# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

####################################################################### 
# 
# 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_exp_3696
_database_code_depnum_ccdc_archive 'CCDC 1997562'
loop_
_audit_author_name
_audit_author_address
'Liu Zhenhua'
;Shandong Normal University
China
;
_audit_update_record             
;
2020-04-17 deposited with the CCDC.	2020-08-03 downloaded from the CCDC.
;
_audit_creation_date             2019-12-25
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '0.18(C18 H17 N3 O2 S)'
_chemical_formula_sum            'C3.27 H3.09 N0.55 O0.36 S0.18'
_chemical_formula_weight         61.71
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 H1 N1 O1 S1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   16.2468(10)
_cell_length_b                   5.4421(2)
_cell_length_c                   20.7446(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 112.695(7)
_cell_angle_gamma                90.00
_cell_volume                     1692.15(16)
_cell_formula_units_Z            22
_cell_measurement_reflns_used    1888
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.0040
_cell_measurement_theta_min      8.5850
_exptl_absorpt_coefficient_mu    1.826
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65778
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            5835
_diffrn_reflns_theta_full        70.77
_diffrn_reflns_theta_max         70.78
_diffrn_reflns_theta_min         4.42
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0793
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9973
_diffrn_measured_fraction_theta_max 0.9774
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00   5.00   1.00    1.00    --    0.00  57.00   0.00   25
  2  ω     13.00  70.00   1.00    1.00    --    0.00  77.00  30.00   57
  3  ω    -28.00   8.00   1.00    1.00    --    0.00  77.00  30.00   36
  4  ω     46.00 109.00   1.00    2.92    --   54.00  57.00  30.00   63
  5  ω     77.00 109.00   1.00    2.92    --   54.00  57.00 -30.00   32
  6  ω    -15.00  84.00   1.00    2.92    --   54.00 -77.00 120.00   99
  7  ω     30.00 117.00   1.00    2.92    --   54.00  77.00-120.00   87
  8  ω    118.00 150.00   1.00    2.92    --  108.00 111.00 -90.00   32
  9  ω     60.00 101.00   1.00    2.92    --  108.00-111.00-120.00   41
 10  ω     38.00 118.00   1.00    2.92    --  108.00 -50.00-150.00   80
 11  ω     65.00 138.00   1.00    2.92    --  108.00 -77.00-120.00   73
 12  ω     43.00 133.00   1.00    2.92    --  108.00 -37.00   0.00   90
 13  ω     85.00 176.00   1.00    2.92    --  108.00  37.00-180.00   91
 14  ω    145.00 176.00   1.00    2.92    --  108.00  63.00   0.00   31
 15  ω     99.00 125.00   1.00    2.92    --  108.00  63.00   0.00   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0582691000
_diffrn_orient_matrix_UB_12      -0.0207945000
_diffrn_orient_matrix_UB_13      -0.0433089000
_diffrn_orient_matrix_UB_21      -0.0834143000
_diffrn_orient_matrix_UB_22      -0.0618789000
_diffrn_orient_matrix_UB_23      -0.0654139000
_diffrn_orient_matrix_UB_31      -0.0143642000
_diffrn_orient_matrix_UB_32      0.2755691000
_diffrn_orient_matrix_UB_33      -0.0179525000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                2472
_reflns_number_total             3187
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.175
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       0.0020(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         3187
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0456
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0624P)²+0.3340P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1173
_refine_ls_wR_factor_ref         0.1321
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(C1')=Sof(H1')=Sof(C2')=Sof(H2')=Sof(C4')=Sof(H4')=Sof(C5')=Sof(H5')=1-
 FVAR(1)
 Sof(C1)=Sof(H1)=Sof(C2)=Sof(H2)=Sof(C4)=Sof(H4)=Sof(C5)=Sof(H5)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C9(H9), C14(H14), C15(H15), C16(H16),
 C17(H17), C18(H18), C1'(H1'), C2'(H2'), C4'(H4'), C5'(H5')
3.c X=CH2 refined with riding coordinates:
 C11(H11A,H11B)
3.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
C1 C 0.4834(11) 0.557(4) 0.3297(9) 0.104(5) Uani 0.61(3) 1 d P A 1
H1 H 0.4663 0.4385 0.2948 0.125 Uiso 0.61(3) 1 calc PR A 1
C2 C 0.5582(12) 0.508(4) 0.3980(10) 0.116(6) Uani 0.61(3) 1 d P A 1
H2 H 0.5872 0.3575 0.4065 0.139 Uiso 0.61(3) 1 calc PR A 1
C3 C 0.5831(2) 0.6840(9) 0.44710(19) 0.0928(11) Uani 1 1 d . . .
C4 C 0.5455(8) 0.906(2) 0.4304(6) 0.102(4) Uani 0.61(3) 1 d P A 1
H4 H 0.5673 1.0345 0.4621 0.123 Uiso 0.61(3) 1 calc PR A 1
C5 C 0.4756(8) 0.9515(17) 0.3678(5) 0.087(3) Uani 0.61(3) 1 d P A 1
H5 H 0.4512 1.1085 0.3588 0.105 Uiso 0.61(3) 1 calc PR A 1
C6 C 0.44136(16) 0.7734(5) 0.31911(13) 0.0621(7) Uani 1 1 d . . .
C7 C 0.6582(3) 0.6292(10) 0.51704(18) 0.1357(17) Uani 1 1 d . A .
H7A H 0.6388 0.5072 0.5415 0.203 Uiso 1 1 calc R . .
H7B H 0.6740 0.7769 0.5444 0.203 Uiso 1 1 calc R . .
H7C H 0.7092 0.5691 0.5093 0.203 Uiso 1 1 calc R . .
C8 C 0.36583(15) 0.8170(4) 0.25263(13) 0.0561(6) Uani 1 1 d . A .
C9 C 0.32494(15) 0.6612(4) 0.19822(12) 0.0531(6) Uani 1 1 d . . .
H9 H 0.3400 0.4990 0.1938 0.064 Uiso 1 1 calc R A .
C10 C 0.19197(15) 0.7176(4) 0.08649(12) 0.0533(6) Uani 1 1 d . . .
C11 C 0.21083(19) 0.5477(6) 0.04992(15) 0.0820(9) Uani 1 1 d . A .
H11A H 0.2672 0.4761 0.0665 0.098 Uiso 1 1 calc R . .
H11B H 0.1679 0.4984 0.0073 0.098 Uiso 1 1 calc R . .
C12 C 0.10188(14) 0.8320(4) 0.06710(11) 0.0504(5) Uani 1 1 d . A .
H12A H 0.0720 0.8341 0.0166 0.061 Uiso 1 1 calc R . .
H12B H 0.1092 1.0010 0.0832 0.061 Uiso 1 1 calc R . .
C13 C 0.08756(14) 0.7043(4) 0.19448(11) 0.0469(5) Uani 1 1 d . A .
C14 C 0.06964(16) 0.9048(5) 0.22759(13) 0.0583(6) Uani 1 1 d . . .
H14 H 0.0294 1.0246 0.2022 0.070 Uiso 1 1 calc R . .
C15 C 0.11280(19) 0.9245(6) 0.29947(14) 0.0700(7) Uani 1 1 d . . .
H15 H 0.1019 1.0588 0.3227 0.084 Uiso 1 1 calc R . .
C16 C 0.17162(19) 0.7455(6) 0.33626(14) 0.0742(8) Uani 1 1 d . . .
H16 H 0.1999 0.7586 0.3846 0.089 Uiso 1 1 calc R . .
C17 C 0.1895(2) 0.5463(5) 0.30259(14) 0.0737(8) Uani 1 1 d . . .
H17 H 0.2300 0.4271 0.3281 0.088 Uiso 1 1 calc R . .
C18 C 0.14738(16) 0.5241(4) 0.23123(12) 0.0566(6) Uani 1 1 d . . .
H18 H 0.1589 0.3903 0.2081 0.068 Uiso 1 1 calc R . .
C1' C 0.5087(12) 0.601(4) 0.3300(13) 0.070(4) Uani 0.39(3) 1 d P A 2
H1' H 0.5061 0.5060 0.2919 0.084 Uiso 0.39(3) 1 calc PR A 2
C2' C 0.5725(14) 0.564(4) 0.3871(11) 0.069(4) Uani 0.39(3) 1 d P A 2
H2' H 0.6149 0.4472 0.3884 0.083 Uiso 0.39(3) 1 calc PR A 2
C4' C 0.5102(17) 0.832(7) 0.4443(8) 0.149(11) Uani 0.39(3) 1 d P A 2
H4' H 0.5086 0.8949 0.4855 0.179 Uiso 0.39(3) 1 calc PR A 2
C5' C 0.4409(14) 0.885(6) 0.3810(8) 0.117(8) Uani 0.39(3) 1 d P A 2
H5' H 0.3951 0.9906 0.3791 0.140 Uiso 0.39(3) 1 calc PR A 2
N1 N 0.25798(12) 0.7939(3) 0.15224(10) 0.0511(5) Uani 1 1 d . A .
N2 N 0.25681(15) 1.0229(4) 0.17626(12) 0.0691(6) Uani 1 1 d . . .
N3 N 0.32279(15) 1.0364(4) 0.23746(12) 0.0735(7) Uani 1 1 d . A .
O1 O 0.03181(11) 0.4182(3) 0.08617(8) 0.0623(5) Uani 1 1 d . A .
O2 O -0.04981(10) 0.8072(3) 0.08050(9) 0.0634(5) Uani 1 1 d . A .
S1 S 0.03327(3) 0.67467(10) 0.10304(3) 0.0486(2) 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 H1 0.9300 . ?
C1 C2 1.49(2) . ?
C1 C6 1.334(18) . ?
C2 H2 0.9300 . ?
C2 C3 1.34(2) . ?
C3 C4 1.339(13) . ?
C3 C7 1.522(4) . ?
C3 C2' 1.36(2) . ?
C3 C4' 1.414(19) . ?
C4 H4 0.9300 . ?
C4 C5 1.377(13) . ?
C5 H5 0.9300 . ?
C5 C6 1.355(9) . ?
C6 C8 1.469(3) . ?
C6 C1' 1.393(19) . ?
C6 C5' 1.421(14) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.362(3) . ?
C8 N3 1.358(3) . ?
C9 H9 0.9300 . ?
C9 N1 1.347(3) . ?
C10 C11 1.305(4) . ?
C10 C12 1.496(3) . ?
C10 N1 1.433(3) . ?
C11 H11A 0.9300 . ?
C11 H11B 0.9300 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 S1 1.781(2) . ?
C13 C14 1.379(3) . ?
C13 C18 1.384(3) . ?
C13 S1 1.764(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.386(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.372(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.380(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.376(3) . ?
C18 H18 0.9300 . ?
C1' H1' 0.9300 . ?
C1' C2' 1.25(3) . ?
C2' H2' 0.9300 . ?
C4' H4' 0.9300 . ?
C4' C5' 1.39(2) . ?
C5' H5' 0.9300 . ?
N1 N2 1.345(3) . ?
N2 N3 1.310(3) . ?
O1 S1 1.4369(17) . ?
O2 S1 1.4400(16) . ?

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 H1 120.3 . . ?
C6 C1 H1 120.3 . . ?
C6 C1 C2 119.3(14) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.4(14) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 C7 118.7(9) . . ?
C2 C3 C2' 20.8(14) . . ?
C2 C3 C4' 111.9(12) . . ?
C4 C3 C2 118.3(9) . . ?
C4 C3 C7 122.8(5) . . ?
C4 C3 C2' 108.4(9) . . ?
C4 C3 C4' 35.4(12) . . ?
C2' C3 C7 123.4(8) . . ?
C2' C3 C4' 115.4(11) . . ?
C4' C3 C7 120.1(7) . . ?
C3 C4 H4 118.9 . . ?
C3 C4 C5 122.2(8) . . ?
C5 C4 H4 118.9 . . ?
C4 C5 H5 119.1 . . ?
C6 C5 C4 121.8(9) . . ?
C6 C5 H5 119.1 . . ?
C1 C6 C5 118.1(8) . . ?
C1 C6 C8 119.0(8) . . ?
C1 C6 C1' 19.8(14) . . ?
C1 C6 C5' 114.1(11) . . ?
C5 C6 C8 122.6(5) . . ?
C5 C6 C1' 106.9(10) . . ?
C5 C6 C5' 33.5(10) . . ?
C1' C6 C8 125.5(10) . . ?
C1' C6 C5' 114.8(12) . . ?
C5' C6 C8 119.0(6) . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C6 129.9(2) . . ?
N3 C8 C6 121.9(2) . . ?
N3 C8 C9 108.2(2) . . ?
C8 C9 H9 127.6 . . ?
N1 C9 C8 104.8(2) . . ?
N1 C9 H9 127.6 . . ?
C11 C10 C12 124.3(2) . . ?
C11 C10 N1 120.1(2) . . ?
N1 C10 C12 115.5(2) . . ?
C10 C11 H11A 120.0 . . ?
C10 C11 H11B 120.0 . . ?
H11A C11 H11B 120.0 . . ?
C10 C12 H12A 109.0 . . ?
C10 C12 H12B 109.0 . . ?
C10 C12 S1 113.12(16) . . ?
H12A C12 H12B 107.8 . . ?
S1 C12 H12A 109.0 . . ?
S1 C12 H12B 109.0 . . ?
C14 C13 C18 121.7(2) . . ?
C14 C13 S1 119.59(17) . . ?
C18 C13 S1 118.76(17) . . ?
C13 C14 H14 120.6 . . ?
C13 C14 C15 118.7(2) . . ?
C15 C14 H14 120.6 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 119.9(3) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 119.5 . . ?
C15 C16 C17 120.9(3) . . ?
C17 C16 H16 119.5 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0(2) . . ?
C18 C17 H17 120.0 . . ?
C13 C18 H18 120.6 . . ?
C17 C18 C13 118.8(2) . . ?
C17 C18 H18 120.6 . . ?
C6 C1' H1' 117.5 . . ?
C2' C1' C6 124.9(19) . . ?
C2' C1' H1' 117.5 . . ?
C3 C2' H2' 118.1 . . ?
C1' C2' C3 123.7(15) . . ?
C1' C2' H2' 118.1 . . ?
C3 C4' H4' 119.5 . . ?
C5' C4' C3 121.0(12) . . ?
C5' C4' H4' 119.5 . . ?
C6 C5' H5' 120.6 . . ?
C4' C5' C6 118.7(12) . . ?
C4' C5' H5' 120.6 . . ?
C9 N1 C10 128.4(2) . . ?
N2 N1 C9 110.94(18) . . ?
N2 N1 C10 120.59(19) . . ?
N3 N2 N1 106.74(19) . . ?
N2 N3 C8 109.3(2) . . ?
C13 S1 C12 105.79(10) . . ?
O1 S1 C12 108.62(11) . . ?
O1 S1 C13 107.76(10) . . ?
O1 S1 O2 118.83(11) . . ?
O2 S1 C12 106.43(10) . . ?
O2 S1 C13 108.70(10) . . ?

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
C1 C2 C3 C4 -6.4(15) . . . . ?
C1 C2 C3 C7 178.8(9) . . . . ?
C1 C2 C3 C2' -72(4) . . . . ?
C1 C2 C3 C4' 32.2(18) . . . . ?
C1 C6 C8 C9 4.9(11) . . . . ?
C1 C6 C8 N3 -177.1(10) . . . . ?
C1 C6 C1' C2' -102(6) . . . . ?
C1 C6 C5' C4' 27.7(19) . . . . ?
C2 C1 C6 C5 8.1(15) . . . . ?
C2 C1 C6 C8 -177.9(9) . . . . ?
C2 C1 C6 C1' 67(5) . . . . ?
C2 C1 C6 C5' -29.1(16) . . . . ?
C2 C3 C4 C5 7.5(13) . . . . ?
C2 C3 C2' C1' 94(5) . . . . ?
C2 C3 C4' C5' -34(2) . . . . ?
C3 C4 C5 C6 -0.7(12) . . . . ?
C3 C4' C5' C6 4(3) . . . . ?
C4 C3 C2' C1' -29(2) . . . . ?
C4 C3 C4' C5' 74.5(19) . . . . ?
C4 C5 C6 C1 -7.3(12) . . . . ?
C4 C5 C6 C8 178.9(6) . . . . ?
C4 C5 C6 C1' -25.0(14) . . . . ?
C4 C5 C6 C5' 84.5(18) . . . . ?
C5 C6 C8 C9 178.7(8) . . . . ?
C5 C6 C8 N3 -3.3(8) . . . . ?
C5 C6 C1' C2' 25(3) . . . . ?
C5 C6 C5' C4' -77.3(17) . . . . ?
C6 C1 C2 C3 -1.4(18) . . . . ?
C6 C8 C9 N1 177.8(3) . . . . ?
C6 C8 N3 N2 -178.0(2) . . . . ?
C6 C1' C2' C3 2(3) . . . . ?
C7 C3 C4 C5 -177.8(6) . . . . ?
C7 C3 C2' C1' 176.9(17) . . . . ?
C7 C3 C4' C5' 179.9(14) . . . . ?
C8 C6 C1' C2' -179.4(17) . . . . ?
C8 C6 C5' C4' 176.5(13) . . . . ?
C8 C9 N1 C10 -178.0(2) . . . . ?
C8 C9 N1 N2 0.3(3) . . . . ?
C9 C8 N3 N2 0.3(3) . . . . ?
C9 N1 N2 N3 -0.1(3) . . . . ?
C10 C12 S1 C13 63.90(19) . . . . ?
C10 C12 S1 O1 -51.56(19) . . . . ?
C10 C12 S1 O2 179.41(16) . . . . ?
C10 N1 N2 N3 178.3(2) . . . . ?
C11 C10 C12 S1 90.5(3) . . . . ?
C11 C10 N1 C9 -30.1(4) . . . . ?
C11 C10 N1 N2 151.8(3) . . . . ?
C12 C10 N1 C9 145.9(2) . . . . ?
C12 C10 N1 N2 -32.2(3) . . . . ?
C13 C14 C15 C16 -0.4(4) . . . . ?
C14 C13 C18 C17 0.3(4) . . . . ?
C14 C13 S1 C12 88.6(2) . . . . ?
C14 C13 S1 O1 -155.33(19) . . . . ?
C14 C13 S1 O2 -25.3(2) . . . . ?
C14 C15 C16 C17 0.8(4) . . . . ?
C15 C16 C17 C18 -0.6(5) . . . . ?
C16 C17 C18 C13 0.1(4) . . . . ?
C18 C13 C14 C15 -0.1(4) . . . . ?
C18 C13 S1 C12 -91.4(2) . . . . ?
C18 C13 S1 O1 24.6(2) . . . . ?
C18 C13 S1 O2 154.65(18) . . . . ?
C1' C6 C8 C9 27.2(13) . . . . ?
C1' C6 C8 N3 -154.9(12) . . . . ?
C1' C6 C5' C4' 6(2) . . . . ?
C2' C3 C4 C5 27.5(13) . . . . ?
C2' C3 C4' C5' -12(3) . . . . ?
C4' C3 C4 C5 -80.8(16) . . . . ?
C4' C3 C2' C1' 9(3) . . . . ?
C5' C6 C8 C9 -142.3(17) . . . . ?
C5' C6 C8 N3 35.7(18) . . . . ?
C5' C6 C1' C2' -9(3) . . . . ?
N1 C10 C12 S1 -85.3(2) . . . . ?
N1 N2 N3 C8 -0.2(3) . . . . ?
N3 C8 C9 N1 -0.4(3) . . . . ?
S1 C13 C14 C15 179.84(19) . . . . ?
S1 C13 C18 C17 -179.7(2) . . . . ?

_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.497
_oxdiff_exptl_absorpt_empirical_full_min 0.565

