# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_111
_database_code_depnum_ccdc_archive 'CCDC 2106142'
loop_
_audit_author_name
_audit_author_address
'Dongxin Zhang'
;Anhui University of Technology
China
;
_audit_update_record             
;
2021-08-28 deposited with the CCDC.	2021-10-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
N-((1R,4R)-4-(4-methoxyphenyl)-1'-methyl-2'-oxo-3-phenylspiro[cyclopentane-1,3'-indolin]-2-en-2-yl)-N,4-dimethylbenzenesulfonamide
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H32 N2 O4 S'
_chemical_formula_weight         564.67

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/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.7637(19)
_cell_length_b                   28.138(5)
_cell_length_c                   10.943(2)
_cell_angle_alpha                90
_cell_angle_beta                 104.379(3)
_cell_angle_gamma                90
_cell_volume                     2912.3(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5330
_cell_measurement_theta_min      2.2718
_cell_measurement_theta_max      26.6897

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_F_000             1192
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.153
_shelx_estimated_absorpt_T_min   0.977
_shelx_estimated_absorpt_T_max   0.982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.977
_exptl_absorpt_correction_T_max  0.982
_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18465
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.053
_diffrn_reflns_theta_max         27.558
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6715
_reflns_number_gt                4745
_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (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)+(0.1000P)²+0.5893P] 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         6715
_refine_ls_number_parameters     374
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0457
_refine_ls_wR_factor_ref         0.1534
_refine_ls_wR_factor_gt          0.1305
_refine_ls_goodness_of_fit_ref   0.900
_refine_ls_restrained_S_all      0.900
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.0298(3) 0.19788(10) 0.4991(2) 0.0704(7) Uani 1 1 d . . . . .
H1 H 1.1212 0.1947 0.5495 0.084 Uiso 1 1 calc R U . . .
C2 C 0.9652(2) 0.16168(8) 0.41955(18) 0.0502(5) Uani 1 1 d . . . . .
C3 C 0.8305(2) 0.16664(7) 0.34260(17) 0.0462(4) Uani 1 1 d . . . . .
C4 C 0.7560(3) 0.20809(8) 0.3449(2) 0.0634(6) Uani 1 1 d . . . . .
H4 H 0.6654 0.2116 0.2930 0.076 Uiso 1 1 calc R U . . .
C5 C 0.8173(3) 0.24426(9) 0.4251(3) 0.0808(8) Uani 1 1 d . . . . .
H5 H 0.7673 0.2722 0.4285 0.097 Uiso 1 1 calc R U . . .
C6 C 0.9520(4) 0.23908(10) 0.5000(3) 0.0848(9) Uani 1 1 d . . . . .
H6 H 0.9922 0.2639 0.5529 0.102 Uiso 1 1 calc R U . . .
C7 C 0.7446(2) 0.11063(7) 0.59961(16) 0.0456(4) Uani 1 1 d . . . . .
C8 C 0.8295(3) 0.07343(9) 0.6532(2) 0.0815(8) Uani 1 1 d . . . . .
H8 H 0.8072 0.0426 0.6249 0.098 Uiso 1 1 calc R U . . .
C9 C 0.9477(3) 0.08204(11) 0.7489(3) 0.0957(10) Uani 1 1 d . . . . .
H9 H 1.0052 0.0567 0.7842 0.115 Uiso 1 1 calc R U . . .
C10 C 0.9832(3) 0.12726(10) 0.7941(2) 0.0672(6) Uani 1 1 d . . . . .
C11 C 0.8974(2) 0.16375(9) 0.7388(2) 0.0623(6) Uani 1 1 d . . . . .
H11 H 0.9199 0.1946 0.7672 0.075 Uiso 1 1 calc R U . . .
C12 C 0.7781(2) 0.15605(8) 0.64204(19) 0.0545(5) Uani 1 1 d . . . . .
H12 H 0.7212 0.1814 0.6061 0.065 Uiso 1 1 calc R U . . .
C13 C 0.43486(18) 0.06793(6) 0.10454(16) 0.0409(4) Uani 1 1 d . . . . .
C14 C 0.3964(2) 0.04470(7) -0.01159(19) 0.0514(5) Uani 1 1 d . . . . .
H14 H 0.4523 0.0482 -0.0686 0.062 Uiso 1 1 calc R U . . .
C15 C 0.2775(2) 0.01667(8) -0.0434(2) 0.0647(6) Uani 1 1 d . . . . .
H15 H 0.2545 0.0012 -0.1209 0.078 Uiso 1 1 calc R U . . .
C16 C 0.1935(2) 0.01144(9) 0.0376(3) 0.0724(7) Uani 1 1 d . . . . .
H16 H 0.1157 -0.0087 0.0173 0.087 Uiso 1 1 calc R U . . .
C17 C 0.2234(2) 0.03600(10) 0.1500(3) 0.0739(7) Uani 1 1 d . . . . .
H17 H 0.1633 0.0336 0.2037 0.089 Uiso 1 1 calc R U . . .
C18 C 0.3433(2) 0.06439(9) 0.1832(2) 0.0578(5) Uani 1 1 d . . . . .
H18 H 0.3625 0.0812 0.2588 0.069 Uiso 1 1 calc R U . . .
C19 C 0.4853(2) 0.18807(8) 0.00179(17) 0.0533(5) Uani 1 1 d . . . . .
H19 H 0.4948 0.1902 0.0883 0.064 Uiso 1 1 calc R U . . .
C20 C 0.54740(19) 0.15029(7) -0.04422(15) 0.0432(4) Uani 1 1 d . . . . .
C21 C 0.5268(2) 0.14755(8) -0.17475(17) 0.0546(5) Uani 1 1 d . . . . .
H21 H 0.5650 0.1221 -0.2093 0.066 Uiso 1 1 calc R U . . .
C22 C 0.4515(3) 0.18162(9) -0.25337(18) 0.0616(6) Uani 1 1 d . . . . .
H22 H 0.4396 0.1790 -0.3401 0.074 Uiso 1 1 calc R U . . .
C23 C 0.3933(2) 0.21966(8) -0.20491(18) 0.0529(5) Uani 1 1 d . . . . .
C24 C 0.4096(2) 0.22279(8) -0.07540(19) 0.0569(5) Uani 1 1 d . . . . .
H24 H 0.3701 0.2480 -0.0411 0.068 Uiso 1 1 calc R U . . .
C25 C 0.2604(3) 0.29165(10) -0.2459(3) 0.0829(8) Uani 1 1 d . . . . .
H25A H 0.1875 0.2813 -0.2071 0.124 Uiso 1 1 calc R U . . .
H25B H 0.2205 0.3126 -0.3149 0.124 Uiso 1 1 calc R U . . .
H25C H 0.3322 0.3082 -0.1849 0.124 Uiso 1 1 calc R U . . .
C26 C 1.1140(3) 0.13682(13) 0.8992(3) 0.1043(11) Uani 1 1 d . . . . .
H26A H 1.1177 0.1699 0.9210 0.156 Uiso 1 1 calc R U . . .
H26B H 1.1968 0.1285 0.8715 0.156 Uiso 1 1 calc R U . . .
H26C H 1.1104 0.1181 0.9717 0.156 Uiso 1 1 calc R U . . .
C27 C 0.65741(17) 0.09726(6) 0.25685(15) 0.0358(4) Uani 1 1 d . . . . .
C28 C 0.57116(18) 0.09343(6) 0.14123(15) 0.0377(4) Uani 1 1 d . . . . .
C29 C 0.63769(19) 0.11412(7) 0.04153(16) 0.0441(4) Uani 1 1 d . . . . .
H29 H 0.6572 0.0879 -0.0108 0.053 Uiso 1 1 calc R U . . .
C30 C 0.7812(2) 0.13421(9) 0.11861(17) 0.0599(6) Uani 1 1 d . . . . .
H30A H 0.7850 0.1683 0.1060 0.072 Uiso 1 1 calc R U . . .
H30B H 0.8585 0.1196 0.0912 0.072 Uiso 1 1 calc R U . . .
C31 C 0.79442(18) 0.12309(7) 0.25999(16) 0.0412(4) Uani 1 1 d . . . . .
C32 C 1.1529(3) 0.09811(11) 0.4728(3) 0.0834(8) Uani 1 1 d . . . . .
H32A H 1.1590 0.0648 0.4556 0.125 Uiso 1 1 calc R U . . .
H32B H 1.1608 0.1026 0.5612 0.125 Uiso 1 1 calc R U . . .
H32C H 1.2283 0.1147 0.4490 0.125 Uiso 1 1 calc R U . . .
C33 C 0.92381(19) 0.09124(8) 0.31327(18) 0.0471(4) Uani 1 1 d . . . . .
C34 C 0.6487(3) 0.02073(7) 0.3674(2) 0.0593(5) Uani 1 1 d . . . . .
H34A H 0.5858 0.0079 0.2931 0.089 Uiso 1 1 calc R U . . .
H34B H 0.6239 0.0085 0.4410 0.089 Uiso 1 1 calc R U . . .
H34C H 0.7441 0.0118 0.3694 0.089 Uiso 1 1 calc R U . . .
N1 N 0.63677(15) 0.07282(5) 0.36577(13) 0.0394(3) Uani 1 1 d . . . . .
N2 N 1.01820(16) 0.11644(7) 0.40100(15) 0.0528(4) Uani 1 1 d . . . . .
O1 O 0.32043(19) 0.25185(6) -0.29111(14) 0.0712(5) Uani 1 1 d . . . . .
O4 O 0.50561(16) 0.06772(6) 0.53090(13) 0.0625(4) Uani 1 1 d . . . . .
O3 O 0.53071(14) 0.14484(5) 0.43311(13) 0.0538(4) Uani 1 1 d . . . . .
O2 O 0.94039(16) 0.05066(6) 0.28093(16) 0.0671(4) Uani 1 1 d . . . . .
S1 S 0.58969(5) 0.10010(2) 0.48030(4) 0.04185(14) 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
C1 C2 1.385(3) . ?
C1 C6 1.388(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.382(3) . ?
C2 N2 1.408(3) . ?
C3 C4 1.378(3) . ?
C3 C31 1.511(3) . ?
C4 C5 1.380(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.374(4) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C12 1.371(3) . ?
C7 C8 1.373(3) . ?
C7 S1 1.7602(19) . ?
C8 C9 1.373(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.378(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.368(3) . ?
C10 C26 1.515(3) . ?
C11 C12 1.383(3) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C18 1.390(3) . ?
C13 C14 1.395(3) . ?
C13 C28 1.477(2) . ?
C14 C15 1.375(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.357(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.377(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.389(3) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.379(3) . ?
C19 C24 1.380(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.394(2) . ?
C20 C29 1.511(3) . ?
C21 C22 1.373(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.378(3) . ?
C22 H22 0.9300 . ?
C23 O1 1.372(2) . ?
C23 C24 1.389(3) . ?
C24 H24 0.9300 . ?
C25 O1 1.409(3) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.339(2) . ?
C27 N1 1.433(2) . ?
C27 C31 1.515(2) . ?
C28 C29 1.518(2) . ?
C29 C30 1.552(3) . ?
C29 H29 0.9800 . ?
C30 C31 1.552(3) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C33 1.541(3) . ?
C32 N2 1.449(3) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 O2 1.218(2) . ?
C33 N2 1.354(3) . ?
C34 N1 1.470(2) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
N1 S1 1.6302(15) . ?
O4 S1 1.4272(14) . ?
O3 S1 1.4266(14) . ?

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 C6 117.0(2) . . ?
C2 C1 H1 121.5 . . ?
C6 C1 H1 121.5 . . ?
C3 C2 C1 121.6(2) . . ?
C3 C2 N2 109.39(17) . . ?
C1 C2 N2 129.0(2) . . ?
C4 C3 C2 120.1(2) . . ?
C4 C3 C31 130.67(19) . . ?
C2 C3 C31 109.13(17) . . ?
C3 C4 C5 119.2(2) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C6 C5 C4 120.1(3) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C1 121.9(2) . . ?
C5 C6 H6 119.0 . . ?
C1 C6 H6 119.0 . . ?
C12 C7 C8 119.83(19) . . ?
C12 C7 S1 119.79(16) . . ?
C8 C7 S1 120.35(16) . . ?
C9 C8 C7 119.7(2) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C8 C9 C10 121.7(2) . . ?
C8 C9 H9 119.1 . . ?
C10 C9 H9 119.1 . . ?
C11 C10 C9 117.6(2) . . ?
C11 C10 C26 120.7(2) . . ?
C9 C10 C26 121.7(3) . . ?
C10 C11 C12 121.9(2) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 H11 119.1 . . ?
C7 C12 C11 119.3(2) . . ?
C7 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C18 C13 C14 117.51(18) . . ?
C18 C13 C28 122.75(16) . . ?
C14 C13 C28 119.70(16) . . ?
C15 C14 C13 121.2(2) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C16 C15 C14 120.4(2) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C17 120.0(2) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 C18 120.0(2) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C13 120.6(2) . . ?
C17 C18 H18 119.7 . . ?
C13 C18 H18 119.7 . . ?
C20 C19 C24 122.63(17) . . ?
C20 C19 H19 118.7 . . ?
C24 C19 H19 118.7 . . ?
C19 C20 C21 116.87(18) . . ?
C19 C20 C29 122.27(15) . . ?
C21 C20 C29 120.83(17) . . ?
C22 C21 C20 121.45(19) . . ?
C22 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?
C21 C22 C23 120.59(17) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
O1 C23 C22 116.17(18) . . ?
O1 C23 C24 124.6(2) . . ?
C22 C23 C24 119.22(19) . . ?
C19 C24 C23 119.2(2) . . ?
C19 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
O1 C25 H25A 109.5 . . ?
O1 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O1 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C10 C26 H26A 109.5 . . ?
C10 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C10 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 N1 124.21(15) . . ?
C28 C27 C31 113.86(15) . . ?
N1 C27 C31 121.13(14) . . ?
C27 C28 C13 127.49(16) . . ?
C27 C28 C29 111.56(15) . . ?
C13 C28 C29 120.57(15) . . ?
C20 C29 C28 114.64(15) . . ?
C20 C29 C30 113.66(17) . . ?
C28 C29 C30 103.82(14) . . ?
C20 C29 H29 108.1 . . ?
C28 C29 H29 108.1 . . ?
C30 C29 H29 108.1 . . ?
C29 C30 C31 107.98(14) . . ?
C29 C30 H30A 110.1 . . ?
C31 C30 H30A 110.1 . . ?
C29 C30 H30B 110.1 . . ?
C31 C30 H30B 110.1 . . ?
H30A C30 H30B 108.4 . . ?
C3 C31 C27 118.39(15) . . ?
C3 C31 C33 101.42(15) . . ?
C27 C31 C33 111.46(15) . . ?
C3 C31 C30 112.47(16) . . ?
C27 C31 C30 102.69(14) . . ?
C33 C31 C30 110.60(16) . . ?
N2 C32 H32A 109.5 . . ?
N2 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N2 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O2 C33 N2 125.49(19) . . ?
O2 C33 C31 126.23(18) . . ?
N2 C33 C31 108.27(17) . . ?
N1 C34 H34A 109.5 . . ?
N1 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
N1 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C27 N1 C34 117.50(14) . . ?
C27 N1 S1 122.57(12) . . ?
C34 N1 S1 119.76(12) . . ?
C33 N2 C2 111.45(16) . . ?
C33 N2 C32 124.3(2) . . ?
C2 N2 C32 124.09(19) . . ?
C23 O1 C25 118.22(18) . . ?
O3 S1 O4 118.98(9) . . ?
O3 S1 N1 107.62(8) . . ?
O4 S1 N1 107.27(9) . . ?
O3 S1 C7 108.38(9) . . ?
O4 S1 C7 106.90(9) . . ?
N1 S1 C7 107.17(8) . . ?

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
C6 C1 C2 C3 1.3(3) . . . . ?
C6 C1 C2 N2 -179.2(2) . . . . ?
C1 C2 C3 C4 -0.9(3) . . . . ?
N2 C2 C3 C4 179.48(18) . . . . ?
C1 C2 C3 C31 175.36(18) . . . . ?
N2 C2 C3 C31 -4.2(2) . . . . ?
C2 C3 C4 C5 -0.3(3) . . . . ?
C31 C3 C4 C5 -175.7(2) . . . . ?
C3 C4 C5 C6 1.1(4) . . . . ?
C4 C5 C6 C1 -0.7(4) . . . . ?
C2 C1 C6 C5 -0.5(4) . . . . ?
C12 C7 C8 C9 -0.1(4) . . . . ?
S1 C7 C8 C9 -178.0(2) . . . . ?
C7 C8 C9 C10 0.6(5) . . . . ?
C8 C9 C10 C11 -0.9(5) . . . . ?
C8 C9 C10 C26 -179.7(3) . . . . ?
C9 C10 C11 C12 0.7(4) . . . . ?
C26 C10 C11 C12 179.4(2) . . . . ?
C8 C7 C12 C11 -0.1(3) . . . . ?
S1 C7 C12 C11 177.77(16) . . . . ?
C10 C11 C12 C7 -0.2(3) . . . . ?
C18 C13 C14 C15 -4.4(3) . . . . ?
C28 C13 C14 C15 173.35(19) . . . . ?
C13 C14 C15 C16 0.8(3) . . . . ?
C14 C15 C16 C17 3.0(4) . . . . ?
C15 C16 C17 C18 -3.1(4) . . . . ?
C16 C17 C18 C13 -0.7(4) . . . . ?
C14 C13 C18 C17 4.3(3) . . . . ?
C28 C13 C18 C17 -173.4(2) . . . . ?
C24 C19 C20 C21 -2.0(3) . . . . ?
C24 C19 C20 C29 176.06(19) . . . . ?
C19 C20 C21 C22 1.7(3) . . . . ?
C29 C20 C21 C22 -176.4(2) . . . . ?
C20 C21 C22 C23 -0.2(4) . . . . ?
C21 C22 C23 O1 179.8(2) . . . . ?
C21 C22 C23 C24 -1.1(3) . . . . ?
C20 C19 C24 C23 0.8(3) . . . . ?
O1 C23 C24 C19 179.9(2) . . . . ?
C22 C23 C24 C19 0.8(3) . . . . ?
N1 C27 C28 C13 6.0(3) . . . . ?
C31 C27 C28 C13 175.84(16) . . . . ?
N1 C27 C28 C29 -166.91(15) . . . . ?
C31 C27 C28 C29 2.9(2) . . . . ?
C18 C13 C28 C27 33.2(3) . . . . ?
C14 C13 C28 C27 -144.5(2) . . . . ?
C18 C13 C28 C29 -154.47(19) . . . . ?
C14 C13 C28 C29 27.9(3) . . . . ?
C19 C20 C29 C28 49.9(3) . . . . ?
C21 C20 C29 C28 -132.08(19) . . . . ?
C19 C20 C29 C30 -69.3(2) . . . . ?
C21 C20 C29 C30 108.7(2) . . . . ?
C27 C28 C29 C20 -127.34(17) . . . . ?
C13 C28 C29 C20 59.2(2) . . . . ?
C27 C28 C29 C30 -2.8(2) . . . . ?
C13 C28 C29 C30 -176.25(17) . . . . ?
C20 C29 C30 C31 126.82(17) . . . . ?
C28 C29 C30 C31 1.6(2) . . . . ?
C4 C3 C31 C27 -56.3(3) . . . . ?
C2 C3 C31 C27 127.95(17) . . . . ?
C4 C3 C31 C33 -178.5(2) . . . . ?
C2 C3 C31 C33 5.71(19) . . . . ?
C4 C3 C31 C30 63.3(3) . . . . ?
C2 C3 C31 C30 -112.45(18) . . . . ?
C28 C27 C31 C3 122.86(18) . . . . ?
N1 C27 C31 C3 -67.0(2) . . . . ?
C28 C27 C31 C33 -120.13(17) . . . . ?
N1 C27 C31 C33 50.0(2) . . . . ?
C28 C27 C31 C30 -1.7(2) . . . . ?
N1 C27 C31 C30 168.47(16) . . . . ?
C29 C30 C31 C3 -128.50(18) . . . . ?
C29 C30 C31 C27 -0.1(2) . . . . ?
C29 C30 C31 C33 118.90(18) . . . . ?
C3 C31 C33 O2 175.94(19) . . . . ?
C27 C31 C33 O2 49.0(3) . . . . ?
C30 C31 C33 O2 -64.6(2) . . . . ?
C3 C31 C33 N2 -5.31(18) . . . . ?
C27 C31 C33 N2 -132.23(16) . . . . ?
C30 C31 C33 N2 114.19(18) . . . . ?
C28 C27 N1 C34 66.0(2) . . . . ?
C31 C27 N1 C34 -103.1(2) . . . . ?
C28 C27 N1 S1 -109.32(18) . . . . ?
C31 C27 N1 S1 81.57(19) . . . . ?
O2 C33 N2 C2 -178.06(19) . . . . ?
C31 C33 N2 C2 3.2(2) . . . . ?
O2 C33 N2 C32 -1.8(3) . . . . ?
C31 C33 N2 C32 179.41(19) . . . . ?
C3 C2 N2 C33 0.6(2) . . . . ?
C1 C2 N2 C33 -178.9(2) . . . . ?
C3 C2 N2 C32 -175.6(2) . . . . ?
C1 C2 N2 C32 4.8(3) . . . . ?
C22 C23 O1 C25 -179.3(2) . . . . ?
C24 C23 O1 C25 1.6(3) . . . . ?
C27 N1 S1 O3 18.89(15) . . . . ?
C34 N1 S1 O3 -156.30(15) . . . . ?
C27 N1 S1 O4 148.01(13) . . . . ?
C34 N1 S1 O4 -27.17(17) . . . . ?
C27 N1 S1 C7 -97.49(14) . . . . ?
C34 N1 S1 C7 87.32(16) . . . . ?
C12 C7 S1 O3 8.09(18) . . . . ?
C8 C7 S1 O3 -174.0(2) . . . . ?
C12 C7 S1 O4 -121.29(17) . . . . ?
C8 C7 S1 O4 56.6(2) . . . . ?
C12 C7 S1 N1 123.97(16) . . . . ?
C8 C7 S1 N1 -58.1(2) . . . . ?

_refine_diff_density_max         0.375
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.037



