# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_metoxydtf
_database_code_depnum_ccdc_archive 'CCDC 2076928'
loop_
_audit_author_name
_audit_author_address
'Jian-Bin Lin'
;The Memorial University of Newfoundland
Canada
;
_audit_update_record             
;
2021-04-12 deposited with the CCDC.	2021-06-11 downloaded from the CCDC.
;
_audit_creation_date             2020-01-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C13 H14 O S4'
_chemical_formula_sum            'C13 H14 O S4'
_chemical_formula_weight         314.48
_chemical_melting_point          ?
_chemical_oxdiff_formula         C13S4OH14
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'
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      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_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                   20.4907(2)
_cell_length_b                   5.32821(5)
_cell_length_c                   13.26611(11)
_cell_angle_alpha                90
_cell_angle_beta                 100.5862(9)
_cell_angle_gamma                90
_cell_volume                     1423.73(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14713
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.9160
_cell_measurement_theta_min      2.1960
_shelx_estimated_absorpt_T_max   0.645
_shelx_estimated_absorpt_T_min   0.447
_exptl_absorpt_coefficient_mu    6.002
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57499
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.68a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0639
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            33850
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.298
_diffrn_reflns_theta_min         2.193
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     25.00 120.00   0.50    0.13    --   47.82  77.00-150.00  190
  2  ω     25.00 120.00   0.50    0.13    --   47.82  77.00 -90.00  190
  3  ω     25.00 120.00   0.50    0.13    --   47.82  77.00 -30.00  190
  4  ω     25.00 120.00   0.50    0.13    --   47.82  77.00  60.00  190
  5  ω     33.00 119.00   0.50    0.13    --   47.82  57.00  60.00  172
  6  ω     25.00 120.00   0.50    0.13    --   47.82  77.00 120.00  190
  7  ω     25.00 120.00   0.50    0.13    --   47.82  77.00 150.00  190
  8  ω     85.00 178.00   0.50    0.50    --  107.75  77.00 -90.00  186
  9  ω     85.00 178.00   0.50    0.50    --  107.75  77.00-120.00  186
 10  ω     91.00 178.00   0.50    0.50    --  107.75  61.00-180.00  174
 11  ω     95.00 178.00   0.50    0.50    --  107.75  45.00 -90.00  166
 12  ω     95.00 178.00   0.50    0.50    --  107.75  45.00 -60.00  166
 13  ω     95.00 178.00   0.50    0.50    --  107.75  30.00   0.00  166
 14  ω     95.00 178.00   0.50    0.50    --  107.75  30.00  30.00  166
 15  ω     85.00 178.00   0.50    0.50    --  107.75  77.00 150.00  186
 16  ω     95.00 135.00   0.50    0.50    --  107.75  45.00 120.00   80
 17  ω     94.00 178.00   0.50    0.50    --  107.75  15.00 -30.00  168
 18  ω    101.00 178.00   0.50    0.50    --  107.75  89.00-136.00  154
 19  ω     95.00 178.00   0.50    0.50    --  107.75 125.00-180.00  166
 20  ω     95.00 178.00   0.50    0.50    --  107.75 125.00 -60.00  166
 21  ω     95.00 178.00   0.50    0.50    --  107.75 125.00 -30.00  166
 22  ω     35.00  79.00   0.50    0.50    --  107.75 -61.00 120.00   88
 23  ω     35.00  79.00   0.50    0.50    --  107.75 -61.00 -30.00   88
 24  ω     35.00  79.00   0.50    0.50    --  107.75 -61.00 -90.00   88
 25  ω    -26.00  30.00   0.50    0.13    --   47.82 -19.00  90.00  112
 26  ω    -20.00  76.00   0.50    0.13    --   47.82 -89.00 107.00  192
 27  ω     35.00 112.00   0.50    0.50    --  107.75-125.00  90.00  154
 28  ω     35.00 112.00   0.50    0.50    --  107.75-125.00 -30.00  154
 29  ω     35.00 112.00   0.50    0.50    --  107.75-125.00 -90.00  154
 30  ω     35.00 112.00   0.50    0.50    --  107.75-125.00-150.00  154
 31  ω     35.00 108.00   0.50    0.50    --  107.75-109.00-144.78  146
 32  ω     35.00 106.00   0.50    0.50    --  107.75 -94.00-150.00  142
 33  ω     35.00 106.00   0.50    0.50    --  107.75 -94.00-120.00  142
 34  ω     35.00 106.00   0.50    0.50    --  107.75 -94.00 -90.00  142
 35  ω     35.00 106.00   0.50    0.50    --  107.75 -94.00 -30.00  142
 36  ω     35.00 106.00   0.50    0.50    --  107.75 -94.00   0.00  142
 37  ω     35.00 106.00   0.50    0.50    --  107.75 -99.00 105.67  142
 38  ω     35.00 105.00   0.50    0.50    --  107.75 -89.00 107.00  140
 39  ω    -16.00  28.00   0.50    0.13    --  -47.82  19.00 -90.00   88
 40  ω    -16.00  28.00   0.50    0.13    --  -47.82  19.00 -30.00   88
 41  ω    -16.00  28.00   0.50    0.13    --  -47.82  19.00   0.00   88
 42  ω    -16.00  28.00   0.50    0.13    --  -47.82  19.00-150.00   88
 43  ω    -43.00 -14.00   0.50    0.50    --  -86.25  45.00-120.00   58
 44  ω    -79.00 -13.00   0.50    0.50    --  -86.25  89.00-136.00  132
 45  ω    -76.00  25.00   0.50    0.13    --  -47.82  89.00-136.00  202
 46  ω    -43.00 -14.00   0.50    0.50    --  -86.25  45.00 150.00   58
 47  ω   -159.00 -79.00   0.50    0.50    --  -86.25 -89.00 107.00  160
 48  ω   -119.00 -73.00   0.50    0.13    --  -47.82-125.00 -90.00   92
 49  ω   -119.00 -73.00   0.50    0.13    --  -47.82-125.00-180.00   92
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0291390000
_diffrn_orient_matrix_UB_12      -0.2531569000
_diffrn_orient_matrix_UB_13      0.0261675000
_diffrn_orient_matrix_UB_21      -0.0662883000
_diffrn_orient_matrix_UB_22      0.0655162000
_diffrn_orient_matrix_UB_23      -0.0704723000
_diffrn_orient_matrix_UB_31      0.0246818000
_diffrn_orient_matrix_UB_32      -0.1233259000
_diffrn_orient_matrix_UB_33      -0.0911110000
_diffrn_oxdiff_digest_frames     
;
017d5c49f18452b5f89137c09e67e0246b00063c6bc
;
_diffrn_oxdiff_digest_hkl        
;
01bafc30b317769138a6110c7b6aa250cc9b9f
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2744
_reflns_number_total             3010
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.363
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         3010
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0336
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0467P)²+1.0690P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0881
_refine_ls_wR_factor_ref         0.0906
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C8(H8), C9(H9), C11(H11), C12(H12)
2.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.27907(2) 0.72604(9) 0.59390(3) 0.02430(13) Uani 1 1 d . . . . .
S2 S 0.26004(2) 0.34647(9) 0.42999(3) 0.02414(13) Uani 1 1 d . . . . .
S3 S 0.37747(2) 0.53511(9) 0.34172(4) 0.02660(13) Uani 1 1 d . . . . .
S4 S 0.39962(2) 0.94944(9) 0.52787(4) 0.02706(13) Uani 1 1 d . . . . .
O1 O 0.05256(7) 0.5188(3) 0.90897(10) 0.0258(3) Uani 1 1 d . . . . .
C1 C 0.32618(9) 0.5547(3) 0.43322(14) 0.0233(4) Uani 1 1 d . . . . .
C2 C 0.33558(9) 0.7276(4) 0.50869(14) 0.0239(4) Uani 1 1 d . . . . .
C3 C 0.23523(9) 0.4577(3) 0.54318(14) 0.0229(4) Uani 1 1 d . . . . .
C4 C 0.34583(11) 0.2614(4) 0.26810(15) 0.0293(4) Uani 1 1 d . . . . .
H4A H 0.368845 0.241953 0.210016 0.044 Uiso 1 1 calc GR . . . .
H4B H 0.298123 0.281779 0.242548 0.044 Uiso 1 1 calc GR . . . .
H4C H 0.353359 0.112062 0.311819 0.044 Uiso 1 1 calc GR . . . .
C5 C 0.46269(11) 0.7773(5) 0.61438(19) 0.0405(5) Uani 1 1 d . . . . .
H5A H 0.472264 0.619538 0.581982 0.061 Uiso 1 1 calc GR . . . .
H5B H 0.446668 0.740751 0.678024 0.061 Uiso 1 1 calc GR . . . .
H5C H 0.503244 0.878384 0.629908 0.061 Uiso 1 1 calc GR . . . .
C6 C 0.18614(9) 0.3395(3) 0.57955(14) 0.0239(4) Uani 1 1 d . . . . .
H6 H 0.168678 0.195170 0.541982 0.029 Uiso 1 1 calc R . . . .
C7 C 0.15574(9) 0.3998(3) 0.66795(14) 0.0228(4) Uani 1 1 d . . . . .
C8 C 0.17379(10) 0.5978(4) 0.73651(15) 0.0254(4) Uani 1 1 d . . . . .
H8 H 0.209473 0.704173 0.727457 0.030 Uiso 1 1 calc R . . . .
C9 C 0.14091(10) 0.6435(4) 0.81780(15) 0.0254(4) Uani 1 1 d . . . . .
H9 H 0.154115 0.780007 0.863022 0.031 Uiso 1 1 calc R . . . .
C10 C 0.08896(9) 0.4898(4) 0.83261(14) 0.0227(4) Uani 1 1 d . . . . .
C11 C 0.06991(10) 0.2902(4) 0.76557(15) 0.0257(4) Uani 1 1 d . . . . .
H11 H 0.034325 0.184077 0.775307 0.031 Uiso 1 1 calc R . . . .
C12 C 0.10268(10) 0.2465(4) 0.68504(15) 0.0261(4) Uani 1 1 d . . . . .
H12 H 0.089147 0.109811 0.640054 0.031 Uiso 1 1 calc R . . . .
C13 C 0.06547(11) 0.7388(4) 0.97132(15) 0.0282(4) Uani 1 1 d . . . . .
H13A H 0.059569 0.888246 0.927537 0.042 Uiso 1 1 calc GR . . . .
H13B H 0.111149 0.733387 1.009633 0.042 Uiso 1 1 calc GR . . . .
H13C H 0.034538 0.745365 1.019503 0.042 Uiso 1 1 calc GR . . . .


_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 C2 1.7607(19) . ?
S1 C3 1.7556(19) . ?
S2 C1 1.7460(19) . ?
S2 C3 1.7733(19) . ?
S3 C1 1.7487(19) . ?
S3 C4 1.808(2) . ?
S4 C2 1.750(2) . ?
S4 C5 1.812(2) . ?
O1 C10 1.373(2) . ?
O1 C13 1.431(2) . ?
C1 C2 1.348(3) . ?
C3 C6 1.349(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6 0.9500 . ?
C6 C7 1.461(3) . ?
C7 C8 1.398(3) . ?
C7 C12 1.411(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.394(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.385(3) . ?
C10 C11 1.395(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.382(3) . ?
C12 H12 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?

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
C3 S1 C2 96.22(9) . . ?
C1 S2 C3 96.24(9) . . ?
C1 S3 C4 102.80(9) . . ?
C2 S4 C5 100.29(11) . . ?
C10 O1 C13 116.83(15) . . ?
S2 C1 S3 120.51(11) . . ?
C2 C1 S2 117.19(15) . . ?
C2 C1 S3 122.30(15) . . ?
S4 C2 S1 118.30(11) . . ?
C1 C2 S1 116.90(15) . . ?
C1 C2 S4 124.80(15) . . ?
S1 C3 S2 113.00(10) . . ?
C6 C3 S1 127.28(15) . . ?
C6 C3 S2 119.71(15) . . ?
S3 C4 H4A 109.5 . . ?
S3 C4 H4B 109.5 . . ?
S3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
S4 C5 H5A 109.5 . . ?
S4 C5 H5B 109.5 . . ?
S4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6 115.1 . . ?
C3 C6 C7 129.83(18) . . ?
C7 C6 H6 115.1 . . ?
C8 C7 C6 125.96(17) . . ?
C8 C7 C12 116.88(17) . . ?
C12 C7 C6 117.15(17) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 C7 121.83(18) . . ?
C9 C8 H8 119.1 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 119.97(18) . . ?
C10 C9 H9 120.0 . . ?
O1 C10 C9 125.01(17) . . ?
O1 C10 C11 115.47(16) . . ?
C9 C10 C11 119.51(17) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.16(18) . . ?
C12 C11 H11 119.9 . . ?
C7 C12 H12 119.2 . . ?
C11 C12 C7 121.65(18) . . ?
C11 C12 H12 119.2 . . ?
O1 C13 H13A 109.5 . . ?
O1 C13 H13B 109.5 . . ?
O1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 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 C3 C6 C7 0.7(3) . . . . ?
S2 C1 C2 S1 -1.0(2) . . . . ?
S2 C1 C2 S4 178.59(10) . . . . ?
S2 C3 C6 C7 -177.61(15) . . . . ?
S3 C1 C2 S1 179.18(10) . . . . ?
S3 C1 C2 S4 -1.2(3) . . . . ?
O1 C10 C11 C12 179.06(17) . . . . ?
C1 S2 C3 S1 6.21(12) . . . . ?
C1 S2 C3 C6 -175.25(16) . . . . ?
C2 S1 C3 S2 -6.61(12) . . . . ?
C2 S1 C3 C6 174.98(18) . . . . ?
C3 S1 C2 S4 -174.92(11) . . . . ?
C3 S1 C2 C1 4.73(17) . . . . ?
C3 S2 C1 S3 176.59(11) . . . . ?
C3 S2 C1 C2 -3.20(17) . . . . ?
C3 C6 C7 C8 -1.8(3) . . . . ?
C3 C6 C7 C12 177.30(19) . . . . ?
C4 S3 C1 S2 -3.85(14) . . . . ?
C4 S3 C1 C2 175.93(16) . . . . ?
C5 S4 C2 S1 88.87(13) . . . . ?
C5 S4 C2 C1 -90.75(19) . . . . ?
C6 C7 C8 C9 178.75(18) . . . . ?
C6 C7 C12 C11 -178.97(18) . . . . ?
C7 C8 C9 C10 0.3(3) . . . . ?
C8 C7 C12 C11 0.2(3) . . . . ?
C8 C9 C10 O1 -179.10(17) . . . . ?
C8 C9 C10 C11 -0.1(3) . . . . ?
C9 C10 C11 C12 0.0(3) . . . . ?
C10 C11 C12 C7 0.0(3) . . . . ?
C12 C7 C8 C9 -0.3(3) . . . . ?
C13 O1 C10 C9 6.3(3) . . . . ?
C13 O1 C10 C11 -172.68(17) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.546
_oxdiff_exptl_absorpt_empirical_full_min 0.649
####################################################################### 
# 
# 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_p-och3_twin1_hklf4
_database_code_depnum_ccdc_archive 'CCDC 2077628'
loop_
_audit_author_name
_audit_author_address
'Jian-Bin Lin'
;The Memorial University of Newfoundland
Canada
;
_audit_update_record             
;
2021-04-14 deposited with the CCDC.	2021-06-11 downloaded from the CCDC.
;
_audit_creation_date             2020-03-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H26 O2 S8'
_chemical_formula_sum            'C26 H26 O2 S8'
_chemical_formula_weight         626.95
_chemical_melting_point          ?
_chemical_oxdiff_formula         C26H26O2S8
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'
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                   10.11380(10)
_cell_length_b                   13.0705(2)
_cell_length_c                   21.6545(2)
_cell_angle_alpha                98.3050(10)
_cell_angle_beta                 93.3530(10)
_cell_angle_gamma                94.9550(10)
_cell_volume                     2814.63(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    23110
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.2050
_cell_measurement_theta_min      3.4190
_shelx_estimated_absorpt_T_max   0.751
_shelx_estimated_absorpt_T_min   0.539
_exptl_absorpt_coefficient_mu    6.071
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74936
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.74a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.116
_exptl_crystal_size_mid          0.067
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            22234
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.658
_diffrn_reflns_theta_min         2.067
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     31.00 120.00   0.50    2.17    --   47.70  61.00   8.00  178
  2  ω     91.00 178.00   0.50    8.67    --  107.75  61.00   8.00  174
  3  ω     95.00 178.00   0.50    8.67    --  107.75  45.00 -30.00  166
  4  ω     95.00 178.00   0.50    8.67    --  107.75  30.00  60.00  166
  5  ω     95.00 178.00   0.50    8.67    --  107.75  45.00   0.00  166
  6  ω     95.00 178.00   0.50    8.67    --  107.75  45.00-150.00  166
  7  ω     94.00 178.00   0.50    8.67    --  107.75  15.00 -60.00  168
  8  ω     95.00 178.00   0.50    8.67    --  107.75  45.00  90.00  166
  9  ω     95.00 178.00   0.50    8.67    --  107.75 125.00 120.00  166
 10  ω     85.00 178.00   0.50    8.67    --  107.75  77.00 -60.00  186
 11  ω     94.00 178.00   0.50    8.67    --  107.75  15.00-120.00  168
 12  ω     35.00  79.00   0.50    8.67    --  107.75 -61.00-130.00   88
 13  ω     35.00 106.00   0.50    8.67    --  107.75 -94.00 -60.00  142
 14  ω     38.00  72.00   0.50    8.67    --  107.75 -61.00  30.00   68
 15  ω     35.00 106.00   0.50    8.67    --  107.75 -94.00 -30.00  142
 16  ω     34.00  95.00   0.50    2.17    --   47.70-125.00  90.00  122
 17  ω     35.00 106.00   0.50    8.67    --  107.75-100.00  95.83  142
 18  ω     35.00 106.00   0.50    8.67    --  107.75 -94.00 120.00  142
 19  ω     35.00 106.00   0.50    8.67    --  107.75 -94.00 150.00  142
 20  ω     35.00 131.00   0.50    8.67    --  107.75 -77.00  30.00  192
 21  ω     94.00 178.00   0.50    8.67    --  107.75  15.00 150.00  168
 22  ω     35.00 107.00   0.50    8.67    --  107.75-107.00   3.46  144
 23  ω     35.00  79.00   0.50    8.67    --  107.75 -61.00  90.00   88
 24  ω     35.00 106.00   0.50    8.67    --  107.75 -94.00  30.00  142
 25  ω     35.00 106.00   0.50    8.67    --  107.75 -94.00 -90.00  142
 26  ω     35.00 112.00   0.50    8.67    --  107.75-125.00-180.00  154
 27  ω     35.00  79.00   0.50    8.67    --  107.75 -61.00-180.00   88
 28  ω     35.00 106.00   0.50    8.67    --  107.75 -94.00-120.00  142
 29  ω     35.00 106.00   0.50    8.67    --  107.75 -94.00   0.00  142
 30  ω     35.00 112.00   0.50    8.67    --  107.75-125.00 -30.00  154
 31  ω     35.00 107.00   0.50    8.67    --  107.75-105.00-173.92  144
 32  ω     35.00 106.00   0.50    8.67    --  107.75 -94.00-150.00  142
 33  ω     35.00 106.00   0.50    8.67    --  107.75 -94.00-180.00  142
 34  ω     35.00 112.00   0.50    8.67    --  107.75-125.00 -60.00  154
 35  ω     35.00 106.00   0.50    8.67    --  107.75 -94.00  60.00  142
 36  ω     35.00 108.00   0.50    8.67    --  107.75-110.00-112.65  146
 37  ω     35.00 112.00   0.50    8.67    --  107.75-125.00-120.00  154
 38  ω    -27.00  30.00   0.50    2.17    --   47.70 -19.00 -90.00  114
 39  ω    -24.00  64.00   0.50    2.17    --   47.70 -61.00-130.00  176
 40  ω    -16.00  28.00   0.50    2.17    --  -47.70  19.00 -60.00   88
 41  ω    -43.00 -14.00   0.50    8.67    --  -86.25  45.00-150.00   58
 42  ω    -65.00 -13.00   0.50    8.67    --  -86.25  61.00-180.00  104
 43  ω    -64.00  25.00   0.50    2.17    --  -47.70  61.00   8.00  178
 44  ω    -16.00  28.00   0.50    2.17    --  -47.70  19.00 120.00   88
 45  ω    -43.00 -14.00   0.50    8.67    --  -86.25  45.00 120.00   58
 46  ω    -65.00 -13.00   0.50    8.67    --  -86.25  61.00   8.00  104
 47  ω   -119.00 -31.00   0.50    2.17    --  -47.70 -61.00-130.00  176
 48  ω   -119.00 -73.00   0.50    2.17    --  -47.70-125.00  60.00   92
 49  ω   -119.00 -73.00   0.50    2.17    --  -47.70-125.00 -30.00   92
 50  ω   -159.00 -70.00   0.50    8.67    --  -86.25 -61.00-130.00  178
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0445788000
_diffrn_orient_matrix_UB_12      -0.1009605000
_diffrn_orient_matrix_UB_13      0.0251053000
_diffrn_orient_matrix_UB_21      -0.1255904000
_diffrn_orient_matrix_UB_22      -0.0157506000
_diffrn_orient_matrix_UB_23      -0.0454203000
_diffrn_orient_matrix_UB_31      0.0757522000
_diffrn_orient_matrix_UB_32      -0.0622824000
_diffrn_orient_matrix_UB_33      -0.0500278000
_diffrn_oxdiff_digest_frames     
;
0177539f48f817f3222ac28f72244cd0d90694400a7
;
_diffrn_oxdiff_digest_hkl        
;
01ef5dd9a0189fbef3a7680fe68e746057f1bf
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18156
_reflns_number_total             22234
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.74a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.74a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.74a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.808
_refine_diff_density_min         -0.707
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     662
_refine_ls_number_reflns         22234
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0651
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1043P)²+6.2614P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1859
_refine_ls_wR_factor_ref         0.1957
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.4657(15)
 0.5343(15)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C11(H11), C12(H12), C21(H21), C22(H22), C24(H24), C25(H25),
 C34(H34), C35(H35), C37(H37), C38(H38), C47(H47), C48(H48), C50(H50), C51(H51)
3.b Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C13(H13A,H13B,H13C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C26(H26A,H26B,H26C), C31(H31A,H31B,H31C), C32(H32A,H32B,
 H32C), C39(H39A,H39B,H39C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C52(H52A,
 H52B,H52C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 -0.12387(11) 0.39546(8) 0.59426(5) 0.0291(2) Uani 1 1 d . . . . .
S2 S -0.03684(11) 0.24850(8) 0.67580(5) 0.0272(2) Uani 1 1 d . . . . .
S3 S -0.06938(12) 0.26353(9) 0.47586(5) 0.0316(2) Uani 1 1 d . . . . .
S4 S 0.02902(12) 0.09544(8) 0.56418(5) 0.0321(2) Uani 1 1 d . . . . .
S5 S -0.42390(10) 0.43124(8) 0.69033(5) 0.0282(2) Uani 1 1 d . . . . .
S6 S -0.38279(10) 0.62792(8) 0.64090(5) 0.0267(2) Uani 1 1 d . . . . .
S7 S -0.69908(11) 0.37790(9) 0.62469(6) 0.0349(3) Uani 1 1 d . . . . .
S8 S -0.64583(11) 0.58952(9) 0.56151(5) 0.0342(2) Uani 1 1 d . . . . .
O1 O -0.1357(4) 0.4165(3) 0.97816(15) 0.0436(9) Uani 1 1 d . . . . .
O2 O 0.2053(3) 0.8746(2) 0.69297(16) 0.0320(7) Uani 1 1 d . . . . .
C1 C -0.1324(4) 0.4400(3) 0.71975(19) 0.0243(8) Uani 1 1 d . . . . .
C2 C -0.1008(4) 0.3694(3) 0.67202(19) 0.0255(8) Uani 1 1 d . . . . .
C3 C -0.0686(4) 0.2806(3) 0.55796(19) 0.0274(8) Uani 1 1 d . . . . .
C4 C -0.0310(4) 0.2123(3) 0.59434(19) 0.0276(8) Uani 1 1 d . . . . .
C5 C 0.0941(8) 0.3228(8) 0.4663(3) 0.076(3) Uani 1 1 d . . . . .
H5A H 0.105944 0.322174 0.421673 0.114 Uiso 1 1 calc GR . . . .
H5B H 0.161325 0.283719 0.484281 0.114 Uiso 1 1 calc GR . . . .
H5C H 0.104005 0.394608 0.487782 0.114 Uiso 1 1 calc GR . . . .
C6 C 0.0103(5) 0.0185(4) 0.6262(2) 0.0368(10) Uani 1 1 d . . . . .
H6A H 0.026552 -0.053362 0.610978 0.055 Uiso 1 1 calc GR . . . .
H6B H -0.080261 0.019926 0.639884 0.055 Uiso 1 1 calc GR . . . .
H6C H 0.074403 0.046892 0.661460 0.055 Uiso 1 1 calc GR . . . .
C7 C -0.1262(4) 0.4344(3) 0.78693(19) 0.0256(8) Uani 1 1 d . . . . .
C8 C -0.0656(5) 0.3582(3) 0.8157(2) 0.0305(9) Uani 1 1 d . . . . .
H8 H -0.021439 0.307522 0.790868 0.037 Uiso 1 1 calc R . . . .
C9 C -0.0691(5) 0.3559(4) 0.8789(2) 0.0353(10) Uani 1 1 d . . . . .
H9 H -0.026139 0.304588 0.897109 0.042 Uiso 1 1 calc R . . . .
C10 C -0.1346(5) 0.4276(4) 0.9163(2) 0.0335(10) Uani 1 1 d . . . . .
C11 C -0.1922(5) 0.5053(4) 0.8899(2) 0.0316(9) Uani 1 1 d . . . . .
H11 H -0.234232 0.556510 0.915410 0.038 Uiso 1 1 calc R . . . .
C12 C -0.1881(4) 0.5079(3) 0.8265(2) 0.0291(8) Uani 1 1 d . . . . .
H12 H -0.228534 0.561242 0.809076 0.035 Uiso 1 1 calc R . . . .
C13 C -0.2073(7) 0.4876(5) 1.0163(2) 0.0457(12) Uani 1 1 d . . . . .
H13A H -0.298773 0.484714 0.997973 0.069 Uiso 1 1 calc GR . . . .
H13B H -0.163852 0.558144 1.018573 0.069 Uiso 1 1 calc GR . . . .
H13C H -0.208621 0.468741 1.058430 0.069 Uiso 1 1 calc GR . . . .
C14 C -0.1783(4) 0.5363(3) 0.69863(18) 0.0237(8) Uani 1 1 d . . . . .
C15 C -0.3085(4) 0.5343(3) 0.67930(18) 0.0253(8) Uani 1 1 d . . . . .
C16 C -0.5496(4) 0.4582(3) 0.6374(2) 0.0280(8) Uani 1 1 d . . . . .
C17 C -0.5294(4) 0.5472(3) 0.6128(2) 0.0277(8) Uani 1 1 d . . . . .
C18 C -0.6421(6) 0.2496(4) 0.6212(3) 0.0439(12) Uani 1 1 d . . . . .
H18A H -0.580451 0.239080 0.588139 0.066 Uiso 1 1 calc GR . . . .
H18B H -0.718604 0.197014 0.612193 0.066 Uiso 1 1 calc GR . . . .
H18C H -0.596542 0.243305 0.661521 0.066 Uiso 1 1 calc GR . . . .
C19 C -0.5411(6) 0.6542(4) 0.5111(2) 0.0387(11) Uani 1 1 d . . . . .
H19A H -0.595069 0.666544 0.474335 0.058 Uiso 1 1 calc GR . . . .
H19B H -0.471136 0.610278 0.497725 0.058 Uiso 1 1 calc GR . . . .
H19C H -0.500482 0.720648 0.534039 0.058 Uiso 1 1 calc GR . . . .
C20 C -0.0764(4) 0.6239(3) 0.69825(18) 0.0243(8) Uani 1 1 d . . . . .
C21 C -0.1073(4) 0.7270(3) 0.70992(19) 0.0266(8) Uani 1 1 d . . . . .
H21 H -0.195308 0.741076 0.718967 0.032 Uiso 1 1 calc R . . . .
C22 C -0.0108(4) 0.8091(3) 0.7084(2) 0.0276(8) Uani 1 1 d . . . . .
H22 H -0.032957 0.878657 0.716856 0.033 Uiso 1 1 calc R . . . .
C23 C 0.1173(4) 0.7896(3) 0.69473(19) 0.0273(8) Uani 1 1 d . . . . .
C24 C 0.1514(4) 0.6877(3) 0.6844(2) 0.0276(8) Uani 1 1 d . . . . .
H24 H 0.239663 0.674025 0.675642 0.033 Uiso 1 1 calc R . . . .
C25 C 0.0553(4) 0.6065(3) 0.68705(19) 0.0268(8) Uani 1 1 d . . . . .
H25 H 0.079404 0.537299 0.681102 0.032 Uiso 1 1 calc R . . . .
C26 C 0.3320(5) 0.8571(4) 0.6698(2) 0.0337(9) Uani 1 1 d . . . . .
H26A H 0.383831 0.923884 0.669526 0.051 Uiso 1 1 calc GR . . . .
H26B H 0.319371 0.818987 0.627081 0.051 Uiso 1 1 calc GR . . . .
H26C H 0.379700 0.816238 0.696745 0.051 Uiso 1 1 calc GR . . . .
S9 S 0.62480(11) 1.12686(8) 0.89705(5) 0.0282(2) Uani 1 1 d . . . . .
S10 S 0.57950(10) 1.24588(8) 0.79463(5) 0.0267(2) Uani 1 1 d . . . . .
S11 S 0.50685(15) 1.27738(10) 0.99188(6) 0.0418(3) Uani 1 1 d . . . . .
S12 S 0.45430(12) 1.41442(8) 0.87374(6) 0.0352(3) Uani 1 1 d . . . . .
S13 S 0.92593(10) 1.05360(8) 0.81824(5) 0.0268(2) Uani 1 1 d . . . . .
S14 S 0.87263(10) 0.87515(8) 0.88535(5) 0.0279(2) Uani 1 1 d . . . . .
S15 S 1.20377(11) 1.10755(9) 0.87776(5) 0.0309(2) Uani 1 1 d . . . . .
S16 S 1.14218(11) 0.91546(9) 0.95958(5) 0.0324(2) Uani 1 1 d . . . . .
O3 O 0.6634(4) 0.9541(3) 0.51431(14) 0.0330(7) Uani 1 1 d . . . . .
O4 O 0.2767(3) 0.6324(2) 0.83205(16) 0.0320(7) Uani 1 1 d . . . . .
C27 C 0.6449(4) 1.0391(3) 0.77740(19) 0.0235(8) Uani 1 1 d . . . . .
C28 C 0.6184(4) 1.1255(3) 0.81508(19) 0.0243(8) Uani 1 1 d . . . . .
C29 C 0.5440(5) 1.2404(3) 0.9147(2) 0.0304(9) Uani 1 1 d . . . . .
C30 C 0.5227(5) 1.2950(3) 0.8675(2) 0.0302(9) Uani 1 1 d . . . . .
C31 C 0.4677(5) 1.1539(4) 1.0174(2) 0.0377(10) Uani 1 1 d . . . . .
H31A H 0.400118 1.111981 0.987767 0.057 Uiso 1 1 calc GR . . . .
H31B H 0.433441 1.164941 1.058976 0.057 Uiso 1 1 calc GR . . . .
H31C H 0.548219 1.117424 1.019230 0.057 Uiso 1 1 calc GR . . . .
C32 C 0.3031(5) 1.3803(4) 0.8227(3) 0.0428(12) Uani 1 1 d . . . . .
H32A H 0.324387 1.342566 0.782660 0.064 Uiso 1 1 calc GR . . . .
H32B H 0.263280 1.443771 0.815613 0.064 Uiso 1 1 calc GR . . . .
H32C H 0.239942 1.336317 0.842464 0.064 Uiso 1 1 calc GR . . . .
C33 C 0.6501(4) 1.0241(3) 0.7091(2) 0.0257(8) Uani 1 1 d . . . . .
C34 C 0.6483(4) 1.1043(3) 0.6719(2) 0.0273(8) Uani 1 1 d . . . . .
H34 H 0.643630 1.173652 0.691487 0.033 Uiso 1 1 calc R . . . .
C35 C 0.6533(4) 1.0837(3) 0.6068(2) 0.0287(8) Uani 1 1 d . . . . .
H35 H 0.651699 1.139019 0.582809 0.034 Uiso 1 1 calc R . . . .
C36 C 0.6606(4) 0.9834(3) 0.5773(2) 0.0280(8) Uani 1 1 d . . . . .
C37 C 0.6645(5) 0.9030(3) 0.6132(2) 0.0297(9) Uani 1 1 d . . . . .
H37 H 0.670407 0.833964 0.593352 0.036 Uiso 1 1 calc R . . . .
C38 C 0.6598(4) 0.9231(3) 0.6773(2) 0.0264(8) Uani 1 1 d . . . . .
H38 H 0.663162 0.867227 0.700838 0.032 Uiso 1 1 calc R . . . .
C39 C 0.6772(5) 1.0346(4) 0.4766(2) 0.0316(9) Uani 1 1 d . . . . .
H39A H 0.676906 1.003873 0.432578 0.047 Uiso 1 1 calc GR . . . .
H39B H 0.761250 1.077668 0.489330 0.047 Uiso 1 1 calc GR . . . .
H39C H 0.602874 1.077706 0.482087 0.047 Uiso 1 1 calc GR . . . .
C40 C 0.6798(4) 0.9507(3) 0.81102(18) 0.0237(8) Uani 1 1 d . . . . .
C41 C 0.8077(4) 0.9559(3) 0.83470(19) 0.0255(8) Uani 1 1 d . . . . .
C42 C 1.0550(4) 1.0251(3) 0.8692(2) 0.0281(8) Uani 1 1 d . . . . .
C43 C 1.0299(4) 0.9467(3) 0.9019(2) 0.0278(8) Uani 1 1 d . . . . .
C44 C 1.2371(5) 1.1032(4) 0.7956(2) 0.0336(9) Uani 1 1 d . . . . .
H44A H 1.221592 1.031407 0.774281 0.050 Uiso 1 1 calc GR . . . .
H44B H 1.329864 1.129543 0.792558 0.050 Uiso 1 1 calc GR . . . .
H44C H 1.177833 1.146475 0.775843 0.050 Uiso 1 1 calc GR . . . .
C45 C 1.0423(5) 0.8217(4) 0.9955(2) 0.0390(11) Uani 1 1 d . . . . .
H45A H 1.014739 0.760110 0.964514 0.058 Uiso 1 1 calc GR . . . .
H45B H 0.963367 0.852653 1.010912 0.058 Uiso 1 1 calc GR . . . .
H45C H 1.094879 0.801745 1.030545 0.058 Uiso 1 1 calc GR . . . .
C46 C 0.5750(4) 0.8679(3) 0.81786(18) 0.0246(8) Uani 1 1 d . . . . .
C47 C 0.6011(4) 0.7635(3) 0.8155(2) 0.0272(8) Uani 1 1 d . . . . .
H47 H 0.689154 0.745062 0.810689 0.033 Uiso 1 1 calc R . . . .
C48 C 0.4990(5) 0.6867(3) 0.8202(2) 0.0303(9) Uani 1 1 d . . . . .
H48 H 0.517340 0.616203 0.817643 0.036 Uiso 1 1 calc R . . . .
C49 C 0.3705(4) 0.7134(3) 0.8285(2) 0.0278(8) Uani 1 1 d . . . . .
C50 C 0.3422(4) 0.8158(3) 0.83038(19) 0.0267(8) Uani 1 1 d . . . . .
H50 H 0.254139 0.833924 0.835562 0.032 Uiso 1 1 calc R . . . .
C51 C 0.4443(4) 0.8915(3) 0.82463(19) 0.0267(8) Uani 1 1 d . . . . .
H51 H 0.424368 0.961378 0.825333 0.032 Uiso 1 1 calc R . . . .
C52 C 0.1467(5) 0.6578(4) 0.8472(2) 0.0334(9) Uani 1 1 d . . . . .
H52A H 0.111074 0.698612 0.816633 0.050 Uiso 1 1 calc GR . . . .
H52B H 0.151817 0.698564 0.889161 0.050 Uiso 1 1 calc GR . . . .
H52C H 0.088094 0.593808 0.846331 0.050 Uiso 1 1 calc GR . . . .


_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 C2 1.772(4) . ?
S1 C3 1.744(4) . ?
S2 C2 1.769(4) . ?
S2 C4 1.765(4) . ?
S3 C3 1.759(4) . ?
S3 C5 1.800(7) . ?
S4 C4 1.746(4) . ?
S4 C6 1.800(5) . ?
S5 C15 1.757(4) . ?
S5 C16 1.755(4) . ?
S6 C15 1.770(4) . ?
S6 C17 1.767(4) . ?
S7 C16 1.748(4) . ?
S7 C18 1.813(5) . ?
S8 C17 1.750(4) . ?
S8 C19 1.809(5) . ?
O1 C10 1.368(5) . ?
O1 C13 1.426(7) . ?
O2 C23 1.369(5) . ?
O2 C26 1.428(6) . ?
C1 C2 1.355(6) . ?
C1 C7 1.465(6) . ?
C1 C14 1.500(5) . ?
C3 C4 1.337(6) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.413(6) . ?
C7 C12 1.407(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.375(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.387(7) . ?
C10 C11 1.389(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.381(6) . ?
C12 H12 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.355(6) . ?
C14 C20 1.474(6) . ?
C16 C17 1.352(6) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.400(6) . ?
C20 C25 1.400(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.393(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.383(6) . ?
C23 C24 1.395(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.385(6) . ?
C25 H25 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
S9 C28 1.770(4) . ?
S9 C29 1.760(5) . ?
S10 C28 1.765(4) . ?
S10 C30 1.763(5) . ?
S11 C29 1.744(5) . ?
S11 C31 1.800(5) . ?
S12 C30 1.751(5) . ?
S12 C32 1.817(6) . ?
S13 C41 1.762(4) . ?
S13 C42 1.759(4) . ?
S14 C41 1.766(4) . ?
S14 C43 1.765(5) . ?
S15 C42 1.758(4) . ?
S15 C44 1.824(5) . ?
S16 C43 1.754(4) . ?
S16 C45 1.811(5) . ?
O3 C36 1.366(5) . ?
O3 C39 1.425(5) . ?
O4 C49 1.374(5) . ?
O4 C52 1.429(6) . ?
C27 C28 1.351(6) . ?
C27 C33 1.469(6) . ?
C27 C40 1.508(5) . ?
C29 C30 1.347(6) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.410(6) . ?
C33 C38 1.413(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.402(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.383(6) . ?
C36 C37 1.396(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.379(6) . ?
C38 H38 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.356(6) . ?
C40 C46 1.477(6) . ?
C42 C43 1.343(6) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.406(6) . ?
C46 C51 1.395(6) . ?
C47 H47 0.9500 . ?
C47 C48 1.395(6) . ?
C48 H48 0.9500 . ?
C48 C49 1.390(7) . ?
C49 C50 1.388(6) . ?
C50 H50 0.9500 . ?
C50 C51 1.391(6) . ?
C51 H51 0.9500 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?

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
C3 S1 C2 96.5(2) . . ?
C4 S2 C2 96.3(2) . . ?
C3 S3 C5 100.5(2) . . ?
C4 S4 C6 103.2(2) . . ?
C16 S5 C15 96.1(2) . . ?
C17 S6 C15 95.5(2) . . ?
C16 S7 C18 102.2(2) . . ?
C17 S8 C19 102.5(2) . . ?
C10 O1 C13 116.3(4) . . ?
C23 O2 C26 117.7(4) . . ?
C2 C1 C7 129.0(4) . . ?
C2 C1 C14 113.2(4) . . ?
C7 C1 C14 117.8(4) . . ?
S2 C2 S1 112.5(2) . . ?
C1 C2 S1 119.1(3) . . ?
C1 C2 S2 128.4(3) . . ?
S1 C3 S3 116.8(2) . . ?
C4 C3 S1 117.8(3) . . ?
C4 C3 S3 125.4(3) . . ?
S4 C4 S2 120.7(3) . . ?
C3 C4 S2 116.8(3) . . ?
C3 C4 S4 122.4(3) . . ?
S3 C5 H5A 109.5 . . ?
S3 C5 H5B 109.5 . . ?
S3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
S4 C6 H6A 109.5 . . ?
S4 C6 H6B 109.5 . . ?
S4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 C1 125.0(4) . . ?
C12 C7 C1 118.6(4) . . ?
C12 C7 C8 116.4(4) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.3(4) . . ?
C9 C8 H8 119.4 . . ?
C8 C9 H9 119.5 . . ?
C8 C9 C10 120.9(4) . . ?
C10 C9 H9 119.5 . . ?
O1 C10 C9 116.2(4) . . ?
O1 C10 C11 124.4(4) . . ?
C9 C10 C11 119.3(4) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 C10 119.7(4) . . ?
C12 C11 H11 120.1 . . ?
C7 C12 H12 118.9 . . ?
C11 C12 C7 122.3(4) . . ?
C11 C12 H12 118.9 . . ?
O1 C13 H13A 109.5 . . ?
O1 C13 H13B 109.5 . . ?
O1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C1 117.6(4) . . ?
C15 C14 C20 125.4(4) . . ?
C20 C14 C1 117.0(4) . . ?
S5 C15 S6 112.4(2) . . ?
C14 C15 S5 121.0(3) . . ?
C14 C15 S6 126.6(3) . . ?
S7 C16 S5 119.6(2) . . ?
C17 C16 S5 116.9(3) . . ?
C17 C16 S7 123.1(3) . . ?
S8 C17 S6 119.9(3) . . ?
C16 C17 S6 116.3(3) . . ?
C16 C17 S8 123.5(3) . . ?
S7 C18 H18A 109.5 . . ?
S7 C18 H18B 109.5 . . ?
S7 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
S8 C19 H19A 109.5 . . ?
S8 C19 H19B 109.5 . . ?
S8 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C14 121.3(4) . . ?
C25 C20 C14 120.9(4) . . ?
C25 C20 C21 117.8(4) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 C20 120.9(4) . . ?
C22 C21 H21 119.6 . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.1(4) . . ?
C23 C22 H22 119.9 . . ?
O2 C23 C22 116.4(4) . . ?
O2 C23 C24 123.5(4) . . ?
C22 C23 C24 120.1(4) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 C23 119.4(4) . . ?
C25 C24 H24 120.3 . . ?
C20 C25 H25 119.2 . . ?
C24 C25 C20 121.7(4) . . ?
C24 C25 H25 119.2 . . ?
O2 C26 H26A 109.5 . . ?
O2 C26 H26B 109.5 . . ?
O2 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C29 S9 C28 96.4(2) . . ?
C30 S10 C28 96.3(2) . . ?
C29 S11 C31 102.1(2) . . ?
C30 S12 C32 101.2(2) . . ?
C42 S13 C41 95.8(2) . . ?
C43 S14 C41 96.2(2) . . ?
C42 S15 C44 99.4(2) . . ?
C43 S16 C45 102.7(2) . . ?
C36 O3 C39 117.2(3) . . ?
C49 O4 C52 117.2(4) . . ?
C28 C27 C33 127.7(4) . . ?
C28 C27 C40 114.8(4) . . ?
C33 C27 C40 117.4(4) . . ?
S10 C28 S9 111.6(2) . . ?
C27 C28 S9 119.5(3) . . ?
C27 C28 S10 128.8(3) . . ?
S11 C29 S9 118.2(3) . . ?
C30 C29 S9 116.5(4) . . ?
C30 C29 S11 125.2(4) . . ?
S12 C30 S10 117.6(3) . . ?
C29 C30 S10 116.6(4) . . ?
C29 C30 S12 125.6(4) . . ?
S11 C31 H31A 109.5 . . ?
S11 C31 H31B 109.5 . . ?
S11 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
S12 C32 H32A 109.5 . . ?
S12 C32 H32B 109.5 . . ?
S12 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C27 124.8(4) . . ?
C34 C33 C38 116.5(4) . . ?
C38 C33 C27 118.7(4) . . ?
C33 C34 H34 119.3 . . ?
C35 C34 C33 121.4(4) . . ?
C35 C34 H34 119.3 . . ?
C34 C35 H35 119.8 . . ?
C36 C35 C34 120.3(4) . . ?
C36 C35 H35 119.8 . . ?
O3 C36 C35 125.4(4) . . ?
O3 C36 C37 115.3(4) . . ?
C35 C36 C37 119.3(4) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 C36 120.4(4) . . ?
C38 C37 H37 119.8 . . ?
C33 C38 H38 119.0 . . ?
C37 C38 C33 122.0(4) . . ?
C37 C38 H38 119.0 . . ?
O3 C39 H39A 109.5 . . ?
O3 C39 H39B 109.5 . . ?
O3 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 C27 115.8(4) . . ?
C41 C40 C46 124.8(4) . . ?
C46 C40 C27 119.4(4) . . ?
S13 C41 S14 113.4(2) . . ?
C40 C41 S13 120.2(3) . . ?
C40 C41 S14 126.3(3) . . ?
S15 C42 S13 117.4(2) . . ?
C43 C42 S13 117.9(3) . . ?
C43 C42 S15 124.6(3) . . ?
S16 C43 S14 120.0(2) . . ?
C42 C43 S14 116.3(3) . . ?
C42 C43 S16 123.7(4) . . ?
S15 C44 H44A 109.5 . . ?
S15 C44 H44B 109.5 . . ?
S15 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
S16 C45 H45A 109.5 . . ?
S16 C45 H45B 109.5 . . ?
S16 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 C40 122.1(4) . . ?
C51 C46 C40 120.0(4) . . ?
C51 C46 C47 117.8(4) . . ?
C46 C47 H47 119.7 . . ?
C48 C47 C46 120.7(4) . . ?
C48 C47 H47 119.7 . . ?
C47 C48 H48 120.0 . . ?
C49 C48 C47 120.0(4) . . ?
C49 C48 H48 120.0 . . ?
O4 C49 C48 115.7(4) . . ?
O4 C49 C50 123.9(4) . . ?
C50 C49 C48 120.4(4) . . ?
C49 C50 H50 120.4 . . ?
C49 C50 C51 119.2(4) . . ?
C51 C50 H50 120.4 . . ?
C46 C51 H51 119.0 . . ?
C50 C51 C46 121.9(4) . . ?
C50 C51 H51 119.0 . . ?
O4 C52 H52A 109.5 . . ?
O4 C52 H52B 109.5 . . ?
O4 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 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 C3 C4 S2 -2.0(5) . . . . ?
S1 C3 C4 S4 -178.9(2) . . . . ?
S3 C3 C4 S2 179.1(3) . . . . ?
S3 C3 C4 S4 2.2(6) . . . . ?
S5 C16 C17 S6 -3.5(5) . . . . ?
S5 C16 C17 S8 -177.6(2) . . . . ?
S7 C16 C17 S6 170.1(2) . . . . ?
S7 C16 C17 S8 -4.0(6) . . . . ?
O1 C10 C11 C12 -178.5(5) . . . . ?
O2 C23 C24 C25 -179.9(4) . . . . ?
C1 C7 C8 C9 -177.2(4) . . . . ?
C1 C7 C12 C11 177.0(4) . . . . ?
C1 C14 C15 S5 10.0(5) . . . . ?
C1 C14 C15 S6 -169.3(3) . . . . ?
C1 C14 C20 C21 -148.2(4) . . . . ?
C1 C14 C20 C25 30.9(5) . . . . ?
C2 S1 C3 S3 -179.9(3) . . . . ?
C2 S1 C3 C4 1.1(4) . . . . ?
C2 S2 C4 S4 178.7(3) . . . . ?
C2 S2 C4 C3 1.8(4) . . . . ?
C2 C1 C7 C8 10.2(7) . . . . ?
C2 C1 C7 C12 -167.8(4) . . . . ?
C2 C1 C14 C15 84.8(5) . . . . ?
C2 C1 C14 C20 -92.8(4) . . . . ?
C3 S1 C2 S2 0.2(3) . . . . ?
C3 S1 C2 C1 -179.7(4) . . . . ?
C4 S2 C2 S1 -1.0(3) . . . . ?
C4 S2 C2 C1 178.9(4) . . . . ?
C5 S3 C3 S1 89.4(4) . . . . ?
C5 S3 C3 C4 -91.7(5) . . . . ?
C6 S4 C4 S2 21.9(3) . . . . ?
C6 S4 C4 C3 -161.4(4) . . . . ?
C7 C1 C2 S1 177.8(3) . . . . ?
C7 C1 C2 S2 -2.1(7) . . . . ?
C7 C1 C14 C15 -95.7(5) . . . . ?
C7 C1 C14 C20 86.7(5) . . . . ?
C7 C8 C9 C10 1.1(8) . . . . ?
C8 C7 C12 C11 -1.2(6) . . . . ?
C8 C9 C10 O1 178.0(5) . . . . ?
C8 C9 C10 C11 -2.8(8) . . . . ?
C9 C10 C11 C12 2.5(7) . . . . ?
C10 C11 C12 C7 -0.5(7) . . . . ?
C12 C7 C8 C9 0.9(7) . . . . ?
C13 O1 C10 C9 -177.6(5) . . . . ?
C13 O1 C10 C11 3.3(8) . . . . ?
C14 C1 C2 S1 -2.8(5) . . . . ?
C14 C1 C2 S2 177.4(3) . . . . ?
C14 C1 C7 C8 -169.2(4) . . . . ?
C14 C1 C7 C12 12.8(6) . . . . ?
C14 C20 C21 C22 -178.9(4) . . . . ?
C14 C20 C25 C24 177.8(4) . . . . ?
C15 S5 C16 S7 178.8(3) . . . . ?
C15 S5 C16 C17 -7.4(4) . . . . ?
C15 S6 C17 S8 -173.4(3) . . . . ?
C15 S6 C17 C16 12.3(4) . . . . ?
C15 C14 C20 C21 34.4(6) . . . . ?
C15 C14 C20 C25 -146.5(4) . . . . ?
C16 S5 C15 S6 15.2(3) . . . . ?
C16 S5 C15 C14 -164.1(4) . . . . ?
C17 S6 C15 S5 -16.6(3) . . . . ?
C17 S6 C15 C14 162.7(4) . . . . ?
C18 S7 C16 S5 -41.9(4) . . . . ?
C18 S7 C16 C17 144.6(4) . . . . ?
C19 S8 C17 S6 39.5(3) . . . . ?
C19 S8 C17 C16 -146.6(4) . . . . ?
C20 C14 C15 S5 -172.7(3) . . . . ?
C20 C14 C15 S6 8.1(6) . . . . ?
C20 C21 C22 C23 0.6(6) . . . . ?
C21 C20 C25 C24 -3.1(6) . . . . ?
C21 C22 C23 O2 178.7(4) . . . . ?
C21 C22 C23 C24 -2.2(6) . . . . ?
C22 C23 C24 C25 1.0(6) . . . . ?
C23 C24 C25 C20 1.7(6) . . . . ?
C25 C20 C21 C22 2.0(6) . . . . ?
C26 O2 C23 C22 -170.7(4) . . . . ?
C26 O2 C23 C24 10.2(6) . . . . ?
S9 C29 C30 S10 -0.4(5) . . . . ?
S9 C29 C30 S12 -175.7(3) . . . . ?
S11 C29 C30 S10 175.7(3) . . . . ?
S11 C29 C30 S12 0.4(7) . . . . ?
S13 C42 C43 S14 4.4(5) . . . . ?
S13 C42 C43 S16 -174.2(2) . . . . ?
S15 C42 C43 S14 179.6(3) . . . . ?
S15 C42 C43 S16 1.0(6) . . . . ?
O3 C36 C37 C38 -178.8(4) . . . . ?
O4 C49 C50 C51 -178.2(4) . . . . ?
C27 C33 C34 C35 -179.9(4) . . . . ?
C27 C33 C38 C37 179.7(4) . . . . ?
C27 C40 C41 S13 -6.8(5) . . . . ?
C27 C40 C41 S14 170.5(3) . . . . ?
C27 C40 C46 C47 144.4(4) . . . . ?
C27 C40 C46 C51 -33.2(6) . . . . ?
C28 S9 C29 S11 174.5(3) . . . . ?
C28 S9 C29 C30 -9.1(4) . . . . ?
C28 S10 C30 S12 -174.6(3) . . . . ?
C28 S10 C30 C29 9.7(4) . . . . ?
C28 C27 C33 C34 10.5(7) . . . . ?
C28 C27 C33 C38 -170.5(4) . . . . ?
C28 C27 C40 C41 -81.8(5) . . . . ?
C28 C27 C40 C46 96.2(4) . . . . ?
C29 S9 C28 S10 15.0(3) . . . . ?
C29 S9 C28 C27 -166.4(4) . . . . ?
C30 S10 C28 S9 -15.1(3) . . . . ?
C30 S10 C28 C27 166.4(4) . . . . ?
C31 S11 C29 S9 -35.2(3) . . . . ?
C31 S11 C29 C30 148.8(4) . . . . ?
C32 S12 C30 S10 67.5(3) . . . . ?
C32 S12 C30 C29 -117.3(5) . . . . ?
C33 C27 C28 S9 -177.3(3) . . . . ?
C33 C27 C28 S10 1.1(7) . . . . ?
C33 C27 C40 C41 95.2(5) . . . . ?
C33 C27 C40 C46 -86.8(5) . . . . ?
C33 C34 C35 C36 -0.2(7) . . . . ?
C34 C33 C38 C37 -1.3(6) . . . . ?
C34 C35 C36 O3 178.7(4) . . . . ?
C34 C35 C36 C37 -0.7(7) . . . . ?
C35 C36 C37 C38 0.6(7) . . . . ?
C36 C37 C38 C33 0.4(7) . . . . ?
C38 C33 C34 C35 1.2(6) . . . . ?
C39 O3 C36 C35 8.6(6) . . . . ?
C39 O3 C36 C37 -172.0(4) . . . . ?
C40 C27 C28 S9 -0.7(5) . . . . ?
C40 C27 C28 S10 177.7(3) . . . . ?
C40 C27 C33 C34 -166.0(4) . . . . ?
C40 C27 C33 C38 12.9(6) . . . . ?
C40 C46 C47 C48 -178.0(4) . . . . ?
C40 C46 C51 C50 179.1(4) . . . . ?
C41 S13 C42 S15 -175.4(3) . . . . ?
C41 S13 C42 C43 0.2(4) . . . . ?
C41 S14 C43 S16 172.1(3) . . . . ?
C41 S14 C43 C42 -6.5(4) . . . . ?
C41 C40 C46 C47 -37.7(6) . . . . ?
C41 C40 C46 C51 144.7(4) . . . . ?
C42 S13 C41 S14 -4.6(3) . . . . ?
C42 S13 C41 C40 173.0(4) . . . . ?
C43 S14 C41 S13 6.4(3) . . . . ?
C43 S14 C41 C40 -171.0(4) . . . . ?
C44 S15 C42 S13 -52.8(3) . . . . ?
C44 S15 C42 C43 131.9(4) . . . . ?
C45 S16 C43 S14 -8.6(3) . . . . ?
C45 S16 C43 C42 169.9(4) . . . . ?
C46 C40 C41 S13 175.3(3) . . . . ?
C46 C40 C41 S14 -7.4(6) . . . . ?
C46 C47 C48 C49 -1.3(7) . . . . ?
C47 C46 C51 C50 1.5(6) . . . . ?
C47 C48 C49 O4 179.5(4) . . . . ?
C47 C48 C49 C50 1.9(7) . . . . ?
C48 C49 C50 C51 -0.8(6) . . . . ?
C49 C50 C51 C46 -0.9(6) . . . . ?
C51 C46 C47 C48 -0.3(6) . . . . ?
C52 O4 C49 C48 173.5(4) . . . . ?
C52 O4 C49 C50 -8.9(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.582
_oxdiff_exptl_absorpt_empirical_full_min 0.657
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.4657(15) 11623 56699 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.5343(15) 10893 56699 nmt 1.0012 0.0079 0.0005 -0.0179 0.9944 -0.0135 0.0169
0.0381 1.0033

_twin_special_details            
;
Component 2 rotated by 1.5233° 
 around [0.64 -0.21 -0.74] (reciprocal) or [0.95 -0.20 -0.24] (direct)
;
####################################################################### 
# 
# 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_a7-dimerno2_red
_database_code_depnum_ccdc_archive 'CCDC 2077631'
loop_
_audit_author_name
_audit_author_address
'Jian-Bin Lin'
;The Memorial University of Newfoundland
Canada
;
_audit_update_record             
;
2021-04-14 deposited with the CCDC.	2021-06-11 downloaded from the CCDC.
;
_audit_creation_date             2020-10-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H20 N2 O4 S8'
_chemical_formula_sum            'C24 H20 N2 O4 S8'
_chemical_formula_weight         656.90
_chemical_melting_point          ?
_chemical_oxdiff_formula         C24H20N2O4S8
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                   10.0328(4)
_cell_length_b                   11.4799(6)
_cell_length_c                   12.7909(4)
_cell_angle_alpha                81.281(3)
_cell_angle_beta                 88.789(3)
_cell_angle_gamma                72.880(4)
_cell_volume                     1391.22(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7750
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.9090
_cell_measurement_theta_min      3.4530
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.252
_exptl_absorpt_correction_T_max  0.37585
_exptl_absorpt_correction_T_min  0.30067
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             676
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 1 2 0.0760
-2 -1 0 0.0772
-1 -1 -8 0.1008
6 3 -3 0.1508
5 0 5 0.0671
-6 0 0 0.0840
5 0 -4 0.1596
0 -7 0 0.0190
0 7 0 0.0208
0 -7 -1 0.0130

_exptl_crystal_size_max          0.392
_exptl_crystal_size_mid          0.193
_exptl_crystal_size_min          0.04
_exptl_crystal_size_rad          0.067
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.9998 0.9981 1.9993 -0.3137 0.0992 -0.2027
-2.0008 -0.9999 0.0003 0.2928 -0.0966 -0.0402
-1.1726 -0.7320 -8.1522 0.2535 -0.0887 0.9633
5.8983 3.0504 -2.9073 -0.8300 0.2946 0.4735
4.7160 -0.4372 4.9221 -0.8131 -0.1512 -0.5622
-6.1114 0.3955 0.0651 0.9817 0.1818 -0.0575
5.3888 -0.2396 -4.1714 -0.8196 -0.1512 0.5526
0.3177 -6.8693 0.3706 -0.2296 -0.9551 -0.1873
-0.3287 6.8882 -0.2261 0.2303 0.9581 0.1700
-0.2542 -7.2015 -1.2005 -0.1306 -0.9914 -0.0090

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            32133
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.303
_diffrn_reflns_theta_min         3.497
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -10.00  28.00   0.50    0.69    --  -46.95   7.00-100.00   76
  2  ω    -16.00  29.00   0.50    0.69    --  -46.95  19.00  30.00   90
  3  ω    -34.00  26.00   0.50    0.69    --  -46.95  37.00 -30.00  120
  4  ω    -34.00  26.00   0.50    0.69    --  -46.95  37.00  90.00  120
  5  ω      4.00 120.00   0.50    0.69    --   46.95   7.00-100.00  232
  6  ω     64.00 178.00   0.50    4.00    --  107.75   7.00-100.00  228
  7  ω     95.00 178.00   0.50    4.00    --  107.75  30.00-180.00  166
  8  ω     95.00 178.00   0.50    4.00    --  107.75  45.00-120.00  166
  9  ω     95.00 178.00   0.50    4.00    --  107.75  30.00 -60.00  166
 10  ω     94.00 178.00   0.50    4.00    --  107.75  15.00  90.00  168
 11  ω     95.00 178.00   0.50    4.00    --  107.75  30.00 150.00  166
 12  ω     95.00 178.00   0.50    4.00    --  107.75  45.00 120.00  166
 13  ω     92.00 178.00   0.50    4.00    --  107.75  60.00  99.77  172
 14  ω     34.00  95.00   0.50    0.69    --   46.95-125.00  30.00  122
 15  ω     35.00 106.00   0.50    4.00    --  107.75 -94.00  60.00  142
 16  ω     35.00  79.00   0.50    4.00    --  107.75 -61.00  30.00   88
 17  ω     35.00 107.00   0.50    4.00    --  107.75-105.00  17.89  144
 18  ω     35.00  79.00   0.50    4.00    --  107.75 -61.00-120.00   88
 19  ω     35.00  79.00   0.50    4.00    --  107.75 -61.00-180.00   88
 20  ω     35.00  79.00   0.50    4.00    --  107.75 -61.00-150.00   88
 21  ω     35.00 106.00   0.50    4.00    --  107.75 -94.00-180.00  142
 22  ω     34.00  95.00   0.50    0.69    --   46.95-125.00-150.00  122
 23  ω     35.00 112.00   0.50    4.00    --  107.75-125.00 -30.00  154
 24  ω     35.00 112.00   0.50    4.00    --  107.75-125.00   0.00  154
 25  ω     35.00 106.00   0.50    4.00    --  107.75 -94.00 120.00  142
 26  ω     35.00 106.00   0.50    4.00    --  107.75 -94.00 150.00  142
 27  ω     35.00 106.00   0.50    4.00    --  107.75 -94.00  90.00  142
 28  ω     35.00  79.00   0.50    4.00    --  107.75 -61.00  90.00   88
 29  ω     35.00 106.00   0.50    4.00    --  107.75 -94.00  30.00  142
 30  ω     35.00  79.00   0.50    4.00    --  107.75 -61.00 -90.00   88
 31  ω     35.00 106.00   0.50    4.00    --  107.75 -94.00-150.00  142
 32  ω     35.00 131.00   0.50    4.00    --  107.75 -77.00-180.00  192
 33  ω     35.00  79.00   0.50    4.00    --  107.75 -61.00   0.00   88
 34  ω     35.00 106.00   0.50    4.00    --  107.75 -94.00 -30.00  142
 35  ω     35.00 106.00   0.50    4.00    --  107.75 -94.00-120.00  142
 36  ω     35.00 107.00   0.50    4.00    --  107.75-102.00  25.84  144
 37  ω     35.00 112.00   0.50    4.00    --  107.75-125.00  90.00  154
 38  ω    -26.00  24.00   0.50    0.69    --   46.95  -7.00  84.00  100
 39  ω     24.00 119.00   0.50    0.69    --   46.95  77.00  30.00  190
 40  ω     24.00 119.00   0.50    0.69    --   46.95  77.00  90.00  190
 41  ω     24.00 119.00   0.50    0.69    --   46.95  77.00 -90.00  190
 42  ω     24.00 119.00   0.50    0.69    --   46.95  77.00-180.00  190
 43  ω     24.00 119.00   0.50    0.69    --   46.95  77.00-120.00  190
 44  ω     24.00 119.00   0.50    0.69    --   46.95  77.00 -30.00  190
 45  ω     24.00 119.00   0.50    0.69    --   46.95  77.00 150.00  190
 46  ω    -43.00 -14.00   0.50    4.00    --  -86.25  45.00-120.00   58
 47  ω    -43.00 -14.00   0.50    4.00    --  -86.25  45.00-180.00   58
 48  ω    -86.00 -13.00   0.50    0.69    --  -46.95 125.00 -30.00  146
 49  ω   -120.00 -25.00   0.50    0.69    --  -46.95  -7.00  84.00  190
 50  ω   -119.00 -73.00   0.50    0.69    --  -46.95-125.00  60.00   92
 51  ω   -120.00 -34.00   0.50    0.69    --  -46.95 -37.00 -30.00  172
 52  ω   -161.00 -65.00   0.50    4.00    --  -86.25  -7.00  84.00  192
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1590894000
_diffrn_orient_matrix_UB_12      0.0255021000
_diffrn_orient_matrix_UB_13      -0.0104967000
_diffrn_orient_matrix_UB_21      -0.0207853000
_diffrn_orient_matrix_UB_22      0.1381544000
_diffrn_orient_matrix_UB_23      0.0014605000
_diffrn_orient_matrix_UB_31      0.0094921000
_diffrn_orient_matrix_UB_32      0.0211540000
_diffrn_orient_matrix_UB_33      -0.1214263000
_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              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4978
_reflns_number_total             5776
_reflns_odcompleteness_completeness 99.63
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_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    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.493
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         5776
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0462
_refine_ls_restrained_S_all      1.083
_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)+(0.0643P)²+1.0722P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1212
_refine_ls_wR_factor_ref         0.1255
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C10(H10), C11(H11), C13(H13), C14(H14)
2.b Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.51929(7) 0.32217(7) 0.81416(5) 0.03874(17) Uani 1 1 d . . . . .
S2 S 0.63810(8) 0.27298(7) 0.60918(5) 0.03909(17) Uani 1 1 d . . . . .
S3 S 0.53407(9) 0.05645(8) 0.60398(7) 0.0526(2) Uani 1 1 d . . . . .
S4 S 0.42544(11) 0.09078(9) 0.84661(8) 0.0632(3) Uani 1 1 d . . . . .
S5 S 0.38096(7) 0.68444(7) 0.67765(5) 0.04006(17) Uani 1 1 d . . . . .
S6 S 0.43006(7) 0.73869(7) 0.88656(5) 0.03800(17) Uani 1 1 d . . . . .
S7 S 0.15130(8) 0.93749(7) 0.88297(6) 0.04426(18) Uani 1 1 d . . . . .
S8 S 0.10122(8) 0.87734(8) 0.64578(6) 0.04691(19) Uani 1 1 d . . . . .
O1 O 0.8906(2) 0.6688(2) 0.26622(17) 0.0546(6) Uani 1 1 d . . . . .
O2 O 1.0251(2) 0.7074(2) 0.37850(18) 0.0495(5) Uani 1 1 d . . . . .
O3 O 1.1207(2) 0.2771(3) 1.12006(18) 0.0587(6) Uani 1 1 d . . . . .
O4 O 0.9677(2) 0.3621(2) 1.22832(16) 0.0484(5) Uani 1 1 d . . . . .
N1 N 0.9265(3) 0.6707(2) 0.35717(19) 0.0437(6) Uani 1 1 d . . . . .
N2 N 1.0037(3) 0.3396(3) 1.13929(19) 0.0428(6) Uani 1 1 d . . . . .
C1 C 0.6357(3) 0.4817(3) 0.6985(2) 0.0350(5) Uani 1 1 d . . . . .
C2 C 0.7055(3) 0.5344(3) 0.6090(2) 0.0354(6) Uani 1 1 d . . . . .
C3 C 0.6873(3) 0.5166(3) 0.5045(2) 0.0372(6) Uani 1 1 d . . . . .
H3 H 0.625302 0.471982 0.490371 0.045 Uiso 1 1 calc R U . . .
C4 C 0.7576(3) 0.5627(3) 0.4220(2) 0.0401(6) Uani 1 1 d . . . . .
H4 H 0.743890 0.550784 0.351546 0.048 Uiso 1 1 calc R U . . .
C5 C 0.8482(3) 0.6265(3) 0.4441(2) 0.0374(6) Uani 1 1 d . . . . .
C6 C 0.8681(3) 0.6479(3) 0.5454(2) 0.0387(6) Uani 1 1 d . . . . .
H6 H 0.931026 0.691860 0.558916 0.046 Uiso 1 1 calc R U . . .
C7 C 0.7941(3) 0.6037(3) 0.6267(2) 0.0378(6) Uani 1 1 d . . . . .
H7 H 0.803678 0.620953 0.696052 0.045 Uiso 1 1 calc R U . . .
C8 C 0.6076(3) 0.5435(3) 0.7959(2) 0.0349(5) Uani 1 1 d . . . . .
C9 C 0.7065(3) 0.4934(3) 0.8858(2) 0.0341(5) Uani 1 1 d . . . . .
C10 C 0.8379(3) 0.4112(3) 0.8703(2) 0.0392(6) Uani 1 1 d . . . . .
H10 H 0.860264 0.389510 0.801863 0.047 Uiso 1 1 calc R U . . .
C11 C 0.9353(3) 0.3613(3) 0.9522(2) 0.0417(6) Uani 1 1 d . . . . .
H11 H 1.023946 0.306808 0.940139 0.050 Uiso 1 1 calc R U . . .
C12 C 0.9019(3) 0.3916(3) 1.0518(2) 0.0377(6) Uani 1 1 d . . . . .
C13 C 0.7730(3) 0.4701(3) 1.0715(2) 0.0387(6) Uani 1 1 d . . . . .
H13 H 0.750792 0.489058 1.140717 0.046 Uiso 1 1 calc R U . . .
C14 C 0.6775(3) 0.5203(3) 0.9890(2) 0.0389(6) Uani 1 1 d . . . . .
H14 H 0.589262 0.574666 1.002278 0.047 Uiso 1 1 calc R U . . .
C15 C 0.6017(3) 0.3753(3) 0.7019(2) 0.0350(5) Uani 1 1 d . . . . .
C16 C 0.4995(3) 0.1917(3) 0.7684(2) 0.0415(6) Uani 1 1 d . . . . .
C17 C 0.5518(3) 0.1714(3) 0.6731(2) 0.0404(6) Uani 1 1 d . . . . .
C18 C 0.6552(5) -0.0804(3) 0.6731(3) 0.0687(11) Uani 1 1 d . . . . .
H18A H 0.654931 -0.151368 0.639204 0.103 Uiso 1 1 calc R U . . .
H18B H 0.627689 -0.093782 0.746846 0.103 Uiso 1 1 calc R U . . .
H18C H 0.749069 -0.070600 0.670848 0.103 Uiso 1 1 calc R U . . .
C19 C 0.3162(3) 0.1858(3) 0.9324(2) 0.0443(7) Uani 1 1 d . . . . .
H19A H 0.262076 0.263738 0.890773 0.066 Uiso 1 1 calc R U . . .
H19B H 0.374311 0.202708 0.985442 0.066 Uiso 1 1 calc R U . . .
H19C H 0.252558 0.143085 0.967932 0.066 Uiso 1 1 calc R U . . .
C20 C 0.4895(3) 0.6415(3) 0.7908(2) 0.0356(6) Uani 1 1 d . . . . .
C21 C 0.2495(3) 0.7996(3) 0.7262(2) 0.0402(6) Uani 1 1 d . . . . .
C22 C 0.2708(3) 0.8241(3) 0.8226(2) 0.0393(6) Uani 1 1 d . . . . .
C23 C 0.2134(3) 0.9030(3) 1.0186(2) 0.0484(7) Uani 1 1 d . . . . .
H23A H 0.306939 0.912672 1.022046 0.073 Uiso 1 1 calc R U . . .
H23B H 0.217039 0.817870 1.047230 0.073 Uiso 1 1 calc R U . . .
H23C H 0.149891 0.959557 1.060402 0.073 Uiso 1 1 calc R U . . .
C24 C 0.1475(4) 1.0150(3) 0.5931(3) 0.0575(8) Uani 1 1 d . . . . .
H24A H 0.230065 0.993152 0.549442 0.086 Uiso 1 1 calc R U . . .
H24B H 0.168099 1.053774 0.651493 0.086 Uiso 1 1 calc R U . . .
H24C H 0.069609 1.072744 0.549692 0.086 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
S1 C15 1.760(3) . ?
S1 C16 1.752(3) . ?
S2 C15 1.752(3) . ?
S2 C17 1.748(3) . ?
S3 C17 1.747(3) . ?
S3 C18 1.796(4) . ?
S4 C16 1.738(3) . ?
S4 C19 1.790(3) . ?
S5 C20 1.749(3) . ?
S5 C21 1.749(3) . ?
S6 C20 1.758(3) . ?
S6 C22 1.753(3) . ?
S7 C22 1.753(3) . ?
S7 C23 1.802(3) . ?
S8 C21 1.753(3) . ?
S8 C24 1.807(4) . ?
O1 N1 1.231(3) . ?
O2 N1 1.233(3) . ?
O3 N2 1.225(3) . ?
O4 N2 1.229(3) . ?
N1 C5 1.462(4) . ?
N2 C12 1.462(3) . ?
C1 C2 1.474(4) . ?
C1 C8 1.506(3) . ?
C1 C15 1.357(4) . ?
C2 C3 1.405(4) . ?
C2 C7 1.398(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.383(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.382(4) . ?
C5 C6 1.384(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.385(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.466(4) . ?
C8 C20 1.367(4) . ?
C9 C10 1.408(4) . ?
C9 C14 1.406(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.383(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.379(4) . ?
C12 C13 1.385(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.377(4) . ?
C14 H14 0.9500 . ?
C16 C17 1.342(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C21 C22 1.341(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?

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
C16 S1 C15 96.87(14) . . ?
C17 S2 C15 96.54(13) . . ?
C17 S3 C18 102.76(18) . . ?
C16 S4 C19 103.29(15) . . ?
C20 S5 C21 96.69(13) . . ?
C22 S6 C20 96.74(13) . . ?
C22 S7 C23 103.14(14) . . ?
C21 S8 C24 99.37(16) . . ?
O1 N1 O2 123.5(3) . . ?
O1 N1 C5 117.9(3) . . ?
O2 N1 C5 118.6(2) . . ?
O3 N2 O4 123.3(2) . . ?
O3 N2 C12 118.4(2) . . ?
O4 N2 C12 118.2(2) . . ?
C2 C1 C8 119.2(2) . . ?
C15 C1 C2 123.9(2) . . ?
C15 C1 C8 116.8(2) . . ?
C3 C2 C1 122.1(2) . . ?
C7 C2 C1 120.0(2) . . ?
C7 C2 C3 117.9(3) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.4(3) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 H4 120.7 . . ?
C5 C4 C3 118.5(3) . . ?
C5 C4 H4 120.7 . . ?
C4 C5 N1 118.3(2) . . ?
C4 C5 C6 122.1(3) . . ?
C6 C5 N1 119.6(3) . . ?
C5 C6 H6 120.7 . . ?
C5 C6 C7 118.5(3) . . ?
C7 C6 H6 120.7 . . ?
C2 C7 H7 119.3 . . ?
C6 C7 C2 121.4(3) . . ?
C6 C7 H7 119.3 . . ?
C9 C8 C1 117.9(2) . . ?
C20 C8 C1 115.5(2) . . ?
C20 C8 C9 126.6(2) . . ?
C10 C9 C8 119.1(2) . . ?
C14 C9 C8 124.0(3) . . ?
C14 C9 C10 117.0(2) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 C9 121.5(3) . . ?
C11 C10 H10 119.2 . . ?
C10 C11 H11 120.4 . . ?
C12 C11 C10 119.1(3) . . ?
C12 C11 H11 120.4 . . ?
C11 C12 N2 119.8(3) . . ?
C11 C12 C13 121.5(3) . . ?
C13 C12 N2 118.7(2) . . ?
C12 C13 H13 120.6 . . ?
C14 C13 C12 118.9(2) . . ?
C14 C13 H13 120.6 . . ?
C9 C14 H14 119.0 . . ?
C13 C14 C9 122.0(3) . . ?
C13 C14 H14 119.0 . . ?
S2 C15 S1 112.56(16) . . ?
C1 C15 S1 119.2(2) . . ?
C1 C15 S2 128.1(2) . . ?
S4 C16 S1 121.11(17) . . ?
C17 C16 S1 116.2(2) . . ?
C17 C16 S4 122.6(2) . . ?
S3 C17 S2 116.71(17) . . ?
C16 C17 S2 117.5(2) . . ?
C16 C17 S3 125.8(2) . . ?
S3 C18 H18A 109.5 . . ?
S3 C18 H18B 109.5 . . ?
S3 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
S4 C19 H19A 109.5 . . ?
S4 C19 H19B 109.5 . . ?
S4 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
S5 C20 S6 112.57(16) . . ?
C8 C20 S5 119.9(2) . . ?
C8 C20 S6 127.5(2) . . ?
S5 C21 S8 118.55(16) . . ?
C22 C21 S5 117.2(2) . . ?
C22 C21 S8 124.2(2) . . ?
S7 C22 S6 120.28(16) . . ?
C21 C22 S6 116.3(2) . . ?
C21 C22 S7 123.4(2) . . ?
S7 C23 H23A 109.5 . . ?
S7 C23 H23B 109.5 . . ?
S7 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
S8 C24 H24A 109.5 . . ?
S8 C24 H24B 109.5 . . ?
S8 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 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 C16 C17 S2 2.4(3) . . . . ?
S1 C16 C17 S3 -174.36(18) . . . . ?
S4 C16 C17 S2 -173.93(17) . . . . ?
S4 C16 C17 S3 9.3(4) . . . . ?
S5 C21 C22 S6 1.1(3) . . . . ?
S5 C21 C22 S7 179.31(17) . . . . ?
S8 C21 C22 S6 -177.55(17) . . . . ?
S8 C21 C22 S7 0.7(4) . . . . ?
O1 N1 C5 C4 12.7(4) . . . . ?
O1 N1 C5 C6 -168.2(3) . . . . ?
O2 N1 C5 C4 -167.0(3) . . . . ?
O2 N1 C5 C6 12.1(4) . . . . ?
O3 N2 C12 C11 5.4(4) . . . . ?
O3 N2 C12 C13 -175.1(3) . . . . ?
O4 N2 C12 C11 -175.4(3) . . . . ?
O4 N2 C12 C13 4.1(4) . . . . ?
N1 C5 C6 C7 -179.2(3) . . . . ?
N2 C12 C13 C14 179.3(3) . . . . ?
C1 C2 C3 C4 -177.5(3) . . . . ?
C1 C2 C7 C6 175.9(3) . . . . ?
C1 C8 C9 C10 15.0(4) . . . . ?
C1 C8 C9 C14 -163.6(3) . . . . ?
C1 C8 C20 S5 1.5(4) . . . . ?
C1 C8 C20 S6 -176.6(2) . . . . ?
C2 C1 C8 C9 -97.6(3) . . . . ?
C2 C1 C8 C20 83.0(3) . . . . ?
C2 C1 C15 S1 179.7(2) . . . . ?
C2 C1 C15 S2 3.6(4) . . . . ?
C2 C3 C4 C5 0.6(4) . . . . ?
C3 C2 C7 C6 -3.6(4) . . . . ?
C3 C4 C5 N1 177.6(3) . . . . ?
C3 C4 C5 C6 -1.5(4) . . . . ?
C4 C5 C6 C7 -0.1(4) . . . . ?
C5 C6 C7 C2 2.7(4) . . . . ?
C7 C2 C3 C4 1.9(4) . . . . ?
C8 C1 C2 C3 -154.1(3) . . . . ?
C8 C1 C2 C7 26.4(4) . . . . ?
C8 C1 C15 S1 3.7(3) . . . . ?
C8 C1 C15 S2 -172.3(2) . . . . ?
C8 C9 C10 C11 179.9(3) . . . . ?
C8 C9 C14 C13 179.3(3) . . . . ?
C9 C8 C20 S5 -177.8(2) . . . . ?
C9 C8 C20 S6 4.1(4) . . . . ?
C9 C10 C11 C12 0.8(5) . . . . ?
C10 C9 C14 C13 0.7(4) . . . . ?
C10 C11 C12 N2 180.0(3) . . . . ?
C10 C11 C12 C13 0.5(5) . . . . ?
C11 C12 C13 C14 -1.1(5) . . . . ?
C12 C13 C14 C9 0.5(5) . . . . ?
C14 C9 C10 C11 -1.4(4) . . . . ?
C15 S1 C16 S4 178.29(19) . . . . ?
C15 S1 C16 C17 1.9(3) . . . . ?
C15 S2 C17 S3 171.65(18) . . . . ?
C15 S2 C17 C16 -5.4(3) . . . . ?
C15 C1 C2 C3 30.0(4) . . . . ?
C15 C1 C2 C7 -149.5(3) . . . . ?
C15 C1 C8 C9 78.5(3) . . . . ?
C15 C1 C8 C20 -100.8(3) . . . . ?
C16 S1 C15 S2 -5.38(18) . . . . ?
C16 S1 C15 C1 178.0(2) . . . . ?
C17 S2 C15 S1 6.34(18) . . . . ?
C17 S2 C15 C1 -177.4(3) . . . . ?
C18 S3 C17 S2 107.6(2) . . . . ?
C18 S3 C17 C16 -75.6(3) . . . . ?
C19 S4 C16 S1 26.0(2) . . . . ?
C19 S4 C16 C17 -157.9(3) . . . . ?
C20 S5 C21 S8 -177.87(18) . . . . ?
C20 S5 C21 C22 3.4(3) . . . . ?
C20 S6 C22 S7 176.75(18) . . . . ?
C20 S6 C22 C21 -5.0(3) . . . . ?
C20 C8 C9 C10 -165.7(3) . . . . ?
C20 C8 C9 C14 15.7(5) . . . . ?
C21 S5 C20 S6 -6.52(18) . . . . ?
C21 S5 C20 C8 175.1(2) . . . . ?
C22 S6 C20 S5 6.99(18) . . . . ?
C22 S6 C20 C8 -174.8(3) . . . . ?
C23 S7 C22 S6 -15.4(2) . . . . ?
C23 S7 C22 C21 166.4(3) . . . . ?
C24 S8 C21 S5 -98.8(2) . . . . ?
C24 S8 C21 C22 79.8(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.814
_oxdiff_exptl_absorpt_empirical_full_min 0.614
####################################################################### 
# 
# 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_a7-dimerno2_yellow
_database_code_depnum_ccdc_archive 'CCDC 2077632'
loop_
_audit_author_name
_audit_author_address
'Jian-Bin Lin'
;The Memorial University of Newfoundland
Canada
;
_audit_update_record             
;
2021-04-14 deposited with the CCDC.	2021-06-11 downloaded from the CCDC.
;
_audit_creation_date             2020-10-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H22 N2 O4 S9, 0.75 (C H2 Cl2)'
_chemical_formula_sum            'C24.75 H23.50 Cl1.50 N2 O4 S9'
_chemical_formula_weight         754.67
_chemical_melting_point          ?
_chemical_oxdiff_formula         ?
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'
Cl Cl 0.3639 0.7018 '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      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_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                   8.54193(13)
_cell_length_b                   14.0748(3)
_cell_length_c                   27.4895(5)
_cell_angle_alpha                90
_cell_angle_beta                 97.1341(16)
_cell_angle_gamma                90
_cell_volume                     3279.36(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12752
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.2840
_cell_measurement_theta_min      3.2470
_shelx_estimated_absorpt_T_max   0.775
_shelx_estimated_absorpt_T_min   0.288
_exptl_absorpt_coefficient_mu    7.061
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62361
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1550
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 -1 -2 0.1216
-5 -3 3 0.1167
-5 5 3 0.0864
-1 1 18 0.0112
0 -6 13 0.0243
0 -9 -1 0.0396
1 -5 -15 0.0294
-3 6 -8 0.0716
4 -6 -8 0.0857
5 -3 0 0.1017
0 9 2 0.0291
1 1 -18 0.0208

_exptl_crystal_size_max          0.235
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.038
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-2.0013 -1.0019 -2.0001 0.0398 0.2595 -0.3136
-5.3070 -2.5927 3.1856 -0.3127 0.4535 -0.8346
-4.6744 4.8500 3.3389 -0.5610 0.8162 -0.1382
-0.5111 0.8056 17.7611 -0.9239 -0.3826 -0.0090
-0.1908 -6.0838 13.2647 -0.4378 -0.7155 -0.5444
0.0406 -9.1221 -0.7370 0.3698 -0.5367 -0.7585
0.5008 -4.7471 -15.2338 0.9429 0.0745 -0.3247
-3.0887 5.9346 -7.9174 0.0262 0.9888 0.1471
3.7632 -5.7104 -8.3092 0.7928 -0.6085 -0.0345
5.2811 -2.5915 -0.1473 0.3511 -0.8492 0.3945
0.1346 9.0771 1.7985 -0.4119 0.4810 0.7739
0.6439 0.9344 -17.7464 0.8662 0.4700 0.1700

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            41395
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.441
_diffrn_reflns_theta_min         3.240
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -53.00  25.00   0.50    0.53    --  -47.95  53.00  13.00  156
  2  ω    -16.00  28.00   0.50    0.53    --  -47.95  19.00   0.00   88
  3  ω    -53.00 -14.00   0.50    2.11    --  -86.25  53.00  13.00   78
  4  ω    -43.00 -14.00   0.50    2.11    --  -86.25  45.00 150.00   58
  5  ω     34.00 119.00   0.50    0.53    --   47.95  53.00  13.00  170
  6  ω     94.00 178.00   0.50    2.11    --  107.75  53.00  13.00  168
  7  ω     95.00 178.00   0.50    2.11    --  107.75  45.00 -60.00  166
  8  ω    153.00 178.00   0.50    2.11    --  107.75   0.00-150.00   50
  9  ω    114.00 147.00   0.50    2.11    --  107.75   0.00-150.00   66
 10  ω     95.00 178.00   0.50    2.11    --  107.75  45.00 -90.00  166
 11  ω     95.00 178.00   0.50    2.11    --  107.75  45.00-120.00  166
 12  ω     91.00 178.00   0.50    2.11    --  107.75  61.00 -30.00  174
 13  ω     95.00 178.00   0.50    2.11    --  107.75  45.00  60.00  166
 14  ω     85.00 178.00   0.50    2.11    --  107.75  77.00  90.00  186
 15  ω     47.00  73.00   0.50    2.11    --  107.75   0.00-150.00   52
 16  ω     35.00  67.00   0.50    2.11    --  107.75 -53.00-131.00   64
 17  ω     35.00 106.00   0.50    2.11    --  107.75 -94.00-180.00  142
 18  ω     35.00  79.00   0.50    2.11    --  107.75 -61.00-120.00   88
 19  ω     35.00  79.00   0.50    2.11    --  107.75 -61.00-180.00   88
 20  ω     35.00  79.00   0.50    2.11    --  107.75 -61.00 -60.00   88
 21  ω     35.00 106.00   0.50    2.11    --  107.75 -94.00   0.00  142
 22  ω     45.00  70.00   0.50    2.11    --  107.75 -61.00  90.00   50
 23  ω     35.00  79.00   0.50    2.11    --  107.75 -61.00  30.00   88
 24  ω     35.00  79.00   0.50    2.11    --  107.75 -61.00 120.00   88
 25  ω     35.00 106.00   0.50    2.11    --  107.75 -94.00 150.00  142
 26  ω     34.00  96.00   0.50    0.53    --   47.95-125.00  30.00  124
 27  ω    -23.00  62.00   0.50    0.53    --   47.95 -53.00-131.00  170
 28  ω    -16.00  28.00   0.50    0.53    --  -47.95  19.00-180.00   88
 29  ω    -43.00 -14.00   0.50    2.11    --  -86.25  45.00-180.00   58
 30  ω   -119.00 -34.00   0.50    0.53    --  -47.95 -53.00-131.00  170
 31  ω   -159.00 -72.00   0.50    2.11    --  -86.25 -53.00-131.00  174
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0472783000
_diffrn_orient_matrix_UB_12      -0.0363661000
_diffrn_orient_matrix_UB_13      -0.0490069000
_diffrn_orient_matrix_UB_21      -0.1318784000
_diffrn_orient_matrix_UB_22      0.0605131000
_diffrn_orient_matrix_UB_23      -0.0280800000
_diffrn_orient_matrix_UB_31      0.1157655000
_diffrn_orient_matrix_UB_32      0.0837387000
_diffrn_orient_matrix_UB_33      -0.0009728000
_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              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5878
_reflns_number_total             6877
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_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    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.196
_refine_diff_density_min         -0.780
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     413
_refine_ls_number_reflns         6877
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0672
_refine_ls_restrained_S_all      1.065
_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)+(0.0919P)²+8.4219P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1818
_refine_ls_wR_factor_ref         0.1892
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(S5A)=Sof(C20A)=Sof(H20D)=Sof(H20E)=Sof(H20F)=1-FVAR(1)
 Sof(S5)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=FVAR(1)
 Sof(Cl3S)=Sof(H1SC)=Sof(H1SD)=0.75*(1-FVAR(3))
 Sof(Cl2S)=Sof(H1SA)=Sof(H1SB)=0.75*FVAR(3)
 Fixed Sof: Cl1S(0.75) C1S(0.75)
3.a Ternary CH refined with riding coordinates:
 C2(H2), C3(H3)
3.b Secondary CH2 refined with riding coordinates:
 C1S(H1SC,H1SD), C1S(H1SA,H1SB)
3.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13), C15(H15), C16(H16)
3.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C20A(H20D,H20E,H20F), C23(H23A,H23B,
 H23C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.39035(12) 0.28118(8) 0.25831(3) 0.0381(2) Uani 1 1 d . . . . .
S2 S 0.41735(12) 0.38115(8) 0.16614(4) 0.0409(3) Uani 1 1 d . . . . .
S3 S 0.67203(12) 0.25390(7) 0.20516(4) 0.0375(2) Uani 1 1 d . . . . .
S4 S 0.83990(14) 0.26725(9) 0.11520(4) 0.0474(3) Uani 1 1 d . . . . .
S5 S 0.5809(6) 0.4359(5) 0.07610(14) 0.0592(14) Uani 0.575(11) 1 d . . P A 1
S5A S 0.5241(6) 0.3957(4) 0.06875(10) 0.0398(10) Uani 0.425(11) 1 d . . P A 2
S6 S 0.31699(12) 0.40156(9) 0.34100(4) 0.0449(3) Uani 1 1 d . . . . .
S7 S 0.51757(13) 0.23510(9) 0.36210(4) 0.0426(3) Uani 1 1 d . . . . .
S8 S 0.50652(13) 0.24498(11) 0.47065(4) 0.0518(3) Uani 1 1 d . . . . .
S9 S 0.28350(14) 0.43705(12) 0.44754(4) 0.0581(4) Uani 1 1 d . . . . .
O1 O 1.0965(4) 0.7084(2) 0.18300(14) 0.0567(9) Uani 1 1 d . . . . .
O2 O 1.2579(4) 0.5950(3) 0.20678(13) 0.0518(8) Uani 1 1 d . . . . .
O3 O 0.8278(5) 0.7388(3) 0.44844(14) 0.0634(10) Uani 1 1 d . . . . .
O4 O 0.9902(4) 0.6302(3) 0.48121(12) 0.0546(9) Uani 1 1 d . . . . .
N1 N 1.1247(4) 0.6290(3) 0.19928(13) 0.0415(8) Uani 1 1 d . . . . .
N2 N 0.8798(5) 0.6568(3) 0.45136(13) 0.0457(9) Uani 1 1 d . . . . .
C1 C 0.5298(4) 0.3393(3) 0.22324(13) 0.0320(8) Uani 1 1 d . . . . .
C2 C 0.5943(5) 0.4228(3) 0.25630(14) 0.0352(8) Uani 1 1 d . . . . .
H2 H 0.508745 0.471465 0.255769 0.042 Uiso 1 1 calc R U . . .
C3 C 0.6248(5) 0.3828(3) 0.30819(14) 0.0353(8) Uani 1 1 d . . . . .
H3 H 0.709121 0.333490 0.308435 0.042 Uiso 1 1 calc R U . . .
C4 C 0.4705(4) 0.3316(3) 0.31750(14) 0.0355(8) Uani 1 1 d . . . . .
C5 C 0.7394(5) 0.4716(3) 0.23974(14) 0.0347(8) Uani 1 1 d . . . . .
C6 C 0.7136(5) 0.5494(3) 0.20895(16) 0.0384(9) Uani 1 1 d . . . . .
H6 H 0.608653 0.567549 0.197088 0.046 Uiso 1 1 calc R U . . .
C7 C 0.8387(5) 0.6009(3) 0.19528(17) 0.0408(9) Uani 1 1 d . . . . .
H7 H 0.820879 0.654875 0.174591 0.049 Uiso 1 1 calc R U . . .
C8 C 0.9914(5) 0.5720(3) 0.21249(14) 0.0347(8) Uani 1 1 d . . . . .
C9 C 1.0215(5) 0.4936(3) 0.24161(15) 0.0403(9) Uani 1 1 d . . . . .
H9 H 1.126775 0.473745 0.251832 0.048 Uiso 1 1 calc R U . . .
C10 C 0.8933(5) 0.4435(3) 0.25594(15) 0.0411(9) Uani 1 1 d . . . . .
H10 H 0.911534 0.389943 0.276893 0.049 Uiso 1 1 calc R U . . .
C11 C 0.6817(5) 0.4565(3) 0.34657(14) 0.0357(8) Uani 1 1 d . . . . .
C12 C 0.7975(5) 0.4299(3) 0.38395(16) 0.0383(9) Uani 1 1 d . . . . .
H12 H 0.834018 0.366117 0.385639 0.046 Uiso 1 1 calc R U . . .
C13 C 0.8608(5) 0.4945(3) 0.41875(16) 0.0400(9) Uani 1 1 d . . . . .
H13 H 0.940344 0.475737 0.444198 0.048 Uiso 1 1 calc R U . . .
C14 C 0.8060(5) 0.5872(3) 0.41584(14) 0.0359(8) Uani 1 1 d . . . . .
C15 C 0.6905(6) 0.6163(3) 0.37947(16) 0.0439(10) Uani 1 1 d . . . . .
H15 H 0.653301 0.680022 0.378295 0.053 Uiso 1 1 calc R U . . .
C16 C 0.6292(5) 0.5500(3) 0.34435(15) 0.0424(9) Uani 1 1 d . . . . .
H16 H 0.550750 0.569083 0.318651 0.051 Uiso 1 1 calc R U . . .
C17 C 0.5707(5) 0.3636(3) 0.12959(15) 0.0412(9) Uani 1 1 d . . . . .
C18 C 0.6879(5) 0.3045(3) 0.14741(14) 0.0355(8) Uani 1 1 d . . . . .
C19 C 1.0093(7) 0.3059(6) 0.1550(3) 0.085(2) Uani 1 1 d . . . . .
H19A H 1.105187 0.286114 0.141572 0.128 Uiso 1 1 calc R U . . .
H19B H 1.007913 0.277368 0.187513 0.128 Uiso 1 1 calc R U . . .
H19C H 1.007682 0.375245 0.157877 0.128 Uiso 1 1 calc R U . . .
C20 C 0.3789(13) 0.4679(8) 0.0615(4) 0.066(3) Uani 0.575(11) 1 d . . P A 1
H20A H 0.314317 0.410270 0.057047 0.100 Uiso 0.575(11) 1 calc R U P A 1
H20B H 0.365692 0.505195 0.031172 0.100 Uiso 0.575(11) 1 calc R U P A 1
H20C H 0.345488 0.505859 0.088274 0.100 Uiso 0.575(11) 1 calc R U P A 1
C20A C 0.5113(16) 0.5214(8) 0.0787(4) 0.051(3) Uani 0.425(11) 1 d . . P A 2
H20D H 0.484630 0.553667 0.047138 0.076 Uiso 0.425(11) 1 calc R U P A 2
H20E H 0.612965 0.544990 0.094560 0.076 Uiso 0.425(11) 1 calc R U P A 2
H20F H 0.429270 0.534292 0.099768 0.076 Uiso 0.425(11) 1 calc R U P A 2
C21 C 0.3728(5) 0.3740(4) 0.40357(16) 0.0440(10) Uani 1 1 d . . . . .
C22 C 0.4635(5) 0.2977(4) 0.41280(15) 0.0422(10) Uani 1 1 d . . . . .
C23 C 0.7165(5) 0.2233(4) 0.47297(17) 0.0451(10) Uani 1 1 d . . . . .
H23A H 0.735760 0.181264 0.445901 0.068 Uiso 1 1 calc R U . . .
H23B H 0.755807 0.193066 0.504246 0.068 Uiso 1 1 calc R U . . .
H23C H 0.771572 0.283683 0.470028 0.068 Uiso 1 1 calc R U . . .
C24 C 0.3593(8) 0.5554(5) 0.4411(2) 0.0739(18) Uani 1 1 d . . . . .
H24A H 0.332662 0.576819 0.407207 0.111 Uiso 1 1 calc R U . . .
H24B H 0.474259 0.554979 0.449522 0.111 Uiso 1 1 calc R U . . .
H24C H 0.312341 0.598612 0.463215 0.111 Uiso 1 1 calc R U . . .
Cl1S Cl 1.08748(18) 0.21096(12) 0.42298(6) 0.0517(4) Uani 0.75 1 d . . P B .
Cl2S Cl 1.0617(12) 0.0054(4) 0.4437(3) 0.080(3) Uani 0.379(11) 1 d . . P B 1
Cl3S Cl 0.9589(12) 0.0223(3) 0.4210(3) 0.073(2) Uani 0.371(11) 1 d . . P B 2
C1S C 1.1013(10) 0.1143(5) 0.4603(5) 0.089(3) Uani 0.75 1 d . . P . .
H1SC H 1.063638 0.128527 0.492145 0.107 Uiso 0.371(11) 1 calc R U P B 2
H1SD H 1.210961 0.090206 0.466159 0.107 Uiso 0.371(11) 1 calc R U P B 2
H1SA H 1.211396 0.113637 0.476612 0.107 Uiso 0.379(11) 1 calc R U P B 1
H1SB H 1.034103 0.128358 0.486261 0.107 Uiso 0.379(11) 1 calc R U P B 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 1.817(4) . ?
S1 C4 1.829(4) . ?
S2 C1 1.833(4) . ?
S2 C17 1.765(4) . ?
S3 C1 1.821(4) . ?
S3 C18 1.760(4) . ?
S4 C18 1.740(4) . ?
S4 C19 1.787(6) . ?
S5 C17 1.798(5) . ?
S5 C20 1.780(11) . ?
S5A C17 1.730(5) . ?
S5A C20A 1.796(13) . ?
S6 C4 1.821(4) . ?
S6 C21 1.770(4) . ?
S7 C4 1.841(4) . ?
S7 C22 1.758(4) . ?
S8 C22 1.752(5) . ?
S8 C23 1.813(5) . ?
S9 C21 1.749(4) . ?
S9 C24 1.803(8) . ?
O1 N1 1.217(5) . ?
O2 N1 1.228(5) . ?
O3 N2 1.236(6) . ?
O4 N2 1.229(5) . ?
N1 C8 1.474(5) . ?
N2 C14 1.468(5) . ?
C1 C2 1.545(5) . ?
C2 H2 1.0000 . ?
C2 C3 1.525(6) . ?
C2 C5 1.534(5) . ?
C3 H3 1.0000 . ?
C3 C4 1.551(5) . ?
C3 C11 1.515(6) . ?
C5 C6 1.385(6) . ?
C5 C10 1.392(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.381(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.392(6) . ?
C8 C9 1.368(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.400(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.386(6) . ?
C11 C16 1.390(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.380(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.385(6) . ?
C14 C15 1.377(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.397(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.347(6) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C21 C22 1.330(7) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
Cl1S C1S 1.699(10) . ?
Cl2S C1S 1.623(9) . ?
Cl3S C1S 1.999(13) . ?
C1S H1SC 0.9900 . ?
C1S H1SD 0.9900 . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?

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 C4 95.72(17) . . ?
C17 S2 C1 95.47(19) . . ?
C18 S3 C1 96.20(18) . . ?
C18 S4 C19 101.2(2) . . ?
C20 S5 C17 100.6(4) . . ?
C17 S5A C20A 97.0(4) . . ?
C21 S6 C4 96.17(19) . . ?
C22 S7 C4 95.8(2) . . ?
C22 S8 C23 101.4(2) . . ?
C21 S9 C24 102.0(3) . . ?
O1 N1 O2 123.8(4) . . ?
O1 N1 C8 117.8(4) . . ?
O2 N1 C8 118.3(4) . . ?
O3 N2 C14 117.3(4) . . ?
O4 N2 O3 124.6(4) . . ?
O4 N2 C14 118.1(4) . . ?
S1 C1 S2 106.89(19) . . ?
S1 C1 S3 110.6(2) . . ?
S3 C1 S2 105.96(19) . . ?
C2 C1 S1 103.9(2) . . ?
C2 C1 S2 111.7(3) . . ?
C2 C1 S3 117.5(3) . . ?
C1 C2 H2 107.8 . . ?
C3 C2 C1 106.0(3) . . ?
C3 C2 H2 107.8 . . ?
C3 C2 C5 113.1(3) . . ?
C5 C2 C1 114.1(3) . . ?
C5 C2 H2 107.8 . . ?
C2 C3 H3 107.6 . . ?
C2 C3 C4 106.0(3) . . ?
C4 C3 H3 107.6 . . ?
C11 C3 C2 113.7(3) . . ?
C11 C3 H3 107.6 . . ?
C11 C3 C4 114.1(3) . . ?
S1 C4 S7 109.4(2) . . ?
S6 C4 S1 108.6(2) . . ?
S6 C4 S7 105.67(19) . . ?
C3 C4 S1 105.4(3) . . ?
C3 C4 S6 118.1(3) . . ?
C3 C4 S7 109.5(3) . . ?
C6 C5 C2 117.5(4) . . ?
C6 C5 C10 119.5(4) . . ?
C10 C5 C2 123.0(4) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 C5 120.7(4) . . ?
C7 C6 H6 119.6 . . ?
C6 C7 H7 120.7 . . ?
C6 C7 C8 118.6(4) . . ?
C8 C7 H7 120.7 . . ?
C7 C8 N1 118.5(4) . . ?
C9 C8 N1 119.2(4) . . ?
C9 C8 C7 122.3(4) . . ?
C8 C9 H9 120.9 . . ?
C8 C9 C10 118.3(4) . . ?
C10 C9 H9 120.9 . . ?
C5 C10 C9 120.5(4) . . ?
C5 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C12 C11 C3 118.0(4) . . ?
C12 C11 C16 119.0(4) . . ?
C16 C11 C3 122.9(4) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 C11 121.2(4) . . ?
C13 C12 H12 119.4 . . ?
C12 C13 H13 120.7 . . ?
C12 C13 C14 118.7(4) . . ?
C14 C13 H13 120.7 . . ?
C13 C14 N2 118.4(4) . . ?
C15 C14 N2 119.6(4) . . ?
C15 C14 C13 121.9(4) . . ?
C14 C15 H15 120.8 . . ?
C14 C15 C16 118.4(4) . . ?
C16 C15 H15 120.8 . . ?
C11 C16 C15 120.8(4) . . ?
C11 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
S2 C17 S5 120.1(3) . . ?
S5A C17 S2 114.6(3) . . ?
C18 C17 S2 116.8(3) . . ?
C18 C17 S5 122.5(3) . . ?
C18 C17 S5A 125.8(3) . . ?
S4 C18 S3 118.9(2) . . ?
C17 C18 S3 116.2(3) . . ?
C17 C18 S4 124.7(3) . . ?
S4 C19 H19A 109.5 . . ?
S4 C19 H19B 109.5 . . ?
S4 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
S5 C20 H20A 109.5 . . ?
S5 C20 H20B 109.5 . . ?
S5 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
S5A C20A H20D 109.5 . . ?
S5A C20A H20E 109.5 . . ?
S5A C20A H20F 109.5 . . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
S9 C21 S6 118.2(3) . . ?
C22 C21 S6 116.3(3) . . ?
C22 C21 S9 124.9(3) . . ?
S8 C22 S7 117.5(3) . . ?
C21 C22 S7 117.2(3) . . ?
C21 C22 S8 124.5(3) . . ?
S8 C23 H23A 109.5 . . ?
S8 C23 H23B 109.5 . . ?
S8 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
S9 C24 H24A 109.5 . . ?
S9 C24 H24B 109.5 . . ?
S9 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Cl1S C1S Cl3S 101.5(7) . . ?
Cl1S C1S H1SC 111.5 . . ?
Cl1S C1S H1SD 111.5 . . ?
Cl1S C1S H1SA 105.8 . . ?
Cl1S C1S H1SB 105.8 . . ?
Cl2S C1S Cl1S 126.2(9) . . ?
Cl2S C1S H1SA 105.8 . . ?
Cl2S C1S H1SB 105.8 . . ?
Cl3S C1S H1SC 111.5 . . ?
Cl3S C1S H1SD 111.5 . . ?
H1SC C1S H1SD 109.3 . . ?
H1SA C1S H1SB 106.2 . . ?

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 C2 C3 43.1(3) . . . . ?
S1 C1 C2 C5 168.2(3) . . . . ?
S2 C1 C2 C3 158.0(3) . . . . ?
S2 C1 C2 C5 -77.0(4) . . . . ?
S2 C17 C18 S3 -0.6(5) . . . . ?
S2 C17 C18 S4 173.1(2) . . . . ?
S3 C1 C2 C3 -79.3(3) . . . . ?
S3 C1 C2 C5 45.8(4) . . . . ?
S5 C17 C18 S3 170.2(4) . . . . ?
S5 C17 C18 S4 -16.1(6) . . . . ?
S5A C17 C18 S3 -160.2(4) . . . . ?
S5A C17 C18 S4 13.5(7) . . . . ?
S6 C21 C22 S7 0.6(5) . . . . ?
S6 C21 C22 S8 -168.9(3) . . . . ?
S9 C21 C22 S7 170.9(3) . . . . ?
S9 C21 C22 S8 1.4(6) . . . . ?
O1 N1 C8 C7 15.2(6) . . . . ?
O1 N1 C8 C9 -164.0(4) . . . . ?
O2 N1 C8 C7 -167.2(4) . . . . ?
O2 N1 C8 C9 13.7(6) . . . . ?
O3 N2 C14 C13 -179.2(4) . . . . ?
O3 N2 C14 C15 3.8(6) . . . . ?
O4 N2 C14 C13 2.1(6) . . . . ?
O4 N2 C14 C15 -174.9(4) . . . . ?
N1 C8 C9 C10 176.5(4) . . . . ?
N2 C14 C15 C16 176.1(4) . . . . ?
C1 S1 C4 S6 119.3(2) . . . . ?
C1 S1 C4 S7 -125.8(2) . . . . ?
C1 S1 C4 C3 -8.2(3) . . . . ?
C1 S2 C17 S5 -152.0(4) . . . . ?
C1 S2 C17 S5A -179.1(3) . . . . ?
C1 S2 C17 C18 19.0(4) . . . . ?
C1 S3 C18 S4 167.6(2) . . . . ?
C1 S3 C18 C17 -18.3(4) . . . . ?
C1 C2 C3 C4 -51.1(4) . . . . ?
C1 C2 C3 C11 -177.2(3) . . . . ?
C1 C2 C5 C6 92.6(4) . . . . ?
C1 C2 C5 C10 -90.3(5) . . . . ?
C2 C3 C4 S1 34.5(4) . . . . ?
C2 C3 C4 S6 -87.0(4) . . . . ?
C2 C3 C4 S7 152.1(3) . . . . ?
C2 C3 C11 C12 -140.9(4) . . . . ?
C2 C3 C11 C16 35.5(5) . . . . ?
C2 C5 C6 C7 175.4(4) . . . . ?
C2 C5 C10 C9 -176.7(4) . . . . ?
C3 C2 C5 C6 -146.2(4) . . . . ?
C3 C2 C5 C10 31.0(5) . . . . ?
C3 C11 C12 C13 176.7(4) . . . . ?
C3 C11 C16 C15 -177.1(4) . . . . ?
C4 S1 C1 S2 -137.9(2) . . . . ?
C4 S1 C1 S3 107.2(2) . . . . ?
C4 S1 C1 C2 -19.7(3) . . . . ?
C4 S6 C21 S9 170.3(3) . . . . ?
C4 S6 C21 C22 -18.8(4) . . . . ?
C4 S7 C22 S8 -172.1(3) . . . . ?
C4 S7 C22 C21 17.6(4) . . . . ?
C4 C3 C11 C12 97.4(4) . . . . ?
C4 C3 C11 C16 -86.2(5) . . . . ?
C5 C2 C3 C4 -176.7(3) . . . . ?
C5 C2 C3 C11 57.1(4) . . . . ?
C5 C6 C7 C8 1.0(6) . . . . ?
C6 C5 C10 C9 0.4(6) . . . . ?
C6 C7 C8 N1 -177.9(4) . . . . ?
C6 C7 C8 C9 1.2(6) . . . . ?
C7 C8 C9 C10 -2.6(6) . . . . ?
C8 C9 C10 C5 1.7(6) . . . . ?
C10 C5 C6 C7 -1.8(6) . . . . ?
C11 C3 C4 S1 160.4(3) . . . . ?
C11 C3 C4 S6 38.9(5) . . . . ?
C11 C3 C4 S7 -82.0(4) . . . . ?
C11 C12 C13 C14 0.2(6) . . . . ?
C12 C11 C16 C15 -0.7(6) . . . . ?
C12 C13 C14 N2 -176.7(4) . . . . ?
C12 C13 C14 C15 0.2(6) . . . . ?
C13 C14 C15 C16 -0.8(7) . . . . ?
C14 C15 C16 C11 1.1(7) . . . . ?
C16 C11 C12 C13 0.1(6) . . . . ?
C17 S2 C1 S1 -146.4(2) . . . . ?
C17 S2 C1 S3 -28.5(2) . . . . ?
C17 S2 C1 C2 100.6(3) . . . . ?
C18 S3 C1 S1 143.8(2) . . . . ?
C18 S3 C1 S2 28.4(2) . . . . ?
C18 S3 C1 C2 -97.2(3) . . . . ?
C19 S4 C18 S3 -64.0(4) . . . . ?
C19 S4 C18 C17 122.4(5) . . . . ?
C20 S5 C17 S2 -25.7(7) . . . . ?
C20 S5 C17 C18 163.8(6) . . . . ?
C20A S5A C17 S2 68.0(6) . . . . ?
C20A S5A C17 C18 -132.1(6) . . . . ?
C21 S6 C4 S1 145.0(2) . . . . ?
C21 S6 C4 S7 27.6(2) . . . . ?
C21 S6 C4 C3 -95.2(3) . . . . ?
C22 S7 C4 S1 -144.1(2) . . . . ?
C22 S7 C4 S6 -27.3(2) . . . . ?
C22 S7 C4 C3 100.9(3) . . . . ?
C23 S8 C22 S7 54.6(3) . . . . ?
C23 S8 C22 C21 -136.0(4) . . . . ?
C24 S9 C21 S6 -66.9(4) . . . . ?
C24 S9 C21 C22 123.1(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.540
_oxdiff_exptl_absorpt_empirical_full_min 0.724
####################################################################### 
# 
# 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_p-no2
_database_code_depnum_ccdc_archive 'CCDC 2077629'
loop_
_audit_author_name
_audit_author_address
'Jian-Bin Lin'
;The Memorial University of Newfoundland
Canada
;
_audit_update_record             
;
2021-04-14 deposited with the CCDC.	2021-06-11 downloaded from the CCDC.
;
_audit_creation_date             2020-01-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H11 N O2 S4'
_chemical_formula_sum            'C12 H11 N O2 S4'
_chemical_formula_weight         329.46
_chemical_melting_point          ?
_chemical_oxdiff_formula         C12H11NO2S4
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                   7.3968(3)
_cell_length_b                   8.3340(2)
_cell_length_c                   11.6041(3)
_cell_angle_alpha                82.169(2)
_cell_angle_beta                 89.492(2)
_cell_angle_gamma                73.337(2)
_cell_volume                     678.56(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9931
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      75.2220
_cell_measurement_theta_min      3.8340
_shelx_estimated_absorpt_T_max   0.740
_shelx_estimated_absorpt_T_min   0.539
_exptl_absorpt_coefficient_mu    6.410
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70726
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.68a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             340
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17088
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.214
_diffrn_reflns_theta_min         3.847
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     24.00 120.00   0.50    0.05    --   47.70  80.00 133.00  192
  2  ω     84.00 178.00   0.50    0.50    --  107.75  80.00 133.00  188
  3  ω     95.00 178.00   0.50    0.50    --  107.75  30.00 150.00  166
  4  ω     91.00 178.00   0.50    0.50    --  107.75  61.00  90.00  174
  5  ω     94.00 178.00   0.50    0.50    --  107.75  15.00  60.00  168
  6  ω     85.00 178.00   0.50    0.50    --  107.75  77.00 -60.00  186
  7  ω     95.00 178.00   0.50    0.50    --  107.75  30.00 -90.00  166
  8  ω     94.00 178.00   0.50    0.50    --  107.75  15.00-120.00  168
  9  ω     95.00 178.00   0.50    0.50    --  107.75  30.00-180.00  166
 10  ω    -72.00  25.00   0.50    0.05    --  -47.70  80.00 133.00  194
 11  ω    -16.00  28.00   0.50    0.05    --  -47.70  19.00 120.00   88
 12  ω    -59.00  25.00   0.50    0.05    --  -47.70  57.00 -60.00  168
 13  ω    -16.00  28.00   0.50    0.05    --  -47.70  19.00-180.00   88
 14  ω    -43.00 -14.00   0.50    0.50    --  -86.25  45.00 -90.00   58
 15  ω   -119.00 -25.00   0.50    0.05    --  -47.70 -77.00 -90.00  188
 16  ω   -119.00 -25.00   0.50    0.05    --  -47.70 -77.00 -30.00  188
 17  ω   -119.00 -24.00   0.50    0.05    --  -47.70 -80.00   9.00  190
 18  ω   -119.00 -25.00   0.50    0.05    --  -47.70 -77.00  60.00  188
 19  ω   -119.00 -25.00   0.50    0.05    --  -47.70 -77.00 150.00  188
 20  ω   -119.00 -25.00   0.50    0.05    --  -47.70 -77.00  90.00  188
 21  ω   -119.00 -33.00   0.50    0.05    --  -47.70 -57.00  30.00  172
 22  ω   -119.00 -33.00   0.50    0.05    --  -47.70 -57.00-180.00  172
 23  ω   -110.00 -13.00   0.50    0.50    --  -86.25  80.00 133.00  194
 24  ω   -119.00 -33.00   0.50    0.05    --  -47.70 -57.00 150.00  172
 25  ω   -159.00 -66.00   0.50    0.50    --  -86.25 -70.00  53.67  186
 26  ω   -159.00 -62.00   0.50    0.50    --  -86.25 -80.00   9.00  194
 27  ω     34.00  95.00   0.50    0.05    --   47.70-125.00  30.00  122
 28  ω     35.00 112.00   0.50    0.50    --  107.75-125.00 -90.00  154
 29  ω     35.00 112.00   0.50    0.50    --  107.75-125.00 -30.00  154
 30  ω     35.00 106.00   0.50    0.50    --  107.75 -94.00 -60.00  142
 31  ω     35.00 106.00   0.50    0.50    --  107.75 -94.00   0.00  142
 32  ω     35.00 107.00   0.50    0.50    --  107.75-105.00  74.74  144
 33  ω     35.00 106.00   0.50    0.50    --  107.75 -94.00 150.00  142
 34  ω     35.00 106.00   0.50    0.50    --  107.75 -94.00 120.00  142
 35  ω     35.00 112.00   0.50    0.50    --  107.75-125.00  60.00  154
 36  ω     35.00 106.00   0.50    0.50    --  107.75 -94.00  60.00  142
 37  ω     35.00 106.00   0.50    0.50    --  107.75 -94.00 -30.00  142
 38  ω     35.00 106.00   0.50    0.50    --  107.75 -94.00 -90.00  142
 39  ω     35.00 106.00   0.50    0.50    --  107.75 -94.00-180.00  142
 40  ω     35.00  79.00   0.50    0.50    --  107.75 -61.00 -60.00   88
 41  ω     35.00  79.00   0.50    0.50    --  107.75 -61.00  30.00   88
 42  ω     35.00 132.00   0.50    0.50    --  107.75 -80.00   9.00  194
 43  ω    -24.00  72.00   0.50    0.05    --   47.70 -80.00   9.00  192
 44  ω     35.00  79.00   0.50    0.50    --  107.75 -61.00-120.00   88
 45  ω     35.00  79.00   0.50    0.50    --  107.75 -61.00-180.00   88
 46  ω     95.00 178.00   0.50    0.50    --  107.75 125.00 -30.00  166
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1902818000
_diffrn_orient_matrix_UB_12      -0.0226460000
_diffrn_orient_matrix_UB_13      -0.0358052000
_diffrn_orient_matrix_UB_21      0.0894462000
_diffrn_orient_matrix_UB_22      -0.0731489000
_diffrn_orient_matrix_UB_23      -0.1090037000
_diffrn_orient_matrix_UB_31      0.0557127000
_diffrn_orient_matrix_UB_32      -0.1791864000
_diffrn_orient_matrix_UB_33      0.0693750000
_diffrn_oxdiff_digest_frames     
;
01314e129e7144f2301018d3779676050000084fc4c
;
_diffrn_oxdiff_digest_hkl        
;
01df64d896e894367ecfd2756aeb4a56e1073c
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2704
_reflns_number_total             2845
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.316
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         2845
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0323
_refine_ls_restrained_S_all      1.161
_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)+(0.0491P)²+0.3644P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0913
_refine_ls_wR_factor_ref         0.0923
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C8(H8), C9(H9), C11(H11), C12(H12)
2.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.82916(6) 0.16396(5) 0.59899(4) 0.01791(13) Uani 1 1 d . . . . .
S2 S 0.82958(6) 0.49271(5) 0.65927(4) 0.01771(13) Uani 1 1 d . . . . .
S3 S 0.94906(7) -0.01339(5) 0.84599(4) 0.02086(13) Uani 1 1 d . . . . .
S4 S 0.96321(6) 0.35624(5) 0.90626(4) 0.01772(13) Uani 1 1 d . . . . .
O1 O 0.4930(2) 1.13574(18) 0.09156(12) 0.0278(3) Uani 1 1 d . . . . .
O2 O 0.5884(2) 1.22498(17) 0.24004(12) 0.0260(3) Uani 1 1 d . . . . .
N1 N 0.5578(2) 1.1117(2) 0.19172(13) 0.0200(3) Uani 1 1 d . . . . .
C1 C 0.7821(2) 0.3828(2) 0.55113(15) 0.0173(3) Uani 1 1 d . . . . .
C2 C 0.8979(2) 0.1681(2) 0.74209(15) 0.0176(3) Uani 1 1 d . . . . .
C3 C 0.9002(2) 0.3192(2) 0.76935(15) 0.0170(3) Uani 1 1 d . . . . .
C4 C 0.9304(3) -0.1736(2) 0.76044(17) 0.0243(4) Uani 1 1 d . . . . .
H4A H 1.028023 -0.187337 0.701938 0.037 Uiso 1 1 calc GR . . . .
H4B H 0.805504 -0.139269 0.721491 0.037 Uiso 1 1 calc GR . . . .
H4C H 0.947578 -0.281040 0.811435 0.037 Uiso 1 1 calc GR . . . .
C5 C 0.7321(3) 0.4184(3) 0.96886(16) 0.0244(4) Uani 1 1 d . . . . .
H5A H 0.649554 0.515034 0.918371 0.037 Uiso 1 1 calc GR . . . .
H5B H 0.744319 0.450193 1.046037 0.037 Uiso 1 1 calc GR . . . .
H5C H 0.677448 0.323474 0.975999 0.037 Uiso 1 1 calc GR . . . .
C6 C 0.7158(2) 0.4462(2) 0.44053(15) 0.0180(3) Uani 1 1 d . . . . .
H6 H 0.693534 0.366965 0.394902 0.022 Uiso 1 1 calc R . . . .
C7 C 0.6748(2) 0.6187(2) 0.38305(15) 0.0176(3) Uani 1 1 d . . . . .
C8 C 0.6917(3) 0.7569(2) 0.43532(15) 0.0201(4) Uani 1 1 d . . . . .
H8 H 0.730474 0.739435 0.515008 0.024 Uiso 1 1 calc R . . . .
C9 C 0.6532(3) 0.9174(2) 0.37331(16) 0.0206(4) Uani 1 1 d . . . . .
H9 H 0.665467 1.009237 0.409822 0.025 Uiso 1 1 calc R . . . .
C10 C 0.5963(2) 0.9425(2) 0.25716(15) 0.0184(4) Uani 1 1 d . . . . .
C11 C 0.5765(3) 0.8106(2) 0.20156(15) 0.0194(4) Uani 1 1 d . . . . .
H11 H 0.537611 0.829697 0.121820 0.023 Uiso 1 1 calc R . . . .
C12 C 0.6146(3) 0.6513(2) 0.26476(16) 0.0190(4) Uani 1 1 d . . . . .
H12 H 0.599844 0.560762 0.227643 0.023 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
S1 C1 1.7659(18) . ?
S1 C2 1.7488(18) . ?
S2 C1 1.7445(18) . ?
S2 C3 1.7526(17) . ?
S3 C2 1.7516(18) . ?
S3 C4 1.804(2) . ?
S4 C3 1.7511(18) . ?
S4 C5 1.8144(19) . ?
O1 N1 1.230(2) . ?
O2 N1 1.235(2) . ?
N1 C10 1.459(2) . ?
C1 C6 1.358(2) . ?
C2 C3 1.344(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6 0.9500 . ?
C6 C7 1.448(2) . ?
C7 C8 1.409(3) . ?
C7 C12 1.413(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.382(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.386(3) . ?
C10 C11 1.391(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.380(3) . ?
C12 H12 0.9500 . ?

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 S1 C1 96.90(8) . . ?
C1 S2 C3 97.04(8) . . ?
C2 S3 C4 102.16(9) . . ?
C3 S4 C5 100.08(9) . . ?
O1 N1 O2 122.97(15) . . ?
O1 N1 C10 118.42(15) . . ?
O2 N1 C10 118.60(15) . . ?
S2 C1 S1 112.53(10) . . ?
C6 C1 S1 119.62(14) . . ?
C6 C1 S2 127.85(14) . . ?
S1 C2 S3 121.48(10) . . ?
C3 C2 S1 116.52(14) . . ?
C3 C2 S3 121.92(15) . . ?
S4 C3 S2 117.82(10) . . ?
C2 C3 S2 116.97(14) . . ?
C2 C3 S4 125.20(14) . . ?
S3 C4 H4A 109.5 . . ?
S3 C4 H4B 109.5 . . ?
S3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
S4 C5 H5A 109.5 . . ?
S4 C5 H5B 109.5 . . ?
S4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C1 C6 H6 115.8 . . ?
C1 C6 C7 128.47(17) . . ?
C7 C6 H6 115.8 . . ?
C8 C7 C6 125.23(16) . . ?
C8 C7 C12 117.23(16) . . ?
C12 C7 C6 117.53(16) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 C7 121.49(17) . . ?
C9 C8 H8 119.3 . . ?
C8 C9 H9 120.5 . . ?
C8 C9 C10 119.09(17) . . ?
C10 C9 H9 120.5 . . ?
C9 C10 N1 118.90(16) . . ?
C9 C10 C11 121.71(16) . . ?
C11 C10 N1 119.40(16) . . ?
C10 C11 H11 120.7 . . ?
C12 C11 C10 118.54(16) . . ?
C12 C11 H11 120.7 . . ?
C7 C12 H12 119.0 . . ?
C11 C12 C7 121.94(17) . . ?
C11 C12 H12 119.0 . . ?

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 C6 C7 -177.63(14) . . . . ?
S1 C2 C3 S2 1.2(2) . . . . ?
S1 C2 C3 S4 179.90(10) . . . . ?
S2 C1 C6 C7 2.6(3) . . . . ?
S3 C2 C3 S2 -175.50(9) . . . . ?
S3 C2 C3 S4 3.2(2) . . . . ?
O1 N1 C10 C9 -174.25(17) . . . . ?
O1 N1 C10 C11 6.2(2) . . . . ?
O2 N1 C10 C9 4.4(2) . . . . ?
O2 N1 C10 C11 -175.12(16) . . . . ?
N1 C10 C11 C12 179.65(16) . . . . ?
C1 S1 C2 S3 174.91(11) . . . . ?
C1 S1 C2 C3 -1.85(16) . . . . ?
C1 S2 C3 S4 -178.71(10) . . . . ?
C1 S2 C3 C2 0.05(16) . . . . ?
C1 C6 C7 C8 -2.2(3) . . . . ?
C1 C6 C7 C12 177.22(17) . . . . ?
C2 S1 C1 S2 1.79(11) . . . . ?
C2 S1 C1 C6 -178.04(15) . . . . ?
C3 S2 C1 S1 -1.27(11) . . . . ?
C3 S2 C1 C6 178.54(17) . . . . ?
C4 S3 C2 S1 4.78(14) . . . . ?
C4 S3 C2 C3 -178.63(16) . . . . ?
C5 S4 C3 S2 84.70(12) . . . . ?
C5 S4 C3 C2 -93.95(18) . . . . ?
C6 C7 C8 C9 178.66(17) . . . . ?
C6 C7 C12 C11 -178.37(16) . . . . ?
C7 C8 C9 C10 0.1(3) . . . . ?
C8 C7 C12 C11 1.1(3) . . . . ?
C8 C9 C10 N1 -179.33(16) . . . . ?
C8 C9 C10 C11 0.2(3) . . . . ?
C9 C10 C11 C12 0.1(3) . . . . ?
C10 C11 C12 C7 -0.8(3) . . . . ?
C12 C7 C8 C9 -0.7(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.325
_oxdiff_exptl_absorpt_empirical_full_min 0.746
