# 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. 
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data_mo_d8v17087_0m
_database_code_depnum_ccdc_archive 'CCDC 2048880'
loop_
_audit_author_name
_audit_author_address
'Xuebing Leng'
;Shanghai Institute of Organic Chemistry
China
;
_audit_update_record             
;
2020-12-07 deposited with the CCDC.	2021-04-27 downloaded from the CCDC.
;
_audit_creation_date             2017-06-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H22 N2 O2 S'
_chemical_formula_sum            'C22 H22 N2 O2 S'
_chemical_formula_weight         378.47
_chemical_absolute_configuration rmad
_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           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   9.4904(7)
_cell_length_b                   9.8661(7)
_cell_length_c                   12.9696(9)
_cell_angle_alpha                71.155(2)
_cell_angle_beta                 70.007(2)
_cell_angle_gamma                61.631(2)
_cell_volume                     985.04(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9916
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      30.317
_cell_measurement_theta_min      2.392
_shelx_estimated_absorpt_T_max   0.956
_shelx_estimated_absorpt_T_min   0.942
_exptl_absorpt_coefficient_mu    0.183
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6793
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1232 before and 0.0760 after correction. The Ratio of minimum to maximum transmission is 0.9105. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_av_unetI/netI     0.0543
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            24092
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.504
_diffrn_ambient_temperature      300.88
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.994
_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         0.983
_reflns_Friedel_fraction_full    0.978
_reflns_Friedel_fraction_max     0.977
_reflns_number_gt                6576
_reflns_number_total             7641
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.418
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details 
;
 Flack x determined using 2736 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.05(3)
_refine_ls_extinction_coef       0.21(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         7641
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0764
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1501P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1843
_refine_ls_wR_factor_ref         0.2003
_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:
 C3(H3), C25(H25)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C4(H4A,H4B), C23(H23A,H23B), C26(H26A,H26B)
2.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C7(H7), C8(H8), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15),
 C17(H17), C18(H18), C20(H20), C21(H21), C27(H27), C29(H29), C30(H30), C33(H33),
  C34(H34), C35(H35), C36(H36), C37(H37), C39(H39), C40(H40), C42(H42), C43(H43)
2.d X=CH2 refined with riding coordinates:
 C6(H6A,H6B), C28(H28A,H28B)
2.e Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C44(H44A,H44B,H44C)
;
_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 0.73489(16) 0.58803(16) 0.49842(11) 0.0587(4) Uani 1 1 d . . . . .
O1 O 0.8359(6) 0.5934(6) 0.5553(4) 0.0773(13) Uani 1 1 d . . . . .
O2 O 0.5744(6) 0.5939(7) 0.5559(4) 0.0782(14) Uani 1 1 d . . . . .
N1 N 0.7071(5) 0.7391(6) 0.3961(4) 0.0535(11) Uani 1 1 d . . . . .
N2 N 0.6007(7) 1.0166(6) 0.2122(5) 0.0677(14) Uani 1 1 d . . . . .
C1 C 0.5967(6) 0.7668(7) 0.3268(5) 0.0526(12) Uani 1 1 d . . . . .
H1A H 0.484042 0.833509 0.356947 0.063 Uiso 1 1 calc R . . . .
H1B H 0.600985 0.668573 0.322475 0.063 Uiso 1 1 calc R . . . .
C2 C 0.6642(7) 0.8483(6) 0.2122(5) 0.0526(12) Uani 1 1 d . . . . .
C3 C 0.8508(6) 0.7746(6) 0.2073(5) 0.0517(12) Uani 1 1 d . . . . .
H3 H 0.896769 0.665736 0.198209 0.062 Uiso 1 1 calc R . . . .
C4 C 0.8496(8) 0.7727(7) 0.3243(5) 0.0591(13) Uani 1 1 d . . . . .
H4A H 0.950635 0.691918 0.345335 0.071 Uiso 1 1 calc R . . . .
H4B H 0.837567 0.873491 0.330026 0.071 Uiso 1 1 calc R . . . .
C5 C 0.9499(8) 0.8559(8) 0.1164(6) 0.0681(16) Uani 1 1 d . . . . .
H5 H 0.906126 0.964848 0.104847 0.082 Uiso 1 1 calc R . . . .
C6 C 1.0899(11) 0.7873(11) 0.0535(8) 0.088(2) Uani 1 1 d . . . . .
H6A H 1.137910 0.678430 0.062313 0.106 Uiso 1 1 calc R . . . .
H6B H 1.143154 0.846421 -0.000955 0.106 Uiso 1 1 calc R . . . .
C7 C 0.5333(9) 1.0912(8) 0.1308(7) 0.0777(19) Uani 1 1 d . . . . .
H7 H 0.486587 1.200329 0.112597 0.093 Uiso 1 1 calc R . . . .
C8 C 0.5345(9) 0.9938(8) 0.0680(6) 0.0737(18) Uani 1 1 d . . . . .
H8 H 0.488513 1.029393 0.006334 0.088 Uiso 1 1 calc R . . . .
C9 C 0.6136(6) 0.8421(6) 0.1139(5) 0.0514(12) Uani 1 1 d . . . . .
C10 C 0.6344(6) 0.7043(7) 0.0814(4) 0.0520(12) Uani 1 1 d . . . . .
C11 C 0.5534(9) 0.7234(9) 0.0035(6) 0.0704(17) Uani 1 1 d . . . . .
H11 H 0.485392 0.824071 -0.026119 0.085 Uiso 1 1 calc R . . . .
C12 C 0.5710(10) 0.5963(12) -0.0315(6) 0.082(2) Uani 1 1 d . . . . .
H12 H 0.515224 0.612615 -0.084017 0.098 Uiso 1 1 calc R . . . .
C13 C 0.6704(10) 0.4467(10) 0.0110(6) 0.0750(19) Uani 1 1 d . . . . .
H13 H 0.683032 0.361225 -0.012632 0.090 Uiso 1 1 calc R . . . .
C14 C 0.7506(8) 0.4247(8) 0.0886(5) 0.0621(15) Uani 1 1 d . . . . .
H14 H 0.817728 0.323322 0.117860 0.074 Uiso 1 1 calc R . . . .
C15 C 0.7344(7) 0.5494(7) 0.1245(4) 0.0516(12) Uani 1 1 d . . . . .
H15 H 0.789883 0.531208 0.177713 0.062 Uiso 1 1 calc R . . . .
C16 C 0.8446(6) 0.4201(6) 0.4365(4) 0.0495(11) Uani 1 1 d . . . . .
C17 C 1.0138(7) 0.3635(8) 0.4020(6) 0.0603(14) Uani 1 1 d . . . . .
H17 H 1.070495 0.406417 0.418323 0.072 Uiso 1 1 calc R . . . .
C18 C 1.0972(7) 0.2442(8) 0.3439(7) 0.0680(17) Uani 1 1 d . . . . .
H18 H 1.211090 0.206876 0.321441 0.082 Uiso 1 1 calc R . . . .
C19 C 1.0181(7) 0.1751(7) 0.3164(5) 0.0571(14) Uani 1 1 d . . . . .
C20 C 0.8475(7) 0.2322(7) 0.3568(6) 0.0598(14) Uani 1 1 d . . . . .
H20 H 0.790485 0.186839 0.343722 0.072 Uiso 1 1 calc R . . . .
C21 C 0.7606(7) 0.3534(7) 0.4153(5) 0.0561(13) Uani 1 1 d . . . . .
H21 H 0.646971 0.389622 0.440182 0.067 Uiso 1 1 calc R . . . .
C22 C 1.1114(10) 0.0479(10) 0.2510(8) 0.084(2) Uani 1 1 d . . . . .
H22A H 1.226522 0.024346 0.233284 0.126 Uiso 1 1 calc GR . . . .
H22B H 1.074539 0.081200 0.183034 0.126 Uiso 1 1 calc GR . . . .
H22C H 1.093632 -0.044266 0.294243 0.126 Uiso 1 1 calc GR . . . .
S2 S 0.27034(16) 0.40281(15) 0.91873(11) 0.0569(4) Uani 1 1 d . . . . .
O3 O 0.4316(6) 0.3932(6) 0.8999(5) 0.0787(14) Uani 1 1 d . . . . .
O4 O 0.1688(7) 0.3959(6) 1.0286(4) 0.0753(13) Uani 1 1 d . . . . .
N3 N 0.2959(6) 0.2552(5) 0.8734(4) 0.0569(11) Uani 1 1 d . . . . .
N4 N 0.3993(8) -0.0196(6) 0.7719(6) 0.0776(17) Uani 1 1 d . . . . .
C23 C 0.4055(7) 0.2282(7) 0.7621(5) 0.0578(13) Uani 1 1 d . . . . .
H23A H 0.517987 0.159685 0.768370 0.069 Uiso 1 1 calc R . . . .
H23B H 0.402813 0.326613 0.712474 0.069 Uiso 1 1 calc R . . . .
C24 C 0.3360(7) 0.1508(6) 0.7194(6) 0.0578(13) Uani 1 1 d . . . . .
C25 C 0.1500(7) 0.2247(6) 0.7711(5) 0.0542(12) Uani 1 1 d . . . . .
H25 H 0.104398 0.333616 0.731319 0.065 Uiso 1 1 calc R . . . .
C26 C 0.1491(9) 0.2267(7) 0.8892(5) 0.0614(14) Uani 1 1 d . . . . .
H26A H 0.049488 0.309858 0.919732 0.074 Uiso 1 1 calc R . . . .
H26B H 0.157335 0.127052 0.938975 0.074 Uiso 1 1 calc R . . . .
C27 C 0.0505(10) 0.1458(10) 0.7714(7) 0.0772(19) Uani 1 1 d . . . . .
H27 H 0.097169 0.036594 0.784534 0.093 Uiso 1 1 calc R . . . .
C28 C -0.0963(13) 0.2179(14) 0.7546(10) 0.107(3) Uani 1 1 d . . . . .
H28A H -0.146698 0.327043 0.741181 0.129 Uiso 1 1 calc R . . . .
H28B H -0.151879 0.160864 0.755925 0.129 Uiso 1 1 calc R . . . .
C29 C 0.4714(11) -0.0930(8) 0.6913(9) 0.091(3) Uani 1 1 d . . . . .
H29 H 0.520600 -0.202074 0.702339 0.109 Uiso 1 1 calc R . . . .
C30 C 0.4712(10) 0.0048(9) 0.5822(8) 0.083(2) Uani 1 1 d . . . . .
H30 H 0.519455 -0.030426 0.514801 0.100 Uiso 1 1 calc R . . . .
C31 C 0.3888(7) 0.1578(7) 0.5933(6) 0.0602(14) Uani 1 1 d . . . . .
C32 C 0.3618(6) 0.2968(7) 0.5050(5) 0.0549(13) Uani 1 1 d . . . . .
C33 C 0.4274(7) 0.2796(10) 0.3929(6) 0.0694(18) Uani 1 1 d . . . . .
H33 H 0.486274 0.179388 0.376394 0.083 Uiso 1 1 calc R . . . .
C34 C 0.4059(9) 0.4099(12) 0.3060(6) 0.083(2) Uani 1 1 d . . . . .
H34 H 0.449530 0.395942 0.232221 0.099 Uiso 1 1 calc R . . . .
C35 C 0.3212(10) 0.5581(12) 0.3283(6) 0.081(2) Uani 1 1 d . . . . .
H35 H 0.308419 0.644473 0.269708 0.098 Uiso 1 1 calc R . . . .
C36 C 0.2549(9) 0.5801(9) 0.4365(6) 0.0708(17) Uani 1 1 d . . . . .
H36 H 0.196679 0.681071 0.451522 0.085 Uiso 1 1 calc R . . . .
C37 C 0.2754(7) 0.4504(7) 0.5237(5) 0.0584(13) Uani 1 1 d . . . . .
H37 H 0.229955 0.466557 0.596851 0.070 Uiso 1 1 calc R . . . .
C38 C 0.1621(7) 0.5740(6) 0.8313(4) 0.0487(11) Uani 1 1 d . . . . .
C39 C -0.0074(8) 0.6311(8) 0.8492(5) 0.0661(16) Uani 1 1 d . . . . .
H39 H -0.065731 0.586007 0.912413 0.079 Uiso 1 1 calc R . . . .
C40 C -0.0886(8) 0.7525(8) 0.7748(6) 0.0727(18) Uani 1 1 d . . . . .
H40 H -0.201902 0.788836 0.786747 0.087 Uiso 1 1 calc R . . . .
C41 C -0.0032(9) 0.8231(7) 0.6805(5) 0.0639(15) Uani 1 1 d . . . . .
C42 C 0.1636(9) 0.7694(8) 0.6660(5) 0.0649(16) Uani 1 1 d . . . . .
H42 H 0.221205 0.817705 0.604647 0.078 Uiso 1 1 calc R . . . .
C43 C 0.2473(7) 0.6456(7) 0.7404(5) 0.0571(13) Uani 1 1 d . . . . .
H43 H 0.360311 0.610760 0.729464 0.069 Uiso 1 1 calc R . . . .
C44 C -0.0917(12) 0.9551(11) 0.5952(7) 0.095(3) Uani 1 1 d . . . . .
H44A H -0.040071 1.027305 0.564407 0.143 Uiso 1 1 calc GR . . . .
H44B H -0.204533 1.009051 0.630754 0.143 Uiso 1 1 calc GR . . . .
H44C H -0.086650 0.912607 0.536446 0.143 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 O1 1.422(5) . ?
S1 O2 1.431(5) . ?
S1 N1 1.624(5) . ?
S1 C16 1.767(6) . ?
N1 C1 1.481(7) . ?
N1 C4 1.474(8) . ?
N2 C2 1.474(7) . ?
N2 C7 1.256(10) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.527(8) . ?
C2 C3 1.549(7) . ?
C2 C9 1.535(8) . ?
C3 H3 0.9800 . ?
C3 C4 1.507(9) . ?
C3 C5 1.505(8) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5 0.9300 . ?
C5 C6 1.285(11) . ?
C6 H6A 0.9300 . ?
C6 H6B 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.442(11) . ?
C8 H8 0.9300 . ?
C8 C9 1.349(9) . ?
C9 C10 1.457(8) . ?
C10 C11 1.385(9) . ?
C10 C15 1.407(8) . ?
C11 H11 0.9300 . ?
C11 C12 1.387(11) . ?
C12 H12 0.9300 . ?
C12 C13 1.371(12) . ?
C13 H13 0.9300 . ?
C13 C14 1.366(11) . ?
C14 H14 0.9300 . ?
C14 C15 1.376(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.382(8) . ?
C16 C21 1.382(8) . ?
C17 H17 0.9300 . ?
C17 C18 1.364(9) . ?
C18 H18 0.9300 . ?
C18 C19 1.406(9) . ?
C19 C20 1.399(8) . ?
C19 C22 1.483(10) . ?
C20 H20 0.9300 . ?
C20 C21 1.381(9) . ?
C21 H21 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
S2 O3 1.426(5) . ?
S2 O4 1.422(5) . ?
S2 N3 1.626(5) . ?
S2 C38 1.762(6) . ?
N3 C23 1.482(8) . ?
N3 C26 1.484(8) . ?
N4 C24 1.494(8) . ?
N4 C29 1.270(11) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.526(8) . ?
C24 C25 1.543(8) . ?
C24 C31 1.525(9) . ?
C25 H25 0.9800 . ?
C25 C26 1.535(9) . ?
C25 C27 1.482(9) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27 0.9300 . ?
C27 C28 1.288(12) . ?
C28 H28A 0.9300 . ?
C28 H28B 0.9300 . ?
C29 H29 0.9300 . ?
C29 C30 1.433(13) . ?
C30 H30 0.9300 . ?
C30 C31 1.361(9) . ?
C31 C32 1.453(9) . ?
C32 C33 1.404(8) . ?
C32 C37 1.396(8) . ?
C33 H33 0.9300 . ?
C33 C34 1.392(12) . ?
C34 H34 0.9300 . ?
C34 C35 1.366(13) . ?
C35 H35 0.9300 . ?
C35 C36 1.369(10) . ?
C36 H36 0.9300 . ?
C36 C37 1.390(9) . ?
C37 H37 0.9300 . ?
C38 C39 1.388(8) . ?
C38 C43 1.377(8) . ?
C39 H39 0.9300 . ?
C39 C40 1.358(9) . ?
C40 H40 0.9300 . ?
C40 C41 1.394(9) . ?
C41 C42 1.373(10) . ?
C41 C44 1.513(10) . ?
C42 H42 0.9300 . ?
C42 C43 1.377(10) . ?
C43 H43 0.9300 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 S1 O2 120.5(3) . . ?
O1 S1 N1 106.3(3) . . ?
O1 S1 C16 109.0(3) . . ?
O2 S1 N1 105.7(3) . . ?
O2 S1 C16 108.1(3) . . ?
N1 S1 C16 106.4(2) . . ?
C1 N1 S1 117.4(4) . . ?
C4 N1 S1 119.2(4) . . ?
C4 N1 C1 109.8(4) . . ?
C7 N2 C2 107.0(6) . . ?
N1 C1 H1A 111.0 . . ?
N1 C1 H1B 111.0 . . ?
N1 C1 C2 103.8(4) . . ?
H1A C1 H1B 109.0 . . ?
C2 C1 H1A 111.0 . . ?
C2 C1 H1B 111.0 . . ?
N2 C2 C1 109.0(5) . . ?
N2 C2 C3 107.5(5) . . ?
N2 C2 C9 105.3(5) . . ?
C1 C2 C3 102.6(4) . . ?
C1 C2 C9 115.3(5) . . ?
C9 C2 C3 116.8(5) . . ?
C2 C3 H3 108.2 . . ?
C4 C3 C2 101.1(4) . . ?
C4 C3 H3 108.2 . . ?
C5 C3 C2 116.3(5) . . ?
C5 C3 H3 108.2 . . ?
C5 C3 C4 114.3(5) . . ?
N1 C4 C3 105.0(4) . . ?
N1 C4 H4A 110.7 . . ?
N1 C4 H4B 110.7 . . ?
C3 C4 H4A 110.7 . . ?
C3 C4 H4B 110.7 . . ?
H4A C4 H4B 108.8 . . ?
C3 C5 H5 117.3 . . ?
C6 C5 C3 125.4(7) . . ?
C6 C5 H5 117.3 . . ?
C5 C6 H6A 120.0 . . ?
C5 C6 H6B 120.0 . . ?
H6A C6 H6B 120.0 . . ?
N2 C7 H7 122.8 . . ?
N2 C7 C8 114.5(6) . . ?
C8 C7 H7 122.8 . . ?
C7 C8 H8 125.8 . . ?
C9 C8 C7 108.4(6) . . ?
C9 C8 H8 125.8 . . ?
C8 C9 C2 104.8(5) . . ?
C8 C9 C10 126.9(6) . . ?
C10 C9 C2 128.1(5) . . ?
C11 C10 C9 119.5(5) . . ?
C11 C10 C15 116.9(6) . . ?
C15 C10 C9 123.7(5) . . ?
C10 C11 H11 119.1 . . ?
C10 C11 C12 121.7(7) . . ?
C12 C11 H11 119.1 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.2(7) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 120.4 . . ?
C14 C13 C12 119.1(6) . . ?
C14 C13 H13 120.4 . . ?
C13 C14 H14 119.3 . . ?
C13 C14 C15 121.4(7) . . ?
C15 C14 H14 119.3 . . ?
C10 C15 H15 119.7 . . ?
C14 C15 C10 120.6(5) . . ?
C14 C15 H15 119.7 . . ?
C17 C16 S1 119.5(4) . . ?
C17 C16 C21 120.4(5) . . ?
C21 C16 S1 120.0(4) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 C16 119.5(5) . . ?
C18 C17 H17 120.3 . . ?
C17 C18 H18 118.6 . . ?
C17 C18 C19 122.8(5) . . ?
C19 C18 H18 118.6 . . ?
C18 C19 C22 121.7(6) . . ?
C20 C19 C18 115.6(6) . . ?
C20 C19 C22 122.7(6) . . ?
C19 C20 H20 118.7 . . ?
C21 C20 C19 122.5(5) . . ?
C21 C20 H20 118.7 . . ?
C16 C21 H21 120.4 . . ?
C20 C21 C16 119.1(5) . . ?
C20 C21 H21 120.4 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O3 S2 N3 105.3(3) . . ?
O3 S2 C38 108.3(3) . . ?
O4 S2 O3 120.7(3) . . ?
O4 S2 N3 106.5(3) . . ?
O4 S2 C38 108.7(3) . . ?
N3 S2 C38 106.4(2) . . ?
C23 N3 S2 118.2(4) . . ?
C23 N3 C26 110.2(5) . . ?
C26 N3 S2 118.1(4) . . ?
C29 N4 C24 105.8(7) . . ?
N3 C23 H23A 110.9 . . ?
N3 C23 H23B 110.9 . . ?
N3 C23 C24 104.2(5) . . ?
H23A C23 H23B 108.9 . . ?
C24 C23 H23A 110.9 . . ?
C24 C23 H23B 110.9 . . ?
N4 C24 C23 107.5(5) . . ?
N4 C24 C25 107.4(5) . . ?
N4 C24 C31 105.9(5) . . ?
C23 C24 C25 103.1(5) . . ?
C31 C24 C23 115.0(5) . . ?
C31 C24 C25 117.4(5) . . ?
C24 C25 H25 108.3 . . ?
C26 C25 C24 101.6(5) . . ?
C26 C25 H25 108.3 . . ?
C27 C25 C24 117.1(5) . . ?
C27 C25 H25 108.3 . . ?
C27 C25 C26 113.0(6) . . ?
N3 C26 C25 104.2(5) . . ?
N3 C26 H26A 110.9 . . ?
N3 C26 H26B 110.9 . . ?
C25 C26 H26A 110.9 . . ?
C25 C26 H26B 110.9 . . ?
H26A C26 H26B 108.9 . . ?
C25 C27 H27 117.8 . . ?
C28 C27 C25 124.5(8) . . ?
C28 C27 H27 117.8 . . ?
C27 C28 H28A 120.0 . . ?
C27 C28 H28B 120.0 . . ?
H28A C28 H28B 120.0 . . ?
N4 C29 H29 122.5 . . ?
N4 C29 C30 115.0(6) . . ?
C30 C29 H29 122.5 . . ?
C29 C30 H30 125.6 . . ?
C31 C30 C29 108.7(6) . . ?
C31 C30 H30 125.6 . . ?
C30 C31 C24 104.6(6) . . ?
C30 C31 C32 127.7(6) . . ?
C32 C31 C24 127.7(5) . . ?
C33 C32 C31 119.4(6) . . ?
C37 C32 C31 124.2(5) . . ?
C37 C32 C33 116.4(6) . . ?
C32 C33 H33 119.4 . . ?
C34 C33 C32 121.1(7) . . ?
C34 C33 H33 119.4 . . ?
C33 C34 H34 119.8 . . ?
C35 C34 C33 120.4(6) . . ?
C35 C34 H34 119.8 . . ?
C34 C35 H35 119.8 . . ?
C34 C35 C36 120.3(8) . . ?
C36 C35 H35 119.8 . . ?
C35 C36 H36 120.2 . . ?
C35 C36 C37 119.5(8) . . ?
C37 C36 H36 120.2 . . ?
C32 C37 H37 118.9 . . ?
C36 C37 C32 122.2(6) . . ?
C36 C37 H37 118.9 . . ?
C39 C38 S2 120.4(4) . . ?
C43 C38 S2 119.7(4) . . ?
C43 C38 C39 119.8(5) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 C38 120.3(5) . . ?
C40 C39 H39 119.8 . . ?
C39 C40 H40 119.8 . . ?
C39 C40 C41 120.5(6) . . ?
C41 C40 H40 119.8 . . ?
C40 C41 C44 120.9(7) . . ?
C42 C41 C40 118.6(6) . . ?
C42 C41 C44 120.5(6) . . ?
C41 C42 H42 119.3 . . ?
C41 C42 C43 121.4(5) . . ?
C43 C42 H42 119.3 . . ?
C38 C43 H43 120.4 . . ?
C42 C43 C38 119.3(6) . . ?
C42 C43 H43 120.4 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
