# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_g210120b
_database_code_depnum_ccdc_archive 'CCDC 2057937'
loop_
_audit_author_name
_audit_author_address
'Zhanqun Liang'
;Soochow University
China
;
_audit_update_record             
;
2021-01-22 deposited with the CCDC.	2021-10-05 downloaded from the CCDC.
;
_audit_creation_date             2021-01-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H17 N O2 S'
_chemical_formula_sum            'C19 H17 N O2 S'
_chemical_formula_weight         323.39
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C N O H S Br'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.0402(6)
_cell_length_b                   7.1269(6)
_cell_length_c                   17.5281(8)
_cell_angle_alpha                79.600(6)
_cell_angle_beta                 84.651(5)
_cell_angle_gamma                84.242(7)
_cell_volume                     858.11(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2852
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      77.1770
_cell_measurement_theta_min      5.1460
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.741
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81744
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             340
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_av_unetI/netI     0.0495
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            8455
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.649
_diffrn_reflns_theta_min         5.146
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4471
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -22.00    4.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.1093   37.0000  120.0000 26

#__ type_ start__ end____ width___ exp.time_
  2 omega  -47.00   25.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.1093   37.0000 -180.0000 72

#__ type_ start__ end____ width___ exp.time_
  3 omega -116.00  -16.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.1093  -37.0000 -150.0000 100

#__ type_ start__ end____ width___ exp.time_
  4 omega  -50.00   34.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.1093   57.0000    0.0000 84

#__ type_ start__ end____ width___ exp.time_
  5 omega   35.00   94.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       40.1093 -125.0000 -120.0000 59

#__ type_ start__ end____ width___ exp.time_
  6 omega   18.00   76.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       40.1093 -125.0000   90.0000 58

#__ type_ start__ end____ width___ exp.time_
  7 omega   86.00  124.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   30.0000 -120.0000 38

#__ type_ start__ end____ width___ exp.time_
  8 omega   58.00   85.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000 -111.0000 -180.0000 27

#__ type_ start__ end____ width___ exp.time_
  9 omega   40.00   76.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -61.0000  -90.0000 36

#__ type_ start__ end____ width___ exp.time_
 10 omega   43.00   75.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -30.0000  -60.0000 32

#__ type_ start__ end____ width___ exp.time_
 11 omega   56.00  108.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -94.0000 -180.0000 52

#__ type_ start__ end____ width___ exp.time_
 12 omega   86.00  159.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   45.0000  -90.0000 73

#__ type_ start__ end____ width___ exp.time_
 13 omega   58.00   83.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  178.0000  150.0000 25

#__ type_ start__ end____ width___ exp.time_
 14 omega   72.00  104.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  178.0000  120.0000 32

#__ type_ start__ end____ width___ exp.time_
 15 omega   95.00  143.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -61.0000  150.0000 48

#__ type_ start__ end____ width___ exp.time_
 16 omega   82.00  114.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000 -111.0000  -60.0000 32

#__ type_ start__ end____ width___ exp.time_
 17 omega   43.00   73.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -61.0000  150.0000 30

#__ type_ start__ end____ width___ exp.time_
 18 omega  104.00  135.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   45.0000   90.0000 31

#__ type_ start__ end____ width___ exp.time_
 19 omega  115.00  141.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  178.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
 20 omega   87.00  129.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   30.0000 -180.0000 42

#__ type_ start__ end____ width___ exp.time_
 21 omega  132.00  160.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   30.0000 -180.0000 28

#__ type_ start__ end____ width___ exp.time_
 22 omega   83.00  114.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000 -111.0000  120.0000 31

#__ type_ start__ end____ width___ exp.time_
 23 omega   37.00   78.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000 -111.0000  120.0000 41

#__ type_ start__ end____ width___ exp.time_
 24 omega   36.00  114.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000 -111.0000  150.0000 78

#__ type_ start__ end____ width___ exp.time_
 25 omega   80.00  105.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000 -111.0000  -90.0000 25

#__ type_ start__ end____ width___ exp.time_
 26 omega   77.00  115.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000 -111.0000    0.0000 38

#__ type_ start__ end____ width___ exp.time_
 27 omega   43.00   80.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -61.0000  -60.0000 37

#__ type_ start__ end____ width___ exp.time_
 28 omega   88.00  118.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   30.0000  150.0000 30

#__ type_ start__ end____ width___ exp.time_
 29 omega  121.00  152.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   30.0000  150.0000 31

#__ type_ start__ end____ width___ exp.time_
 30 omega   49.00   75.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -61.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
 31 omega   99.00  125.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -61.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
 32 omega  116.00  149.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  178.0000  120.0000 33

#__ type_ start__ end____ width___ exp.time_
 33 omega  113.00  144.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -61.0000  -60.0000 31

#__ type_ start__ end____ width___ exp.time_
 34 omega  112.00  138.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  111.0000  120.0000 26

#__ type_ start__ end____ width___ exp.time_
 35 omega  105.00  142.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -61.0000  -90.0000 37

#__ type_ start__ end____ width___ exp.time_
 36 omega  142.00  175.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   45.0000   90.0000 33

#__ type_ start__ end____ width___ exp.time_
 37 omega   93.00  118.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  178.0000 -180.0000 25

#__ type_ start__ end____ width___ exp.time_
 38 omega   59.00  109.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  178.0000  -90.0000 50

#__ type_ start__ end____ width___ exp.time_
 39 omega   39.00   64.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -30.0000 -180.0000 25

#__ type_ start__ end____ width___ exp.time_
 40 omega   77.00  116.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -77.0000  -30.0000 39

#__ type_ start__ end____ width___ exp.time_
 41 omega   36.00  110.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000 -111.0000   90.0000 74
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.1452937000
_diffrn_orient_matrix_UB_12      -0.1679268000
_diffrn_orient_matrix_UB_13      0.0293430000
_diffrn_orient_matrix_UB_21      -0.1464050000
_diffrn_orient_matrix_UB_22      -0.1427760000
_diffrn_orient_matrix_UB_23      -0.0056407000
_diffrn_orient_matrix_UB_31      0.0781862000
_diffrn_orient_matrix_UB_32      -0.0083579000
_diffrn_orient_matrix_UB_33      -0.0844958000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2912
_reflns_number_total             3609
_reflns_odcompleteness_completeness 95.33
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     80.95
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.414
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         3609
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0676
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1149P)²+0.2751P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1766
_refine_ls_wR_factor_ref         0.1958
_refine_special_details          ?
_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
 Fixed Sof: C2(0.6) H2A(0.6) H2B(0.6) C15(0.6) H15A(0.6) H15B(0.6) H15C(0.6)
 C10(0.4) H10A(0.4) H10B(0.4) C16(0.4) H16A(0.4) H16B(0.4) H16C(0.4)
3.a Secondary CH2 refined with riding coordinates:
 C0AA(H0AA,H0AB), C2(H2A,H2B), C10(H10A,H10B)
3.b Aromatic/amide H refined with riding coordinates:
 C1AA(H1AA), C2AA(H2AA), C5(H5), C6(H6), C8(H8), C12(H12), C13(H13), C14(H14),
 C3AA(H3AA), C4AA(H4AA)
3.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.41556(9) 0.70177(11) 0.21253(3) 0.0460(2) Uani 1 1 d . . . . .
O2 O 0.2306(3) 0.4255(3) 0.32890(12) 0.0577(5) Uani 1 1 d . . . . .
C3 C 0.7389(4) 0.6159(4) 0.11882(13) 0.0388(5) Uani 1 1 d . . . . .
C4 C 0.6613(3) 0.8479(3) 0.29740(12) 0.0367(5) Uani 1 1 d . . . . .
C1 C 0.5226(3) 0.7039(3) 0.29918(13) 0.0372(5) Uani 1 1 d . . . . .
C0AA C 0.6011(4) 0.7801(4) 0.13613(14) 0.0454(6) Uani 1 1 d . . . . .
H0AA H 0.541108 0.840048 0.089152 0.054 Uiso 1 1 calc R U . . .
H0AB H 0.670691 0.874871 0.152527 0.054 Uiso 1 1 calc R U . . .
C1AA C 0.6777(4) 0.4746(4) 0.08289(14) 0.0449(6) Uani 1 1 d . . . . .
H1AA H 0.551192 0.483746 0.070365 0.054 Uiso 1 1 calc R U . . .
C2AA C 0.8487(4) 0.7907(4) 0.31539(15) 0.0436(6) Uani 1 1 d . . . . .
H2AA H 0.887822 0.661091 0.328017 0.052 Uiso 1 1 calc R U . . .
C5 C 0.4720(4) 0.5923(4) 0.36716(15) 0.0436(6) Uani 1 1 d . . . . .
H5 H 0.529729 0.607544 0.410990 0.052 Uiso 1 1 calc R U . . .
C6 C 0.9270(4) 0.5973(4) 0.13865(15) 0.0453(6) Uani 1 1 d . . . . .
H6 H 0.970089 0.689335 0.162735 0.054 Uiso 1 1 calc R U . . .
C7 C 0.9881(4) 0.3062(4) 0.08634(14) 0.0454(6) Uani 1 1 d . . . . .
C8 C 0.8000(4) 0.3233(4) 0.06578(15) 0.0472(6) Uani 1 1 d . . . . .
H8 H 0.757796 0.232788 0.040628 0.057 Uiso 1 1 calc R U . . .
C9 C 0.3329(4) 0.4488(4) 0.37709(16) 0.0490(6) Uani 1 1 d . . . . .
O10 O 0.3287(5) 0.3473(4) 0.44923(14) 0.0935(11) Uani 1 1 d . . . . .
C11 C 1.1174(5) 0.1480(5) 0.06829(16) 0.0546(7) Uani 1 1 d . . . . .
C12 C 0.6048(4) 1.0429(4) 0.27863(16) 0.0478(6) Uani 1 1 d . . . . .
H12 H 0.480013 1.082904 0.265988 0.057 Uiso 1 1 calc R U . . .
C13 C 1.0510(4) 0.4433(4) 0.12300(16) 0.0486(6) Uani 1 1 d . . . . .
H13 H 1.176415 0.431623 0.137006 0.058 Uiso 1 1 calc R U . . .
C14 C 0.9786(4) 0.9270(5) 0.31461(17) 0.0577(8) Uani 1 1 d . . . . .
H14 H 1.104383 0.888255 0.326105 0.069 Uiso 1 1 calc R U . . .
N15 N 1.2200(5) 0.0224(5) 0.05316(18) 0.0722(9) Uani 1 1 d . . . . .
C3AA C 0.9194(5) 1.1198(5) 0.29667(16) 0.0613(9) Uani 1 1 d . . . . .
H3AA H 1.005027 1.211041 0.296704 0.074 Uiso 1 1 calc R U . . .
C4AA C 0.7338(5) 1.1767(4) 0.27877(17) 0.0589(8) Uani 1 1 d . . . . .
H4AA H 0.694788 1.306507 0.266657 0.071 Uiso 1 1 calc R U . . .
C2 C 0.1668(11) 0.2209(10) 0.4701(4) 0.0624(18) Uani 0.6 1 d . . P A 2
H2A H 0.194101 0.132831 0.517655 0.075 Uiso 0.6 1 calc R U P A 2
H2B H 0.166517 0.144860 0.429493 0.075 Uiso 0.6 1 calc R U P A 2
C15 C -0.0385(11) 0.3191(12) 0.4822(5) 0.092(2) Uani 0.6 1 d . . P A 2
H15A H -0.079966 0.384640 0.433002 0.137 Uiso 0.6 1 calc R U P A 2
H15B H -0.037720 0.409448 0.516701 0.137 Uiso 0.6 1 calc R U P A 2
H15C H -0.124537 0.223943 0.504397 0.137 Uiso 0.6 1 calc R U P A 2
C10 C 0.254(2) 0.154(2) 0.4570(11) 0.105(6) Uani 0.4 1 d . . P A 1
H10A H 0.123501 0.165185 0.480460 0.127 Uiso 0.4 1 calc R U P A 1
H10B H 0.244498 0.131159 0.404538 0.127 Uiso 0.4 1 calc R U P A 1
C16 C 0.3420(15) -0.0080(12) 0.4965(6) 0.075(3) Uani 0.4 1 d . . P A 1
H16A H 0.462227 -0.038800 0.468947 0.112 Uiso 0.4 1 calc R U P A 1
H16B H 0.262353 -0.111706 0.500827 0.112 Uiso 0.4 1 calc R U P A 1
H16C H 0.364045 0.012181 0.547484 0.112 Uiso 0.4 1 calc R U P A 1


_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 C1 1.760(2) . ?
S1 C0AA 1.834(3) . ?
O2 C9 1.204(3) . ?
C3 C0AA 1.499(4) . ?
C3 C1AA 1.401(4) . ?
C3 C6 1.388(4) . ?
C4 C1 1.481(3) . ?
C4 C2AA 1.389(4) . ?
C4 C12 1.395(4) . ?
C1 C5 1.347(3) . ?
C0AA H0AA 0.9700 . ?
C0AA H0AB 0.9700 . ?
C1AA H1AA 0.9300 . ?
C1AA C8 1.370(4) . ?
C2AA H2AA 0.9300 . ?
C2AA C14 1.397(4) . ?
C5 H5 0.9300 . ?
C5 C9 1.462(4) . ?
C6 H6 0.9300 . ?
C6 C13 1.383(4) . ?
C7 C8 1.392(4) . ?
C7 C11 1.438(4) . ?
C7 C13 1.390(4) . ?
C8 H8 0.9300 . ?
C9 O10 1.338(4) . ?
O10 C2 1.501(7) . ?
O10 C10 1.505(15) . ?
C11 N15 1.146(4) . ?
C12 H12 0.9300 . ?
C12 C4AA 1.382(4) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C14 C3AA 1.384(5) . ?
C3AA H3AA 0.9300 . ?
C3AA C4AA 1.376(5) . ?
C4AA H4AA 0.9300 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C15 1.555(11) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C16 1.359(18) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 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
C1 S1 C0AA 103.55(12) . . ?
C1AA C3 C0AA 119.9(2) . . ?
C6 C3 C0AA 121.7(2) . . ?
C6 C3 C1AA 118.4(2) . . ?
C2AA C4 C1 120.4(2) . . ?
C2AA C4 C12 119.2(2) . . ?
C12 C4 C1 120.4(2) . . ?
C4 C1 S1 117.43(17) . . ?
C5 C1 S1 122.9(2) . . ?
C5 C1 C4 119.5(2) . . ?
S1 C0AA H0AA 109.3 . . ?
S1 C0AA H0AB 109.3 . . ?
C3 C0AA S1 111.66(18) . . ?
C3 C0AA H0AA 109.3 . . ?
C3 C0AA H0AB 109.3 . . ?
H0AA C0AA H0AB 107.9 . . ?
C3 C1AA H1AA 119.3 . . ?
C8 C1AA C3 121.5(2) . . ?
C8 C1AA H1AA 119.3 . . ?
C4 C2AA H2AA 119.8 . . ?
C4 C2AA C14 120.3(3) . . ?
C14 C2AA H2AA 119.8 . . ?
C1 C5 H5 117.6 . . ?
C1 C5 C9 124.8(2) . . ?
C9 C5 H5 117.6 . . ?
C3 C6 H6 119.6 . . ?
C13 C6 C3 120.7(2) . . ?
C13 C6 H6 119.6 . . ?
C8 C7 C11 119.7(3) . . ?
C13 C7 C8 120.0(3) . . ?
C13 C7 C11 120.3(3) . . ?
C1AA C8 C7 119.5(2) . . ?
C1AA C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
O2 C9 C5 126.0(3) . . ?
O2 C9 O10 123.3(3) . . ?
O10 C9 C5 110.7(2) . . ?
C9 O10 C2 114.9(4) . . ?
C9 O10 C10 114.4(8) . . ?
N15 C11 C7 179.3(3) . . ?
C4 C12 H12 119.9 . . ?
C4AA C12 C4 120.1(3) . . ?
C4AA C12 H12 119.9 . . ?
C6 C13 C7 119.9(3) . . ?
C6 C13 H13 120.0 . . ?
C7 C13 H13 120.0 . . ?
C2AA C14 H14 120.1 . . ?
C3AA C14 C2AA 119.7(3) . . ?
C3AA C14 H14 120.1 . . ?
C14 C3AA H3AA 120.0 . . ?
C4AA C3AA C14 120.0(3) . . ?
C4AA C3AA H3AA 120.0 . . ?
C12 C4AA H4AA 119.7 . . ?
C3AA C4AA C12 120.7(3) . . ?
C3AA C4AA H4AA 119.7 . . ?
O10 C2 H2A 107.9 . . ?
O10 C2 H2B 107.9 . . ?
O10 C2 C15 117.7(6) . . ?
H2A C2 H2B 107.2 . . ?
C15 C2 H2A 107.9 . . ?
C15 C2 H2B 107.9 . . ?
C2 C15 H15A 109.5 . . ?
C2 C15 H15B 109.5 . . ?
C2 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O10 C10 H10A 106.7 . . ?
O10 C10 H10B 106.7 . . ?
H10A C10 H10B 106.6 . . ?
C16 C10 O10 122.6(12) . . ?
C16 C10 H10A 106.7 . . ?
C16 C10 H10B 106.7 . . ?
C10 C16 H16A 109.5 . . ?
C10 C16 H16B 109.5 . . ?
C10 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 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
S1 C1 C5 C9 3.9(4) . . . . ?
O2 C9 O10 C2 -8.6(6) . . . . ?
O2 C9 O10 C10 24.6(8) . . . . ?
C3 C1AA C8 C7 1.8(4) . . . . ?
C3 C6 C13 C7 0.6(4) . . . . ?
C4 C1 C5 C9 178.2(2) . . . . ?
C4 C2AA C14 C3AA 0.7(4) . . . . ?
C4 C12 C4AA C3AA 0.6(4) . . . . ?
C1 S1 C0AA C3 85.5(2) . . . . ?
C1 C4 C2AA C14 -179.2(2) . . . . ?
C1 C4 C12 C4AA 178.5(2) . . . . ?
C1 C5 C9 O2 -8.7(5) . . . . ?
C1 C5 C9 O10 173.3(3) . . . . ?
C0AA S1 C1 C4 31.6(2) . . . . ?
C0AA S1 C1 C5 -154.0(2) . . . . ?
C0AA C3 C1AA C8 179.6(2) . . . . ?
C0AA C3 C6 C13 179.2(2) . . . . ?
C1AA C3 C0AA S1 68.6(3) . . . . ?
C1AA C3 C6 C13 0.3(4) . . . . ?
C2AA C4 C1 S1 -121.1(2) . . . . ?
C2AA C4 C1 C5 64.3(3) . . . . ?
C2AA C4 C12 C4AA -0.6(4) . . . . ?
C2AA C14 C3AA C4AA -0.8(4) . . . . ?
C5 C9 O10 C2 169.5(4) . . . . ?
C5 C9 O10 C10 -157.4(7) . . . . ?
C6 C3 C0AA S1 -110.3(2) . . . . ?
C6 C3 C1AA C8 -1.5(4) . . . . ?
C8 C7 C13 C6 -0.3(4) . . . . ?
C9 O10 C2 C15 -71.2(7) . . . . ?
C9 O10 C10 C16 133.7(14) . . . . ?
C11 C7 C8 C1AA -179.8(3) . . . . ?
C11 C7 C13 C6 178.6(3) . . . . ?
C12 C4 C1 S1 59.8(3) . . . . ?
C12 C4 C1 C5 -114.8(3) . . . . ?
C12 C4 C2AA C14 0.0(4) . . . . ?
C13 C7 C8 C1AA -0.8(4) . . . . ?
C14 C3AA C4AA C12 0.1(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
