# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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 
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data_mo_cwy_3023_pl
_database_code_depnum_ccdc_archive 'CCDC 2201719'
loop_
_audit_author_name
_audit_author_address
'Wan-Yu Chen'
;National Chung Hsing University
Taiwan
;
_audit_update_record             
;
2022-08-16 deposited with the CCDC.	2023-01-03 downloaded from the CCDC.
;
_audit_creation_date             2022-07-27
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.02.24 svn.r3390 for Rigaku Oxford Diffraction, GUI svn.r5318)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        Triazole_6
_chemical_formula_moiety         'C23 H22 N4 O2 S'
_chemical_formula_sum            'C23 H22 N4 O2 S'
_chemical_formula_weight         418.50
_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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.496(2)
_cell_length_b                   11.4484(18)
_cell_length_c                   25.707(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4266.2(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2730
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      2.76
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.179
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1760
_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  0.1139
_diffrn_reflns_av_unetI/netI     0.0880
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            105076
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        24.995
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_min         2.766
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2275
_reflns_number_total             3669
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.616
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         3669
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1553
_refine_ls_R_factor_gt           0.0980
_refine_ls_restrained_S_all      1.007
_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)+(0.0943P)²+12.5146P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2105
_refine_ls_wR_factor_ref         0.2433
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C024(H024)
2.b Aromatic/amide H refined with riding coordinates:
 N00L(H00L), C00X(H00X), C01N(H01N), C01O(H01O), C01P(H01P), C01Y(H01Y),
 C022(H022), C023(H023), C02C(H02C), C02K(H02K), C02O(H02O), C02W(H02W),
 C030(H030), C033(H033), C035(H035)
2.c Idealised Me refined as rotating group:
 C02N(H02A,H02B,H02D), C031(H03A,H03B,H03C)
;
_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
S01 S 0.57410(10) 0.17990(12) 0.66626(6) 0.0453(4) Uani 1 1 d . . . . .
O005 O 0.5103(3) 0.2507(4) 0.63814(16) 0.0586(12) Uani 1 1 d . . . . .
O00N O 0.5871(3) 0.0598(4) 0.6533(2) 0.0709(15) Uani 1 1 d . . . . .
N006 N 0.6918(3) 0.5519(4) 0.66942(18) 0.0379(11) Uani 1 1 d . . . . .
N00J N 0.6793(3) 0.5348(4) 0.61921(19) 0.0443(12) Uani 1 1 d . . . . .
N00L N 0.6765(3) 0.2392(3) 0.65867(18) 0.0413(11) Uani 1 1 d . . . . .
H00L H 0.725823 0.194985 0.655521 0.050 Uiso 1 1 calc R . . . .
C00P C 0.6948(3) 0.4466(4) 0.6946(2) 0.0330(12) Uani 1 1 d . . . . .
N00Q N 0.6745(3) 0.4193(4) 0.61180(18) 0.0427(12) Uani 1 1 d . . . . .
C00X C 0.6670(3) 0.5240(4) 0.7827(2) 0.0341(12) Uani 1 1 d . . . . .
H00X H 0.635112 0.587881 0.767474 0.041 Uiso 1 1 calc R . . . .
C010 C 0.7050(3) 0.4377(4) 0.7509(2) 0.0320(12) Uani 1 1 d . . . . .
C016 C 0.6840(3) 0.3606(4) 0.6573(2) 0.0349(12) Uani 1 1 d . . . . .
C018 C 0.5481(3) 0.1923(4) 0.7324(2) 0.0352(12) Uani 1 1 d . . . . .
C01N C 0.7534(4) 0.3460(4) 0.7741(2) 0.0425(14) Uani 1 1 d . . . . .
H01N H 0.780783 0.287456 0.752911 0.051 Uiso 1 1 calc R . . . .
C01O C 0.4996(4) 0.2873(4) 0.7506(2) 0.0419(13) Uani 1 1 d . . . . .
H01O H 0.476211 0.343613 0.726923 0.050 Uiso 1 1 calc R . . . .
C01P C 0.6750(4) 0.5175(5) 0.8354(2) 0.0418(13) Uani 1 1 d . . . . .
H01P H 0.647821 0.575717 0.856806 0.050 Uiso 1 1 calc R . . . .
C01Y C 0.5800(4) 0.1079(5) 0.7666(3) 0.0558(17) Uani 1 1 d . . . . .
H01Y H 0.612579 0.041324 0.754437 0.067 Uiso 1 1 calc R . . . .
C021 C 0.7514(5) 0.3749(6) 0.5282(2) 0.0505(15) Uani 1 1 d . . . . .
C022 C 0.4851(4) 0.3007(5) 0.8029(3) 0.0526(16) Uani 1 1 d . . . . .
H022 H 0.452340 0.367443 0.814804 0.063 Uiso 1 1 calc R . . . .
C023 C 0.7232(4) 0.4255(5) 0.8576(2) 0.0525(16) Uani 1 1 d . . . . .
H023 H 0.729558 0.421639 0.894360 0.063 Uiso 1 1 calc R . . . .
C024 C 0.6622(4) 0.3711(5) 0.5588(2) 0.0528(16) Uani 1 1 d . . . . .
H024 H 0.644020 0.287250 0.562538 0.063 Uiso 1 1 calc R . . . .
C02C C 0.7619(5) 0.3397(5) 0.8272(3) 0.0557(16) Uani 1 1 d . . . . .
H02C H 0.794297 0.276665 0.842751 0.067 Uiso 1 1 calc R . . . .
C02G C 0.5156(4) 0.2222(6) 0.8381(3) 0.0602(18) Uani 1 1 d . . . . .
C02K C 0.8506(6) 0.2866(7) 0.4642(3) 0.074(2) Uani 1 1 d . . . . .
H02K H 0.863688 0.222966 0.441659 0.088 Uiso 1 1 calc R . . . .
C02N C 0.5842(5) 0.4336(7) 0.5323(3) 0.073(2) Uani 1 1 d . . . . .
H02A H 0.528606 0.428569 0.553862 0.109 Uiso 1 1 calc GR . . . .
H02B H 0.572277 0.397154 0.498425 0.109 Uiso 1 1 calc GR . . . .
H02D H 0.600744 0.515784 0.527176 0.109 Uiso 1 1 calc GR . . . .
C02O C 0.7743(6) 0.2838(7) 0.4947(3) 0.077(2) Uani 1 1 d . . . . .
H02O H 0.735072 0.217447 0.493199 0.093 Uiso 1 1 calc R . . . .
C02W C 0.5627(5) 0.1237(7) 0.8192(3) 0.073(2) Uani 1 1 d . . . . .
H02W H 0.583316 0.066223 0.843215 0.087 Uiso 1 1 calc R . . . .
C030 C 0.9060(7) 0.3762(11) 0.4658(3) 0.106(3) Uani 1 1 d . . . . .
H030 H 0.962751 0.373115 0.447292 0.127 Uiso 1 1 calc R . . . .
C031 C 0.5005(7) 0.2393(8) 0.8954(3) 0.102(3) Uani 1 1 d . . . . .
H03A H 0.546772 0.293658 0.909002 0.153 Uiso 1 1 calc GR . . . .
H03B H 0.506189 0.164012 0.913265 0.153 Uiso 1 1 calc GR . . . .
H03C H 0.438673 0.271264 0.901241 0.153 Uiso 1 1 calc GR . . . .
C033 C 0.8839(8) 0.4769(10) 0.4940(4) 0.118(4) Uani 1 1 d . . . . .
H033 H 0.918479 0.546960 0.490673 0.142 Uiso 1 1 calc R . . . .
C035 C 0.8067(6) 0.4685(9) 0.5279(4) 0.118(4) Uani 1 1 d . . . . .
H035 H 0.793988 0.531235 0.551008 0.142 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
S01 O005 1.427(5) . ?
S01 O00N 1.427(4) . ?
S01 N00L 1.644(4) . ?
S01 C018 1.746(6) . ?
N006 N00J 1.318(6) . ?
N006 C00P 1.368(6) . ?
N00J N00Q 1.337(6) . ?
N00L C016 1.395(6) . ?
C00P C010 1.460(7) . ?
C00P C016 1.383(7) . ?
N00Q C016 1.355(7) . ?
N00Q C024 1.480(7) . ?
C00X C010 1.396(7) . ?
C00X C01P 1.360(8) . ?
C010 C01N 1.397(7) . ?
C018 C01O 1.378(7) . ?
C018 C01Y 1.386(8) . ?
C01N C02C 1.371(8) . ?
C01O C022 1.369(8) . ?
C01P C023 1.387(8) . ?
C01Y C02W 1.388(10) . ?
C021 C024 1.515(9) . ?
C021 C02O 1.391(9) . ?
C021 C035 1.339(10) . ?
C022 C02G 1.351(9) . ?
C023 C02C 1.375(9) . ?
C024 C02N 1.503(9) . ?
C02G C02W 1.404(10) . ?
C02G C031 1.500(10) . ?
C02K C02O 1.356(11) . ?
C02K C030 1.304(12) . ?
C030 C033 1.399(13) . ?
C033 C035 1.421(12) . ?

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
O005 S01 N00L 106.9(3) . . ?
O005 S01 C018 107.9(2) . . ?
O00N S01 O005 121.0(3) . . ?
O00N S01 N00L 104.6(2) . . ?
O00N S01 C018 109.5(3) . . ?
N00L S01 C018 106.1(2) . . ?
N00J N006 C00P 109.7(4) . . ?
N006 N00J N00Q 107.0(4) . . ?
C016 N00L S01 119.0(4) . . ?
N006 C00P C010 122.3(4) . . ?
N006 C00P C016 107.2(5) . . ?
C016 C00P C010 130.5(5) . . ?
N00J N00Q C016 111.2(4) . . ?
N00J N00Q C024 120.4(5) . . ?
C016 N00Q C024 128.4(5) . . ?
C01P C00X C010 120.7(5) . . ?
C00X C010 C00P 119.5(4) . . ?
C01N C010 C00P 121.7(4) . . ?
C01N C010 C00X 118.8(5) . . ?
C00P C016 N00L 134.4(5) . . ?
N00Q C016 N00L 120.5(5) . . ?
N00Q C016 C00P 104.9(4) . . ?
C01O C018 S01 120.4(4) . . ?
C01O C018 C01Y 120.2(6) . . ?
C01Y C018 S01 119.3(5) . . ?
C02C C01N C010 120.5(5) . . ?
C022 C01O C018 120.1(6) . . ?
C00X C01P C023 119.6(5) . . ?
C02W C01Y C018 117.9(6) . . ?
C02O C021 C024 120.2(6) . . ?
C035 C021 C024 122.5(6) . . ?
C035 C021 C02O 117.0(7) . . ?
C02G C022 C01O 122.2(6) . . ?
C02C C023 C01P 120.9(6) . . ?
N00Q C024 C021 111.4(5) . . ?
N00Q C024 C02N 109.3(5) . . ?
C02N C024 C021 113.1(6) . . ?
C01N C02C C023 119.5(6) . . ?
C022 C02G C02W 117.5(7) . . ?
C022 C02G C031 121.5(7) . . ?
C02W C02G C031 121.0(7) . . ?
C030 C02K C02O 120.2(7) . . ?
C02K C02O C021 122.3(7) . . ?
C01Y C02W C02G 122.0(6) . . ?
C02K C030 C033 121.5(9) . . ?
C030 C033 C035 116.3(10) . . ?
C021 C035 C033 121.9(8) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N00L H00L N006 0.88 2.06 2.885(6) 156.0 7_755 yes

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
S01 N00L C016 C00P 87.6(7) . . . . ?
S01 N00L C016 N00Q -87.6(6) . . . . ?
S01 C018 C01O C022 -175.4(4) . . . . ?
S01 C018 C01Y C02W 176.4(4) . . . . ?
O005 S01 N00L C016 36.8(5) . . . . ?
O005 S01 C018 C01O -21.8(5) . . . . ?
O005 S01 C018 C01Y 160.8(4) . . . . ?
O00N S01 N00L C016 166.2(4) . . . . ?
O00N S01 C018 C01O -155.3(4) . . . . ?
O00N S01 C018 C01Y 27.3(5) . . . . ?
N006 N00J N00Q C016 -0.1(6) . . . . ?
N006 N00J N00Q C024 -178.9(5) . . . . ?
N006 C00P C010 C00X 32.4(7) . . . . ?
N006 C00P C010 C01N -146.4(5) . . . . ?
N006 C00P C016 N00L -176.1(6) . . . . ?
N006 C00P C016 N00Q -0.4(5) . . . . ?
N00J N006 C00P C010 -177.9(4) . . . . ?
N00J N006 C00P C016 0.4(5) . . . . ?
N00J N00Q C016 N00L 176.8(5) . . . . ?
N00J N00Q C016 C00P 0.3(6) . . . . ?
N00J N00Q C024 C021 76.8(7) . . . . ?
N00J N00Q C024 C02N -49.0(7) . . . . ?
N00L S01 C018 C01O 92.4(4) . . . . ?
N00L S01 C018 C01Y -85.0(4) . . . . ?
C00P N006 N00J N00Q -0.2(6) . . . . ?
C00P C010 C01N C02C 180.0(5) . . . . ?
C00X C010 C01N C02C 1.3(8) . . . . ?
C00X C01P C023 C02C -0.9(9) . . . . ?
C010 C00P C016 N00L 2.0(10) . . . . ?
C010 C00P C016 N00Q 177.7(5) . . . . ?
C010 C00X C01P C023 1.4(8) . . . . ?
C010 C01N C02C C023 -0.8(9) . . . . ?
C016 C00P C010 C00X -145.5(5) . . . . ?
C016 C00P C010 C01N 35.8(8) . . . . ?
C016 N00Q C024 C021 -101.8(6) . . . . ?
C016 N00Q C024 C02N 132.5(6) . . . . ?
C018 S01 N00L C016 -78.1(5) . . . . ?
C018 C01O C022 C02G -1.0(9) . . . . ?
C018 C01Y C02W C02G -0.8(9) . . . . ?
C01O C018 C01Y C02W -1.1(8) . . . . ?
C01O C022 C02G C02W -0.8(9) . . . . ?
C01O C022 C02G C031 178.9(6) . . . . ?
C01P C00X C010 C00P 179.7(4) . . . . ?
C01P C00X C010 C01N -1.6(7) . . . . ?
C01P C023 C02C C01N 0.6(10) . . . . ?
C01Y C018 C01O C022 2.0(8) . . . . ?
C022 C02G C02W C01Y 1.8(9) . . . . ?
C024 N00Q C016 N00L -4.6(8) . . . . ?
C024 N00Q C016 C00P 179.0(5) . . . . ?
C024 C021 C02O C02K 176.0(7) . . . . ?
C024 C021 C035 C033 -171.8(9) . . . . ?
C02K C030 C033 C035 10.7(17) . . . . ?
C02O C021 C024 N00Q 142.2(6) . . . . ?
C02O C021 C024 C02N -94.1(8) . . . . ?
C02O C021 C035 C033 1.8(15) . . . . ?
C02O C02K C030 C033 -7.2(15) . . . . ?
C030 C02K C02O C021 0.5(13) . . . . ?
C030 C033 C035 C021 -8.0(17) . . . . ?
C031 C02G C02W C01Y -178.0(6) . . . . ?
C035 C021 C024 N00Q -44.4(10) . . . . ?
C035 C021 C024 C02N 79.3(9) . . . . ?
C035 C021 C02O C02K 2.2(12) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_cjk_b023_0m_pl
_database_code_depnum_ccdc_archive 'CCDC 2216076'
loop_
_audit_author_name
_audit_author_address
'Wan Yu Chen '
;National Chung Hsing University
Taiwan
;
_audit_update_record             
;
2022-10-28 deposited with the CCDC.	2023-01-03 downloaded from the CCDC.
;
_audit_creation_date             2022-10-14
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.02.24 svn.r3390 for Rigaku Oxford Diffraction, GUI svn.r5318)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C23 H20 N4 O2 S)'
_chemical_formula_sum            'C46 H40 N8 O4 S2'
_chemical_formula_weight         832.98
_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      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                   11.4274(6)
_cell_length_b                   25.1111(16)
_cell_length_c                   14.2863(10)
_cell_angle_alpha                90
_cell_angle_beta                 91.378(2)
_cell_angle_gamma                90
_cell_volume                     4098.3(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9870
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.97
_cell_measurement_theta_min      2.82
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.186
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.7061
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1744
_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  0.1103
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            127264
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         26.404
_diffrn_reflns_theta_min         2.397
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5598
_reflns_number_total             8390
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.688
_refine_diff_density_min         -0.677
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.215
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     543
_refine_ls_number_reflns         8390
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1132
_refine_ls_R_factor_gt           0.0570
_refine_ls_restrained_S_all      1.215
_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)+(0.0908P)²+3.9491P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1394
_refine_ls_wR_factor_ref         0.2077
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Riding coordinates:
 N5(H5)
2.b Aromatic/amide H refined with riding coordinates:
 C27(H27), C26(H26), C29(H29), C42(H42), C31(H31), C30(H30), C35(H35),
 C43(H43), C34(H34), C32(H32), C33(H33), C46(H46), C44(H44), C45(H45), N1(H1),
 C8(H8), C9(H9), C10(H10), C4(H4), C12(H12), C6(H6), C11(H11), C7(H7), C19(H19),
  C20(H20), C3(H3), C23(H23), C21(H21), C22(H22)
2.c X=CH2 refined with riding coordinates:
 C39(H39A,H39B), C16(H16A,H16B)
2.d Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   mixed
_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
S2 S 0.51655(7) 0.18222(3) 0.38999(6) 0.0315(2) Uani 1 1 d . . . . .
O3 O 0.63644(19) 0.16708(10) 0.38304(18) 0.0386(6) Uani 1 1 d . . . . .
O4 O 0.4437(2) 0.15772(11) 0.45735(17) 0.0409(6) Uani 1 1 d . . . . .
C39 C 0.4091(5) 0.05125(19) 0.2073(4) 0.0688(15) Uani 1 1 d . . . . .
H39A H 0.410433 0.075504 0.156343 0.083 Uiso 1 1 calc R . . . .
H39B H 0.450537 0.018520 0.204069 0.083 Uiso 1 1 calc R . . . .
N5 N 0.4592(2) 0.17167(11) 0.28501(19) 0.0298(6) Uani 1 1 d . . . . .
H5 H 0.482573 0.196145 0.245534 0.036 Uiso 1 1 d R . . . .
N6 N 0.2899(2) 0.11369(12) 0.2809(2) 0.0346(7) Uani 1 1 d . . . . .
N8 N 0.1454(2) 0.16748(14) 0.2689(2) 0.0417(8) Uani 1 1 d . . . . .
N7 N 0.1726(2) 0.11672(14) 0.2764(2) 0.0427(8) Uani 1 1 d . . . . .
C28 C 0.5088(3) 0.25126(14) 0.4073(2) 0.0297(7) Uani 1 1 d . . . . .
C38 C 0.3384(3) 0.16349(14) 0.2752(2) 0.0294(7) Uani 1 1 d . . . . .
C27 C 0.5975(3) 0.28379(14) 0.3767(2) 0.0326(7) Uani 1 1 d . . . . .
H27 H 0.663646 0.268881 0.347374 0.039 Uiso 1 1 calc R . . . .
C37 C 0.2454(3) 0.19763(15) 0.2675(2) 0.0329(7) Uani 1 1 d . . . . .
C36 C 0.2429(3) 0.25615(15) 0.2594(2) 0.0346(8) Uani 1 1 d . . . . .
C26 C 0.5890(3) 0.33831(14) 0.3890(2) 0.0357(8) Uani 1 1 d . . . . .
H26 H 0.650611 0.360592 0.368757 0.043 Uiso 1 1 calc R . . . .
C29 C 0.4116(3) 0.27294(15) 0.4509(2) 0.0363(8) Uani 1 1 d . . . . .
H29 H 0.351503 0.250360 0.472835 0.044 Uiso 1 1 calc R . . . .
C25 C 0.4922(3) 0.36119(15) 0.4303(3) 0.0391(8) Uani 1 1 d . . . . .
C42 C 0.2935(3) 0.05198(15) 0.4491(3) 0.0395(8) Uani 1 1 d . . . . .
H42 H 0.260964 0.086800 0.447966 0.047 Uiso 1 1 calc R . . . .
C31 C 0.3308(3) 0.28361(15) 0.2138(3) 0.0399(8) Uani 1 1 d . . . . .
H31 H 0.393480 0.264519 0.187065 0.048 Uiso 1 1 calc R . . . .
C41 C 0.3437(3) 0.03174(14) 0.3690(3) 0.0387(8) Uani 1 1 d . . . . .
C30 C 0.4036(3) 0.32745(16) 0.4618(3) 0.0404(8) Uani 1 1 d . . . . .
H30 H 0.337198 0.342272 0.490972 0.048 Uiso 1 1 calc R . . . .
C35 C 0.1512(3) 0.28472(16) 0.2979(2) 0.0384(8) Uani 1 1 d . . . . .
H35 H 0.090184 0.266430 0.328482 0.046 Uiso 1 1 calc R . . . .
C40 C 0.3500(3) 0.06299(15) 0.2825(3) 0.0411(9) Uani 1 1 d . . . . .
C43 C 0.2900(3) 0.02220(16) 0.5304(3) 0.0478(10) Uani 1 1 d . . . . .
H43 H 0.254936 0.036631 0.584416 0.057 Uiso 1 1 calc R . . . .
C34 C 0.1491(3) 0.33974(17) 0.2918(3) 0.0449(9) Uani 1 1 d . . . . .
H34 H 0.087108 0.359013 0.319142 0.054 Uiso 1 1 calc R . . . .
C32 C 0.3272(3) 0.33884(17) 0.2073(3) 0.0470(9) Uani 1 1 d . . . . .
H32 H 0.387311 0.357386 0.176094 0.056 Uiso 1 1 calc R . . . .
C33 C 0.2359(3) 0.36686(17) 0.2465(3) 0.0469(10) Uani 1 1 d . . . . .
H33 H 0.233300 0.404586 0.242043 0.056 Uiso 1 1 calc R . . . .
C46 C 0.3910(3) -0.01942(16) 0.3732(3) 0.0503(10) Uani 1 1 d . . . . .
H46 H 0.425962 -0.034080 0.319351 0.060 Uiso 1 1 calc R . . . .
C24 C 0.4815(4) 0.42053(17) 0.4397(3) 0.0558(11) Uani 1 1 d . . . . .
H24A H 0.506629 0.431295 0.502970 0.084 Uiso 1 1 calc GR . . . .
H24B H 0.399854 0.431111 0.428405 0.084 Uiso 1 1 calc GR . . . .
H24C H 0.531156 0.437915 0.393769 0.084 Uiso 1 1 calc GR . . . .
C44 C 0.3374(4) -0.02850(17) 0.5335(3) 0.0547(11) Uani 1 1 d . . . . .
H44 H 0.335262 -0.048854 0.589509 0.066 Uiso 1 1 calc R . . . .
C45 C 0.3878(4) -0.04921(17) 0.4549(4) 0.0572(12) Uani 1 1 d . . . . .
H45 H 0.420450 -0.084001 0.456547 0.069 Uiso 1 1 calc R . . . .
S1 S 1.00675(7) 0.14079(3) 0.03348(6) 0.0339(2) Uani 1 1 d . . . . .
O1 O 1.1264(2) 0.12461(10) 0.0400(2) 0.0471(7) Uani 1 1 d . . . . .
O2 O 0.9260(2) 0.11654(11) -0.03171(18) 0.0466(7) Uani 1 1 d . . . . .
N1 N 0.9535(2) 0.13039(11) 0.13715(19) 0.0286(6) Uani 1 1 d . . . . .
H1 H 1.001240 0.127697 0.186210 0.034 Uiso 1 1 calc R . . . .
N2 N 0.7786(2) 0.07742(11) 0.1395(2) 0.0303(6) Uani 1 1 d . . . . .
N4 N 0.6415(2) 0.13344(11) 0.1634(2) 0.0321(6) Uani 1 1 d . . . . .
N3 N 0.6626(2) 0.08230(11) 0.1489(2) 0.0330(6) Uani 1 1 d . . . . .
C13 C 0.7454(3) 0.21966(13) 0.1700(2) 0.0267(7) Uani 1 1 d . . . . .
C15 C 0.8329(3) 0.12575(12) 0.1483(2) 0.0260(6) Uani 1 1 d . . . . .
C14 C 0.7441(3) 0.16131(13) 0.1631(2) 0.0270(7) Uani 1 1 d . . . . .
C5 C 1.0028(3) 0.20951(13) 0.0147(2) 0.0292(7) Uani 1 1 d . . . . .
C8 C 0.6512(3) 0.24834(13) 0.1328(2) 0.0302(7) Uani 1 1 d . . . . .
H8 H 0.585755 0.229974 0.106184 0.036 Uiso 1 1 calc R . . . .
C9 C 0.6520(3) 0.30355(14) 0.1343(2) 0.0325(7) Uani 1 1 d . . . . .
H9 H 0.586959 0.322864 0.109253 0.039 Uiso 1 1 calc R . . . .
C10 C 0.7475(3) 0.33054(14) 0.1722(3) 0.0359(8) Uani 1 1 d . . . . .
H10 H 0.748440 0.368367 0.172279 0.043 Uiso 1 1 calc R . . . .
C4 C 1.0962(3) 0.24130(14) 0.0431(2) 0.0322(7) Uani 1 1 d . . . . .
H4 H 1.164289 0.225801 0.071174 0.039 Uiso 1 1 calc R . . . .
C12 C 0.8413(3) 0.24702(13) 0.2090(2) 0.0309(7) Uani 1 1 d . . . . .
H12 H 0.906161 0.227890 0.234876 0.037 Uiso 1 1 calc R . . . .
C2 C 0.9902(3) 0.31918(14) -0.0112(2) 0.0350(8) Uani 1 1 d . . . . .
C18 C 0.9184(3) 0.00833(13) 0.1907(2) 0.0310(7) Uani 1 1 d . . . . .
C17 C 0.8305(3) 0.02645(13) 0.1201(2) 0.0315(7) Uani 1 1 d . . . . .
C6 C 0.9035(3) 0.23203(15) -0.0279(2) 0.0338(7) Uani 1 1 d . . . . .
H6 H 0.840052 0.210124 -0.048227 0.041 Uiso 1 1 calc R . . . .
C11 C 0.8412(3) 0.30276(14) 0.2098(3) 0.0360(8) Uani 1 1 d . . . . .
H11 H 0.906139 0.321498 0.236428 0.043 Uiso 1 1 calc R . . . .
C7 C 0.8984(3) 0.28648(15) -0.0400(2) 0.0371(8) Uani 1 1 d . . . . .
H7 H 0.830595 0.301899 -0.068757 0.045 Uiso 1 1 calc R . . . .
C19 C 0.9072(3) 0.01974(13) 0.2850(3) 0.0353(8) Uani 1 1 d . . . . .
H19 H 0.844111 0.041251 0.304961 0.042 Uiso 1 1 calc R . . . .
C20 C 0.9871(3) 0.00006(15) 0.3501(3) 0.0419(9) Uani 1 1 d . . . . .
H20 H 0.978330 0.007827 0.414655 0.050 Uiso 1 1 calc R . . . .
C3 C 1.0894(3) 0.29569(14) 0.0303(2) 0.0349(8) Uani 1 1 d . . . . .
H3 H 1.153256 0.317537 0.049931 0.042 Uiso 1 1 calc R . . . .
C23 C 1.0130(3) -0.02242(15) 0.1625(3) 0.0394(8) Uani 1 1 d . . . . .
H23 H 1.022531 -0.029987 0.098013 0.047 Uiso 1 1 calc R . . . .
C16 C 0.7943(3) 0.00037(15) 0.0443(3) 0.0421(9) Uani 1 1 d . . . . .
H16A H 0.735486 0.015341 0.004219 0.051 Uiso 1 1 calc R . . . .
H16B H 0.827180 -0.033323 0.029918 0.051 Uiso 1 1 calc R . . . .
C21 C 1.0800(3) -0.03091(15) 0.3221(3) 0.0433(9) Uani 1 1 d . . . . .
H21 H 1.134721 -0.044501 0.367175 0.052 Uiso 1 1 calc R . . . .
C1 C 0.9833(4) 0.37828(15) -0.0243(3) 0.0500(10) Uani 1 1 d . . . . .
H1A H 1.016077 0.387848 -0.084816 0.075 Uiso 1 1 calc GR . . . .
H1B H 1.027952 0.396013 0.026102 0.075 Uiso 1 1 calc GR . . . .
H1C H 0.901303 0.389645 -0.022877 0.075 Uiso 1 1 calc GR . . . .
C22 C 1.0929(3) -0.04196(15) 0.2284(3) 0.0452(9) Uani 1 1 d . . . . .
H22 H 1.156897 -0.063057 0.208965 0.054 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
S2 O3 1.428(2) . ?
S2 O4 1.427(3) . ?
S2 N5 1.644(3) . ?
S2 C28 1.754(4) . ?
C39 H39A 0.9500 . ?
C39 H39B 0.9500 . ?
C39 C40 1.316(6) . ?
N5 H5 0.8800 . ?
N5 C38 1.399(4) . ?
N6 N7 1.343(4) . ?
N6 C38 1.371(4) . ?
N6 C40 1.446(5) . ?
N8 N7 1.316(5) . ?
N8 C37 1.371(4) . ?
C28 C27 1.381(5) . ?
C28 C29 1.396(5) . ?
C38 C37 1.368(5) . ?
C27 H27 0.9500 . ?
C27 C26 1.384(5) . ?
C37 C36 1.474(5) . ?
C36 C31 1.393(5) . ?
C36 C35 1.394(5) . ?
C26 H26 0.9500 . ?
C26 C25 1.391(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.381(5) . ?
C25 C30 1.402(6) . ?
C25 C24 1.501(5) . ?
C42 H42 0.9500 . ?
C42 C41 1.388(5) . ?
C42 C43 1.383(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.390(6) . ?
C41 C40 1.467(6) . ?
C41 C46 1.395(5) . ?
C30 H30 0.9500 . ?
C35 H35 0.9500 . ?
C35 C34 1.385(6) . ?
C43 H43 0.9500 . ?
C43 C44 1.384(6) . ?
C34 H34 0.9500 . ?
C34 C33 1.378(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.387(5) . ?
C33 H33 0.9500 . ?
C46 H46 0.9500 . ?
C46 C45 1.387(7) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C44 H44 0.9500 . ?
C44 C45 1.376(7) . ?
C45 H45 0.9500 . ?
S1 O1 1.428(3) . ?
S1 O2 1.431(3) . ?
S1 N1 1.636(3) . ?
S1 C5 1.747(3) . ?
N1 H1 0.8800 . ?
N1 C15 1.396(4) . ?
N2 N3 1.342(4) . ?
N2 C15 1.367(4) . ?
N2 C17 1.440(4) . ?
N4 N3 1.324(4) . ?
N4 C14 1.366(4) . ?
C13 C14 1.469(4) . ?
C13 C8 1.390(4) . ?
C13 C12 1.398(4) . ?
C15 C14 1.373(4) . ?
C5 C4 1.385(5) . ?
C5 C6 1.395(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.387(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.385(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.376(5) . ?
C4 H4 0.9500 . ?
C4 C3 1.380(5) . ?
C12 H12 0.9500 . ?
C12 C11 1.400(5) . ?
C2 C7 1.387(5) . ?
C2 C3 1.397(5) . ?
C2 C1 1.498(5) . ?
C18 C17 1.478(5) . ?
C18 C19 1.386(5) . ?
C18 C23 1.395(5) . ?
C17 C16 1.324(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.379(5) . ?
C11 H11 0.9500 . ?
C7 H7 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.379(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.383(5) . ?
C3 H3 0.9500 . ?
C23 H23 0.9500 . ?
C23 C22 1.386(5) . ?
C16 H16A 0.9500 . ?
C16 H16B 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.377(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C22 H22 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
O3 S2 N5 104.81(15) . . ?
O3 S2 C28 108.96(15) . . ?
O4 S2 O3 120.58(16) . . ?
O4 S2 N5 108.64(14) . . ?
O4 S2 C28 107.37(16) . . ?
N5 S2 C28 105.54(15) . . ?
H39A C39 H39B 120.0 . . ?
C40 C39 H39A 120.0 . . ?
C40 C39 H39B 120.0 . . ?
S2 N5 H5 110.6 . . ?
C38 N5 S2 119.1(2) . . ?
C38 N5 H5 110.6 . . ?
N7 N6 C38 110.5(3) . . ?
N7 N6 C40 121.6(3) . . ?
C38 N6 C40 127.7(3) . . ?
N7 N8 C37 109.9(3) . . ?
N8 N7 N6 107.0(3) . . ?
C27 C28 S2 120.0(3) . . ?
C27 C28 C29 120.5(3) . . ?
C29 C28 S2 119.5(3) . . ?
N6 C38 N5 121.8(3) . . ?
C37 C38 N5 132.8(3) . . ?
C37 C38 N6 105.2(3) . . ?
C28 C27 H27 120.3 . . ?
C28 C27 C26 119.4(3) . . ?
C26 C27 H27 120.3 . . ?
N8 C37 C36 122.5(3) . . ?
C38 C37 N8 107.4(3) . . ?
C38 C37 C36 130.1(3) . . ?
C31 C36 C37 121.1(3) . . ?
C31 C36 C35 119.2(4) . . ?
C35 C36 C37 119.7(3) . . ?
C27 C26 H26 119.3 . . ?
C27 C26 C25 121.4(3) . . ?
C25 C26 H26 119.3 . . ?
C28 C29 H29 120.2 . . ?
C30 C29 C28 119.5(3) . . ?
C30 C29 H29 120.2 . . ?
C26 C25 C30 118.3(3) . . ?
C26 C25 C24 121.0(4) . . ?
C30 C25 C24 120.7(4) . . ?
C41 C42 H42 119.5 . . ?
C43 C42 H42 119.5 . . ?
C43 C42 C41 121.0(4) . . ?
C36 C31 H31 119.8 . . ?
C32 C31 C36 120.3(3) . . ?
C32 C31 H31 119.8 . . ?
C42 C41 C40 121.9(3) . . ?
C42 C41 C46 118.0(4) . . ?
C46 C41 C40 120.1(4) . . ?
C29 C30 C25 120.8(3) . . ?
C29 C30 H30 119.6 . . ?
C25 C30 H30 119.6 . . ?
C36 C35 H35 120.0 . . ?
C34 C35 C36 120.0(4) . . ?
C34 C35 H35 120.0 . . ?
C39 C40 N6 115.9(4) . . ?
C39 C40 C41 127.2(4) . . ?
N6 C40 C41 116.8(3) . . ?
C42 C43 H43 119.8 . . ?
C42 C43 C44 120.4(4) . . ?
C44 C43 H43 119.8 . . ?
C35 C34 H34 119.6 . . ?
C33 C34 C35 120.8(4) . . ?
C33 C34 H34 119.6 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 120.0(4) . . ?
C33 C32 H32 120.0 . . ?
C34 C33 C32 119.7(4) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C41 C46 H46 119.5 . . ?
C45 C46 C41 121.0(4) . . ?
C45 C46 H46 119.5 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C43 C44 H44 120.3 . . ?
C45 C44 C43 119.5(4) . . ?
C45 C44 H44 120.3 . . ?
C46 C45 H45 119.9 . . ?
C44 C45 C46 120.2(4) . . ?
C44 C45 H45 119.9 . . ?
O1 S1 O2 121.54(18) . . ?
O1 S1 N1 105.79(16) . . ?
O1 S1 C5 108.17(15) . . ?
O2 S1 N1 105.87(15) . . ?
O2 S1 C5 107.85(16) . . ?
N1 S1 C5 106.75(15) . . ?
S1 N1 H1 119.8 . . ?
C15 N1 S1 120.4(2) . . ?
C15 N1 H1 119.8 . . ?
N3 N2 C15 110.9(3) . . ?
N3 N2 C17 120.9(3) . . ?
C15 N2 C17 128.2(3) . . ?
N3 N4 C14 109.7(3) . . ?
N4 N3 N2 106.8(2) . . ?
C8 C13 C14 119.0(3) . . ?
C8 C13 C12 119.4(3) . . ?
C12 C13 C14 121.6(3) . . ?
N2 C15 N1 120.7(3) . . ?
N2 C15 C14 104.8(3) . . ?
C14 C15 N1 134.4(3) . . ?
N4 C14 C13 121.2(3) . . ?
N4 C14 C15 107.8(3) . . ?
C15 C14 C13 130.8(3) . . ?
C4 C5 S1 120.5(3) . . ?
C4 C5 C6 120.5(3) . . ?
C6 C5 S1 119.0(3) . . ?
C13 C8 H8 119.8 . . ?
C9 C8 C13 120.5(3) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0(3) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.2(3) . . ?
C11 C10 H10 119.9 . . ?
C5 C4 H4 120.3 . . ?
C3 C4 C5 119.4(3) . . ?
C3 C4 H4 120.3 . . ?
C13 C12 H12 120.2 . . ?
C13 C12 C11 119.6(3) . . ?
C11 C12 H12 120.2 . . ?
C7 C2 C3 118.5(3) . . ?
C7 C2 C1 120.8(3) . . ?
C3 C2 C1 120.7(3) . . ?
C19 C18 C17 121.5(3) . . ?
C19 C18 C23 119.0(3) . . ?
C23 C18 C17 119.4(3) . . ?
N2 C17 C18 114.7(3) . . ?
C16 C17 N2 118.4(3) . . ?
C16 C17 C18 126.9(3) . . ?
C5 C6 H6 120.4 . . ?
C7 C6 C5 119.2(3) . . ?
C7 C6 H6 120.4 . . ?
C10 C11 C12 120.3(3) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C2 C7 H7 119.3 . . ?
C6 C7 C2 121.3(3) . . ?
C6 C7 H7 119.3 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.4(3) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.4(4) . . ?
C21 C20 H20 119.8 . . ?
C4 C3 C2 121.1(3) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C18 C23 H23 119.9 . . ?
C22 C23 C18 120.1(4) . . ?
C22 C23 H23 119.9 . . ?
C17 C16 H16A 120.0 . . ?
C17 C16 H16B 120.0 . . ?
H16A C16 H16B 120.0 . . ?
C20 C21 H21 120.2 . . ?
C22 C21 C20 119.7(4) . . ?
C22 C21 H21 120.2 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C23 C22 H22 119.9 . . ?
C21 C22 C23 120.3(4) . . ?
C21 C22 H22 119.9 . . ?

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
S2 N5 C38 N6 -89.2(3) . . . . ?
S2 N5 C38 C37 84.2(4) . . . . ?
S2 C28 C27 C26 178.6(3) . . . . ?
S2 C28 C29 C30 -177.9(3) . . . . ?
O3 S2 N5 C38 156.6(3) . . . . ?
O3 S2 C28 C27 25.4(3) . . . . ?
O3 S2 C28 C29 -155.6(3) . . . . ?
O4 S2 N5 C38 26.5(3) . . . . ?
O4 S2 C28 C27 157.6(3) . . . . ?
O4 S2 C28 C29 -23.4(3) . . . . ?
N5 S2 C28 C27 -86.6(3) . . . . ?
N5 S2 C28 C29 92.3(3) . . . . ?
N5 C38 C37 N8 -174.1(3) . . . . ?
N5 C38 C37 C36 5.5(6) . . . . ?
N6 C38 C37 N8 0.1(4) . . . . ?
N6 C38 C37 C36 179.7(3) . . . . ?
N8 C37 C36 C31 -148.1(3) . . . . ?
N8 C37 C36 C35 32.0(5) . . . . ?
N7 N6 C38 N5 175.3(3) . . . . ?
N7 N6 C38 C37 0.3(4) . . . . ?
N7 N6 C40 C39 111.1(4) . . . . ?
N7 N6 C40 C41 -72.0(4) . . . . ?
N7 N8 C37 C38 -0.4(4) . . . . ?
N7 N8 C37 C36 179.9(3) . . . . ?
C28 S2 N5 C38 -88.4(3) . . . . ?
C28 C27 C26 C25 -1.0(5) . . . . ?
C28 C29 C30 C25 -0.5(5) . . . . ?
C38 N6 N7 N8 -0.6(4) . . . . ?
C38 N6 C40 C39 -62.6(5) . . . . ?
C38 N6 C40 C41 114.3(4) . . . . ?
C38 C37 C36 C31 32.3(5) . . . . ?
C38 C37 C36 C35 -147.6(4) . . . . ?
C27 C28 C29 C30 1.1(5) . . . . ?
C27 C26 C25 C30 1.6(5) . . . . ?
C27 C26 C25 C24 -177.4(3) . . . . ?
C37 N8 N7 N6 0.6(4) . . . . ?
C37 C36 C31 C32 -179.6(3) . . . . ?
C37 C36 C35 C34 179.1(3) . . . . ?
C36 C31 C32 C33 0.1(6) . . . . ?
C36 C35 C34 C33 1.0(5) . . . . ?
C26 C25 C30 C29 -0.8(5) . . . . ?
C29 C28 C27 C26 -0.3(5) . . . . ?
C42 C41 C40 C39 169.7(4) . . . . ?
C42 C41 C40 N6 -6.7(5) . . . . ?
C42 C41 C46 C45 0.1(6) . . . . ?
C42 C43 C44 C45 -0.2(6) . . . . ?
C31 C36 C35 C34 -0.8(5) . . . . ?
C31 C32 C33 C34 0.1(6) . . . . ?
C41 C42 C43 C44 0.3(6) . . . . ?
C41 C46 C45 C44 0.0(6) . . . . ?
C35 C36 C31 C32 0.2(5) . . . . ?
C35 C34 C33 C32 -0.7(6) . . . . ?
C40 N6 N7 N8 -175.3(3) . . . . ?
C40 N6 C38 N5 -10.4(5) . . . . ?
C40 N6 C38 C37 174.7(3) . . . . ?
C40 C41 C46 C45 178.8(4) . . . . ?
C43 C42 C41 C40 -178.9(3) . . . . ?
C43 C42 C41 C46 -0.3(5) . . . . ?
C43 C44 C45 C46 0.1(6) . . . . ?
C46 C41 C40 C39 -8.9(6) . . . . ?
C46 C41 C40 N6 174.6(3) . . . . ?
C24 C25 C30 C29 178.2(3) . . . . ?
S1 N1 C15 N2 88.3(3) . . . . ?
S1 N1 C15 C14 -87.6(4) . . . . ?
S1 C5 C4 C3 -177.9(3) . . . . ?
S1 C5 C6 C7 177.9(3) . . . . ?
O1 S1 N1 C15 -159.6(2) . . . . ?
O1 S1 C5 C4 -24.8(3) . . . . ?
O1 S1 C5 C6 156.3(3) . . . . ?
O2 S1 N1 C15 -29.4(3) . . . . ?
O2 S1 C5 C4 -158.0(3) . . . . ?
O2 S1 C5 C6 23.2(3) . . . . ?
N1 S1 C5 C4 88.7(3) . . . . ?
N1 S1 C5 C6 -90.2(3) . . . . ?
N1 C15 C14 N4 176.8(3) . . . . ?
N1 C15 C14 C13 2.0(6) . . . . ?
N2 C15 C14 N4 0.5(4) . . . . ?
N2 C15 C14 C13 -174.3(3) . . . . ?
N3 N2 C15 N1 -177.4(3) . . . . ?
N3 N2 C15 C14 -0.4(4) . . . . ?
N3 N2 C17 C18 -121.1(3) . . . . ?
N3 N2 C17 C16 57.4(5) . . . . ?
N3 N4 C14 C13 175.0(3) . . . . ?
N3 N4 C14 C15 -0.4(4) . . . . ?
C13 C8 C9 C10 0.6(5) . . . . ?
C13 C12 C11 C10 -0.2(5) . . . . ?
C15 N2 N3 N4 0.2(4) . . . . ?
C15 N2 C17 C18 60.9(4) . . . . ?
C15 N2 C17 C16 -120.6(4) . . . . ?
C14 N4 N3 N2 0.1(4) . . . . ?
C14 C13 C8 C9 -177.0(3) . . . . ?
C14 C13 C12 C11 176.7(3) . . . . ?
C5 S1 N1 C15 85.3(3) . . . . ?
C5 C4 C3 C2 -0.2(5) . . . . ?
C5 C6 C7 C2 0.3(5) . . . . ?
C8 C13 C14 N4 -30.9(4) . . . . ?
C8 C13 C14 C15 143.2(4) . . . . ?
C8 C13 C12 C11 -0.2(5) . . . . ?
C8 C9 C10 C11 -1.0(5) . . . . ?
C9 C10 C11 C12 0.8(5) . . . . ?
C4 C5 C6 C7 -1.0(5) . . . . ?
C12 C13 C14 N4 152.1(3) . . . . ?
C12 C13 C14 C15 -33.7(5) . . . . ?
C12 C13 C8 C9 0.0(5) . . . . ?
C18 C19 C20 C21 0.6(5) . . . . ?
C18 C23 C22 C21 -0.4(6) . . . . ?
C17 N2 N3 N4 -178.2(3) . . . . ?
C17 N2 C15 N1 0.8(5) . . . . ?
C17 N2 C15 C14 177.8(3) . . . . ?
C17 C18 C19 C20 176.6(3) . . . . ?
C17 C18 C23 C22 -176.8(3) . . . . ?
C6 C5 C4 C3 1.0(5) . . . . ?
C7 C2 C3 C4 -0.5(5) . . . . ?
C19 C18 C17 N2 34.6(4) . . . . ?
C19 C18 C17 C16 -143.7(4) . . . . ?
C19 C18 C23 C22 1.2(5) . . . . ?
C19 C20 C21 C22 0.2(6) . . . . ?
C20 C21 C22 C23 -0.3(6) . . . . ?
C3 C2 C7 C6 0.5(5) . . . . ?
C23 C18 C17 N2 -147.5(3) . . . . ?
C23 C18 C17 C16 34.2(5) . . . . ?
C23 C18 C19 C20 -1.3(5) . . . . ?
C1 C2 C7 C6 -179.7(3) . . . . ?
C1 C2 C3 C4 179.6(3) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
