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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_3880
_database_code_depnum_ccdc_archive 'CCDC 2036448'
loop_
_audit_author_name
_audit_author_address
Gao
;Taiyuan University of Technology
China
;
_audit_update_record             
;
2020-10-10 deposited with the CCDC.	2021-01-18 downloaded from the CCDC.
;
_audit_creation_date             2020-09-18
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C29 H22 Cl N O2 S2'
_chemical_formula_sum            'C29 H22 Cl N O2 S2'
_chemical_formula_weight         516.05
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 H1 N1 O1 S1'
_chemical_oxdiff_usercomment     CHOS
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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z'

_cell_length_a                   8.0048(3)
_cell_length_b                   11.7155(5)
_cell_length_c                   13.6559(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.414(3)
_cell_angle_gamma                90.00
_cell_volume                     1279.52(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2783
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.9780
_cell_measurement_theta_min      6.3100
_exptl_absorpt_coefficient_mu    3.061
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52352
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear pale colourless'
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0157
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4814
_diffrn_reflns_theta_full        67.07
_diffrn_reflns_theta_max         67.07
_diffrn_reflns_theta_min         3.24
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0793
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9979
_diffrn_measured_fraction_theta_max 0.7350
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -11.00  20.00   1.00    1.00    --    0.00 -57.00 -30.00   31
  2  ω      0.00  25.00   1.00    1.00    --    0.00  57.00  90.00   25
  3  ω    -67.00 -27.00   1.00    1.00    --    0.00 -57.00 -30.00   40
  4  ω     72.00 120.00   1.00    1.00    --   54.00  57.00 -30.00   48
  5  ω     72.00 120.00   1.00    1.00    --   54.00  57.00   0.00   48
  6  ω     34.00  68.00   1.00    1.00    --   54.00  57.00 -30.00   34
  7  ω     73.00 116.00   1.00    1.00    --   54.00  57.00-120.00   43
  8  ω     24.00 108.00   1.00    1.00    --   54.00-125.00-180.00   84
  9  ω     29.00  55.00   1.00    1.00    --   54.00-125.00 -60.00   26
 10  ω     48.00  94.00   1.00    1.00    --  108.00-111.00 -60.00   46
 11  ω     80.00 173.00   1.00    1.00    --  108.00  25.00 120.00   93
 12  ω    117.00 146.00   1.00    1.00    --  108.00 111.00 -90.00   29
 13  ω     75.00 100.00   1.00    1.00    --  108.00  25.00-150.00   25
 14  ω    108.00 133.00   1.00    1.00    --  108.00  25.00-150.00   25
 15  ω    101.00 136.00   1.00    1.00    --  108.00 111.00   0.00   35
 16  ω     37.00  68.00   1.00    1.00    --  108.00-111.00 -90.00   31
 17  ω     50.00 112.00   1.00    1.00    --  108.00-111.00-180.00   62
 18  ω    123.00 166.00   1.00    1.00    --  108.00 111.00  90.00   43
 19  ω    153.00 178.00   1.00    1.00    --  108.00  25.00-150.00   25
 20  ω     62.00 130.00   1.00    1.00    --  108.00 -63.00 -60.00   68
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1546861000
_diffrn_orient_matrix_UB_12      -0.0508952000
_diffrn_orient_matrix_UB_13      0.0473267000
_diffrn_orient_matrix_UB_21      0.0315005000
_diffrn_orient_matrix_UB_22      -0.1149723000
_diffrn_orient_matrix_UB_23      -0.0506642000
_diffrn_orient_matrix_UB_31      0.1107132000
_diffrn_orient_matrix_UB_32      -0.0385258000
_diffrn_orient_matrix_UB_33      0.0889811000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3365
_reflns_number_total             3484
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.226
_refine_diff_density_min         -0.200
_refine_diff_density_rms         0.034
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.001(13)
_refine_ls_extinction_coef       0.0025(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         3484
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0324
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0590P)²+0.0797P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0880
_refine_ls_wR_factor_ref         0.0896
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C18(H18), C19(H19), C21(H21), C22(H22), C24(H24), C25(H25),
  C27(H27), C28(H28)
2.b Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8244(4) 0.5856(3) 0.3465(2) 0.0545(7) Uani 1 1 d . . .
H1 H 0.7585 0.6462 0.3659 0.065 Uiso 1 1 calc R . .
C2 C 0.8489(4) 0.5683(4) 0.2489(2) 0.0680(9) Uani 1 1 d . . .
H2 H 0.7975 0.6161 0.2024 0.082 Uiso 1 1 calc R . .
C3 C 0.9492(4) 0.4806(4) 0.2194(2) 0.0729(11) Uani 1 1 d . . .
H3 H 0.9671 0.4702 0.1532 0.087 Uiso 1 1 calc R . .
C4 C 1.0224(5) 0.4087(4) 0.2870(3) 0.0727(10) Uani 1 1 d . . .
H4 H 1.0893 0.3490 0.2667 0.087 Uiso 1 1 calc R . .
C5 C 0.9976(4) 0.4242(3) 0.3856(2) 0.0602(8) Uani 1 1 d . . .
H5 H 1.0480 0.3750 0.4314 0.072 Uiso 1 1 calc R . .
C6 C 0.8975(3) 0.5131(3) 0.41672(18) 0.0452(6) Uani 1 1 d . . .
C7 C 0.8831(3) 0.5353(2) 0.52195(19) 0.0441(6) Uani 1 1 d . . .
C8 C 1.0090(3) 0.5404(3) 0.5911(2) 0.0504(7) Uani 1 1 d . . .
H8 H 1.1199 0.5209 0.5821 0.061 Uiso 1 1 calc R . .
C9 C 0.9433(3) 0.5805(3) 0.67999(19) 0.0459(6) Uani 1 1 d . . .
C10 C 1.0714(3) 0.4852(3) 0.85224(18) 0.0467(6) Uani 1 1 d . . .
C11 C 0.9830(4) 0.3876(3) 0.8269(2) 0.0550(7) Uani 1 1 d . . .
H11 H 0.9172 0.3858 0.7691 0.066 Uiso 1 1 calc R . .
C12 C 0.9918(4) 0.2933(3) 0.8863(2) 0.0647(8) Uani 1 1 d . . .
H12 H 0.9307 0.2284 0.8689 0.078 Uiso 1 1 calc R . .
C13 C 1.0908(4) 0.2936(4) 0.9722(2) 0.0686(9) Uani 1 1 d . . .
H13 H 1.0969 0.2293 1.0122 0.082 Uiso 1 1 calc R . .
C14 C 1.1791(4) 0.3900(4) 0.9972(2) 0.0682(9) Uani 1 1 d . . .
H14 H 1.2463 0.3907 1.0544 0.082 Uiso 1 1 calc R . .
C15 C 1.1706(4) 0.4858(3) 0.9394(2) 0.0579(8) Uani 1 1 d . . .
H15 H 1.2304 0.5509 0.9579 0.069 Uiso 1 1 calc R . .
C16 C 0.7769(3) 0.6003(2) 0.66474(17) 0.0405(5) Uani 1 1 d . . .
C17 C 0.6588(3) 0.6515(2) 0.73250(18) 0.0414(5) Uani 1 1 d . . .
C18 C 0.6559(3) 0.6115(3) 0.82829(19) 0.0485(6) Uani 1 1 d . . .
H18 H 0.7205 0.5487 0.8474 0.058 Uiso 1 1 calc R . .
C19 C 0.5573(4) 0.6647(3) 0.8950(2) 0.0562(7) Uani 1 1 d . . .
H19 H 0.5556 0.6385 0.9592 0.067 Uiso 1 1 calc R . .
C20 C 0.4612(3) 0.7572(3) 0.8657(2) 0.0549(7) Uani 1 1 d . . .
C21 C 0.4585(4) 0.7975(3) 0.7714(2) 0.0536(7) Uani 1 1 d . . .
H21 H 0.3909 0.8589 0.7525 0.064 Uiso 1 1 calc R . .
C22 C 0.5597(3) 0.7441(2) 0.7046(2) 0.0472(6) Uani 1 1 d . . .
H22 H 0.5609 0.7708 0.6405 0.057 Uiso 1 1 calc R . .
C23 C 0.5641(3) 0.3847(2) 0.61881(18) 0.0412(5) Uani 1 1 d . . .
C24 C 0.4773(3) 0.3857(3) 0.70496(19) 0.0479(6) Uani 1 1 d . . .
H24 H 0.4100 0.4473 0.7203 0.057 Uiso 1 1 calc R . .
C25 C 0.4934(4) 0.2933(3) 0.7671(2) 0.0539(7) Uani 1 1 d . . .
H25 H 0.4372 0.2937 0.8253 0.065 Uiso 1 1 calc R . .
C26 C 0.5911(4) 0.1999(3) 0.7451(2) 0.0519(7) Uani 1 1 d . . .
C27 C 0.6770(4) 0.2017(3) 0.6578(2) 0.0572(7) Uani 1 1 d . . .
H27 H 0.7444 0.1401 0.6424 0.069 Uiso 1 1 calc R . .
C28 C 0.6635(4) 0.2929(3) 0.5945(2) 0.0511(6) Uani 1 1 d . . .
H28 H 0.7201 0.2929 0.5364 0.061 Uiso 1 1 calc R . .
C29 C 0.6052(5) 0.0984(3) 0.8119(3) 0.0752(10) Uani 1 1 d . . .
H29A H 0.4954 0.0719 0.8261 0.113 Uiso 1 1 calc R . .
H29B H 0.6642 0.1198 0.8718 0.113 Uiso 1 1 calc R . .
H29C H 0.6652 0.0386 0.7805 0.113 Uiso 1 1 calc R . .
Cl1 Cl 0.33968(12) 0.82382(11) 0.95184(7) 0.0859(3) Uani 1 1 d . . .
N1 N 0.7345(2) 0.57344(18) 0.56545(14) 0.0379(4) Uani 1 1 d . . .
O1 O 0.4200(2) 0.57612(18) 0.56955(14) 0.0487(4) Uani 1 1 d . . .
O2 O 0.5545(2) 0.46614(19) 0.44099(12) 0.0521(5) Uani 1 1 d . . .
S1 S 0.55006(7) 0.50320(5) 0.53992(4) 0.03923(15) Uani 1 1 d . . .
S2 S 1.06678(9) 0.61463(7) 0.78527(5) 0.0573(2) Uani 1 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1 0.9300 . ?
C1 C2 1.370(4) . ?
C1 C6 1.391(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.375(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.364(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.381(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.392(4) . ?
C6 C7 1.470(4) . ?
C7 C8 1.353(4) . ?
C7 N1 1.424(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.423(4) . ?
C9 C16 1.359(4) . ?
C9 S2 1.756(3) . ?
C10 C11 1.381(4) . ?
C10 C15 1.403(4) . ?
C10 S2 1.771(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.371(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.388(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.368(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.372(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.478(4) . ?
C16 N1 1.419(3) . ?
C17 C18 1.391(4) . ?
C17 C22 1.387(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.379(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.379(5) . ?
C20 C21 1.371(4) . ?
C20 Cl1 1.742(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.394(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.391(4) . ?
C23 C28 1.386(4) . ?
C23 S1 1.758(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.377(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.386(5) . ?
C26 C27 1.401(5) . ?
C26 C29 1.499(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.376(4) . ?
C28 H28 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
N1 S1 1.713(2) . ?
O1 S1 1.418(2) . ?
O2 S1 1.4209(19) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 H1 119.8 . . ?
C2 C1 C6 120.5(3) . . ?
C6 C1 H1 119.8 . . ?
C1 C2 H2 119.8 . . ?
C1 C2 C3 120.3(3) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.2(3) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.2(3) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.3(3) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C5 118.5(3) . . ?
C1 C6 C7 121.2(3) . . ?
C5 C6 C7 120.1(3) . . ?
C8 C7 C6 127.1(2) . . ?
C8 C7 N1 107.8(2) . . ?
N1 C7 C6 124.4(2) . . ?
C7 C8 H8 125.7 . . ?
C7 C8 C9 108.6(2) . . ?
C9 C8 H8 125.7 . . ?
C8 C9 S2 123.9(2) . . ?
C16 C9 C8 108.7(2) . . ?
C16 C9 S2 126.9(2) . . ?
C11 C10 C15 118.9(3) . . ?
C11 C10 S2 125.5(2) . . ?
C15 C10 S2 115.6(2) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.4(3) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 119.6 . . ?
C11 C12 C13 120.8(3) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 H13 120.6 . . ?
C14 C13 C12 118.9(3) . . ?
C14 C13 H13 120.6 . . ?
C13 C14 H14 119.3 . . ?
C13 C14 C15 121.3(3) . . ?
C15 C14 H14 119.3 . . ?
C10 C15 H15 120.1 . . ?
C14 C15 C10 119.8(3) . . ?
C14 C15 H15 120.1 . . ?
C9 C16 C17 128.5(2) . . ?
C9 C16 N1 107.6(2) . . ?
N1 C16 C17 123.7(2) . . ?
C18 C17 C16 119.2(2) . . ?
C22 C17 C16 121.2(2) . . ?
C22 C17 C18 119.3(3) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.1(3) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 120.3 . . ?
C20 C19 C18 119.4(3) . . ?
C20 C19 H19 120.3 . . ?
C19 C20 Cl1 118.4(2) . . ?
C21 C20 C19 122.0(3) . . ?
C21 C20 Cl1 119.5(3) . . ?
C20 C21 H21 120.9 . . ?
C20 C21 C22 118.2(3) . . ?
C22 C21 H21 120.9 . . ?
C17 C22 C21 120.9(3) . . ?
C17 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C24 C23 S1 119.3(2) . . ?
C28 C23 C24 121.4(3) . . ?
C28 C23 S1 119.3(2) . . ?
C23 C24 H24 120.8 . . ?
C25 C24 C23 118.5(3) . . ?
C25 C24 H24 120.8 . . ?
C24 C25 H25 119.1 . . ?
C24 C25 C26 121.8(3) . . ?
C26 C25 H25 119.1 . . ?
C25 C26 C27 118.3(3) . . ?
C25 C26 C29 121.6(3) . . ?
C27 C26 C29 120.1(3) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 C26 121.2(3) . . ?
C28 C27 H27 119.4 . . ?
C23 C28 H28 120.6 . . ?
C27 C28 C23 118.9(3) . . ?
C27 C28 H28 120.6 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C7 N1 S1 119.50(17) . . ?
C16 N1 C7 107.32(19) . . ?
C16 N1 S1 118.07(16) . . ?
N1 S1 C23 102.84(11) . . ?
O1 S1 C23 109.25(12) . . ?
O1 S1 N1 106.80(11) . . ?
O1 S1 O2 120.21(12) . . ?
O2 S1 C23 109.73(13) . . ?
O2 S1 N1 106.52(11) . . ?
C9 S2 C10 103.09(13) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 1.3(6) . . . . ?
C1 C6 C7 C8 -128.1(3) . . . . ?
C1 C6 C7 N1 41.2(4) . . . . ?
C2 C1 C6 C5 1.0(4) . . . . ?
C2 C1 C6 C7 175.4(3) . . . . ?
C2 C3 C4 C5 -0.6(6) . . . . ?
C3 C4 C5 C6 0.1(6) . . . . ?
C4 C5 C6 C1 -0.3(5) . . . . ?
C4 C5 C6 C7 -174.7(3) . . . . ?
C5 C6 C7 C8 46.2(4) . . . . ?
C5 C6 C7 N1 -144.5(3) . . . . ?
C6 C1 C2 C3 -1.5(5) . . . . ?
C6 C7 C8 C9 171.4(3) . . . . ?
C6 C7 N1 C16 -171.8(3) . . . . ?
C6 C7 N1 S1 50.2(3) . . . . ?
C7 C8 C9 C16 -0.2(3) . . . . ?
C7 C8 C9 S2 -172.9(2) . . . . ?
C7 N1 S1 C23 80.9(2) . . . . ?
C7 N1 S1 O1 -164.16(18) . . . . ?
C7 N1 S1 O2 -34.5(2) . . . . ?
C8 C7 N1 C16 -0.7(3) . . . . ?
C8 C7 N1 S1 -138.7(2) . . . . ?
C8 C9 C16 C17 -174.3(3) . . . . ?
C8 C9 C16 N1 -0.2(3) . . . . ?
C8 C9 S2 C10 -92.2(3) . . . . ?
C9 C16 C17 C18 -48.7(4) . . . . ?
C9 C16 C17 C22 126.5(3) . . . . ?
C9 C16 N1 C7 0.6(3) . . . . ?
C9 C16 N1 S1 139.2(2) . . . . ?
C10 C11 C12 C13 -0.8(5) . . . . ?
C11 C10 C15 C14 0.4(5) . . . . ?
C11 C10 S2 C9 -5.1(3) . . . . ?
C11 C12 C13 C14 0.4(6) . . . . ?
C12 C13 C14 C15 0.4(6) . . . . ?
C13 C14 C15 C10 -0.8(5) . . . . ?
C15 C10 C11 C12 0.3(5) . . . . ?
C15 C10 S2 C9 176.8(2) . . . . ?
C16 C9 S2 C10 96.5(3) . . . . ?
C16 C17 C18 C19 174.3(3) . . . . ?
C16 C17 C22 C21 -174.9(3) . . . . ?
C16 N1 S1 C23 -52.7(2) . . . . ?
C16 N1 S1 O1 62.2(2) . . . . ?
C16 N1 S1 O2 -168.12(19) . . . . ?
C17 C16 N1 C7 175.0(2) . . . . ?
C17 C16 N1 S1 -46.3(3) . . . . ?
C17 C18 C19 C20 0.4(4) . . . . ?
C18 C17 C22 C21 0.4(4) . . . . ?
C18 C19 C20 C21 0.9(5) . . . . ?
C18 C19 C20 Cl1 -179.3(2) . . . . ?
C19 C20 C21 C22 -1.6(4) . . . . ?
C20 C21 C22 C17 0.9(4) . . . . ?
C22 C17 C18 C19 -1.0(4) . . . . ?
C23 C24 C25 C26 -0.9(4) . . . . ?
C24 C23 C28 C27 -0.6(4) . . . . ?
C24 C23 S1 N1 101.7(2) . . . . ?
C24 C23 S1 O1 -11.5(2) . . . . ?
C24 C23 S1 O2 -145.3(2) . . . . ?
C24 C25 C26 C27 1.0(4) . . . . ?
C24 C25 C26 C29 -178.6(3) . . . . ?
C25 C26 C27 C28 -0.9(4) . . . . ?
C26 C27 C28 C23 0.7(4) . . . . ?
C28 C23 C24 C25 0.7(4) . . . . ?
C28 C23 S1 N1 -77.4(2) . . . . ?
C28 C23 S1 O1 169.4(2) . . . . ?
C28 C23 S1 O2 35.7(2) . . . . ?
C29 C26 C27 C28 178.8(3) . . . . ?
Cl1 C20 C21 C22 178.6(2) . . . . ?
N1 C7 C8 C9 0.6(3) . . . . ?
N1 C16 C17 C18 138.0(3) . . . . ?
N1 C16 C17 C22 -46.7(4) . . . . ?
S1 C23 C24 C25 -178.3(2) . . . . ?
S1 C23 C28 C27 178.4(2) . . . . ?
S2 C9 C16 C17 -2.0(4) . . . . ?
S2 C9 C16 N1 172.1(2) . . . . ?
S2 C10 C11 C12 -177.7(3) . . . . ?
S2 C10 C15 C14 178.7(3) . . . . ?

_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.880
_oxdiff_exptl_absorpt_empirical_full_min 0.584

####################################################################### 
# 
# 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_mo_200612b_0m
_database_code_depnum_ccdc_archive 'CCDC 2036449'
loop_
_audit_author_name
_audit_author_address
Gao
;Taiyuan University of Technology
China
;
_audit_update_record             
;
2020-10-10 deposited with the CCDC.	2021-01-18 downloaded from the CCDC.
;
_audit_creation_date             2020-06-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H27 N O2 S2'
_chemical_formula_sum            'C30 H27 N O2 S2'
_chemical_formula_weight         497.64
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   9.9298(7)
_cell_length_b                   11.0745(7)
_cell_length_c                   13.1127(9)
_cell_angle_alpha                70.550(2)
_cell_angle_beta                 77.681(2)
_cell_angle_gamma                76.720(2)
_cell_volume                     1308.52(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9899
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      30.94
_cell_measurement_theta_min      3.15
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.231
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.5944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0941 before and 0.0690 after correction.
The Ratio of minimum to maximum transmission is 0.7966.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             524
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16878
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         3.150
_diffrn_ambient_temperature      298.1
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3728
_reflns_number_total             4539
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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    ?
_refine_diff_density_max         0.348
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         4539
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0654
_refine_ls_restrained_S_all      1.103
_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)+(0.0223P)²+1.7679P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1336
_refine_ls_wR_factor_ref         0.1486
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C008(H008)
2.b Secondary CH2 refined with riding coordinates:
 C00C(H00A,H00B)
2.c Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00F(H00F), C00G(H00G), C00H(H00H), C00J(H00J), C00K(H00K),
 C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P), C00R(H00R),
 C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W), C00Y(H00Y), C00Z(H00Z)
2.d Idealised Me refined as rotating group:
 C00S(H00C,H00D,H00I), C00X(H00Q,H00S,H00X)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S001 S 0.29723(8) 0.11793(7) 0.37471(6) 0.0445(2) Uani 1 1 d . . . . .
S02 S 0.33879(9) 0.59033(8) 0.36910(7) 0.0588(3) Uani 1 1 d . . . . .
O003 O 0.4039(2) 0.00477(19) 0.39707(19) 0.0550(6) Uani 1 1 d . . . . .
O004 O 0.2096(2) 0.1337(2) 0.29642(19) 0.0604(6) Uani 1 1 d . . . . .
N005 N 0.3819(2) 0.2426(2) 0.33178(19) 0.0399(5) Uani 1 1 d . . . . .
C006 C 0.3093(3) 0.3703(3) 0.3310(2) 0.0399(6) Uani 1 1 d . . . . .
C007 C 0.1721(3) 0.4228(3) 0.2937(3) 0.0467(7) Uani 1 1 d . . . . .
C008 C 0.5258(3) 0.2259(3) 0.3578(2) 0.0442(6) Uani 1 1 d . . . . .
H008 H 0.5442 0.1451 0.4171 0.053 Uiso 1 1 calc R . . . .
C009 C 0.1898(3) 0.1295(2) 0.4969(2) 0.0428(6) Uani 1 1 d . . . . .
C00A C 0.6364(3) 0.2233(3) 0.2588(3) 0.0455(7) Uani 1 1 d . . . . .
C00B C 0.3862(3) 0.4295(3) 0.3656(2) 0.0461(7) Uani 1 1 d . . . . .
C00C C 0.5189(3) 0.3434(3) 0.3984(3) 0.0535(8) Uani 1 1 d . . . . .
H00A H 0.5159 0.3167 0.4771 0.064 Uiso 1 1 calc R . . . .
H00B H 0.5987 0.3866 0.3635 0.064 Uiso 1 1 calc R . . . .
C00D C 0.4545(3) 0.6711(3) 0.2573(3) 0.0492(7) Uani 1 1 d . . . . .
C00E C 0.2487(3) 0.1303(3) 0.5830(3) 0.0545(8) Uani 1 1 d . . . . .
H00E H 0.3449 0.1244 0.5766 0.065 Uiso 1 1 calc R . . . .
C00F C 0.0471(3) 0.1367(3) 0.5078(3) 0.0567(8) Uani 1 1 d . . . . .
H00F H 0.0070 0.1368 0.4498 0.068 Uiso 1 1 calc R . . . .
C00G C 0.5191(4) 0.6235(3) 0.1704(3) 0.0589(8) Uani 1 1 d . . . . .
H00G H 0.5057 0.5434 0.1696 0.071 Uiso 1 1 calc R . . . .
C00H C 0.4752(4) 0.7913(3) 0.2562(3) 0.0611(9) Uani 1 1 d . . . . .
H00H H 0.4331 0.8242 0.3141 0.073 Uiso 1 1 calc R . . . .
C00I C 0.0192(4) 0.1456(3) 0.6919(3) 0.0597(9) Uani 1 1 d . . . . .
C00J C -0.0357(3) 0.1436(3) 0.6050(3) 0.0648(9) Uani 1 1 d . . . . .
H00J H -0.1316 0.1471 0.6119 0.078 Uiso 1 1 calc R . . . .
C00K C 0.1629(4) 0.1399(4) 0.6785(3) 0.0645(9) Uani 1 1 d . . . . .
H00K H 0.2024 0.1425 0.7357 0.077 Uiso 1 1 calc R . . . .
C00L C 0.6035(4) 0.6956(4) 0.0851(3) 0.0706(10) Uani 1 1 d . . . . .
H00L H 0.6473 0.6620 0.0278 0.085 Uiso 1 1 calc R . . . .
C00M C 0.7748(3) 0.2065(4) 0.2713(3) 0.0655(9) Uani 1 1 d . . . . .
H00M H 0.7967 0.1972 0.3393 0.079 Uiso 1 1 calc R . . . .
C00N C 0.0571(4) 0.4560(4) 0.3647(4) 0.0715(10) Uani 1 1 d . . . . .
H00N H 0.0665 0.4421 0.4370 0.086 Uiso 1 1 calc R . . . .
C00O C 0.5584(4) 0.8617(4) 0.1685(4) 0.0723(10) Uani 1 1 d . . . . .
H00O H 0.5698 0.9430 0.1679 0.087 Uiso 1 1 calc R . . . .
C00P C 0.6067(4) 0.2346(4) 0.1585(3) 0.0701(10) Uani 1 1 d . . . . .
H00P H 0.5144 0.2441 0.1487 0.084 Uiso 1 1 calc R . . . .
C00Q C 0.6255(4) 0.8153(4) 0.0816(3) 0.0731(11) Uani 1 1 d . . . . .
C00R C 0.1566(5) 0.4430(4) 0.1885(3) 0.0841(12) Uani 1 1 d . . . . .
H00R H 0.2324 0.4191 0.1394 0.101 Uiso 1 1 calc R . . . .
C00S C -0.0721(5) 0.1550(5) 0.7975(3) 0.0910(14) Uani 1 1 d . . . . .
H00C H -0.0953 0.2442 0.7971 0.136 Uiso 1 1 calc GR . . . .
H00D H -0.0229 0.1044 0.8577 0.136 Uiso 1 1 calc GR . . . .
H00I H -0.1564 0.1224 0.8048 0.136 Uiso 1 1 calc GR . . . .
C00T C 0.8814(4) 0.2034(4) 0.1843(4) 0.0803(12) Uani 1 1 d . . . . .
H00T H 0.9740 0.1924 0.1939 0.096 Uiso 1 1 calc R . . . .
C00U C 0.8501(4) 0.2163(5) 0.0850(4) 0.0891(13) Uani 1 1 d . . . . .
H00U H 0.9213 0.2146 0.0263 0.107 Uiso 1 1 calc R . . . .
C00V C 0.7137(5) 0.2318(6) 0.0714(4) 0.0978(15) Uani 1 1 d . . . . .
H00V H 0.6926 0.2405 0.0032 0.117 Uiso 1 1 calc R . . . .
C00W C -0.0710(5) 0.5091(5) 0.3316(6) 0.1065(18) Uani 1 1 d . . . . .
H00W H -0.1476 0.5304 0.3812 0.128 Uiso 1 1 calc R . . . .
C00X C 0.7201(5) 0.8931(6) -0.0115(4) 0.1178(19) Uani 1 1 d . . . . .
H00Q H 0.7992 0.9008 0.0157 0.177 Uiso 1 1 calc GR . . . .
H00S H 0.6691 0.9782 -0.0423 0.177 Uiso 1 1 calc GR . . . .
H00X H 0.7519 0.8497 -0.0668 0.177 Uiso 1 1 calc GR . . . .
C00Y C -0.0852(7) 0.5301(5) 0.2285(8) 0.122(2) Uani 1 1 d . . . . .
H00Y H -0.1725 0.5659 0.2064 0.147 Uiso 1 1 calc R . . . .
C00Z C 0.0259(8) 0.5000(6) 0.1540(5) 0.122(2) Uani 1 1 d . . . . .
H00Z H 0.0150 0.5171 0.0816 0.146 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
S001 O003 1.434(2) . ?
S001 O004 1.426(2) . ?
S001 N005 1.657(2) . ?
S001 C009 1.751(3) . ?
S02 C00B 1.748(3) . ?
S02 C00D 1.775(3) . ?
N005 C006 1.430(3) . ?
N005 C008 1.496(3) . ?
C006 C007 1.471(4) . ?
C006 C00B 1.339(4) . ?
C007 C00N 1.374(5) . ?
C007 C00R 1.358(5) . ?
C008 C00A 1.516(4) . ?
C008 C00C 1.544(4) . ?
C009 C00E 1.381(4) . ?
C009 C00F 1.380(4) . ?
C00A C00M 1.381(4) . ?
C00A C00P 1.367(5) . ?
C00B C00C 1.491(4) . ?
C00D C00G 1.386(4) . ?
C00D C00H 1.386(4) . ?
C00E C00K 1.377(5) . ?
C00F C00J 1.377(5) . ?
C00G C00L 1.380(5) . ?
C00H C00O 1.381(5) . ?
C00I C00J 1.373(5) . ?
C00I C00K 1.389(5) . ?
C00I C00S 1.506(5) . ?
C00L C00Q 1.376(6) . ?
C00M C00T 1.385(5) . ?
C00N C00W 1.368(6) . ?
C00O C00Q 1.385(6) . ?
C00P C00V 1.388(5) . ?
C00Q C00X 1.515(6) . ?
C00R C00Z 1.404(7) . ?
C00T C00U 1.356(6) . ?
C00U C00V 1.368(6) . ?
C00W C00Y 1.327(9) . ?
C00Y C00Z 1.368(9) . ?

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
O003 S001 N005 105.05(12) . . ?
O003 S001 C009 109.63(13) . . ?
O004 S001 O003 118.93(14) . . ?
O004 S001 N005 108.22(13) . . ?
O004 S001 C009 108.12(14) . . ?
N005 S001 C009 106.16(12) . . ?
C00B S02 C00D 102.31(14) . . ?
C006 N005 S001 120.78(18) . . ?
C006 N005 C008 108.9(2) . . ?
C008 N005 S001 120.35(18) . . ?
N005 C006 C007 122.0(2) . . ?
C00B C006 N005 109.9(2) . . ?
C00B C006 C007 128.1(3) . . ?
C00N C007 C006 120.1(3) . . ?
C00R C007 C006 121.2(3) . . ?
C00R C007 C00N 118.6(3) . . ?
N005 C008 C00A 111.6(2) . . ?
N005 C008 C00C 103.7(2) . . ?
C00A C008 C00C 112.6(2) . . ?
C00E C009 S001 119.7(2) . . ?
C00F C009 S001 120.4(2) . . ?
C00F C009 C00E 120.0(3) . . ?
C00M C00A C008 118.0(3) . . ?
C00P C00A C008 123.6(3) . . ?
C00P C00A C00M 118.5(3) . . ?
C006 C00B S02 124.1(2) . . ?
C006 C00B C00C 112.2(3) . . ?
C00C C00B S02 123.7(2) . . ?
C00B C00C C008 103.4(2) . . ?
C00G C00D S02 123.7(2) . . ?
C00G C00D C00H 119.2(3) . . ?
C00H C00D S02 117.1(2) . . ?
C00K C00E C009 119.0(3) . . ?
C00J C00F C009 119.7(3) . . ?
C00L C00G C00D 119.5(3) . . ?
C00O C00H C00D 119.7(3) . . ?
C00J C00I C00K 117.4(3) . . ?
C00J C00I C00S 121.6(3) . . ?
C00K C00I C00S 121.0(4) . . ?
C00I C00J C00F 121.9(3) . . ?
C00E C00K C00I 122.1(3) . . ?
C00Q C00L C00G 122.6(4) . . ?
C00A C00M C00T 121.1(4) . . ?
C00W C00N C007 121.6(5) . . ?
C00H C00O C00Q 122.1(4) . . ?
C00A C00P C00V 120.3(4) . . ?
C00L C00Q C00O 116.9(4) . . ?
C00L C00Q C00X 122.3(5) . . ?
C00O C00Q C00X 120.8(4) . . ?
C007 C00R C00Z 119.8(5) . . ?
C00U C00T C00M 119.7(4) . . ?
C00T C00U C00V 120.0(4) . . ?
C00U C00V C00P 120.4(4) . . ?
C00Y C00W C00N 119.6(5) . . ?
C00W C00Y C00Z 121.3(5) . . ?
C00Y C00Z C00R 119.1(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
