# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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. 
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data_cd16374
_database_code_depnum_ccdc_archive 'CCDC 1495843'
_audit_update_record             
;
2016-07-25 deposited with the CCDC.
2016-10-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H25 Cl N2 O8 S'
_chemical_formula_weight         597.02

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   11.4186(19)
_cell_length_b                   9.7011(17)
_cell_length_c                   13.152(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.473(4)
_cell_angle_gamma                90
_cell_volume                     1455.6(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2386
_cell_measurement_theta_min      4.626
_cell_measurement_theta_max      41.813

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_F_000             620
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.255
_shelx_estimated_absorpt_T_min   0.946
_shelx_estimated_absorpt_T_max   0.975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6221
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8415
_diffrn_reflns_av_unetI/netI     0.0522
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.785
_diffrn_reflns_theta_max         25.494
_diffrn_reflns_theta_full        25.242
_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 0.945
_diffrn_reflns_point_group_measured_fraction_full 0.947
_reflns_number_total             5122
_reflns_number_gt                4341
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.778
_reflns_Friedel_fraction_max     0.884
_reflns_Friedel_fraction_full    0.888

_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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)+(0.0670P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 1621 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   0.00(5)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         5122
_refine_ls_number_parameters     373
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0461
_refine_ls_wR_factor_ref         0.1179
_refine_ls_wR_factor_gt          0.1112
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.002
_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
Cl1 Cl -0.08880(14) 0.34009(14) 0.56062(11) 0.0791(4) Uani 1 1 d . . . . .
S1 S 0.06083(9) 0.95712(12) 0.91901(8) 0.0505(3) Uani 1 1 d . . . . .
N1 N 0.4272(3) 0.8772(4) 0.7270(2) 0.0469(8) Uani 1 1 d . . . . .
N2 N 0.1357(3) 0.8780(4) 0.8327(2) 0.0447(8) Uani 1 1 d . . . . .
O1 O 0.5148(3) 0.8987(5) 0.8855(3) 0.0951(15) Uani 1 1 d . . . . .
O2 O 0.3935(3) 0.8886(5) 0.5540(2) 0.0934(14) Uani 1 1 d . . . . .
O3 O 0.1075(3) 1.0432(4) 0.6530(2) 0.0638(9) Uani 1 1 d . . . . .
O4 O 0.2829(3) 1.1382(4) 0.6910(2) 0.0650(9) Uani 1 1 d . . . . .
O5 O 0.3622(3) 0.5511(4) 0.7201(2) 0.0662(9) Uani 1 1 d . . . . .
O6 O 0.3607(3) 0.5105(3) 0.8870(2) 0.0687(9) Uani 1 1 d . . . . .
O7 O 0.0410(3) 1.0924(4) 0.8805(2) 0.0721(10) Uani 1 1 d . . . . .
O8 O -0.0354(3) 0.8701(4) 0.9392(2) 0.0698(9) Uani 1 1 d . . . . .
C1 C 0.5195(4) 0.9067(5) 0.7950(3) 0.0575(12) Uani 1 1 d . . . . .
C2 C 0.4579(4) 0.9039(5) 0.6266(3) 0.0567(11) Uani 1 1 d . . . . .
C3 C 0.5812(4) 0.9504(5) 0.6330(3) 0.0587(11) Uani 1 1 d . . . . .
C4 C 0.6188(4) 0.9466(5) 0.7326(4) 0.0605(11) Uani 1 1 d . . . . .
C5 C 0.7345(4) 0.9788(7) 0.7624(5) 0.0885(18) Uani 1 1 d . . . . .
H5 H 0.7605 0.9776 0.8304 0.106 Uiso 1 1 calc R U . . .
C6 C 0.8084(5) 1.0123(8) 0.6856(8) 0.109(2) Uani 1 1 d . . . . .
H6 H 0.8866 1.0321 0.7021 0.130 Uiso 1 1 calc R U . . .
C7 C 0.7690(6) 1.0171(7) 0.5861(7) 0.102(2) Uani 1 1 d . . . . .
H7 H 0.8210 1.0417 0.5367 0.122 Uiso 1 1 calc R U . . .
C8 C 0.6538(5) 0.9866(6) 0.5565(4) 0.0817(17) Uani 1 1 d . . . . .
H8 H 0.6272 0.9903 0.4888 0.098 Uiso 1 1 calc R U . . .
C9 C 0.2341(3) 0.9546(5) 0.7898(3) 0.0428(8) Uani 1 1 d . . . . .
H9 H 0.2774 1.0058 0.8435 0.051 Uiso 1 1 calc R U . . .
C10 C 0.3101(3) 0.8350(5) 0.7505(3) 0.0411(9) Uani 1 1 d . . . . .
H10 H 0.2715 0.7996 0.6878 0.049 Uiso 1 1 calc R U . . .
C11 C 0.2991(4) 0.7265(4) 0.8321(3) 0.0454(9) Uani 1 1 d . . . . .
H11 H 0.3408 0.7580 0.8946 0.054 Uiso 1 1 calc R U . . .
C12 C 0.1639(3) 0.7303(4) 0.8480(3) 0.0433(9) Uani 1 1 d . . . . .
H12 H 0.1490 0.7043 0.9182 0.052 Uiso 1 1 calc R U . . .
C13 C 0.0939(3) 0.6373(4) 0.7755(3) 0.0421(9) Uani 1 1 d . . . . .
C14 C 0.0432(4) 0.6821(4) 0.6848(3) 0.0479(10) Uani 1 1 d . . . . .
H14 H 0.0472 0.7751 0.6680 0.058 Uiso 1 1 calc R U . . .
C15 C -0.0136(4) 0.5922(5) 0.6183(3) 0.0509(10) Uani 1 1 d . . . . .
H15 H -0.0489 0.6236 0.5576 0.061 Uiso 1 1 calc R U . . .
C16 C -0.0169(3) 0.4558(5) 0.6436(3) 0.0504(10) Uani 1 1 d . . . . .
C17 C 0.0316(4) 0.4071(5) 0.7336(3) 0.0522(10) Uani 1 1 d . . . . .
H17 H 0.0274 0.3139 0.7497 0.063 Uiso 1 1 calc R U . . .
C18 C 0.0865(4) 0.4985(4) 0.7997(3) 0.0483(10) Uani 1 1 d . . . . .
H18 H 0.1191 0.4669 0.8614 0.058 Uiso 1 1 calc R U . . .
C19 C 0.1963(4) 1.0500(4) 0.7041(3) 0.0476(10) Uani 1 1 d . . . . .
C20 C 0.2725(6) 1.2251(6) 0.6026(4) 0.0846(17) Uani 1 1 d . . . . .
H20A H 0.2823 1.1706 0.5426 0.127 Uiso 1 1 calc R U . . .
H20B H 0.3317 1.2953 0.6070 0.127 Uiso 1 1 calc R U . . .
H20C H 0.1964 1.2674 0.5991 0.127 Uiso 1 1 calc R U . . .
C21 C 0.3450(4) 0.5874(5) 0.8037(3) 0.0494(10) Uani 1 1 d . . . . .
C22 C 0.4007(6) 0.3721(6) 0.8732(5) 0.0875(18) Uani 1 1 d . . . . .
H22A H 0.3422 0.3209 0.8345 0.131 Uiso 1 1 calc R U . . .
H22B H 0.4145 0.3292 0.9384 0.131 Uiso 1 1 calc R U . . .
H22C H 0.4722 0.3733 0.8374 0.131 Uiso 1 1 calc R U . . .
C23 C 0.1512(3) 0.9694(5) 1.0298(3) 0.0491(10) Uani 1 1 d . . . . .
C24 C 0.2016(5) 1.0947(6) 1.0547(4) 0.0744(15) Uani 1 1 d . . . . .
H24 H 0.1920 1.1701 1.0114 0.089 Uiso 1 1 calc R U . . .
C25 C 0.2660(6) 1.1059(8) 1.1448(5) 0.097(2) Uani 1 1 d . . . . .
H25 H 0.2993 1.1906 1.1621 0.117 Uiso 1 1 calc R U . . .
C26 C 0.2832(5) 0.9978(8) 1.2097(4) 0.0806(18) Uani 1 1 d . . . . .
C27 C 0.2343(5) 0.8740(7) 1.1824(4) 0.0743(15) Uani 1 1 d . . . . .
H27 H 0.2472 0.7982 1.2246 0.089 Uiso 1 1 calc R U . . .
C28 C 0.1657(4) 0.8583(6) 1.0934(3) 0.0610(12) Uani 1 1 d . . . . .
H28 H 0.1304 0.7742 1.0773 0.073 Uiso 1 1 calc R U . . .
C29 C 0.3477(6) 1.0174(12) 1.3132(5) 0.128(4) Uani 1 1 d . . . . .
H29A H 0.4020 1.0925 1.3093 0.192 Uiso 1 1 calc R U . . .
H29B H 0.3896 0.9345 1.3314 0.192 Uiso 1 1 calc R U . . .
H29C H 0.2919 1.0373 1.3638 0.192 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
Cl1 C16 1.746(4) . ?
S1 O8 1.420(4) . ?
S1 O7 1.421(4) . ?
S1 N2 1.641(3) . ?
S1 C23 1.753(4) . ?
N1 C1 1.383(5) . ?
N1 C2 1.405(5) . ?
N1 C10 1.445(5) . ?
N2 C12 1.480(6) . ?
N2 C9 1.480(5) . ?
O1 C1 1.197(5) . ?
O2 C2 1.189(5) . ?
O3 C19 1.194(5) . ?
O4 C19 1.325(5) . ?
O4 C20 1.437(6) . ?
O5 C21 1.179(5) . ?
O6 C21 1.331(5) . ?
O6 C22 1.432(7) . ?
C1 C4 1.479(7) . ?
C2 C3 1.478(6) . ?
C3 C4 1.361(7) . ?
C3 C8 1.376(7) . ?
C4 C5 1.398(7) . ?
C5 C6 1.382(9) . ?
C5 H5 0.9300 . ?
C6 C7 1.366(10) . ?
C6 H6 0.9300 . ?
C7 C8 1.388(9) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C19 1.507(6) . ?
C9 C10 1.551(6) . ?
C9 H9 0.9800 . ?
C10 C11 1.512(6) . ?
C10 H10 0.9800 . ?
C11 C21 1.501(6) . ?
C11 C12 1.568(6) . ?
C11 H11 0.9800 . ?
C12 C13 1.515(5) . ?
C12 H12 0.9800 . ?
C13 C14 1.374(5) . ?
C13 C18 1.387(6) . ?
C14 C15 1.378(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.366(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.369(6) . ?
C17 C18 1.374(6) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C28 1.370(7) . ?
C23 C24 1.378(7) . ?
C24 C25 1.371(8) . ?
C24 H24 0.9300 . ?
C25 C26 1.361(10) . ?
C25 H25 0.9300 . ?
C26 C27 1.366(9) . ?
C26 C29 1.531(8) . ?
C27 C28 1.389(7) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 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
O8 S1 O7 120.2(2) . . ?
O8 S1 N2 106.3(2) . . ?
O7 S1 N2 105.41(19) . . ?
O8 S1 C23 108.5(2) . . ?
O7 S1 C23 108.2(2) . . ?
N2 S1 C23 107.52(17) . . ?
C1 N1 C2 110.8(4) . . ?
C1 N1 C10 127.4(3) . . ?
C2 N1 C10 121.6(3) . . ?
C12 N2 C9 112.0(3) . . ?
C12 N2 S1 118.4(3) . . ?
C9 N2 S1 117.1(3) . . ?
C19 O4 C20 116.6(4) . . ?
C21 O6 C22 117.0(4) . . ?
O1 C1 N1 124.4(4) . . ?
O1 C1 C4 129.6(4) . . ?
N1 C1 C4 106.0(4) . . ?
O2 C2 N1 124.1(4) . . ?
O2 C2 C3 129.7(4) . . ?
N1 C2 C3 106.2(4) . . ?
C4 C3 C8 122.4(4) . . ?
C4 C3 C2 107.8(4) . . ?
C8 C3 C2 129.7(4) . . ?
C3 C4 C5 121.2(5) . . ?
C3 C4 C1 108.9(4) . . ?
C5 C4 C1 129.8(5) . . ?
C6 C5 C4 116.6(6) . . ?
C6 C5 H5 121.7 . . ?
C4 C5 H5 121.7 . . ?
C7 C6 C5 121.4(6) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C6 C7 C8 122.0(6) . . ?
C6 C7 H7 119.0 . . ?
C8 C7 H7 119.0 . . ?
C3 C8 C7 116.3(6) . . ?
C3 C8 H8 121.8 . . ?
C7 C8 H8 121.8 . . ?
N2 C9 C19 113.3(3) . . ?
N2 C9 C10 101.3(3) . . ?
C19 C9 C10 110.9(3) . . ?
N2 C9 H9 110.3 . . ?
C19 C9 H9 110.3 . . ?
C10 C9 H9 110.3 . . ?
N1 C10 C11 117.1(3) . . ?
N1 C10 C9 113.3(3) . . ?
C11 C10 C9 102.7(3) . . ?
N1 C10 H10 107.8 . . ?
C11 C10 H10 107.8 . . ?
C9 C10 H10 107.8 . . ?
C21 C11 C10 114.1(3) . . ?
C21 C11 C12 114.2(3) . . ?
C10 C11 C12 101.0(3) . . ?
C21 C11 H11 109.1 . . ?
C10 C11 H11 109.1 . . ?
C12 C11 H11 109.1 . . ?
N2 C12 C13 112.7(3) . . ?
N2 C12 C11 102.4(3) . . ?
C13 C12 C11 113.4(3) . . ?
N2 C12 H12 109.4 . . ?
C13 C12 H12 109.4 . . ?
C11 C12 H12 109.4 . . ?
C14 C13 C18 118.6(4) . . ?
C14 C13 C12 123.3(4) . . ?
C18 C13 C12 118.0(4) . . ?
C13 C14 C15 121.4(4) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 H14 119.3 . . ?
C16 C15 C14 118.4(4) . . ?
C16 C15 H15 120.8 . . ?
C14 C15 H15 120.8 . . ?
C15 C16 C17 122.1(4) . . ?
C15 C16 Cl1 119.2(3) . . ?
C17 C16 Cl1 118.7(4) . . ?
C16 C17 C18 118.8(4) . . ?
C16 C17 H17 120.6 . . ?
C18 C17 H17 120.6 . . ?
C17 C18 C13 120.8(4) . . ?
C17 C18 H18 119.6 . . ?
C13 C18 H18 119.6 . . ?
O3 C19 O4 125.7(4) . . ?
O3 C19 C9 126.6(4) . . ?
O4 C19 C9 107.6(3) . . ?
O4 C20 H20A 109.5 . . ?
O4 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O4 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O5 C21 O6 125.3(4) . . ?
O5 C21 C11 125.0(4) . . ?
O6 C21 C11 109.6(4) . . ?
O6 C22 H22A 109.5 . . ?
O6 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O6 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C28 C23 C24 120.7(4) . . ?
C28 C23 S1 120.3(4) . . ?
C24 C23 S1 118.8(4) . . ?
C25 C24 C23 118.5(6) . . ?
C25 C24 H24 120.7 . . ?
C23 C24 H24 120.7 . . ?
C26 C25 C24 122.6(6) . . ?
C26 C25 H25 118.7 . . ?
C24 C25 H25 118.7 . . ?
C25 C26 C27 117.7(5) . . ?
C25 C26 C29 120.9(7) . . ?
C27 C26 C29 121.2(7) . . ?
C26 C27 C28 121.9(6) . . ?
C26 C27 H27 119.1 . . ?
C28 C27 H27 119.1 . . ?
C23 C28 C27 118.5(5) . . ?
C23 C28 H28 120.8 . . ?
C27 C28 H28 120.8 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O8 S1 N2 C12 -47.6(3) . . . . ?
O7 S1 N2 C12 -176.2(3) . . . . ?
C23 S1 N2 C12 68.5(3) . . . . ?
O8 S1 N2 C9 173.5(3) . . . . ?
O7 S1 N2 C9 44.8(3) . . . . ?
C23 S1 N2 C9 -70.5(3) . . . . ?
C2 N1 C1 O1 176.6(5) . . . . ?
C10 N1 C1 O1 1.3(8) . . . . ?
C2 N1 C1 C4 -3.8(5) . . . . ?
C10 N1 C1 C4 -179.1(4) . . . . ?
C1 N1 C2 O2 -179.0(5) . . . . ?
C10 N1 C2 O2 -3.4(8) . . . . ?
C1 N1 C2 C3 1.6(5) . . . . ?
C10 N1 C2 C3 177.3(4) . . . . ?
O2 C2 C3 C4 -177.9(6) . . . . ?
N1 C2 C3 C4 1.4(6) . . . . ?
O2 C2 C3 C8 -0.9(10) . . . . ?
N1 C2 C3 C8 178.4(5) . . . . ?
C8 C3 C4 C5 -0.4(9) . . . . ?
C2 C3 C4 C5 176.8(5) . . . . ?
C8 C3 C4 C1 179.0(5) . . . . ?
C2 C3 C4 C1 -3.8(6) . . . . ?
O1 C1 C4 C3 -175.7(6) . . . . ?
N1 C1 C4 C3 4.8(6) . . . . ?
O1 C1 C4 C5 3.6(10) . . . . ?
N1 C1 C4 C5 -175.9(6) . . . . ?
C3 C4 C5 C6 -0.9(9) . . . . ?
C1 C4 C5 C6 179.9(6) . . . . ?
C4 C5 C6 C7 1.6(10) . . . . ?
C5 C6 C7 C8 -1.1(12) . . . . ?
C4 C3 C8 C7 1.0(8) . . . . ?
C2 C3 C8 C7 -175.6(6) . . . . ?
C6 C7 C8 C3 -0.3(10) . . . . ?
C12 N2 C9 C19 134.9(3) . . . . ?
S1 N2 C9 C19 -83.6(4) . . . . ?
C12 N2 C9 C10 16.1(4) . . . . ?
S1 N2 C9 C10 157.6(2) . . . . ?
C1 N1 C10 C11 -44.2(6) . . . . ?
C2 N1 C10 C11 140.9(4) . . . . ?
C1 N1 C10 C9 75.0(5) . . . . ?
C2 N1 C10 C9 -99.9(4) . . . . ?
N2 C9 C10 N1 -165.5(3) . . . . ?
C19 C9 C10 N1 74.0(4) . . . . ?
N2 C9 C10 C11 -38.3(3) . . . . ?
C19 C9 C10 C11 -158.8(3) . . . . ?
N1 C10 C11 C21 -66.8(5) . . . . ?
C9 C10 C11 C21 168.5(3) . . . . ?
N1 C10 C11 C12 170.2(3) . . . . ?
C9 C10 C11 C12 45.4(3) . . . . ?
C9 N2 C12 C13 -110.8(3) . . . . ?
S1 N2 C12 C13 108.2(3) . . . . ?
C9 N2 C12 C11 11.4(4) . . . . ?
S1 N2 C12 C11 -129.5(3) . . . . ?
C21 C11 C12 N2 -157.9(3) . . . . ?
C10 C11 C12 N2 -34.9(3) . . . . ?
C21 C11 C12 C13 -36.2(5) . . . . ?
C10 C11 C12 C13 86.8(4) . . . . ?
N2 C12 C13 C14 21.7(5) . . . . ?
C11 C12 C13 C14 -94.1(5) . . . . ?
N2 C12 C13 C18 -162.0(3) . . . . ?
C11 C12 C13 C18 82.3(4) . . . . ?
C18 C13 C14 C15 -0.4(6) . . . . ?
C12 C13 C14 C15 176.0(4) . . . . ?
C13 C14 C15 C16 -1.1(7) . . . . ?
C14 C15 C16 C17 1.7(7) . . . . ?
C14 C15 C16 Cl1 179.8(3) . . . . ?
C15 C16 C17 C18 -0.9(6) . . . . ?
Cl1 C16 C17 C18 -178.9(3) . . . . ?
C16 C17 C18 C13 -0.6(6) . . . . ?
C14 C13 C18 C17 1.3(6) . . . . ?
C12 C13 C18 C17 -175.3(4) . . . . ?
C20 O4 C19 O3 -5.4(7) . . . . ?
C20 O4 C19 C9 170.7(4) . . . . ?
N2 C9 C19 O3 -20.7(6) . . . . ?
C10 C9 C19 O3 92.4(5) . . . . ?
N2 C9 C19 O4 163.3(3) . . . . ?
C10 C9 C19 O4 -83.6(4) . . . . ?
C22 O6 C21 O5 -0.6(7) . . . . ?
C22 O6 C21 C11 178.0(4) . . . . ?
C10 C11 C21 O5 -17.8(6) . . . . ?
C12 C11 C21 O5 97.7(5) . . . . ?
C10 C11 C21 O6 163.6(3) . . . . ?
C12 C11 C21 O6 -80.9(4) . . . . ?
O8 S1 C23 C28 35.2(4) . . . . ?
O7 S1 C23 C28 167.1(4) . . . . ?
N2 S1 C23 C28 -79.5(4) . . . . ?
O8 S1 C23 C24 -141.0(4) . . . . ?
O7 S1 C23 C24 -9.0(4) . . . . ?
N2 S1 C23 C24 104.4(4) . . . . ?
C28 C23 C24 C25 -0.3(8) . . . . ?
S1 C23 C24 C25 175.9(5) . . . . ?
C23 C24 C25 C26 0.7(10) . . . . ?
C24 C25 C26 C27 0.5(10) . . . . ?
C24 C25 C26 C29 -175.2(6) . . . . ?
C25 C26 C27 C28 -2.2(8) . . . . ?
C29 C26 C27 C28 173.5(5) . . . . ?
C24 C23 C28 C27 -1.4(7) . . . . ?
S1 C23 C28 C27 -177.4(4) . . . . ?
C26 C27 C28 C23 2.7(8) . . . . ?

_refine_diff_density_max         0.208
_refine_diff_density_min         -0.145
_refine_diff_density_rms         0.040

_shelxl_version_number           2013-4



