# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_ja
_database_code_depnum_ccdc_archive 'CCDC 1871902'
_audit_update_record             
;
2018-10-08 deposited with the CCDC.
2019-01-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C4.75 H3.38 Cl0.25 N0.13 O0.75 S0.13'
_chemical_formula_weight         87.07

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

loop_
_symmetry_equiv_pos_as_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                   11.8316(3)
_cell_length_b                   18.9651(5)
_cell_length_c                   15.2168(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.1390(10)
_cell_angle_gamma                90.00
_cell_volume                     3350.14(15)
_cell_formula_units_Z            32
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6123
_cell_measurement_theta_min      2.00
_cell_measurement_theta_max      25.34

_exptl_crystal_description       BAR
_exptl_crystal_colour            COLORLESS
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1440
_exptl_absorpt_coefficient_mu    0.305
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19754
_diffrn_reflns_av_R_equivalents  0.0200
_diffrn_reflns_av_sigmaI/netI    0.0294
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.00
_diffrn_reflns_theta_max         25.34
_reflns_number_total             6123
_reflns_number_gt                3782
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1925P)²+3.4336P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6123
_refine_ls_number_parameters     397
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1390
_refine_ls_R_factor_gt           0.0999
_refine_ls_wR_factor_ref         0.3436
_refine_ls_wR_factor_gt          0.3069
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.024
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S S 0.79437(13) 0.19962(7) 0.47645(9) 0.0653(5) Uani 1 1 d . . .
Cl2 Cl 0.8170(3) 0.67742(12) 0.5123(2) 0.1536(12) Uani 1 1 d . . .
Cl1 Cl 0.9025(2) 0.05773(11) 0.24205(19) 0.1272(9) Uani 1 1 d . . .
O6 O 0.9245(3) 0.41835(18) 0.3552(3) 0.0642(9) Uani 1 1 d . . .
O5 O 0.7871(3) 0.53118(19) 0.4880(2) 0.0652(10) Uani 1 1 d . . .
N1 N 0.8432(3) 0.2128(2) 0.3796(3) 0.0547(10) Uani 1 1 d . . .
C38 C 0.7831(4) 0.3275(3) 0.3125(3) 0.0544(12) Uani 1 1 d . . .
C37 C 0.7738(4) 0.2541(3) 0.3099(3) 0.0509(11) Uani 1 1 d . . .
C36 C 0.8191(4) 0.4722(3) 0.4449(3) 0.0551(12) Uani 1 1 d . . .
C35 C 0.9763(4) 0.1915(3) 0.2795(4) 0.0604(13) Uani 1 1 d . . .
O4 O 0.6425(4) 0.4740(3) 0.5333(4) 0.1064(17) Uani 1 1 d . . .
C34 C 0.7580(4) 0.1103(3) 0.4745(3) 0.0591(13) Uani 1 1 d . . .
C33 C 0.8350(5) 0.0606(3) 0.5166(4) 0.0731(16) Uani 1 1 d . . .
H33A H 0.9082 0.0741 0.5460 0.088 Uiso 1 1 calc R . .
C32 C 0.9602(4) 0.5414(3) 0.3749(3) 0.0577(12) Uani 1 1 d . . .
H32A H 0.9388 0.5822 0.4013 0.069 Uiso 1 1 calc R . .
C31 C 0.7189(5) 0.3650(3) 0.2418(4) 0.0729(16) Uani 1 1 d . . .
H31A H 0.7247 0.4139 0.2412 0.088 Uiso 1 1 calc R . .
C30 C 0.9051(4) 0.4833(3) 0.3903(3) 0.0552(12) Uani 1 1 d . . .
O3 O 1.0011(3) 0.1452(2) 0.4260(3) 0.0830(12) Uani 1 1 d . . .
C29 C 1.0505(4) 0.5503(3) 0.3219(3) 0.0608(13) Uani 1 1 d . . .
O? O 0.6928(4) 0.2410(2) 0.4647(3) 0.0941(15) Uani 1 1 d . . .
C28 C 0.7884(4) 0.4057(3) 0.4460(3) 0.0596(13) Uani 1 1 d . . .
H28A H 0.7344 0.3870 0.4765 0.072 Uiso 1 1 calc R . .
O1 O 0.8844(4) 0.2144(2) 0.5491(3) 0.0927(14) Uani 1 1 d . . .
C27 C 0.9445(4) 0.1805(3) 0.3672(4) 0.0604(13) Uani 1 1 d . . .
C26 C 0.7000(5) 0.2204(3) 0.2406(4) 0.0648(14) Uani 1 1 d . . .
H26A H 0.6935 0.1715 0.2402 0.078 Uiso 1 1 calc R . .
C25 C 0.8560(4) 0.3657(3) 0.3894(4) 0.0590(13) Uani 1 1 d . . .
H25A H 0.9069 0.3321 0.4268 0.071 Uiso 1 1 calc R . .
C24 C 0.6974(5) 0.5260(3) 0.5313(4) 0.0681(15) Uani 1 1 d . . .
C23 C 1.1030(5) 0.6158(3) 0.3210(4) 0.0778(16) Uani 1 1 d . . .
H23A H 1.0787 0.6531 0.3524 0.093 Uiso 1 1 calc R . .
C22 C 1.0912(5) 0.4959(4) 0.2745(4) 0.0774(16) Uani 1 1 d . . .
H22A H 1.0588 0.4512 0.2743 0.093 Uiso 1 1 calc R . .
C21 C 0.6712(7) 0.5910(5) 0.5792(6) 0.1207(13) Uani 1 1 d D . .
C20 C 0.6370(5) 0.2594(4) 0.1731(4) 0.0769(17) Uani 1 1 d . . .
H20A H 0.5869 0.2370 0.1269 0.092 Uiso 1 1 calc R . .
C19 C 1.0246(5) 0.2535(4) 0.2573(5) 0.0834(18) Uani 1 1 d . . .
H19A H 1.0354 0.2911 0.2974 0.100 Uiso 1 1 calc R . .
C18 C 0.9638(5) 0.1363(4) 0.2175(5) 0.0822(18) Uani 1 1 d . . .
C17 C 0.6498(6) 0.0900(4) 0.4318(5) 0.099(2) Uani 1 1 d . . .
H17A H 0.5972 0.1232 0.4033 0.119 Uiso 1 1 calc R . .
C16 C 0.6470(5) 0.3315(4) 0.1728(4) 0.0793(17) Uani 1 1 d . . .
H16A H 0.6051 0.3576 0.1258 0.095 Uiso 1 1 calc R . .
C15 C 1.0567(6) 0.2594(5) 0.1749(7) 0.115(3) Uani 1 1 d . . .
H15A H 1.0889 0.3013 0.1595 0.138 Uiso 1 1 calc R . .
C14 C 1.1784(6) 0.5073(5) 0.2279(5) 0.098(2) Uani 1 1 d . . .
H14A H 1.2034 0.4706 0.1959 0.118 Uiso 1 1 calc R . .
C13 C 1.1897(6) 0.6262(5) 0.2749(6) 0.098(2) Uani 1 1 d . . .
H13A H 1.2231 0.6706 0.2750 0.118 Uiso 1 1 calc R . .
C12 C 0.8028(7) -0.0085(4) 0.5145(5) 0.098(2) Uani 1 1 d . . .
H12A H 0.8558 -0.0416 0.5425 0.118 Uiso 1 1 calc R . .
C11 C 1.2286(6) 0.5725(6) 0.2284(5) 0.103(3) Uani 1 1 d . . .
H11A H 1.2882 0.5801 0.1975 0.123 Uiso 1 1 calc R . .
C10 C 0.7176(7) 0.6568(5) 0.5747(7) 0.1207(13) Uani 1 1 d . . .
C9 C 1.0412(7) 0.2034(7) 0.1150(5) 0.113(3) Uani 1 1 d . . .
H9A H 1.0625 0.2083 0.0596 0.136 Uiso 1 1 calc R . .
C8 C 0.6989(8) -0.0306(5) 0.4742(5) 0.108(2) Uani 1 1 d . . .
C7 C 0.5520(7) 0.6341(5) 0.6780(7) 0.1207(13) Uani 1 1 d . . .
H7A H 0.5019 0.6275 0.7175 0.145 Uiso 1 1 calc R . .
C6 C 0.6655(12) -0.1085(5) 0.4761(8) 0.176(6) Uani 1 1 d . . .
H6A H 0.7291 -0.1349 0.5090 0.264 Uiso 1 1 calc R . .
H6B H 0.6462 -0.1262 0.4159 0.264 Uiso 1 1 calc R . .
H6C H 0.6002 -0.1133 0.5045 0.264 Uiso 1 1 calc R . .
C5 C 0.5808(7) 0.5798(5) 0.6311(6) 0.1207(13) Uani 1 1 d D . .
H5 H 0.5447 0.5363 0.6315 0.145 Uiso 1 1 calc R . .
C4 C 0.9961(6) 0.1423(6) 0.1360(5) 0.104(3) Uani 1 1 d . . .
H4A H 0.9869 0.1047 0.0961 0.125 Uiso 1 1 calc R . .
C3 C 0.6781(7) 0.7149(5) 0.6161(7) 0.1207(13) Uani 1 1 d . . .
H3 H 0.7051 0.7602 0.6090 0.145 Uiso 1 1 calc R . .
C2 C 0.6204(8) 0.0189(5) 0.4319(5) 0.108(2) Uani 1 1 d . . .
H2A H 0.5475 0.0044 0.4033 0.130 Uiso 1 1 calc R . .
C1 C 0.5980(7) 0.7022(5) 0.6673(7) 0.1207(13) Uani 1 1 d . . .
H1B H 0.5720 0.7400 0.6969 0.145 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
S O1 1.407(5) . ?
S O? 1.418(4) . ?
S N1 1.702(4) . ?
S C34 1.747(6) . ?
Cl2 C10 1.693(10) . ?
Cl1 C18 1.729(8) . ?
O6 C30 1.379(6) . ?
O6 C25 1.445(6) . ?
O5 C24 1.357(6) . ?
O5 C36 1.386(6) . ?
N1 C27 1.391(6) . ?
N1 C37 1.441(6) . ?
C38 C31 1.387(8) . ?
C38 C37 1.397(7) . ?
C38 C25 1.500(7) . ?
C37 C26 1.387(7) . ?
C36 C28 1.313(7) . ?
C36 C30 1.447(7) . ?
C35 C19 1.378(8) . ?
C35 C18 1.398(9) . ?
C35 C27 1.470(8) . ?
O4 C24 1.185(7) . ?
C34 C17 1.374(8) . ?
C34 C33 1.379(8) . ?
C33 C12 1.364(9) . ?
C33 H33A 0.9300 . ?
C32 C30 1.324(7) . ?
C32 C29 1.467(7) . ?
C32 H32A 0.9300 . ?
C31 C16 1.374(9) . ?
C31 H31A 0.9300 . ?
O3 C27 1.210(7) . ?
C29 C22 1.396(8) . ?
C29 C23 1.391(8) . ?
C28 C25 1.490(7) . ?
C28 H28A 0.9300 . ?
C26 C20 1.366(8) . ?
C26 H26A 0.9300 . ?
C25 H25A 0.9800 . ?
C24 C21 1.495(10) . ?
C23 C13 1.365(10) . ?
C23 H23A 0.9300 . ?
C22 C14 1.378(8) . ?
C22 H22A 0.9300 . ?
C21 C10 1.370(12) . ?
C21 C5 1.462(8) . ?
C20 C16 1.372(9) . ?
C20 H20A 0.9300 . ?
C19 C15 1.383(11) . ?
C19 H19A 0.9300 . ?
C18 C4 1.371(10) . ?
C17 C2 1.394(11) . ?
C17 H17A 0.9300 . ?
C16 H16A 0.9300 . ?
C15 C9 1.389(13) . ?
C15 H15A 0.9300 . ?
C14 C11 1.371(11) . ?
C14 H14A 0.9300 . ?
C13 C11 1.370(11) . ?
C13 H13A 0.9300 . ?
C12 C8 1.332(11) . ?
C12 H12A 0.9300 . ?
C11 H11A 0.9300 . ?
C10 C3 1.395(10) . ?
C9 C4 1.339(12) . ?
C9 H9A 0.9300 . ?
C8 C2 1.388(12) . ?
C8 C6 1.531(12) . ?
C7 C5 1.335(10) . ?
C7 C1 1.423(12) . ?
C7 H7A 0.9300 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C5 H5 0.9300 . ?
C4 H4A 0.9300 . ?
C3 C1 1.359(13) . ?
C3 H3 0.9300 . ?
C2 H2A 0.9300 . ?
C1 H1B 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
O1 S O? 119.0(3) . . ?
O1 S N1 108.6(3) . . ?
O? S N1 103.3(2) . . ?
O1 S C34 110.7(3) . . ?
O? S C34 109.6(3) . . ?
N1 S C34 104.5(2) . . ?
C30 O6 C25 109.2(4) . . ?
C24 O5 C36 118.9(4) . . ?
C27 N1 C37 121.6(4) . . ?
C27 N1 S 119.9(4) . . ?
C37 N1 S 118.5(3) . . ?
C31 C38 C37 117.5(5) . . ?
C31 C38 C25 120.2(5) . . ?
C37 C38 C25 122.3(4) . . ?
C26 C37 C38 121.0(5) . . ?
C26 C37 N1 119.6(4) . . ?
C38 C37 N1 119.3(4) . . ?
C28 C36 O5 131.8(5) . . ?
C28 C36 C30 111.9(4) . . ?
O5 C36 C30 116.2(4) . . ?
C19 C35 C18 118.0(6) . . ?
C19 C35 C27 122.3(5) . . ?
C18 C35 C27 119.6(5) . . ?
C17 C34 C33 120.1(6) . . ?
C17 C34 S 118.9(5) . . ?
C33 C34 S 121.1(4) . . ?
C12 C33 C34 119.3(6) . . ?
C12 C33 H33A 120.4 . . ?
C34 C33 H33A 120.4 . . ?
C30 C32 C29 128.9(5) . . ?
C30 C32 H32A 115.5 . . ?
C29 C32 H32A 115.5 . . ?
C16 C31 C38 121.4(6) . . ?
C16 C31 H31A 119.3 . . ?
C38 C31 H31A 119.3 . . ?
C32 C30 O6 123.3(4) . . ?
C32 C30 C36 130.3(5) . . ?
O6 C30 C36 106.3(4) . . ?
C22 C29 C23 117.1(5) . . ?
C22 C29 C32 124.1(5) . . ?
C23 C29 C32 118.8(5) . . ?
C36 C28 C25 107.5(4) . . ?
C36 C28 H28A 126.3 . . ?
C25 C28 H28A 126.3 . . ?
O3 C27 N1 120.8(5) . . ?
O3 C27 C35 123.2(5) . . ?
N1 C27 C35 116.0(5) . . ?
C20 C26 C37 119.6(5) . . ?
C20 C26 H26A 120.2 . . ?
C37 C26 H26A 120.2 . . ?
O6 C25 C28 105.0(4) . . ?
O6 C25 C38 109.3(4) . . ?
C28 C25 C38 113.9(4) . . ?
O6 C25 H25A 109.5 . . ?
C28 C25 H25A 109.5 . . ?
C38 C25 H25A 109.5 . . ?
O4 C24 O5 123.8(5) . . ?
O4 C24 C21 120.6(6) . . ?
O5 C24 C21 115.6(6) . . ?
C13 C23 C29 121.1(7) . . ?
C13 C23 H23A 119.5 . . ?
C29 C23 H23A 119.5 . . ?
C14 C22 C29 121.2(7) . . ?
C14 C22 H22A 119.4 . . ?
C29 C22 H22A 119.4 . . ?
C10 C21 C5 120.1(7) . . ?
C10 C21 C24 127.1(7) . . ?
C5 C21 C24 112.6(7) . . ?
C26 C20 C16 120.5(5) . . ?
C26 C20 H20A 119.7 . . ?
C16 C20 H20A 119.7 . . ?
C35 C19 C15 119.4(8) . . ?
C35 C19 H19A 120.3 . . ?
C15 C19 H19A 120.3 . . ?
C4 C18 C35 122.4(7) . . ?
C4 C18 Cl1 118.0(6) . . ?
C35 C18 Cl1 119.6(5) . . ?
C34 C17 C2 118.7(7) . . ?
C34 C17 H17A 120.7 . . ?
C2 C17 H17A 120.7 . . ?
C31 C16 C20 120.0(6) . . ?
C31 C16 H16A 120.0 . . ?
C20 C16 H16A 120.0 . . ?
C19 C15 C9 120.6(8) . . ?
C19 C15 H15A 119.7 . . ?
C9 C15 H15A 119.7 . . ?
C11 C14 C22 120.4(8) . . ?
C11 C14 H14A 119.8 . . ?
C22 C14 H14A 119.8 . . ?
C23 C13 C11 121.3(7) . . ?
C23 C13 H13A 119.4 . . ?
C11 C13 H13A 119.4 . . ?
C8 C12 C33 122.9(8) . . ?
C8 C12 H12A 118.6 . . ?
C33 C12 H12A 118.6 . . ?
C14 C11 C13 119.0(7) . . ?
C14 C11 H11A 120.5 . . ?
C13 C11 H11A 120.5 . . ?
C21 C10 C3 121.6(8) . . ?
C21 C10 Cl2 124.6(6) . . ?
C3 C10 Cl2 113.6(7) . . ?
C4 C9 C15 120.9(7) . . ?
C4 C9 H9A 119.6 . . ?
C15 C9 H9A 119.6 . . ?
C12 C8 C2 118.4(8) . . ?
C12 C8 C6 121.0(10) . . ?
C2 C8 C6 120.6(9) . . ?
C5 C7 C1 119.7(9) . . ?
C5 C7 H7A 120.1 . . ?
C1 C7 H7A 120.1 . . ?
C8 C6 H6A 109.5 . . ?
C8 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C8 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C7 C5 C21 117.7(8) . . ?
C7 C5 H5 121.1 . . ?
C21 C5 H5 121.1 . . ?
C9 C4 C18 118.8(8) . . ?
C9 C4 H4A 120.6 . . ?
C18 C4 H4A 120.6 . . ?
C1 C3 C10 116.7(9) . . ?
C1 C3 H3 121.6 . . ?
C10 C3 H3 121.6 . . ?
C8 C2 C17 120.7(8) . . ?
C8 C2 H2A 119.6 . . ?
C17 C2 H2A 119.6 . . ?
C3 C1 C7 123.5(8) . . ?
C3 C1 H1B 118.3 . . ?
C7 C1 H1B 118.3 . . ?

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
O1 S N1 C27 51.9(4) . . . . ?
O? S N1 C27 179.1(4) . . . . ?
C34 S N1 C27 -66.2(4) . . . . ?
O1 S N1 C37 -131.8(4) . . . . ?
O? S N1 C37 -4.6(4) . . . . ?
C34 S N1 C37 110.1(4) . . . . ?
C31 C38 C37 C26 -2.1(7) . . . . ?
C25 C38 C37 C26 175.8(4) . . . . ?
C31 C38 C37 N1 177.0(4) . . . . ?
C25 C38 C37 N1 -5.1(7) . . . . ?
C27 N1 C37 C26 79.8(6) . . . . ?
S N1 C37 C26 -96.4(5) . . . . ?
C27 N1 C37 C38 -99.3(5) . . . . ?
S N1 C37 C38 84.5(5) . . . . ?
C24 O5 C36 C28 -10.2(8) . . . . ?
C24 O5 C36 C30 172.3(4) . . . . ?
O1 S C34 C17 156.6(5) . . . . ?
O? S C34 C17 23.5(6) . . . . ?
N1 S C34 C17 -86.7(5) . . . . ?
O1 S C34 C33 -22.0(5) . . . . ?
O? S C34 C33 -155.1(4) . . . . ?
N1 S C34 C33 94.7(5) . . . . ?
C17 C34 C33 C12 0.5(9) . . . . ?
S C34 C33 C12 179.2(5) . . . . ?
C37 C38 C31 C16 1.3(8) . . . . ?
C25 C38 C31 C16 -176.6(5) . . . . ?
C29 C32 C30 O6 -1.2(8) . . . . ?
C29 C32 C30 C36 177.3(5) . . . . ?
C25 O6 C30 C32 176.4(5) . . . . ?
C25 O6 C30 C36 -2.4(5) . . . . ?
C28 C36 C30 C32 -177.3(5) . . . . ?
O5 C36 C30 C32 0.7(8) . . . . ?
C28 C36 C30 O6 1.3(6) . . . . ?
O5 C36 C30 O6 179.3(4) . . . . ?
C30 C32 C29 C22 2.5(9) . . . . ?
C30 C32 C29 C23 -174.8(5) . . . . ?
O5 C36 C28 C25 -177.4(5) . . . . ?
C30 C36 C28 C25 0.2(6) . . . . ?
C37 N1 C27 O3 -179.0(5) . . . . ?
S N1 C27 O3 -2.9(7) . . . . ?
C37 N1 C27 C35 0.3(7) . . . . ?
S N1 C27 C35 176.5(4) . . . . ?
C19 C35 C27 O3 -103.4(7) . . . . ?
C18 C35 C27 O3 72.9(7) . . . . ?
C19 C35 C27 N1 77.2(7) . . . . ?
C18 C35 C27 N1 -106.5(6) . . . . ?
C38 C37 C26 C20 1.2(7) . . . . ?
N1 C37 C26 C20 -177.9(4) . . . . ?
C30 O6 C25 C28 2.5(5) . . . . ?
C30 O6 C25 C38 125.1(4) . . . . ?
C36 C28 C25 O6 -1.6(6) . . . . ?
C36 C28 C25 C38 -121.1(5) . . . . ?
C31 C38 C25 O6 -48.7(6) . . . . ?
C37 C38 C25 O6 133.4(4) . . . . ?
C31 C38 C25 C28 68.3(6) . . . . ?
C37 C38 C25 C28 -109.5(5) . . . . ?
C36 O5 C24 O4 -1.6(9) . . . . ?
C36 O5 C24 C21 177.7(6) . . . . ?
C22 C29 C23 C13 0.6(9) . . . . ?
C32 C29 C23 C13 178.1(5) . . . . ?
C23 C29 C22 C14 -0.9(9) . . . . ?
C32 C29 C22 C14 -178.2(6) . . . . ?
O4 C24 C21 C10 -171.9(9) . . . . ?
O5 C24 C21 C10 8.9(13) . . . . ?
O4 C24 C21 C5 4.6(11) . . . . ?
O5 C24 C21 C5 -174.7(7) . . . . ?
C37 C26 C20 C16 0.6(9) . . . . ?
C18 C35 C19 C15 1.1(9) . . . . ?
C27 C35 C19 C15 177.5(6) . . . . ?
C19 C35 C18 C4 -0.9(9) . . . . ?
C27 C35 C18 C4 -177.4(6) . . . . ?
C19 C35 C18 Cl1 -179.5(4) . . . . ?
C27 C35 C18 Cl1 4.1(7) . . . . ?
C33 C34 C17 C2 -0.1(10) . . . . ?
S C34 C17 C2 -178.8(5) . . . . ?
C38 C31 C16 C20 0.4(9) . . . . ?
C26 C20 C16 C31 -1.4(9) . . . . ?
C35 C19 C15 C9 -0.3(11) . . . . ?
C29 C22 C14 C11 1.0(11) . . . . ?
C29 C23 C13 C11 -0.4(10) . . . . ?
C34 C33 C12 C8 -0.7(11) . . . . ?
C22 C14 C11 C13 -0.8(11) . . . . ?
C23 C13 C11 C14 0.5(11) . . . . ?
C5 C21 C10 C3 -2.3(16) . . . . ?
C24 C21 C10 C3 173.9(9) . . . . ?
C5 C21 C10 Cl2 -176.4(8) . . . . ?
C24 C21 C10 Cl2 -0.2(16) . . . . ?
C19 C15 C9 C4 -0.7(12) . . . . ?
C33 C12 C8 C2 0.5(12) . . . . ?
C33 C12 C8 C6 -178.1(7) . . . . ?
C1 C7 C5 C21 7.9(14) . . . . ?
C10 C21 C5 C7 -4.5(15) . . . . ?
C24 C21 C5 C7 178.8(8) . . . . ?
C15 C9 C4 C18 0.9(12) . . . . ?
C35 C18 C4 C9 -0.1(11) . . . . ?
Cl1 C18 C4 C9 178.5(6) . . . . ?
C21 C10 C3 C1 5.3(15) . . . . ?
Cl2 C10 C3 C1 -180.0(8) . . . . ?
C12 C8 C2 C17 0.0(12) . . . . ?
C6 C8 C2 C17 178.5(7) . . . . ?
C34 C17 C2 C8 -0.1(12) . . . . ?
C10 C3 C1 C7 -1.8(15) . . . . ?
C5 C7 C1 C3 -5.1(15) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.34
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.547
_refine_diff_density_min         -0.871
_refine_diff_density_rms         0.083
