# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2017

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1531578'
_audit_update_record             
;
2017-02-07 deposited with the CCDC.
2017-06-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H17 N O3 S'
_chemical_formula_weight         339.39

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   7.83330(10)
_cell_length_b                   8.7742(2)
_cell_length_c                   23.1441(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.4750(10)
_cell_angle_gamma                90
_cell_volume                     1583.46(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4262
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      23.27

_exptl_crystal_description       platelet
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_F_000             712
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.222
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.934
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19332
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.768
_diffrn_reflns_theta_max         23.351
_diffrn_reflns_theta_full        23.351
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2296
_reflns_number_gt                1865
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0454P)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_number_reflns         2296
_refine_ls_number_parameters     218
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0328
_refine_ls_wR_factor_ref         0.0909
_refine_ls_wR_factor_gt          0.0849
_refine_ls_goodness_of_fit_ref   1.235
_refine_ls_restrained_S_all      1.235
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S S 0.96022(6) 0.71264(6) 0.62933(2) 0.02889(19) Uani 1 1 d . . . . .
O3 O 0.99352(17) 0.86878(15) 0.61746(6) 0.0340(4) Uani 1 1 d . . . . .
O2 O 1.09307(17) 0.61573(16) 0.65428(6) 0.0356(4) Uani 1 1 d . . . . .
O1 O 0.53425(19) 0.85731(16) 0.35434(6) 0.0399(4) Uani 1 1 d . . . . .
N N 0.8894(2) 0.63751(18) 0.56590(7) 0.0265(4) Uani 1 1 d . . . . .
C9 C 0.7517(2) 0.4740(2) 0.50134(8) 0.0247(5) Uani 1 1 d . . . . .
C8 C 0.8485(2) 0.4823(2) 0.55537(9) 0.0246(5) Uani 1 1 d . . . . .
C10 C 0.6419(2) 0.6812(2) 0.42440(9) 0.0263(5) Uani 1 1 d . . . . .
C3 C 0.7298(2) 0.6286(2) 0.47904(8) 0.0253(5) Uani 1 1 d . . . . .
C14 C 0.7860(3) 0.7019(2) 0.67104(9) 0.0257(5) Uani 1 1 d . . . . .
C4 C 0.6997(3) 0.3305(2) 0.48004(9) 0.0309(5) Uani 1 1 d . . . . .
H4 H 0.6365 0.3207 0.4441 0.037 Uiso 1 1 calc R U . . .
C2 C 0.8114(2) 0.7219(2) 0.51921(8) 0.0269(5) Uani 1 1 d . . . . .
H2 H 0.8153 0.8275 0.5162 0.032 Uiso 1 1 calc R U . . .
C17 C 0.5093(3) 0.6881(2) 0.73885(9) 0.0301(5) Uani 1 1 d . . . . .
C15 C 0.7886(3) 0.5999(2) 0.71698(9) 0.0319(5) Uani 1 1 d . . . . .
H15 H 0.8821 0.5356 0.7252 0.038 Uiso 1 1 calc R U . . .
C19 C 0.6445(3) 0.7972(2) 0.65877(9) 0.0292(5) Uani 1 1 d . . . . .
H19 H 0.6419 0.8659 0.6281 0.035 Uiso 1 1 calc R U . . .
C11 C 0.5592(2) 0.6033(2) 0.38101(9) 0.0306(5) Uani 1 1 d . . . . .
H11 H 0.5494 0.4977 0.3797 0.037 Uiso 1 1 calc R U . . .
C13 C 0.6307(3) 0.8472(2) 0.40976(9) 0.0336(6) Uani 1 1 d . . . . .
H13A H 0.5736 0.9024 0.4387 0.040 Uiso 1 1 calc R U . . .
H13B H 0.7444 0.8898 0.4081 0.040 Uiso 1 1 calc R U . . .
C18 C 0.5085(3) 0.7892(2) 0.69239(9) 0.0308(5) Uani 1 1 d . . . . .
H18 H 0.4144 0.8525 0.6839 0.037 Uiso 1 1 calc R U . . .
C16 C 0.6516(3) 0.5943(2) 0.75058(9) 0.0335(5) Uani 1 1 d . . . . .
H16 H 0.6548 0.5265 0.7816 0.040 Uiso 1 1 calc R U . . .
C7 C 0.8927(3) 0.3544(2) 0.58905(9) 0.0310(5) Uani 1 1 d . . . . .
H7 H 0.9568 0.3626 0.6249 0.037 Uiso 1 1 calc R U . . .
C5 C 0.7441(3) 0.2035(2) 0.51337(10) 0.0357(6) Uani 1 1 d . . . . .
H5 H 0.7104 0.1077 0.4994 0.043 Uiso 1 1 calc R U . . .
C6 C 0.8375(3) 0.2150(2) 0.56709(10) 0.0335(6) Uani 1 1 d . . . . .
H6 H 0.8634 0.1272 0.5887 0.040 Uiso 1 1 calc R U . . .
C12 C 0.4852(3) 0.7076(2) 0.33512(9) 0.0333(5) Uani 1 1 d . . . . .
H12A H 0.5301 0.6849 0.2984 0.040 Uiso 1 1 calc R U . . .
H12B H 0.3613 0.6981 0.3302 0.040 Uiso 1 1 calc R U . . .
C20 C 0.3616(3) 0.6804(3) 0.77518(10) 0.0421(6) Uani 1 1 d . . . . .
H20A H 0.3342 0.7812 0.7876 0.051 Uiso 1 1 calc R U . . .
H20C H 0.3919 0.6176 0.8086 0.051 Uiso 1 1 calc R U . . .
H20B H 0.2639 0.6375 0.7527 0.051 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
S O2 1.4230(14) . ?
S O3 1.4262(15) . ?
S N 1.6558(17) . ?
S C14 1.748(2) . ?
O1 C13 1.428(2) . ?
O1 C12 1.428(2) . ?
N C2 1.401(2) . ?
N C8 1.415(2) . ?
C9 C4 1.399(3) . ?
C9 C8 1.401(3) . ?
C9 C3 1.456(3) . ?
C8 C7 1.391(3) . ?
C10 C11 1.331(3) . ?
C10 C3 1.456(3) . ?
C10 C13 1.496(3) . ?
C3 C2 1.353(3) . ?
C14 C15 1.388(3) . ?
C14 C19 1.396(3) . ?
C4 C5 1.380(3) . ?
C4 H4 0.9300 . ?
C2 H2 0.9300 . ?
C17 C16 1.391(3) . ?
C17 C18 1.393(3) . ?
C17 C20 1.496(3) . ?
C15 C16 1.385(3) . ?
C15 H15 0.9300 . ?
C19 C18 1.379(3) . ?
C19 H19 0.9300 . ?
C11 C12 1.478(3) . ?
C11 H11 0.9300 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C18 H18 0.9300 . ?
C16 H16 0.9300 . ?
C7 C6 1.378(3) . ?
C7 H7 0.9300 . ?
C5 C6 1.385(3) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20C 0.9600 . ?
C20 H20B 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
O2 S O3 120.80(9) . . ?
O2 S N 106.99(9) . . ?
O3 S N 105.29(8) . . ?
O2 S C14 108.84(9) . . ?
O3 S C14 108.97(9) . . ?
N S C14 104.76(9) . . ?
C13 O1 C12 109.04(15) . . ?
C2 N C8 107.52(16) . . ?
C2 N S 123.91(14) . . ?
C8 N S 125.95(14) . . ?
C4 C9 C8 118.42(18) . . ?
C4 C9 C3 133.91(18) . . ?
C8 C9 C3 107.67(16) . . ?
C7 C8 C9 122.88(18) . . ?
C7 C8 N 129.77(19) . . ?
C9 C8 N 107.34(16) . . ?
C11 C10 C3 130.4(2) . . ?
C11 C10 C13 108.40(18) . . ?
C3 C10 C13 121.21(18) . . ?
C2 C3 C9 106.76(17) . . ?
C2 C3 C10 123.92(19) . . ?
C9 C3 C10 129.31(18) . . ?
C15 C14 C19 119.7(2) . . ?
C15 C14 S 120.17(16) . . ?
C19 C14 S 120.11(16) . . ?
C5 C4 C9 118.7(2) . . ?
C5 C4 H4 120.6 . . ?
C9 C4 H4 120.6 . . ?
C3 C2 N 110.65(18) . . ?
C3 C2 H2 124.7 . . ?
N C2 H2 124.7 . . ?
C16 C17 C18 118.1(2) . . ?
C16 C17 C20 120.8(2) . . ?
C18 C17 C20 121.06(19) . . ?
C16 C15 C14 119.8(2) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C18 C19 C14 119.7(2) . . ?
C18 C19 H19 120.2 . . ?
C14 C19 H19 120.2 . . ?
C10 C11 C12 110.70(19) . . ?
C10 C11 H11 124.6 . . ?
C12 C11 H11 124.6 . . ?
O1 C13 C10 106.16(16) . . ?
O1 C13 H13A 110.5 . . ?
C10 C13 H13A 110.5 . . ?
O1 C13 H13B 110.5 . . ?
C10 C13 H13B 110.5 . . ?
H13A C13 H13B 108.7 . . ?
C19 C18 C17 121.4(2) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C15 C16 C17 121.2(2) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 H16 119.4 . . ?
C6 C7 C8 117.2(2) . . ?
C6 C7 H7 121.4 . . ?
C8 C7 H7 121.4 . . ?
C4 C5 C6 121.8(2) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C7 C6 C5 121.1(2) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
O1 C12 C11 105.68(17) . . ?
O1 C12 H12A 110.6 . . ?
C11 C12 H12A 110.6 . . ?
O1 C12 H12B 110.6 . . ?
C11 C12 H12B 110.6 . . ?
H12A C12 H12B 108.7 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20C C20 H20B 109.5 . . ?

_refine_diff_density_max         0.185
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.040



####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1531577'
_audit_update_record             
;
2017-02-07 deposited with the CCDC.
2017-06-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H16 F3 N O3 S'
_chemical_formula_weight         407.40

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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                   8.5679(12)
_cell_length_b                   12.3701(14)
_cell_length_c                   18.181(3)
_cell_angle_alpha                83.843(7)
_cell_angle_beta                 89.595(12)
_cell_angle_gamma                80.871(9)
_cell_volume                     1891.4(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3259
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      27.97

_exptl_crystal_description       platelet
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_F_000             840
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.221
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.932
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31491
_diffrn_reflns_av_unetI/netI     0.1795
_diffrn_reflns_av_R_equivalents  0.1039
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.677
_diffrn_reflns_theta_max         28.604
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.916
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             17775
_reflns_number_gt                5497
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.939
_reflns_Friedel_fraction_max     0.887
_reflns_Friedel_fraction_full    0.980

_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.1074P)²] 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 1862 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.35(7)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         17775
_refine_ls_number_parameters     1029
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.2446
_refine_ls_R_factor_gt           0.0738
_refine_ls_wR_factor_ref         0.2621
_refine_ls_wR_factor_gt          0.1707
_refine_ls_goodness_of_fit_ref   0.892
_refine_ls_restrained_S_all      0.894
_refine_ls_shift/su_max          0.035
_refine_ls_shift/su_mean         0.002

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 1.0436(4) 0.0689(3) 0.58615(18) 0.1022(12) Uani 1 1 d . . . . .
O1 O 1.1470(11) -0.0228(8) 0.6241(5) 0.119(3) Uani 1 1 d . . . . .
O2 O 1.0994(12) 0.1372(8) 0.5248(5) 0.125(3) Uani 1 1 d . . . . .
O9 O 0.6673(12) 0.4483(9) 0.5495(5) 0.125(3) Uani 1 1 d . . . . .
N1 N 0.9879(12) 0.1554(8) 0.6495(5) 0.095(3) Uani 1 1 d . . . . .
C2 C 0.9054(15) 0.2616(11) 0.6281(7) 0.095(4) Uani 1 1 d . . . . .
H2 H 0.9126 0.3000 0.5816 0.114 Uiso 1 1 calc R U . . .
C3 C 0.8149(14) 0.3010(9) 0.6829(6) 0.080(3) Uani 1 1 d . . . . .
C4 C 0.7632(14) 0.1992(11) 0.8128(6) 0.089(4) Uani 1 1 d . . . . .
H4 H 0.6942 0.2569 0.8298 0.107 Uiso 1 1 calc R U . . .
C5 C 0.8023(16) 0.1009(12) 0.8561(7) 0.096(4) Uani 1 1 d . . . . .
C6 C 0.9031(18) 0.0141(12) 0.8330(7) 0.104(4) Uani 1 1 d . . . . .
H6 H 0.9239 -0.0519 0.8637 0.124 Uiso 1 1 calc R U . . .
C7 C 0.9734(16) 0.0230(10) 0.7659(7) 0.101(4) Uani 1 1 d . . . . .
H7 H 1.0444 -0.0349 0.7504 0.122 Uiso 1 1 calc R U . . .
C8 C 0.9349(14) 0.1222(10) 0.7212(6) 0.089(3) Uani 1 1 d . . . . .
C9 C 0.8294(14) 0.2105(9) 0.7427(6) 0.081(3) Uani 1 1 d . . . . .
C10 C 0.7232(14) 0.4113(10) 0.6804(7) 0.083(3) Uani 1 1 d . . . . .
C11 C 0.6356(16) 0.4423(10) 0.7355(7) 0.093(4) Uani 1 1 d . . . . .
C12 C 0.548(2) 0.4840(12) 0.7877(8) 0.109(4) Uani 1 1 d DG . . . .
H12A H 0.4382 0.4838 0.7874 0.131 Uiso 1 1 d DG U . . .
H12B H 0.6063 0.5179 0.8211 0.131 Uiso 1 1 d DG U . . .
C13 C 0.7307(19) 0.4875(11) 0.6110(7) 0.109(4) Uani 1 1 d . . . . .
H13A H 0.6725 0.5595 0.6180 0.131 Uiso 1 1 calc R U . . .
H13B H 0.8399 0.4956 0.6013 0.131 Uiso 1 1 calc R U . . .
C14 C 0.8719(15) 0.0286(10) 0.5583(6) 0.083(3) Uani 1 1 d . . . . .
C15 C 0.826(2) -0.0675(11) 0.5922(7) 0.097(4) Uani 1 1 d . . . . .
H15 H 0.8891 -0.1130 0.6280 0.116 Uiso 1 1 calc R U . . .
C16 C 0.686(2) -0.0922(13) 0.5711(8) 0.107(5) Uani 1 1 d . . . . .
H16 H 0.6518 -0.1546 0.5949 0.128 Uiso 1 1 calc R U . . .
C17 C 0.591(2) -0.0306(18) 0.5172(11) 0.121(5) Uani 1 1 d . . . . .
C18 C 0.640(3) 0.0655(14) 0.4842(9) 0.120(5) Uani 1 1 d . . . . .
H18 H 0.5766 0.1095 0.4476 0.144 Uiso 1 1 calc R U . . .
C19 C 0.776(2) 0.0957(12) 0.5046(8) 0.106(4) Uani 1 1 d . . . . .
H19 H 0.8051 0.1609 0.4830 0.127 Uiso 1 1 calc R U . . .
C20 C 0.441(2) -0.0673(17) 0.4953(11) 0.153(7) Uani 1 1 d . . . . .
H20A H 0.3683 -0.0047 0.4739 0.230 Uiso 1 1 calc R U . . .
H20B H 0.3941 -0.1010 0.5383 0.230 Uiso 1 1 calc R U . . .
H20C H 0.4634 -0.1195 0.4598 0.230 Uiso 1 1 calc R U . . .
C21 C 0.729(3) 0.0863(17) 0.9303(9) 0.128(6) Uani 1 1 d . . . . .
F1 F 0.7175(17) 0.1644(10) 0.9689(5) 0.189(6) Uani 1 1 d . . . . .
F2 F 0.574(2) 0.0817(15) 0.9212(7) 0.235(7) Uani 1 1 d . . . . .
F3 F 0.774(2) -0.0032(11) 0.9681(6) 0.268(10) Uani 1 1 d . . . . .
S2 S -0.0191(4) 0.6287(3) 0.74483(19) 0.0956(10) Uani 1 1 d . . . . .
O3 O -0.0437(11) 0.6668(7) 0.6681(5) 0.112(3) Uani 1 1 d . . . . .
O4 O -0.1466(11) 0.6363(7) 0.7956(6) 0.119(3) Uani 1 1 d . . . . .
O10 O 0.3770(14) 0.4097(12) 0.5661(6) 0.168(5) Uani 1 1 d . . . . .
N2 N 0.0543(11) 0.4957(7) 0.7459(5) 0.083(3) Uani 1 1 d . . . . .
C2B C 0.1493(14) 0.4517(9) 0.6910(6) 0.081(3) Uani 1 1 d . . . . .
H2B H 0.1589 0.4884 0.6442 0.097 Uiso 1 1 calc R U . . .
C3B C 0.2260(14) 0.3499(9) 0.7131(5) 0.075(3) Uani 1 1 d . . . . .
C4B C 0.2117(14) 0.2321(9) 0.8416(6) 0.084(3) Uani 1 1 d . . . . .
H4B H 0.2744 0.1681 0.8294 0.100 Uiso 1 1 calc R U . . .
C5B C 0.1480(16) 0.2383(10) 0.9114(6) 0.090(4) Uani 1 1 d . . . . .
C6B C 0.0411(15) 0.3294(11) 0.9297(7) 0.098(4) Uani 1 1 d . . . . .
H6B H -0.0045 0.3289 0.9762 0.117 Uiso 1 1 calc R U . . .
C7B C 0.0039(15) 0.4206(11) 0.8772(7) 0.098(4) Uani 1 1 d . . . . .
H7B H -0.0665 0.4821 0.8879 0.118 Uiso 1 1 calc R U . . .
C8B C 0.0748(14) 0.4167(9) 0.8092(6) 0.083(3) Uani 1 1 d . . . . .
C9B C 0.1791(13) 0.3244(9) 0.7903(6) 0.075(3) Uani 1 1 d . . . . .
C10B C 0.3238(14) 0.2775(10) 0.6643(5) 0.080(3) Uani 1 1 d D . . . .
C11B C 0.3982(15) 0.1792(11) 0.6909(7) 0.090(4) Uani 1 1 d . . . . .
C12B C 0.4721(19) 0.0792(11) 0.7081(8) 0.108(4) Uani 1 1 d DG . . . .
H12C H 0.5810 0.0693 0.7233 0.130 Uiso 1 1 d DG U . . .
H12D H 0.4098 0.0260 0.6944 0.130 Uiso 1 1 d DG U . . .
C13B C 0.323(2) 0.3130(11) 0.5816(6) 0.183(11) Uani 1 1 d D . . . .
H13C H 0.3881 0.2565 0.5570 0.219 Uiso 1 1 calc R U . . .
H13D H 0.2157 0.3204 0.5625 0.219 Uiso 1 1 calc R U . . .
C14B C 0.1308(15) 0.6898(9) 0.7782(6) 0.084(4) Uani 1 1 d . . . . .
C15B C 0.1338(19) 0.7086(11) 0.8511(7) 0.100(4) Uani 1 1 d . . . . .
H15B H 0.0535 0.6905 0.8824 0.120 Uiso 1 1 calc R U . . .
C16B C 0.257(2) 0.7548(12) 0.8782(8) 0.110(4) Uani 1 1 d . . . . .
H16B H 0.2587 0.7666 0.9279 0.132 Uiso 1 1 calc R U . . .
C17B C 0.379(2) 0.7838(10) 0.8310(9) 0.104(4) Uani 1 1 d . . . . .
C18B C 0.369(2) 0.7688(11) 0.7585(8) 0.109(4) Uani 1 1 d . . . . .
H18B H 0.4442 0.7916 0.7260 0.130 Uiso 1 1 calc R U . . .
C19B C 0.2498(17) 0.7213(11) 0.7315(7) 0.095(4) Uani 1 1 d . . . . .
H19B H 0.2484 0.7099 0.6817 0.114 Uiso 1 1 calc R U . . .
C20B C 0.508(2) 0.8344(14) 0.8606(11) 0.148(6) Uani 1 1 d . . . . .
H20D H 0.6009 0.7801 0.8686 0.221 Uiso 1 1 calc R U . . .
H20E H 0.4755 0.8622 0.9066 0.221 Uiso 1 1 calc R U . . .
H20F H 0.5301 0.8938 0.8257 0.221 Uiso 1 1 calc R U . . .
C21B C 0.180(3) 0.1388(17) 0.9672(9) 0.128(6) Uani 1 1 d . . . . .
F4 F 0.2268(16) 0.0481(8) 0.9414(6) 0.180(5) Uani 1 1 d . . . . .
F5 F 0.2946(18) 0.1510(9) 1.0102(6) 0.185(5) Uani 1 1 d . . . . .
F6 F 0.0657(16) 0.1282(11) 1.0120(7) 0.252(8) Uani 1 1 d . . . . .
S3 S 1.0009(4) 0.5728(3) 0.08241(18) 0.1015(12) Uani 1 1 d . . . . .
O5 O 1.1237(11) 0.4827(8) 0.1011(5) 0.115(3) Uani 1 1 d . . . . .
O6 O 1.0285(12) 0.6613(8) 0.0280(4) 0.123(3) Uani 1 1 d . . . . .
O11 O 0.9443(12) 0.4359(7) 0.4610(4) 0.119(3) Uani 1 1 d . . . . .
N3 N 0.9597(12) 0.6294(8) 0.1610(5) 0.096(3) Uani 1 1 d . . . . .
C2C C 0.9659(14) 0.5619(9) 0.2301(6) 0.087(3) Uani 1 1 d . . . . .
H2C H 1.0194 0.4902 0.2393 0.105 Uiso 1 1 calc R U . . .
C3C C 0.8805(13) 0.6200(9) 0.2800(6) 0.076(3) Uani 1 1 d . . . . .
C4C C 0.7239(16) 0.8181(10) 0.2670(7) 0.098(4) Uani 1 1 d . . . . .
H4C H 0.6881 0.8173 0.3155 0.118 Uiso 1 1 calc R U . . .
C5C C 0.6861(17) 0.9114(11) 0.2159(8) 0.102(4) Uani 1 1 d . . . . .
C6C C 0.7252(18) 0.9113(12) 0.1424(8) 0.112(5) Uani 1 1 d . . . . .
H6C H 0.6898 0.9726 0.1092 0.135 Uiso 1 1 calc R U . . .
C7C C 0.8167(17) 0.8207(11) 0.1180(8) 0.106(4) Uani 1 1 d . . . . .
H7C H 0.8490 0.8213 0.0690 0.127 Uiso 1 1 calc R U . . .
C8C C 0.8598(14) 0.7280(10) 0.1686(6) 0.087(3) Uani 1 1 d . . . . .
C9C C 0.8175(13) 0.7261(9) 0.2424(6) 0.078(3) Uani 1 1 d . . . . .
C10C C 0.8693(14) 0.5775(11) 0.3587(6) 0.086(4) Uani 1 1 d . . . . .
C11C C 0.7982(16) 0.6388(11) 0.4075(7) 0.098(4) Uani 1 1 d . . . . .
C12C C 0.728(2) 0.6934(14) 0.4601(8) 0.137(6) Uani 1 1 d DG . . . .
H12F H 0.8024 0.7200 0.4901 0.164 Uiso 1 1 d DG U . . .
H12E H 0.6162 0.7156 0.4579 0.164 Uiso 1 1 d DG U . . .
C13C C 0.9530(16) 0.4636(10) 0.3823(6) 0.095(4) Uani 1 1 d . . . . .
H13E H 0.9060 0.4112 0.3570 0.114 Uiso 1 1 calc R U . . .
H13F H 1.0630 0.4581 0.3679 0.114 Uiso 1 1 calc R U . . .
C14C C 0.8319(16) 0.5283(10) 0.0556(6) 0.092(4) Uani 1 1 d . . . . .
C15C C 0.801(2) 0.4245(12) 0.0874(7) 0.113(5) Uani 1 1 d . . . . .
H15C H 0.8692 0.3835 0.1234 0.135 Uiso 1 1 calc R U . . .
C16C C 0.666(3) 0.3828(16) 0.0644(11) 0.135(6) Uani 1 1 d . . . . .
H16C H 0.6495 0.3129 0.0834 0.162 Uiso 1 1 calc R U . . .
C17C C 0.555(3) 0.449(2) 0.0112(12) 0.142(7) Uani 1 1 d . . . . .
C18C C 0.598(3) 0.5477(18) -0.0153(10) 0.125(5) Uani 1 1 d . . . . .
H18C H 0.5332 0.5904 -0.0518 0.150 Uiso 1 1 calc R U . . .
C19C C 0.726(2) 0.5901(13) 0.0063(7) 0.108(5) Uani 1 1 d . . . . .
H19C H 0.7415 0.6606 -0.0127 0.129 Uiso 1 1 calc R U . . .
C20C C 0.421(2) 0.400(2) -0.0096(13) 0.189(10) Uani 1 1 d . . . . .
H20G H 0.3386 0.4574 -0.0299 0.284 Uiso 1 1 calc R U . . .
H20H H 0.3827 0.3607 0.0332 0.284 Uiso 1 1 calc R U . . .
H20I H 0.4532 0.3508 -0.0460 0.284 Uiso 1 1 calc R U . . .
C21C C 0.589(3) 1.0087(15) 0.2422(10) 0.128(6) Uani 1 1 d . . . . .
F7 F 0.4551(15) 0.9974(9) 0.2694(9) 0.212(6) Uani 1 1 d . . . . .
F8 F 0.6553(17) 1.0478(9) 0.2962(8) 0.197(5) Uani 1 1 d . . . . .
F9 F 0.5632(19) 1.0933(9) 0.1916(7) 0.239(7) Uani 1 1 d . . . . .
S4 S 0.5475(4) 0.3789(3) 0.32431(18) 0.0989(11) Uani 1 1 d . . . . .
O7 O 0.6001(12) 0.3403(7) 0.3986(5) 0.115(3) Uani 1 1 d . . . . .
O8 O 0.6552(11) 0.3777(8) 0.2649(5) 0.117(3) Uani 1 1 d . . . . .
N4 N 0.4708(12) 0.5087(8) 0.3281(5) 0.093(3) Uani 1 1 d . . . . .
C2D C 0.3869(16) 0.5497(11) 0.3915(6) 0.093(4) Uani 1 1 d . . . . .
H2D H 0.3933 0.5119 0.4388 0.111 Uiso 1 1 calc R U . . .
C3D C 0.2999(13) 0.6478(9) 0.3740(5) 0.073(3) Uani 1 1 d . . . . .
C4D C 0.2698(14) 0.7697(9) 0.2469(6) 0.081(3) Uani 1 1 d . . . . .
H4D H 0.2041 0.8289 0.2639 0.097 Uiso 1 1 calc R U . . .
C5D C 0.3131(16) 0.7739(10) 0.1729(6) 0.090(4) Uani 1 1 d . . . . .
C6D C 0.4137(16) 0.6866(11) 0.1491(6) 0.099(4) Uani 1 1 d . . . . .
H6D H 0.4423 0.6904 0.0996 0.119 Uiso 1 1 calc R U . . .
C7D C 0.4738(16) 0.5944(10) 0.1951(6) 0.097(4) Uani 1 1 d . . . . .
H7D H 0.5431 0.5370 0.1778 0.116 Uiso 1 1 calc R U . . .
C8D C 0.4270(14) 0.5901(9) 0.2685(6) 0.078(3) Uani 1 1 d . . . . .
C9D C 0.3242(13) 0.6777(8) 0.2954(6) 0.070(3) Uani 1 1 d . . . . .
C10D C 0.2078(15) 0.7116(10) 0.4269(5) 0.087(3) Uani 1 1 d D U . . .
C11D C 0.1247(17) 0.8084(13) 0.4079(6) 0.094(4) Uani 1 1 d . . . . .
C12D C 0.041(2) 0.9035(14) 0.3970(9) 0.123(5) Uani 1 1 d DG . . . .
H12G H -0.0577 0.9026 0.3732 0.148 Uiso 1 1 d DG U . . .
H12H H 0.0783 0.9605 0.4189 0.148 Uiso 1 1 d DG U . . .
C13D C 0.219(2) 0.6678(11) 0.5083(6) 0.161(8) Uani 1 1 d D U . . .
H13G H 0.3283 0.6523 0.5249 0.193 Uiso 1 1 calc R U . . .
H13H H 0.1613 0.7212 0.5380 0.193 Uiso 1 1 calc R U . . .
C14D C 0.3872(15) 0.3156(10) 0.3014(7) 0.090(4) Uani 1 1 d . . . . .
C15D C 0.302(2) 0.2666(12) 0.3611(7) 0.109(5) Uani 1 1 d . . . . .
H15D H 0.3300 0.2666 0.4105 0.131 Uiso 1 1 calc R U . . .
C16D C 0.177(2) 0.2196(12) 0.3399(9) 0.112(5) Uani 1 1 d . . . . .
H16D H 0.1159 0.1895 0.3769 0.134 Uiso 1 1 calc R U . . .
C17D C 0.135(2) 0.2143(12) 0.2676(10) 0.108(4) Uani 1 1 d . . . . .
C18D C 0.221(2) 0.2621(13) 0.2112(8) 0.103(4) Uani 1 1 d . . . . .
H18D H 0.1944 0.2614 0.1618 0.124 Uiso 1 1 calc R U . . .
C19D C 0.346(2) 0.3097(11) 0.2302(7) 0.102(4) Uani 1 1 d . . . . .
H19D H 0.4053 0.3396 0.1926 0.123 Uiso 1 1 calc R U . . .
C20D C -0.007(2) 0.1640(13) 0.2475(10) 0.133(6) Uani 1 1 d . . . . .
H20L H -0.0631 0.1443 0.2917 0.199 Uiso 1 1 calc R U . . .
H20M H 0.0273 0.0994 0.2232 0.199 Uiso 1 1 calc R U . . .
H20N H -0.0764 0.2165 0.2150 0.199 Uiso 1 1 calc R U . . .
C21D C 0.261(3) 0.8715(14) 0.1218(8) 0.127(6) Uani 1 1 d . . . . .
F10 F 0.1601(19) 0.9465(9) 0.1468(5) 0.224(7) Uani 1 1 d . . . . .
F11 F 0.3719(14) 0.9172(10) 0.0919(8) 0.211(7) Uani 1 1 d . . . . .
F12 F 0.1846(16) 0.8515(8) 0.0637(6) 0.177(4) Uani 1 1 d . . . . .
O12 O 0.1511(17) 0.5700(14) 0.5149(6) 0.178(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O1 1.439(9) . ?
S1 O2 1.451(9) . ?
S1 N1 1.671(9) . ?
S1 C14 1.723(14) . ?
O9 C13 1.410(15) . ?
N1 C2 1.405(15) . ?
N1 C8 1.417(14) . ?
C2 C3 1.344(15) . ?
C2 H2 0.9300 . ?
C3 C10 1.459(15) . ?
C3 C9 1.465(15) . ?
C4 C5 1.371(17) . ?
C4 C9 1.393(15) . ?
C4 H4 0.9300 . ?
C5 C6 1.368(18) . ?
C5 C21 1.491(19) . ?
C6 C7 1.359(17) . ?
C6 H6 0.9300 . ?
C7 C8 1.392(16) . ?
C7 H7 0.9300 . ?
C8 C9 1.392(15) . ?
C10 C11 1.302(16) . ?
C10 C13 1.499(17) . ?
C11 C12 1.305(17) . ?
C12 H12A 0.9390 . ?
C12 H12B 0.9616 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.391(18) . ?
C14 C19 1.395(17) . ?
C15 C16 1.35(2) . ?
C15 H15 0.9300 . ?
C16 C17 1.36(2) . ?
C16 H16 0.9300 . ?
C17 C18 1.39(2) . ?
C17 C20 1.51(2) . ?
C18 C19 1.34(2) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 F3 1.245(18) . ?
C21 F1 1.24(2) . ?
C21 F2 1.35(2) . ?
S2 O3 1.431(9) . ?
S2 O4 1.423(9) . ?
S2 N2 1.664(9) . ?
S2 C14B 1.734(14) . ?
O10 C13B 1.353(19) . ?
N2 C2B 1.386(14) . ?
N2 C8B 1.420(14) . ?
C2B C3B 1.346(15) . ?
C2B H2B 0.9300 . ?
C3B C9B 1.471(13) . ?
C3B C10B 1.488(15) . ?
C4B C5B 1.384(15) . ?
C4B C9B 1.388(14) . ?
C4B H4B 0.9300 . ?
C5B C6B 1.402(16) . ?
C5B C21B 1.498(19) . ?
C6B C7B 1.394(17) . ?
C6B H6B 0.9300 . ?
C7B C8B 1.377(15) . ?
C7B H7B 0.9300 . ?
C8B C9B 1.406(14) . ?
C10B C11B 1.323(16) . ?
C10B C13B 1.521(7) . ?
C11B C12B 1.304(17) . ?
C12B H12C 0.9601 . ?
C12B H12D 0.9639 . ?
C13B H13C 0.9700 . ?
C13B H13D 0.9700 . ?
C14B C15B 1.371(16) . ?
C14B C19B 1.398(16) . ?
C15B C16B 1.393(19) . ?
C15B H15B 0.9300 . ?
C16B C17B 1.42(2) . ?
C16B H16B 0.9300 . ?
C17B C18B 1.358(18) . ?
C17B C20B 1.48(2) . ?
C18B C19B 1.371(18) . ?
C18B H18B 0.9300 . ?
C19B H19B 0.9300 . ?
C20B H20D 0.9600 . ?
C20B H20E 0.9600 . ?
C20B H20F 0.9600 . ?
C21B F4 1.267(19) . ?
C21B F6 1.284(18) . ?
C21B F5 1.30(2) . ?
S3 O5 1.419(9) . ?
S3 O6 1.443(9) . ?
S3 N3 1.669(10) . ?
S3 C14C 1.719(15) . ?
O11 C13C 1.440(13) . ?
N3 C8C 1.394(14) . ?
N3 C2C 1.429(14) . ?
C2C C3C 1.356(14) . ?
C2C H2C 0.9300 . ?
C3C C9C 1.439(15) . ?
C3C C10C 1.479(14) . ?
C4C C9C 1.397(15) . ?
C4C C5C 1.399(17) . ?
C4C H4C 0.9300 . ?
C5C C6C 1.374(18) . ?
C5C C21C 1.47(2) . ?
C6C C7C 1.375(17) . ?
C6C H6C 0.9300 . ?
C7C C8C 1.393(16) . ?
C7C H7C 0.9300 . ?
C8C C9C 1.386(14) . ?
C10C C11C 1.313(16) . ?
C10C C13C 1.496(16) . ?
C11C C12C 1.315(17) . ?
C12C H12F 0.9575 . ?
C12C H12E 0.9565 . ?
C13C H13E 0.9700 . ?
C13C H13F 0.9700 . ?
C14C C19C 1.360(17) . ?
C14C C15C 1.415(19) . ?
C15C C16C 1.42(2) . ?
C15C H15C 0.9300 . ?
C16C C17C 1.46(3) . ?
C16C H16C 0.9300 . ?
C17C C18C 1.37(3) . ?
C17C C20C 1.45(3) . ?
C18C C19C 1.37(2) . ?
C18C H18C 0.9300 . ?
C19C H19C 0.9300 . ?
C20C H20G 0.9600 . ?
C20C H20H 0.9600 . ?
C20C H20I 0.9600 . ?
C21C F7 1.27(2) . ?
C21C F8 1.31(2) . ?
C21C F9 1.309(18) . ?
S4 O8 1.415(9) . ?
S4 O7 1.434(8) . ?
S4 N4 1.645(10) . ?
S4 C14D 1.759(15) . ?
N4 C8D 1.408(14) . ?
N4 C2D 1.450(14) . ?
C2D C3D 1.328(15) . ?
C2D H2D 0.9300 . ?
C3D C10D 1.458(15) . ?
C3D C9D 1.460(14) . ?
C4D C9D 1.382(14) . ?
C4D C5D 1.391(15) . ?
C4D H4D 0.9300 . ?
C5D C6D 1.376(16) . ?
C5D C21D 1.454(19) . ?
C6D C7D 1.372(16) . ?
C6D H6D 0.9300 . ?
C7D C8D 1.388(15) . ?
C7D H7D 0.9300 . ?
C8D C9D 1.412(14) . ?
C10D C11D 1.306(18) . ?
C10D C13D 1.519(7) . ?
C11D C12D 1.275(18) . ?
C12D H12G 0.9516 . ?
C12D H12H 0.9461 . ?
C13D O12 1.416(19) . ?
C13D H13G 0.9700 . ?
C13D H13H 0.9700 . ?
C14D C19D 1.357(18) . ?
C14D C15D 1.437(18) . ?
C15D C16D 1.38(2) . ?
C15D H15D 0.9300 . ?
C16D C17D 1.38(2) . ?
C16D H16D 0.9300 . ?
C17D C18D 1.39(2) . ?
C17D C20D 1.518(19) . ?
C18D C19D 1.361(19) . ?
C18D H18D 0.9300 . ?
C19D H19D 0.9300 . ?
C20D H20L 0.9600 . ?
C20D H20M 0.9600 . ?
C20D H20N 0.9600 . ?
C21D F11 1.27(2) . ?
C21D F10 1.283(17) . ?
C21D F12 1.31(2) . ?

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 O2 121.1(6) . . ?
O1 S1 N1 106.0(5) . . ?
O2 S1 N1 104.5(5) . . ?
O1 S1 C14 110.7(6) . . ?
O2 S1 C14 108.0(6) . . ?
N1 S1 C14 105.2(5) . . ?
C2 N1 C8 106.9(9) . . ?
C2 N1 S1 120.4(8) . . ?
C8 N1 S1 123.9(8) . . ?
C3 C2 N1 111.8(10) . . ?
C3 C2 H2 124.1 . . ?
N1 C2 H2 124.1 . . ?
C2 C3 C10 125.5(11) . . ?
C2 C3 C9 105.4(10) . . ?
C10 C3 C9 129.1(10) . . ?
C5 C4 C9 118.3(12) . . ?
C5 C4 H4 120.8 . . ?
C9 C4 H4 120.8 . . ?
C4 C5 C6 122.6(12) . . ?
C4 C5 C21 119.0(14) . . ?
C6 C5 C21 118.4(14) . . ?
C7 C6 C5 120.8(13) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C6 C7 C8 117.4(12) . . ?
C6 C7 H7 121.3 . . ?
C8 C7 H7 121.3 . . ?
C9 C8 C7 122.7(11) . . ?
C9 C8 N1 107.1(10) . . ?
C7 C8 N1 130.2(11) . . ?
C4 C9 C8 118.2(11) . . ?
C4 C9 C3 133.2(11) . . ?
C8 C9 C3 108.7(9) . . ?
C11 C10 C3 121.7(12) . . ?
C11 C10 C13 120.9(12) . . ?
C3 C10 C13 117.4(11) . . ?
C10 C11 C12 174.0(14) . . ?
C11 C12 H12A 120.2 . . ?
C11 C12 H12B 112.6 . . ?
H12A C12 H12B 126.9 . . ?
O9 C13 C10 112.0(11) . . ?
O9 C13 H13A 109.2 . . ?
C10 C13 H13A 109.2 . . ?
O9 C13 H13B 109.2 . . ?
C10 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
C15 C14 C19 120.3(14) . . ?
C15 C14 S1 120.0(11) . . ?
C19 C14 S1 119.6(11) . . ?
C16 C15 C14 117.6(14) . . ?
C16 C15 H15 121.2 . . ?
C14 C15 H15 121.2 . . ?
C17 C16 C15 123.6(16) . . ?
C17 C16 H16 118.2 . . ?
C15 C16 H16 118.2 . . ?
C16 C17 C18 117.8(18) . . ?
C16 C17 C20 120(2) . . ?
C18 C17 C20 122(2) . . ?
C19 C18 C17 121.0(16) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C18 C19 C14 119.6(15) . . ?
C18 C19 H19 120.2 . . ?
C14 C19 H19 120.2 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
F3 C21 F1 111.2(17) . . ?
F3 C21 F2 101.1(19) . . ?
F1 C21 F2 99.4(16) . . ?
F3 C21 C5 115.9(15) . . ?
F1 C21 C5 117.6(17) . . ?
F2 C21 C5 108.8(16) . . ?
O3 S2 O4 121.3(6) . . ?
O3 S2 N2 104.4(5) . . ?
O4 S2 N2 106.9(5) . . ?
O3 S2 C14B 108.5(6) . . ?
O4 S2 C14B 108.9(6) . . ?
N2 S2 C14B 105.8(5) . . ?
C2B N2 C8B 106.9(8) . . ?
C2B N2 S2 124.0(8) . . ?
C8B N2 S2 126.3(8) . . ?
C3B C2B N2 112.3(9) . . ?
C3B C2B H2B 123.9 . . ?
N2 C2B H2B 123.9 . . ?
C2B C3B C9B 106.1(9) . . ?
C2B C3B C10B 124.7(9) . . ?
C9B C3B C10B 128.9(9) . . ?
C5B C4B C9B 117.9(11) . . ?
C5B C4B H4B 121.0 . . ?
C9B C4B H4B 121.0 . . ?
C4B C5B C6B 122.6(11) . . ?
C4B C5B C21B 118.6(12) . . ?
C6B C5B C21B 118.5(12) . . ?
C7B C6B C5B 119.3(11) . . ?
C7B C6B H6B 120.3 . . ?
C5B C6B H6B 120.3 . . ?
C8B C7B C6B 117.9(12) . . ?
C8B C7B H7B 121.1 . . ?
C6B C7B H7B 121.1 . . ?
C7B C8B C9B 122.9(11) . . ?
C7B C8B N2 129.3(11) . . ?
C9B C8B N2 107.8(9) . . ?
C4B C9B C8B 119.2(9) . . ?
C4B C9B C3B 133.8(10) . . ?
C8B C9B C3B 106.9(9) . . ?
C11B C10B C3B 120.9(9) . . ?
C11B C10B C13B 120.1(11) . . ?
C3B C10B C13B 118.7(10) . . ?
C10B C11B C12B 172.4(13) . . ?
C11B C12B H12C 118.4 . . ?
C11B C12B H12D 110.8 . . ?
H12C C12B H12D 129.7 . . ?
O10 C13B C10B 111.8(13) . . ?
O10 C13B H13C 109.3 . . ?
C10B C13B H13C 109.3 . . ?
O10 C13B H13D 109.3 . . ?
C10B C13B H13D 109.3 . . ?
H13C C13B H13D 107.9 . . ?
C15B C14B C19B 118.9(14) . . ?
C15B C14B S2 120.2(11) . . ?
C19B C14B S2 120.8(10) . . ?
C14B C15B C16B 120.2(13) . . ?
C14B C15B H15B 119.9 . . ?
C16B C15B H15B 119.9 . . ?
C15B C16B C17B 120.6(14) . . ?
C15B C16B H16B 119.7 . . ?
C17B C16B H16B 119.7 . . ?
C18B C17B C16B 117.7(15) . . ?
C18B C17B C20B 122.3(17) . . ?
C16B C17B C20B 119.9(16) . . ?
C17B C18B C19B 122.1(15) . . ?
C17B C18B H18B 118.9 . . ?
C19B C18B H18B 118.9 . . ?
C18B C19B C14B 120.4(12) . . ?
C18B C19B H19B 119.8 . . ?
C14B C19B H19B 119.8 . . ?
C17B C20B H20D 109.5 . . ?
C17B C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
C17B C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
F4 C21B F6 109.6(19) . . ?
F4 C21B F5 104.5(17) . . ?
F6 C21B F5 103.4(16) . . ?
F4 C21B C5B 115.9(14) . . ?
F6 C21B C5B 113.8(15) . . ?
F5 C21B C5B 108.4(17) . . ?
O5 S3 O6 119.7(6) . . ?
O5 S3 N3 105.3(5) . . ?
O6 S3 N3 106.1(6) . . ?
O5 S3 C14C 111.2(6) . . ?
O6 S3 C14C 107.0(6) . . ?
N3 S3 C14C 106.9(5) . . ?
C8C N3 C2C 108.2(9) . . ?
C8C N3 S3 126.4(8) . . ?
C2C N3 S3 120.5(8) . . ?
C3C C2C N3 108.5(9) . . ?
C3C C2C H2C 125.8 . . ?
N3 C2C H2C 125.8 . . ?
C2C C3C C9C 107.3(9) . . ?
C2C C3C C10C 123.0(10) . . ?
C9C C3C C10C 129.6(10) . . ?
C9C C4C C5C 117.3(11) . . ?
C9C C4C H4C 121.4 . . ?
C5C C4C H4C 121.4 . . ?
C6C C5C C4C 122.4(12) . . ?
C6C C5C C21C 120.2(14) . . ?
C4C C5C C21C 117.2(13) . . ?
C7C C6C C5C 120.2(13) . . ?
C7C C6C H6C 119.9 . . ?
C5C C6C H6C 119.9 . . ?
C6C C7C C8C 118.2(12) . . ?
C6C C7C H7C 120.9 . . ?
C8C C7C H7C 120.9 . . ?
C9C C8C C7C 122.0(11) . . ?
C9C C8C N3 107.1(10) . . ?
C7C C8C N3 130.5(11) . . ?
C8C C9C C4C 119.7(11) . . ?
C8C C9C C3C 108.6(9) . . ?
C4C C9C C3C 131.7(10) . . ?
C11C C10C C13C 120.6(10) . . ?
C11C C10C C3C 122.0(11) . . ?
C13C C10C C3C 117.3(10) . . ?
C10C C11C C12C 175.6(14) . . ?
C11C C12C H12F 112.2 . . ?
C11C C12C H12E 119.1 . . ?
H12F C12C H12E 127.1 . . ?
O11 C13C C10C 111.7(9) . . ?
O11 C13C H13E 109.3 . . ?
C10C C13C H13E 109.3 . . ?
O11 C13C H13F 109.3 . . ?
C10C C13C H13F 109.3 . . ?
H13E C13C H13F 107.9 . . ?
C19C C14C C15C 119.3(16) . . ?
C19C C14C S3 122.4(12) . . ?
C15C C14C S3 118.3(12) . . ?
C14C C15C C16C 119.9(16) . . ?
C14C C15C H15C 120.0 . . ?
C16C C15C H15C 120.0 . . ?
C15C C16C C17C 120.3(19) . . ?
C15C C16C H16C 119.8 . . ?
C17C C16C H16C 119.8 . . ?
C18C C17C C16C 114(2) . . ?
C18C C17C C20C 129(3) . . ?
C16C C17C C20C 117(3) . . ?
C17C C18C C19C 127(2) . . ?
C17C C18C H18C 116.5 . . ?
C19C C18C H18C 116.5 . . ?
C14C C19C C18C 119.4(16) . . ?
C14C C19C H19C 120.3 . . ?
C18C C19C H19C 120.3 . . ?
C17C C20C H20G 109.5 . . ?
C17C C20C H20H 109.5 . . ?
H20G C20C H20H 109.5 . . ?
C17C C20C H20I 109.5 . . ?
H20G C20C H20I 109.5 . . ?
H20H C20C H20I 109.5 . . ?
F7 C21C F8 101.5(15) . . ?
F7 C21C F9 106.0(17) . . ?
F8 C21C F9 103.1(18) . . ?
F7 C21C C5C 117.8(18) . . ?
F8 C21C C5C 113.6(17) . . ?
F9 C21C C5C 113.3(15) . . ?
O8 S4 O7 121.1(7) . . ?
O8 S4 N4 106.2(6) . . ?
O7 S4 N4 104.3(5) . . ?
O8 S4 C14D 109.2(6) . . ?
O7 S4 C14D 110.1(6) . . ?
N4 S4 C14D 104.6(6) . . ?
C8D N4 C2D 105.6(9) . . ?
C8D N4 S4 127.7(8) . . ?
C2D N4 S4 123.8(8) . . ?
C3D C2D N4 111.7(10) . . ?
C3D C2D H2D 124.1 . . ?
N4 C2D H2D 124.1 . . ?
C2D C3D C10D 124.2(10) . . ?
C2D C3D C9D 106.6(9) . . ?
C10D C3D C9D 129.1(10) . . ?
C9D C4D C5D 120.2(11) . . ?
C9D C4D H4D 119.9 . . ?
C5D C4D H4D 119.9 . . ?
C6D C5D C4D 119.1(11) . . ?
C6D C5D C21D 119.9(11) . . ?
C4D C5D C21D 120.8(12) . . ?
C7D C6D C5D 123.1(10) . . ?
C7D C6D H6D 118.5 . . ?
C5D C6D H6D 118.5 . . ?
C6D C7D C8D 117.2(11) . . ?
C6D C7D H7D 121.4 . . ?
C8D C7D H7D 121.4 . . ?
C7D C8D N4 130.1(10) . . ?
C7D C8D C9D 121.7(10) . . ?
N4 C8D C9D 108.1(9) . . ?
C4D C9D C8D 118.6(9) . . ?
C4D C9D C3D 133.4(10) . . ?
C8D C9D C3D 107.9(9) . . ?
C11D C10D C3D 122.6(10) . . ?
C11D C10D C13D 118.5(11) . . ?
C3D C10D C13D 118.7(11) . . ?
C12D C11D C10D 173.6(13) . . ?
C11D C12D H12G 112.9 . . ?
C11D C12D H12H 116.1 . . ?
H12G C12D H12H 130.5 . . ?
O12 C13D C10D 106.3(12) . . ?
O12 C13D H13G 110.5 . . ?
C10D C13D H13G 110.5 . . ?
O12 C13D H13H 110.5 . . ?
C10D C13D H13H 110.5 . . ?
H13G C13D H13H 108.7 . . ?
C19D C14D C15D 120.2(15) . . ?
C19D C14D S4 122.1(12) . . ?
C15D C14D S4 117.6(12) . . ?
C16D C15D C14D 115.1(13) . . ?
C16D C15D H15D 122.5 . . ?
C14D C15D H15D 122.5 . . ?
C15D C16D C17D 124.4(15) . . ?
C15D C16D H16D 117.8 . . ?
C17D C16D H16D 117.8 . . ?
C18D C17D C16D 118.7(17) . . ?
C18D C17D C20D 119.1(16) . . ?
C16D C17D C20D 122.0(17) . . ?
C17D C18D C19D 118.4(15) . . ?
C17D C18D H18D 120.8 . . ?
C19D C18D H18D 120.8 . . ?
C14D C19D C18D 123.1(14) . . ?
C14D C19D H19D 118.4 . . ?
C18D C19D H19D 118.4 . . ?
C17D C20D H20L 109.5 . . ?
C17D C20D H20M 109.5 . . ?
H20L C20D H20M 109.5 . . ?
C17D C20D H20N 109.5 . . ?
H20L C20D H20N 109.5 . . ?
H20M C20D H20N 109.5 . . ?
F11 C21D F10 107.9(17) . . ?
F11 C21D F12 101.7(13) . . ?
F10 C21D F12 100.9(17) . . ?
F11 C21D C5D 114.7(17) . . ?
F10 C21D C5D 116.2(12) . . ?
F12 C21D C5D 113.6(15) . . ?

_refine_diff_density_max         0.489
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.048



