . P A 1
H21C H 0.2226 1.0589 -0.2095 0.060 Uiso 0.207(6) 1 calc R . P A 2
C22 C 0.2402(2) 0.7677(8) -0.20643(16) 0.0456(12) Uani 1 1 d D . . . .
H22 H 0.1993 0.7259 -0.2276 0.055 Uiso 0.793(6) 1 calc R . P A 1
H22C H 0.2028 0.7094 -0.2279 0.055 Uiso 0.207(6) 1 calc R . P A 2
S1A S 0.40678(15) 0.3451(4) 0.68409(9) 0.0382(6) Uani 0.739(6) 1 d . U P B 1
S2A S 0.84864(11) 0.4415(3) 0.32759(6) 0.0411(6) Uani 0.825(6) 1 d . U P C 1
F1A F 0.56341(14) 0.8299(4) 0.54060(9) 0.0419(6) Uani 1 1 d . . . . .
F2A F 0.48453(14) 0.1624(4) 0.62550(9) 0.0457(7) Uani 1 1 d . . . . .
F3A F 0.78848(12) 0.6091(4) 0.39766(8) 0.0384(6) Uani 1 1 d . . . . .
F4A F 0.66134(14) -0.0611(4) 0.44984(9) 0.0394(6) Uani 1 1 d . . . . .
C1A C 0.3560(3) 0.4899(10) 0.71095(16) 0.0504(14) Uani 1 1 d D . . . .
H1A H 0.3309 0.4402 0.7333 0.061 Uiso 0.739(6) 1 calc R . P B 1
H1AA H 0.3331 0.4260 0.7327 0.061 Uiso 0.261(6) 1 calc R . P B 2
C2A C 0.3538(2) 0.6840(9) 0.69811(17) 0.0486(14) Uani 1 1 d . . . . .
H2A H 0.3279 0.7835 0.7102 0.058 Uiso 0.739(6) 1 calc R . P B 1
H2AA H 0.3258 0.7749 0.7112 0.058 Uiso 0.261(6) 1 calc R . P B 2
C3A C 0.3973(11) 0.717(3) 0.6629(8) 0.048(6) Uani 0.739(6) 1 d . U P B 1
H3A H 0.4030 0.8415 0.6493 0.058 Uiso 0.739(6) 1 calc R . P B 1
C4A C 0.4305(2) 0.5373(7) 0.65150(13) 0.0310(9) Uani 1 1 d D . . . .
C5A C 0.4768(2) 0.5157(6) 0.61643(13) 0.0276(8) Uani 1 1 d . . . . .
C6A C 0.4986(2) 0.6835(6) 0.59345(13) 0.0307(9) Uani 1 1 d . . . . .
H6A H 0.4833 0.8116 0.6001 0.037 Uiso 1 1 calc R . . . .
C7A C 0.5426(2) 0.6595(6) 0.56101(13) 0.0283(9) Uani 1 1 d . . . . .
C8A C 0.5688(2) 0.4756(6) 0.54850(13) 0.0253(8) Uani 1 1 d . . . . .
C9A C 0.5471(2) 0.3094(6) 0.57150(14) 0.0314(9) Uani 1 1 d . . . . .
H9A H 0.5626 0.1813 0.5649 0.038 Uiso 1 1 calc R . . . .
C10A C 0.5031(2) 0.3324(6) 0.60386(13) 0.0306(9) Uani 1 1 d . . . . .
C11A C 0.61535(19) 0.4659(6) 0.51366(13) 0.0279(8) Uani 1 1 d . . . . .
H11A H 0.6325 0.5872 0.5041 0.033 Uiso 1 1 calc R . . . .
C12A C 0.6353(2) 0.2970(6) 0.49443(12) 0.0299(9) Uani 1 1 d . . . . .
H12A H 0.6190 0.1754 0.5045 0.036 Uiso 1 1 calc R . . . .
C13A C 0.6808(2) 0.2884(6) 0.45879(13) 0.0265(8) Uani 1 1 d . . . . .
C14A C 0.7156(2) 0.4575(6) 0.44409(13) 0.0292(8) Uani 1 1 d . . . . .
H14A H 0.7106 0.5829 0.4576 0.035 Uiso 1 1 calc R . . . .
C15A C 0.7567(2) 0.4382(6) 0.40999(14) 0.0294(8) Uani 1 1 d . . . . .
C16A C 0.76854(19) 0.2574(6) 0.38796(13) 0.0269(8) Uani 1 1 d . . . . .
C17A C 0.7349(2) 0.0903(6) 0.40310(13) 0.0302(9) Uani 1 1 d . . . . .
H17A H 0.7405 -0.0357 0.3901 0.036 Uiso 1 1 calc R . . . .
C18A C 0.69341(19) 0.1095(6) 0.43720(13) 0.0276(8) Uani 1 1 d . . . . .
C19A C 0.8120(2) 0.2418(7) 0.35130(13) 0.0295(9) Uani 1 1 d D . . . .
C20A C 0.8331(8) 0.0704(17) 0.3288(5) 0.036(3) Uani 0.825(6) 1 d . U P C 1
H20A H 0.8181 -0.0582 0.3353 0.043 Uiso 0.825(6) 1 calc R . P C 1
C21A C 0.8768(2) 0.1016(9) 0.29690(16) 0.0470(12) Uani 1 1 d D . . . .
H21A H 0.8961 0.0004 0.2808 0.056 Uiso 0.825(6) 1 calc R . P C 1
H21B H 0.8982 0.0106 0.2793 0.056 Uiso 0.175(6) 1 calc R . P C 2
C22A C 0.8876(3) 0.2978(9) 0.29219(16) 0.0485(13) Uani 1 1 d D . . . .
H22A H 0.9145 0.3501 0.2711 0.058 Uiso 0.825(6) 1 calc R . P C 1
H22B H 0.9154 0.3664 0.2740 0.058 Uiso 0.175(6) 1 calc R . P C 2
S0AA S 0.3285(10) 1.030(3) -0.1695(6) 0.046(3) Uani 0.207(6) 1 d . U P A 2
C0AA C 0.2965(14) 0.677(3) -0.1734(12) 0.054(11) Uani 0.207(6) 1 d D U P A 2
H0AA H 0.2968 0.5377 -0.1688 0.065 Uiso 0.207(6) 1 calc R . P A 2
C20B C 0.844(2) 0.370(3) 0.3230(13) 0.061(12) Uani 0.175(6) 1 d D U P C 2
H20B H 0.8371 0.5081 0.3247 0.073 Uiso 0.175(6) 1 calc R . P C 2
S2B S 0.8288(9) 0.020(2) 0.3314(6) 0.026(3) Uani 0.175(6) 1 d D U P C 2
S1B S 0.3963(7) 0.753(3) 0.6629(5) 0.034(2) Uani 0.261(6) 1 d . U P B 2
C3B C 0.4026(14) 0.406(2) 0.6825(9) 0.032(7) Uani 0.261(6) 1 d D U P B 2
H3B H 0.4144 0.2702 0.6843 0.038 Uiso 0.261(6) 1 calc R . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C1 1.709(5) . ?
S1 C4 1.729(4) . ?
S2 C19 1.714(4) . ?
S2 C22 1.670(5) . ?
F1 C7 1.365(4) . ?
F2 C10 1.365(4) . ?
F3 C15 1.365(4) . ?
F4 C18 1.366(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.346(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.422(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.404(6) . ?
C4 C5 1.467(5) . ?
C5 C6 1.404(5) . ?
C5 C10 1.393(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.369(5) . ?
C7 C8 1.395(5) . ?
C8 C9 1.401(5) . ?
C8 C11 1.461(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.370(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.331(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.467(5) . ?
C13 C14 1.403(5) . ?
C13 C18 1.389(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.373(5) . ?
C15 C16 1.386(6) . ?
C16 C17 1.404(5) . ?
C16 C19 1.462(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.371(5) . ?
C19 C20 1.397(16) . ?
C19 S0AA 1.694(16) . ?
C19 C0AA 1.413(13) . ?
C20 H20 0.9300 . ?
C20 C21 1.441(17) . ?
C21 H21 0.9300 . ?
C21 H21C 0.9300 . ?
C21 C22 1.336(8) . ?
C21 S0AA 1.516(19) . ?
C22 H22 0.9300 . ?
C22 H22C 0.9300 . ?
C22 C0AA 1.419(13) . ?
S1A C1A 1.654(6) . ?
S1A C4A 1.693(5) . ?
S2A C19A 1.699(5) . ?
S2A C22A 1.668(5) . ?
F1A C7A 1.367(4) . ?
F2A C10A 1.366(5) . ?
F3A C15A 1.363(5) . ?
F4A C18A 1.367(5) . ?
C1A H1A 0.9300 . ?
C1A H1AA 0.9300 . ?
C1A C2A 1.338(8) . ?
C1A C3B 1.426(12) . ?
C2A H2A 0.9300 . ?
C2A H2AA 0.9300 . ?
C2A C3A 1.44(2) . ?
C2A S1B 1.484(15) . ?
C3A H3A 0.9300 . ?
C3A C4A 1.42(2) . ?
C4A C5A 1.466(6) . ?
C4A S1B 1.633(16) . ?
C4A C3B 1.418(12) . ?
C5A C6A 1.396(6) . ?
C5A C10A 1.389(6) . ?
C6A H6A 0.9300 . ?
C6A C7A 1.376(5) . ?
C7A C8A 1.391(5) . ?
C8A C9A 1.388(6) . ?
C8A C11A 1.459(5) . ?
C9A H9A 0.9300 . ?
C9A C10A 1.373(5) . ?
C11A H11A 0.9300 . ?
C11A C12A 1.337(5) . ?
C12A H12A 0.9300 . ?
C12A C13A 1.463(5) . ?
C13A C14A 1.407(6) . ?
C13A C18A 1.381(5) . ?
C14A H14A 0.9300 . ?
C14A C15A 1.371(5) . ?
C15A C16A 1.394(6) . ?
C16A C17A 1.391(6) . ?
C16A C19A 1.461(5) . ?
C17A H17A 0.9300 . ?
C17A C18A 1.376(5) . ?
C19A C20A 1.404(14) . ?
C19A C20B 1.399(13) . ?
C19A S2B 1.631(15) . ?
C20A H20A 0.9300 . ?
C20A C21A 1.364(14) . ?
C21A H21A 0.9300 . ?
C21A H21B 0.9300 . ?
C21A C22A 1.329(8) . ?
C21A S2B 1.566(16) . ?
C22A H22A 0.9300 . ?
C22A H22B 0.9300 . ?
C22A C20B 1.402(13) . ?
C0AA H0AA 0.9300 . ?
C20B H20B 0.9300 . ?
C3B H3B 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
C1 S1 C4 92.4(2) . . ?
C22 S2 C19 92.8(2) . . ?
S1 C1 H1 124.0 . . ?
C2 C1 S1 112.0(3) . . ?
C2 C1 H1 124.0 . . ?
C1 C2 H2 123.0 . . ?
C1 C2 C3 113.9(4) . . ?
C3 C2 H2 123.0 . . ?
C2 C3 H3 124.3 . . ?
C4 C3 C2 111.4(4) . . ?
C4 C3 H3 124.3 . . ?
C3 C4 S1 110.3(3) . . ?
C3 C4 C5 125.9(4) . . ?
C5 C4 S1 123.8(3) . . ?
C6 C5 C4 120.6(4) . . ?
C10 C5 C4 124.8(4) . . ?
C10 C5 C6 114.7(3) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 C5 120.5(4) . . ?
C7 C6 H6 119.8 . . ?
F1 C7 C6 117.7(3) . . ?
F1 C7 C8 117.4(3) . . ?
C6 C7 C8 124.8(4) . . ?
C7 C8 C9 114.6(3) . . ?
C7 C8 C11 121.2(4) . . ?
C9 C8 C11 124.1(4) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.6(4) . . ?
C10 C9 H9 119.7 . . ?
F2 C10 C5 117.9(3) . . ?
F2 C10 C9 117.2(3) . . ?
C9 C10 C5 124.8(4) . . ?
C8 C11 H11 117.5 . . ?
C12 C11 C8 125.0(4) . . ?
C12 C11 H11 117.5 . . ?
C11 C12 H12 117.2 . . ?
C11 C12 C13 125.5(4) . . ?
C13 C12 H12 117.2 . . ?
C14 C13 C12 124.0(3) . . ?
C18 C13 C12 121.2(4) . . ?
C18 C13 C14 114.8(3) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.3(4) . . ?
C15 C14 H14 119.9 . . ?
F3 C15 C14 117.1(4) . . ?
F3 C15 C16 118.0(3) . . ?
C14 C15 C16 124.9(4) . . ?
C15 C16 C17 114.8(3) . . ?
C15 C16 C19 124.4(4) . . ?
C17 C16 C19 120.8(4) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.3(4) . . ?
C18 C17 H17 119.8 . . ?
F4 C18 C13 117.6(3) . . ?
F4 C18 C17 117.6(3) . . ?
C17 C18 C13 124.8(4) . . ?
C16 C19 S2 124.1(3) . . ?
C16 C19 S0AA 121.2(7) . . ?
C20 C19 S2 109.5(7) . . ?
C20 C19 C16 126.2(8) . . ?
C0AA C19 C16 136.9(8) . . ?
C0AA C19 S0AA 101.8(9) . . ?
C19 C20 H20 124.0 . . ?
C19 C20 C21 112.0(11) . . ?
C21 C20 H20 124.0 . . ?
C20 C21 H21 124.4 . . ?
C22 C21 C20 111.2(7) . . ?
C22 C21 H21 124.4 . . ?
C22 C21 H21C 118.6 . . ?
C22 C21 S0AA 122.7(8) . . ?
S0AA C21 H21C 118.6 . . ?
S2 C22 H22 122.9 . . ?
C21 C22 S2 114.1(4) . . ?
C21 C22 H22 122.9 . . ?
C21 C22 H22C 130.2 . . ?
C21 C22 C0AA 99.6(8) . . ?
C0AA C22 H22C 130.2 . . ?
C1A S1A C4A 93.5(3) . . ?
C22A S2A C19A 93.6(3) . . ?
S1A C1A H1A 122.6 . . ?
C2A C1A S1A 114.9(4) . . ?
C2A C1A H1A 122.6 . . ?
C2A C1A H1AA 129.1 . . ?
C2A C1A C3B 101.9(7) . . ?
C3B C1A H1AA 129.1 . . ?
C1A C2A H2A 124.8 . . ?
C1A C2A H2AA 120.2 . . ?
C1A C2A C3A 110.3(9) . . ?
C1A C2A S1B 119.7(8) . . ?
C3A C2A H2A 124.8 . . ?
S1B C2A H2AA 120.2 . . ?
C2A C3A H3A 124.0 . . ?
C4A C3A C2A 112.1(15) . . ?
C4A C3A H3A 124.0 . . ?
C3A C4A S1A 109.2(10) . . ?
C3A C4A C5A 126.4(10) . . ?
C5A C4A S1A 124.4(3) . . ?
C5A C4A S1B 122.5(6) . . ?
C3B C4A C5A 135.9(7) . . ?
C3B C4A S1B 101.6(8) . . ?
C6A C5A C4A 121.2(4) . . ?
C10A C5A C4A 123.9(4) . . ?
C10A C5A C6A 114.9(3) . . ?
C5A C6A H6A 119.9 . . ?
C7A C6A C5A 120.1(4) . . ?
C7A C6A H6A 119.9 . . ?
F1A C7A C6A 117.3(4) . . ?
F1A C7A C8A 117.9(3) . . ?
C6A C7A C8A 124.8(4) . . ?
C7A C8A C11A 120.7(4) . . ?
C9A C8A C7A 114.9(3) . . ?
C9A C8A C11A 124.5(4) . . ?
C8A C9A H9A 119.7 . . ?
C10A C9A C8A 120.6(4) . . ?
C10A C9A H9A 119.7 . . ?
F2A C10A C5A 117.8(3) . . ?
F2A C10A C9A 117.4(4) . . ?
C9A C10A C5A 124.7(4) . . ?
C8A C11A H11A 117.3 . . ?
C12A C11A C8A 125.3(4) . . ?
C12A C11A H11A 117.3 . . ?
C11A C12A H12A 117.5 . . ?
C11A C12A C13A 125.1(4) . . ?
C13A C12A H12A 117.5 . . ?
C14A C13A C12A 123.6(4) . . ?
C18A C13A C12A 121.6(4) . . ?
C18A C13A C14A 114.8(3) . . ?
C13A C14A H14A 119.9 . . ?
C15A C14A C13A 120.3(4) . . ?
C15A C14A H14A 119.9 . . ?
F3A C15A C14A 116.7(4) . . ?
F3A C15A C16A 118.7(3) . . ?
C14A C15A C16A 124.6(4) . . ?
C15A C16A C19A 123.4(4) . . ?
C17A C16A C15A 114.8(3) . . ?
C17A C16A C19A 121.7(4) . . ?
C16A C17A H17A 119.7 . . ?
C18A C17A C16A 120.6(4) . . ?
C18A C17A H17A 119.7 . . ?
F4A C18A C13A 117.9(3) . . ?
F4A C18A C17A 117.2(4) . . ?
C17A C18A C13A 124.9(4) . . ?
C16A C19A S2A 124.4(3) . . ?
C16A C19A S2B 119.5(6) . . ?
C20A C19A S2A 105.7(6) . . ?
C20A C19A C16A 129.8(6) . . ?
C20B C19A C16A 138.5(8) . . ?
C20B C19A S2B 101.9(9) . . ?
C19A C20A H20A 121.6 . . ?
C21A C20A C19A 116.8(8) . . ?
C21A C20A H20A 121.6 . . ?
C20A C21A H21A 125.0 . . ?
C22A C21A C20A 110.1(7) . . ?
C22A C21A H21A 125.0 . . ?
C22A C21A H21B 119.2 . . ?
C22A C21A S2B 121.5(7) . . ?
S2B C21A H21B 119.2 . . ?
S2A C22A H22A 123.1 . . ?
C21A C22A S2A 113.7(4) . . ?
C21A C22A H22A 123.1 . . ?
C21A C22A H22B 130.7 . . ?
C21A C22A C20B 98.6(9) . . ?
C20B C22A H22B 130.7 . . ?
C21 S0AA C19 94.1(9) . . ?
C19 C0AA C22 119.9(13) . . ?
C19 C0AA H0AA 120.1 . . ?
C22 C0AA H0AA 120.1 . . ?
C19A C20B C22A 122.4(14) . . ?
C19A C20B H20B 118.8 . . ?
C22A C20B H20B 118.8 . . ?
C21A S2B C19A 95.0(8) . . ?
C2A S1B C4A 98.8(9) . . ?
C1A C3B H3B 121.0 . . ?
C4A C3B C1A 118.0(11) . . ?
C4A C3B H3B 121.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C1 C2 C3 -0.9(5) . . . . ?
S1 C4 C5 C6 -170.5(3) . . . . ?
S1 C4 C5 C10 9.7(5) . . . . ?
S2 C19 C20 C21 -5.4(12) . . . . ?
F1 C7 C8 C9 -180.0(3) . . . . ?
F1 C7 C8 C11 1.4(6) . . . . ?
F3 C15 C16 C17 -179.4(4) . . . . ?
F3 C15 C16 C19 -0.7(6) . . . . ?
C1 S1 C4 C3 0.5(3) . . . . ?
C1 S1 C4 C5 -179.4(3) . . . . ?
C1 C2 C3 C4 1.3(6) . . . . ?
C2 C3 C4 S1 -1.1(4) . . . . ?
C2 C3 C4 C5 178.9(4) . . . . ?
C3 C4 C5 C6 9.6(6) . . . . ?
C3 C4 C5 C10 -170.3(4) . . . . ?
C4 S1 C1 C2 0.2(4) . . . . ?
C4 C5 C6 C7 -179.8(3) . . . . ?
C4 C5 C10 F2 0.1(6) . . . . ?
C4 C5 C10 C9 -179.8(4) . . . . ?
C5 C6 C7 F1 -179.9(3) . . . . ?
C5 C6 C7 C8 -0.8(6) . . . . ?
C6 C5 C10 F2 -179.8(3) . . . . ?
C6 C5 C10 C9 0.3(6) . . . . ?
C6 C7 C8 C9 1.0(6) . . . . ?
C6 C7 C8 C11 -177.6(4) . . . . ?
C7 C8 C9 C10 -0.5(6) . . . . ?
C7 C8 C11 C12 171.3(4) . . . . ?
C8 C9 C10 F2 180.0(3) . . . . ?
C8 C9 C10 C5 -0.1(6) . . . . ?
C8 C11 C12 C13 -179.1(4) . . . . ?
C9 C8 C11 C12 -7.2(6) . . . . ?
C10 C5 C6 C7 0.1(6) . . . . ?
C11 C8 C9 C10 178.1(4) . . . . ?
C11 C12 C13 C14 -8.6(6) . . . . ?
C11 C12 C13 C18 170.8(4) . . . . ?
C12 C13 C14 C15 179.8(4) . . . . ?
C12 C13 C18 F4 0.9(5) . . . . ?
C12 C13 C18 C17 -179.1(4) . . . . ?
C13 C14 C15 F3 178.7(3) . . . . ?
C13 C14 C15 C16 -0.4(6) . . . . ?
C14 C13 C18 F4 -179.7(3) . . . . ?
C14 C13 C18 C17 0.4(6) . . . . ?
C14 C15 C16 C17 -0.2(6) . . . . ?
C14 C15 C16 C19 178.5(4) . . . . ?
C15 C16 C17 C18 0.9(5) . . . . ?
C15 C16 C19 S2 6.0(6) . . . . ?
C15 C16 C19 C20 -178.2(8) . . . . ?
C15 C16 C19 S0AA -164.5(8) . . . . ?
C15 C16 C19 C0AA 12(3) . . . . ?
C16 C17 C18 F4 179.0(3) . . . . ?
C16 C17 C18 C13 -1.1(6) . . . . ?
C16 C19 C20 C21 178.2(6) . . . . ?
C16 C19 S0AA C21 -174.6(5) . . . . ?
C16 C19 C0AA C22 -178.6(12) . . . . ?
C17 C16 C19 S2 -175.4(3) . . . . ?
C17 C16 C19 C20 0.5(10) . . . . ?
C17 C16 C19 S0AA 14.1(9) . . . . ?
C17 C16 C19 C0AA -169(3) . . . . ?
C18 C13 C14 C15 0.3(6) . . . . ?
C19 S2 C22 C21 1.1(4) . . . . ?
C19 C16 C17 C18 -177.8(4) . . . . ?
C19 C20 C21 C22 6.3(13) . . . . ?
C20 C21 C22 S2 -4.3(9) . . . . ?
C21 C22 C0AA C19 -6(3) . . . . ?
C22 S2 C19 C16 179.1(4) . . . . ?
C22 S2 C19 C20 2.6(7) . . . . ?
C22 C21 S0AA C19 -14.6(12) . . . . ?
S1A C1A C2A C3A 0.4(11) . . . . ?
S1A C4A C5A C6A -175.0(3) . . . . ?
S1A C4A C5A C10A 4.0(6) . . . . ?
S2A C19A C20A C21A 2.1(13) . . . . ?
F1A C7A C8A C9A 178.3(3) . . . . ?
F1A C7A C8A C11A -1.7(5) . . . . ?
F3A C15A C16A C17A 179.2(3) . . . . ?
F3A C15A C16A C19A -1.6(5) . . . . ?
C1A S1A C4A C3A 0.3(10) . . . . ?
C1A S1A C4A C5A -178.4(3) . . . . ?
C1A C2A C3A C4A -0.1(17) . . . . ?
C1A C2A S1B C4A 2.0(10) . . . . ?
C2A C1A C3B C4A 0(2) . . . . ?
C2A C3A C4A S1A -0.2(16) . . . . ?
C2A C3A C4A C5A 178.5(7) . . . . ?
C3A C4A C5A C6A 6.5(12) . . . . ?
C3A C4A C5A C10A -174.5(11) . . . . ?
C4A S1A C1A C2A -0.4(5) . . . . ?
C4A C5A C6A C7A 179.4(4) . . . . ?
C4A C5A C10A F2A 0.1(6) . . . . ?
C4A C5A C10A C9A -179.3(4) . . . . ?
C5A C4A S1B C2A 177.8(5) . . . . ?
C5A C4A C3B C1A -178.1(9) . . . . ?
C5A C6A C7A F1A -178.4(3) . . . . ?
C5A C6A C7A C8A -0.2(6) . . . . ?
C6A C5A C10A F2A 179.2(3) . . . . ?
C6A C5A C10A C9A -0.1(6) . . . . ?
C6A C7A C8A C9A 0.1(6) . . . . ?
C6A C7A C8A C11A -179.9(3) . . . . ?
C7A C8A C9A C10A 0.0(5) . . . . ?
C7A C8A C11A C12A -170.3(4) . . . . ?
C8A C9A C10A F2A -179.4(3) . . . . ?
C8A C9A C10A C5A 0.0(6) . . . . ?
C8A C11A C12A C13A 178.7(3) . . . . ?
C9A C8A C11A C12A 9.7(6) . . . . ?
C10A C5A C6A C7A 0.2(5) . . . . ?
C11A C8A C9A C10A -180.0(3) . . . . ?
C11A C12A C13A C14A 7.1(6) . . . . ?
C11A C12A C13A C18A -173.5(4) . . . . ?
C12A C13A C14A C15A -179.1(3) . . . . ?
C12A C13A C18A F4A 0.6(5) . . . . ?
C12A C13A C18A C17A 179.3(3) . . . . ?
C13A C14A C15A F3A 179.9(3) . . . . ?
C13A C14A C15A C16A -0.9(6) . . . . ?
C14A C13A C18A F4A 180.0(3) . . . . ?
C14A C13A C18A C17A -1.3(6) . . . . ?
C14A C15A C16A C17A 0.0(6) . . . . ?
C14A C15A C16A C19A 179.3(4) . . . . ?
C15A C16A C17A C18A 0.2(5) . . . . ?
C15A C16A C19A S2A -4.8(5) . . . . ?
C15A C16A C19A C20A 174.5(9) . . . . ?
C15A C16A C19A C20B -10(3) . . . . ?
C15A C16A C19A S2B 174.2(8) . . . . ?
C16A C17A C18A F4A 179.2(3) . . . . ?
C16A C17A C18A C13A 0.5(6) . . . . ?
C16A C19A C20A C21A -177.3(6) . . . . ?
C16A C19A C20B C22A 176.0(14) . . . . ?
C16A C19A S2B C21A -178.0(5) . . . . ?
C17A C16A C19A S2A 174.4(3) . . . . ?
C17A C16A C19A C20A -6.3(11) . . . . ?
C17A C16A C19A C20B 169(3) . . . . ?
C17A C16A C19A S2B -6.5(9) . . . . ?
C18A C13A C14A C15A 1.5(5) . . . . ?
C19A S2A C22A C21A -1.2(4) . . . . ?
C19A C16A C17A C18A -179.1(3) . . . . ?
C19A C20A C21A C22A -3.1(14) . . . . ?
C20A C21A C22A S2A 2.6(9) . . . . ?
C21A C22A C20B C19A 7(4) . . . . ?
C22A S2A C19A C16A 179.0(3) . . . . ?
C22A S2A C19A C20A -0.5(8) . . . . ?
C22A C21A S2B C19A -2.2(12) . . . . ?
S0AA C19 C0AA C22 -2(4) . . . . ?
S0AA C21 C22 C0AA 14(2) . . . . ?
C0AA C19 S0AA C21 8(2) . . . . ?
C20B C19A S2B C21A 5(2) . . . . ?
S2B C19A C20B C22A -8(4) . . . . ?
S2B C21A C22A C20B -2(2) . . . . ?
S1B C4A C5A C6A 4.9(8) . . . . ?
S1B C4A C5A C10A -176.0(6) . . . . ?
S1B C4A C3B C1A 2(2) . . . . ?
C3B C1A C2A S1B -1.2(15) . . . . ?
C3B C4A C5A C6A -175.4(19) . . . . ?
C3B C4A C5A C10A 3.6(19) . . . . ?
C3B C4A S1B C2A -1.9(15) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_sa4965-a
_database_code_depnum_ccdc_archive 'CCDC 1514534'
_audit_update_record             
;
2016-11-02 deposited with the CCDC.
2016-12-19 downloaded from the CCDC.
;
_audit_creation_date             2016-08-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '1.5(C22 H12 F4 S2)'
_chemical_formula_sum            'C33 H18 F6 S3'
_chemical_formula_weight         624.65
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   6.538(3)
_cell_length_b                   22.320(9)
_cell_length_c                   17.876(7)
_cell_angle_alpha                90
_cell_angle_beta                 95.624(5)
_cell_angle_gamma                90
_cell_volume                     2596.0(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7372
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.5
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.354
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.786
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    "'not measured'"
_exptl_crystal_description       plate
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0558
_diffrn_reflns_av_unetI/netI     0.0565
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.843
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14426
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.843
_diffrn_reflns_theta_full        25.200
_diffrn_reflns_theta_max         25.200
_diffrn_reflns_theta_min         0.912
_diffrn_ambient_temperature      173
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.843
_diffrn_measurement_details      
;
scan:
	Number of images: 360
	           Slice: -110.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 8.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 270.0000
	             XTD: 45.1054
	          2theta: -19.9432
scan:
	Number of images: 240
	           Slice: -80.0000 - 40.0000
	     Image width: 0.5000
	        Exp time: 8.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 45.1054
	          2theta: -19.9432
;
_diffrn_measurement_device       
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  
;
Rigaku Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.074269
_diffrn_orient_matrix_UB_12      0.060064
_diffrn_orient_matrix_UB_13      0.120412
_diffrn_orient_matrix_UB_21      0.037165
_diffrn_orient_matrix_UB_22      0.003667
_diffrn_orient_matrix_UB_23      -0.024752
_diffrn_orient_matrix_UB_31      -0.013002
_diffrn_orient_matrix_UB_32      0.053440
_diffrn_orient_matrix_UB_33      -0.011606
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Sealed Tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4178
_reflns_number_total             4653
_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       
;
CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)
;
_computing_data_collection       
;
CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'CIFTAB (Sheldrick, 2013)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2014)'
_computing_structure_solution    'ShelXT (Sheldrick, 2014)'
_refine_diff_density_max         1.482
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.174
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         4653
_refine_ls_number_restraints     81
_refine_ls_R_factor_all          0.1579
_refine_ls_R_factor_gt           0.1478
_refine_ls_restrained_S_all      1.200
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1282P)²+28.5217P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3519
_refine_ls_wR_factor_ref         0.3586
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.9922(7) 0.0078(7)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3. Restrained distances
 S2A-C19 = S2A-C21 = S2-C19 = S2-C22
 1.76 with sigma of 0.01
 C21-C20 = C20-C19 = C20A-C19 = C22-C20A
 1.39 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
S2 \\sim C20 \\sim C21 \\sim C22 \\sim C20A \\sim S2A: within 1.7A with sigma
of 0.02 and sigma for terminal atoms of 0.04
: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(S2) \\sim Ueq, Uanis(C20A) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C21)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C3) \\sim Ueq, Uanis(C25) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
5. Others
 Sof(H21A)=Sof(H22A)=Sof(S2A)=Sof(C20A)=Sof(H20A)=1-FVAR(1)
 Sof(S2)=Sof(C20)=Sof(H20)=Sof(H21)=Sof(H22)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C6(H6), C7(H7), C11(H11), C12(H12), C14(H14),
 C15(H15), C20(H20), C21(H21), C21(H21A), C22(H22), C22(H22A), C23(H23),
 C24(H24), C25(H25), C28(H28), C29(H29), C33(H33), C20A(H20A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.9530(4) 0.35417(12) 0.88255(13) 0.0436(7) Uani 1 1 d . . . . .
S2 S -0.0530(6) 0.3038(2) 0.13113(19) 0.0277(12) Uani 0.614(10) 1 d D U P A 1
F1 F 0.6307(8) 0.3818(3) 0.7790(3) 0.0422(13) Uani 1 1 d . . . . .
F2 F 0.4004(7) 0.3823(3) 0.6514(3) 0.0411(13) Uani 1 1 d . . . . .
F3 F -0.0544(8) 0.3945(2) 0.4669(3) 0.0386(13) Uani 1 1 d . . . . .
F4 F -0.2790(7) 0.3897(2) 0.3380(3) 0.0387(13) Uani 1 1 d . . . . .
C1 C 1.1756(16) 0.3336(5) 0.9317(5) 0.044(2) Uani 1 1 d . . . . .
H1 H 1.2049 0.3408 0.9828 0.053 Uiso 1 1 calc R . . . .
C2 C 1.3077(16) 0.3055(4) 0.8892(5) 0.043(2) Uani 1 1 d . . . . .
H2 H 1.4346 0.2908 0.9092 0.051 Uiso 1 1 calc R . . . .
C3 C 1.2358(12) 0.3003(3) 0.8112(4) 0.0219(15) Uani 1 1 d . U . . .
H3 H 1.3069 0.2832 0.7739 0.026 Uiso 1 1 calc R . . . .
C4 C 1.0300(13) 0.3268(3) 0.8007(4) 0.0261(17) Uani 1 1 d . . . . .
C5 C 0.9014(12) 0.3289(3) 0.7287(4) 0.0237(16) Uani 1 1 d . . . . .
C6 C 0.9648(13) 0.3031(3) 0.6633(5) 0.0269(18) Uani 1 1 d . . . . .
H6 H 1.0933 0.2849 0.6657 0.032 Uiso 1 1 calc R . . . .
C7 C 0.8446(13) 0.3036(4) 0.5961(5) 0.0321(19) Uani 1 1 d . . . . .
H7 H 0.8942 0.2855 0.5546 0.039 Uiso 1 1 calc R . . . .
C8 C 0.6510(12) 0.3301(4) 0.5874(5) 0.0276(18) Uani 1 1 d . . . . .
C9 C 0.5884(12) 0.3560(4) 0.6523(5) 0.0298(18) Uani 1 1 d . . . . .
C10 C 0.7077(13) 0.3551(3) 0.7198(5) 0.0278(18) Uani 1 1 d . . . . .
C11 C 0.5257(13) 0.3268(4) 0.5143(5) 0.035(2) Uani 1 1 d . . . . .
H11 H 0.5903 0.3089 0.4760 0.042 Uiso 1 1 calc R . . . .
C12 C 0.3380(13) 0.3452(4) 0.4949(5) 0.035(2) Uani 1 1 d . . . . .
H12 H 0.2706 0.3630 0.5326 0.042 Uiso 1 1 calc R . . . .
C13 C 0.2213(13) 0.3410(4) 0.4209(5) 0.0289(18) Uani 1 1 d . . . . .
C14 C 0.2920(13) 0.3119(4) 0.3596(6) 0.034(2) Uani 1 1 d . . . . .
H14 H 0.4201 0.2934 0.3645 0.041 Uiso 1 1 calc R . . . .
C15 C 0.1716(13) 0.3104(4) 0.2908(5) 0.0328(19) Uani 1 1 d . . . . .
H15 H 0.2248 0.2914 0.2507 0.039 Uiso 1 1 calc R . . . .
C16 C -0.0262(12) 0.3361(3) 0.2783(4) 0.0254(17) Uani 1 1 d . . . . .
C17 C -0.0934(12) 0.3639(4) 0.3414(4) 0.0267(17) Uani 1 1 d . . . . .
C18 C 0.0260(12) 0.3661(4) 0.4098(4) 0.0271(17) Uani 1 1 d . . . . .
C19 C -0.1455(10) 0.3336(3) 0.2079(4) 0.0254(17) Uani 1 1 d D . . . .
C20 C -0.3450(18) 0.3543(7) 0.1789(6) 0.028(4) Uiso 0.614(10) 1 d D U P A 1
H20 H -0.4307 0.3735 0.2099 0.034 Uiso 0.614(10) 1 calc R . P A 1
C21 C -0.4088(15) 0.3447(4) 0.1012(4) 0.043(2) Uani 1 1 d D U . . .
H21 H -0.5336 0.3564 0.0760 0.052 Uiso 0.614(10) 1 calc R . P A 1
H21A H -0.5275 0.3555 0.0713 0.052 Uiso 0.386(10) 1 calc R . P A 2
C22 C -0.2691(13) 0.3179(5) 0.0730(5) 0.046(2) Uani 1 1 d D U . . .
H22 H -0.2818 0.3062 0.0229 0.055 Uiso 0.614(10) 1 calc R . P A 1
H22A H -0.2645 0.3048 0.0239 0.055 Uiso 0.386(10) 1 calc R . P A 2
S3 S -0.0124(4) 0.47451(11) 0.62957(13) 0.0390(6) Uani 1 1 d . . . . .
F5 F -0.2238(7) 0.5592(2) 0.8431(3) 0.0322(11) Uani 1 1 d . . . . .
F6 F 0.0123(7) 0.5617(2) 0.9685(3) 0.0309(11) Uani 1 1 d . . . . .
C23 C -0.2351(16) 0.4870(4) 0.5762(5) 0.041(2) Uani 1 1 d . . . . .
H23 H -0.2543 0.4780 0.5251 0.049 Uiso 1 1 calc R . . . .
C24 C -0.3804(14) 0.5108(4) 0.6136(5) 0.037(2) Uani 1 1 d . . . . .
H24 H -0.5102 0.5197 0.5902 0.044 Uiso 1 1 calc R . . . .
C25 C -0.3251(10) 0.5225(3) 0.6947(4) 0.0123(13) Uani 1 1 d . U . . .
H25 H -0.4075 0.5390 0.7290 0.015 Uiso 1 1 calc R . . . .
C26 C -0.1090(13) 0.5020(4) 0.7091(5) 0.0281(18) Uani 1 1 d . . . . .
C27 C 0.0192(12) 0.5031(3) 0.7806(5) 0.0260(17) Uani 1 1 d . . . . .
C28 C 0.2163(13) 0.4754(4) 0.7898(5) 0.0328(19) Uani 1 1 d . . . . .
H28 H 0.2622 0.4554 0.7490 0.039 Uiso 1 1 calc R . . . .
C29 C 0.3422(13) 0.4770(4) 0.8562(5) 0.0304(19) Uani 1 1 d . . . . .
H29 H 0.4698 0.4582 0.8588 0.037 Uiso 1 1 calc R . . . .
C30 C 0.2807(12) 0.5067(4) 0.9209(5) 0.0266(17) Uani 1 1 d . . . . .
C31 C 0.0865(12) 0.5323(4) 0.9099(4) 0.0264(17) Uani 1 1 d . . . . .
C32 C -0.0379(11) 0.5310(4) 0.8440(5) 0.0267(17) Uani 1 1 d . . . . .
C33 C 0.4035(13) 0.5104(4) 0.9920(5) 0.0285(17) Uani 1 1 d . . . . .
H33 H 0.3436 0.5290 1.0310 0.034 Uiso 1 1 calc R . . . .
S2A S -0.3842(9) 0.3614(3) 0.1935(3) 0.0250(18) Uiso 0.386(10) 1 d D U P A 2
C20A C -0.119(3) 0.3126(13) 0.1349(6) 0.030(6) Uani 0.386(10) 1 d D U P A 2
H20A H 0.0052 0.2943 0.1272 0.036 Uiso 0.386(10) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C1 1.688(10) . ?
S1 C4 1.706(8) . ?
S2 C19 1.690(6) . ?
S2 C22 1.699(7) . ?
F1 C10 1.353(9) . ?
F2 C9 1.361(9) . ?
F3 C18 1.350(9) . ?
F4 C17 1.339(9) . ?
C1 H1 0.9300 . ?
C1 C2 1.357(14) . ?
C2 H2 0.9300 . ?
C2 C3 1.432(12) . ?
C3 H3 0.9300 . ?
C3 C4 1.465(11) . ?
C4 C5 1.469(11) . ?
C5 C6 1.402(11) . ?
C5 C10 1.389(11) . ?
C6 H6 0.9300 . ?
C6 C7 1.370(12) . ?
C7 H7 0.9300 . ?
C7 C8 1.392(12) . ?
C8 C9 1.392(12) . ?
C8 C11 1.475(12) . ?
C9 C10 1.371(12) . ?
C11 H11 0.9300 . ?
C11 C12 1.308(12) . ?
C12 H12 0.9300 . ?
C12 C13 1.465(12) . ?
C13 C14 1.390(13) . ?
C13 C18 1.391(12) . ?
C14 H14 0.9300 . ?
C14 C15 1.394(13) . ?
C15 H15 0.9300 . ?
C15 C16 1.412(12) . ?
C16 C17 1.395(11) . ?
C16 C19 1.415(10) . ?
C17 C18 1.386(11) . ?
C19 C20 1.432(9) . ?
C19 S2A 1.675(7) . ?
C19 C20A 1.414(10) . ?
C20 H20 0.9300 . ?
C20 C21 1.428(9) . ?
C21 H21 0.9300 . ?
C21 H21A 0.9300 . ?
C21 C22 1.238(14) . ?
C21 S2A 1.685(8) . ?
C22 H22 0.9300 . ?
C22 H22A 0.9300 . ?
C22 C20A 1.411(10) . ?
S3 C23 1.684(10) . ?
S3 C26 1.724(9) . ?
F5 C32 1.368(9) . ?
F6 C31 1.366(9) . ?
C23 H23 0.9300 . ?
C23 C24 1.326(13) . ?
C24 H24 0.9300 . ?
C24 C25 1.483(11) . ?
C25 H25 0.9300 . ?
C25 C26 1.483(10) . ?
C26 C27 1.459(12) . ?
C27 C28 1.423(12) . ?
C27 C32 1.377(11) . ?
C28 H28 0.9300 . ?
C28 C29 1.377(13) . ?
C29 H29 0.9300 . ?
C29 C30 1.425(11) . ?
C30 C31 1.389(11) . ?
C30 C33 1.438(12) . ?
C31 C32 1.364(12) . ?
C33 C33 1.348(17) 3_667 ?
C33 H33 0.9300 . ?
C20A H20A 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
C1 S1 C4 92.1(4) . . ?
C19 S2 C22 94.6(5) . . ?
S1 C1 H1 123.3 . . ?
C2 C1 S1 113.5(7) . . ?
C2 C1 H1 123.3 . . ?
C1 C2 H2 122.7 . . ?
C1 C2 C3 114.6(9) . . ?
C3 C2 H2 122.7 . . ?
C2 C3 H3 126.2 . . ?
C2 C3 C4 107.5(7) . . ?
C4 C3 H3 126.2 . . ?
C3 C4 S1 112.3(6) . . ?
C3 C4 C5 124.4(7) . . ?
C5 C4 S1 123.3(6) . . ?
C6 C5 C4 121.8(7) . . ?
C10 C5 C4 123.4(7) . . ?
C10 C5 C6 114.8(7) . . ?
C5 C6 H6 118.8 . . ?
C7 C6 C5 122.4(8) . . ?
C7 C6 H6 118.8 . . ?
C6 C7 H7 118.7 . . ?
C6 C7 C8 122.6(8) . . ?
C8 C7 H7 118.7 . . ?
C7 C8 C11 119.8(8) . . ?
C9 C8 C7 114.9(8) . . ?
C9 C8 C11 125.2(7) . . ?
F2 C9 C8 120.5(7) . . ?
F2 C9 C10 116.8(7) . . ?
C10 C9 C8 122.6(7) . . ?
F1 C10 C5 120.1(8) . . ?
F1 C10 C9 117.3(7) . . ?
C9 C10 C5 122.6(7) . . ?
C8 C11 H11 114.9 . . ?
C12 C11 C8 130.1(9) . . ?
C12 C11 H11 114.9 . . ?
C11 C12 H12 116.1 . . ?
C11 C12 C13 127.7(9) . . ?
C13 C12 H12 116.1 . . ?
C14 C13 C12 123.9(8) . . ?
C14 C13 C18 116.6(8) . . ?
C18 C13 C12 119.5(7) . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.2(8) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 118.0 . . ?
C14 C15 C16 124.0(8) . . ?
C16 C15 H15 118.0 . . ?
C15 C16 C19 122.8(7) . . ?
C17 C16 C15 114.1(7) . . ?
C17 C16 C19 123.1(7) . . ?
F4 C17 C16 120.7(7) . . ?
F4 C17 C18 117.0(7) . . ?
C18 C17 C16 122.3(7) . . ?
F3 C18 C13 120.1(7) . . ?
F3 C18 C17 117.2(7) . . ?
C17 C18 C13 122.7(7) . . ?
C16 C19 S2 121.8(5) . . ?
C16 C19 C20 135.4(7) . . ?
C16 C19 S2A 123.1(5) . . ?
C20 C19 S2 102.6(7) . . ?
C20A C19 C16 136.6(8) . . ?
C20A C19 S2A 100.3(8) . . ?
C19 C20 H20 120.9 . . ?
C21 C20 C19 118.2(11) . . ?
C21 C20 H20 120.9 . . ?
C20 C21 H21 125.9 . . ?
C22 C21 C20 108.1(10) . . ?
C22 C21 H21 125.9 . . ?
C22 C21 H21A 120.0 . . ?
C22 C21 S2A 120.1(8) . . ?
S2A C21 H21A 120.0 . . ?
S2 C22 H22 121.8 . . ?
C21 C22 S2 116.4(8) . . ?
C21 C22 H22 121.8 . . ?
C21 C22 H22A 129.0 . . ?
C21 C22 C20A 102.0(11) . . ?
C20A C22 H22A 129.0 . . ?
C23 S3 C26 92.4(4) . . ?
S3 C23 H23 123.1 . . ?
C24 C23 S3 113.7(7) . . ?
C24 C23 H23 123.1 . . ?
C23 C24 H24 121.7 . . ?
C23 C24 C25 116.5(8) . . ?
C25 C24 H24 121.7 . . ?
C24 C25 H25 127.7 . . ?
C26 C25 C24 104.5(6) . . ?
C26 C25 H25 127.7 . . ?
C25 C26 S3 112.8(6) . . ?
C27 C26 S3 120.2(6) . . ?
C27 C26 C25 127.0(7) . . ?
C28 C27 C26 122.0(7) . . ?
C32 C27 C26 123.4(7) . . ?
C32 C27 C28 114.6(8) . . ?
C27 C28 H28 118.4 . . ?
C29 C28 C27 123.1(8) . . ?
C29 C28 H28 118.4 . . ?
C28 C29 H29 119.4 . . ?
C28 C29 C30 121.3(8) . . ?
C30 C29 H29 119.4 . . ?
C29 C30 C33 124.5(8) . . ?
C31 C30 C29 113.8(8) . . ?
C31 C30 C33 121.7(7) . . ?
F6 C31 C30 118.6(7) . . ?
C32 C31 F6 116.5(7) . . ?
C32 C31 C30 124.9(7) . . ?
F5 C32 C27 120.7(7) . . ?
C31 C32 F5 117.0(7) . . ?
C31 C32 C27 122.3(7) . . ?
C30 C33 H33 116.6 . . ?
C33 C33 C30 126.7(10) 3_667 . ?
C33 C33 H33 116.6 3_667 . ?
C19 S2A C21 93.8(5) . . ?
C19 C20A H20A 118.1 . . ?
C22 C20A C19 123.8(13) . . ?
C22 C20A H20A 118.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C1 C2 C3 1.7(12) . . . . ?
S1 C4 C5 C6 -176.4(6) . . . . ?
S1 C4 C5 C10 2.1(11) . . . . ?
S2 C19 C20 C21 0.8(14) . . . . ?
F2 C9 C10 F1 -1.7(11) . . . . ?
F2 C9 C10 C5 179.1(7) . . . . ?
F4 C17 C18 F3 -0.6(11) . . . . ?
F4 C17 C18 C13 180.0(7) . . . . ?
C1 S1 C4 C3 0.2(7) . . . . ?
C1 S1 C4 C5 179.3(7) . . . . ?
C1 C2 C3 C4 -1.4(11) . . . . ?
C2 C3 C4 S1 0.6(8) . . . . ?
C2 C3 C4 C5 -178.4(7) . . . . ?
C3 C4 C5 C6 2.5(12) . . . . ?
C3 C4 C5 C10 -179.0(7) . . . . ?
C4 S1 C1 C2 -1.1(9) . . . . ?
C4 C5 C6 C7 178.5(7) . . . . ?
C4 C5 C10 F1 1.8(12) . . . . ?
C4 C5 C10 C9 -179.0(8) . . . . ?
C5 C6 C7 C8 0.4(13) . . . . ?
C6 C5 C10 F1 -179.6(7) . . . . ?
C6 C5 C10 C9 -0.4(11) . . . . ?
C6 C7 C8 C9 -0.1(12) . . . . ?
C6 C7 C8 C11 -177.4(8) . . . . ?
C7 C8 C9 F2 -178.7(7) . . . . ?
C7 C8 C9 C10 -0.4(12) . . . . ?
C7 C8 C11 C12 175.6(9) . . . . ?
C8 C9 C10 F1 179.9(7) . . . . ?
C8 C9 C10 C5 0.7(13) . . . . ?
C8 C11 C12 C13 179.6(8) . . . . ?
C9 C8 C11 C12 -1.3(15) . . . . ?
C10 C5 C6 C7 -0.1(11) . . . . ?
C11 C8 C9 F2 -1.6(13) . . . . ?
C11 C8 C9 C10 176.7(8) . . . . ?
C11 C12 C13 C14 4.9(15) . . . . ?
C11 C12 C13 C18 -176.6(9) . . . . ?
C12 C13 C14 C15 -179.5(8) . . . . ?
C12 C13 C18 F3 0.6(12) . . . . ?
C12 C13 C18 C17 180.0(8) . . . . ?
C13 C14 C15 C16 -1.4(13) . . . . ?
C14 C13 C18 F3 179.2(7) . . . . ?
C14 C13 C18 C17 -1.4(12) . . . . ?
C14 C15 C16 C17 0.2(12) . . . . ?
C14 C15 C16 C19 -179.7(8) . . . . ?
C15 C16 C17 F4 -179.3(7) . . . . ?
C15 C16 C17 C18 0.4(12) . . . . ?
C15 C16 C19 S2 -4.5(11) . . . . ?
C15 C16 C19 C20 179.4(12) . . . . ?
C15 C16 C19 S2A 177.3(7) . . . . ?
C15 C16 C19 C20A -4(2) . . . . ?
C16 C17 C18 F3 179.6(7) . . . . ?
C16 C17 C18 C13 0.2(13) . . . . ?
C16 C19 C20 C21 177.4(10) . . . . ?
C16 C19 S2A C21 177.4(7) . . . . ?
C16 C19 C20A C22 -178.1(14) . . . . ?
C17 C16 C19 S2 175.7(6) . . . . ?
C17 C16 C19 C20 -0.4(17) . . . . ?
C17 C16 C19 S2A -2.5(12) . . . . ?
C17 C16 C19 C20A 176(2) . . . . ?
C18 C13 C14 C15 1.9(12) . . . . ?
C19 S2 C22 C21 2.3(9) . . . . ?
C19 C16 C17 F4 0.5(12) . . . . ?
C19 C16 C17 C18 -179.8(8) . . . . ?
C19 C20 C21 C22 0.7(17) . . . . ?
C20 C21 C22 S2 -2.0(13) . . . . ?
C21 C22 C20A C19 1(3) . . . . ?
C22 S2 C19 C16 -178.8(7) . . . . ?
C22 S2 C19 C20 -1.6(9) . . . . ?
C22 C21 S2A C19 2.8(10) . . . . ?
S3 C23 C24 C25 0.1(12) . . . . ?
S3 C26 C27 C28 -7.6(11) . . . . ?
S3 C26 C27 C32 171.7(6) . . . . ?
F6 C31 C32 F5 0.2(11) . . . . ?
F6 C31 C32 C27 179.6(7) . . . . ?
C23 S3 C26 C25 -0.2(6) . . . . ?
C23 S3 C26 C27 179.5(7) . . . . ?
C23 C24 C25 C26 -0.3(10) . . . . ?
C24 C25 C26 S3 0.3(8) . . . . ?
C24 C25 C26 C27 -179.4(8) . . . . ?
C25 C26 C27 C28 172.0(7) . . . . ?
C25 C26 C27 C32 -8.6(13) . . . . ?
C26 S3 C23 C24 0.1(8) . . . . ?
C26 C27 C28 C29 178.4(8) . . . . ?
C26 C27 C32 F5 0.8(12) . . . . ?
C26 C27 C32 C31 -178.7(8) . . . . ?
C27 C28 C29 C30 0.3(13) . . . . ?
C28 C27 C32 F5 -179.9(7) . . . . ?
C28 C27 C32 C31 0.7(12) . . . . ?
C28 C29 C30 C31 0.6(12) . . . . ?
C28 C29 C30 C33 -179.8(8) . . . . ?
C29 C30 C31 F6 179.7(7) . . . . ?
C29 C30 C31 C32 -0.9(12) . . . . ?
C29 C30 C33 C33 3.6(16) . . . 3_667 ?
C30 C31 C32 F5 -179.3(7) . . . . ?
C30 C31 C32 C27 0.2(13) . . . . ?
C31 C30 C33 C33 -176.8(10) . . . 3_667 ?
C32 C27 C28 C29 -0.9(12) . . . . ?
C33 C30 C31 F6 0.1(12) . . . . ?
C33 C30 C31 C32 179.5(8) . . . . ?
S2A C19 C20A C22 0(3) . . . . ?
S2A C21 C22 C20A -2.6(17) . . . . ?
C20A C19 S2A C21 -1.5(14) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.9922(7)
2 0.0078(7)

