# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_zhangjih_1022
_database_code_depnum_ccdc_archive 'CCDC 2121369'
loop_
_audit_author_name
_audit_author_address
xugq
;lanzhou university
China
;
_audit_update_record             
;
2021-11-10 deposited with the CCDC.	2022-01-28 downloaded from the CCDC.
;
_audit_creation_date             2021-10-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6403)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H26 N1.95 O4 S2.05'
_chemical_formula_sum            'C26 H26 N1.95 O4 S2.05'
_chemical_formula_weight         495.51
_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                   9.8319(3)
_cell_length_b                   11.5048(3)
_cell_length_c                   21.1845(6)
_cell_angle_alpha                90
_cell_angle_beta                 96.606(3)
_cell_angle_gamma                90
_cell_volume                     2380.36(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12235
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      30.5590
_cell_measurement_theta_min      1.9990
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.265
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62516
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1042
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.821
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            23904
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.821
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.648
_diffrn_reflns_theta_min         1.935
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.821
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -8.00  76.00   0.50    1.00    --    3.62  37.00  30.00  168
  2  ω    -14.00  11.00   0.50    1.00    --    3.62  84.00 -14.00   50
  3  ω    -18.00  36.00   0.50    1.00    --    3.62 -99.00 -60.00  108
  4  ω    -34.00  11.00   0.50    1.00    --    3.62 -84.00-134.00   90
  5  ω     -5.00  31.00   0.50    1.00    --    3.62 -99.00-180.00   72
  6  ω    -69.00 -22.50   0.50    1.00    --    3.62 -37.00  90.00   93
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0702859000
_diffrn_orient_matrix_UB_12      -0.0149818000
_diffrn_orient_matrix_UB_13      -0.0060551000
_diffrn_orient_matrix_UB_21      -0.0178292000
_diffrn_orient_matrix_UB_22      0.0521937000
_diffrn_orient_matrix_UB_23      0.0148241000
_diffrn_orient_matrix_UB_31      -0.0040409000
_diffrn_orient_matrix_UB_32      0.0292188000
_diffrn_orient_matrix_UB_33      -0.0296517000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4789
_reflns_number_total             6031
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.638
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         6031
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0486
_refine_ls_restrained_S_all      1.140
_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)+(0.0589P)²+1.2559P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1229
_refine_ls_wR_factor_ref         0.1309
_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. Restrained distances
 C20-S3 \\sim C20-N3
 with sigma of 0.02
 C7-S3 \\sim C7-N3
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(S2) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(S3) \\sim
Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.005
4. Others
 Fixed Sof: S2(0.25) S3(0.8) N2(0.75) N3(0.2)
5.a Ternary CH refined with riding coordinates:
 C8(H8)
5.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C13(H13A,H13B), C18(H18A,H18B)
5.c Aromatic/amide H refined with riding coordinates:
 N1(H1), C2(H2), C3(H3), C5(H5), C9(H9), C12(H12), C14(H14), C17(H17),
 C19(H19), C21(H21), C22(H22), C23(H23), C24(H24)
5.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C25(H25A,H25B,H25C)
;
_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 0.33255(5) 0.77334(4) 0.35559(2) 0.02853(12) Uani 1 1 d . . . . .
S2 S 0.4296(3) 0.2433(3) 0.33497(15) 0.0393(6) Uani 0.25 1 d . U P A 2
S3 S 0.25167(7) 0.43461(6) 0.25633(3) 0.02945(14) Uani 0.8 1 d D U P A 1
O1 O 0.67949(14) 0.45203(12) 0.52269(6) 0.0348(3) Uani 1 1 d . . . . .
O2 O 0.20841(14) 0.78574(12) 0.38428(7) 0.0373(3) Uani 1 1 d . . . . .
O3 O 1.18439(16) 0.79073(14) 0.59408(7) 0.0450(4) Uani 1 1 d . . . . .
O4 O 0.34305(17) 0.82285(12) 0.29422(6) 0.0415(4) Uani 1 1 d . . . . .
N1 N 0.35944(16) 0.63483(13) 0.34953(7) 0.0271(3) Uani 1 1 d . . . . .
H1 H 0.310227 0.584789 0.366767 0.032 Uiso 1 1 calc R U . . .
N2 N 0.4011(3) 0.2783(2) 0.31694(13) 0.0271(5) Uani 0.75 1 d . U P A 1
N3 N 0.3096(9) 0.4005(7) 0.2614(4) 0.030(2) Uani 0.2 1 d D U P A 2
C1 C 0.85411(18) 0.59131(16) 0.51667(8) 0.0273(4) Uani 1 1 d . . . . .
C2 C 0.9930(2) 0.66300(18) 0.61032(9) 0.0366(4) Uani 1 1 d . . . . .
H2 H 1.011402 0.666700 0.654331 0.044 Uiso 1 1 calc R U . . .
C3 C 0.1441(3) 0.0599(2) 0.25287(13) 0.0548(6) Uani 1 1 d . . . . .
H3 H 0.124694 -0.019189 0.253620 0.066 Uiso 1 1 calc R U . . .
C4 C 0.47174(18) 0.59795(15) 0.31325(8) 0.0277(4) Uani 1 1 d . . . . .
H4A H 0.550330 0.648061 0.324007 0.033 Uiso 1 1 calc R U . . .
H4B H 0.442654 0.606495 0.268160 0.033 Uiso 1 1 calc R U . . .
C5 C 0.0813(3) 0.2508(3) 0.21329(11) 0.0535(7) Uani 1 1 d . . . . .
H5 H 0.021707 0.299736 0.188470 0.064 Uiso 1 1 calc R U . . .
C6 C 0.46800(19) 0.82887(15) 0.40853(9) 0.0289(4) Uani 1 1 d . . . . .
C7 C 0.2013(2) 0.29395(17) 0.24958(9) 0.0346(4) Uani 1 1 d D . . . .
C8 C 0.51360(19) 0.47168(15) 0.32726(8) 0.0271(4) Uani 1 1 d . . . . .
H8 H 0.588761 0.455058 0.301983 0.033 Uiso 1 1 calc R U . . .
C9 C 0.5781(2) 0.8834(2) 0.38570(11) 0.0453(5) Uani 1 1 d . . . . .
H9 H 0.578729 0.894814 0.342271 0.054 Uiso 1 1 calc R U . . .
C10 C 0.73847(18) 0.51811(16) 0.48944(8) 0.0277(4) Uani 1 1 d . . . . .
C11 C 0.8086(2) 0.9463(2) 0.53844(15) 0.0614(7) Uani 1 1 d . . . . .
H11A H 0.784423 1.017951 0.557522 0.092 Uiso 1 1 calc R U . . .
H11B H 0.886831 0.958585 0.516004 0.092 Uiso 1 1 calc R U . . .
H11C H 0.830119 0.888902 0.570946 0.092 Uiso 1 1 calc R U . . .
C12 C 0.93607(19) 0.65439(17) 0.47896(8) 0.0300(4) Uani 1 1 d . . . . .
H12 H 0.916220 0.652663 0.434976 0.036 Uiso 1 1 calc R U . . .
C13 C 0.68990(19) 0.52933(17) 0.41947(8) 0.0315(4) Uani 1 1 d . . . . .
H13A H 0.765485 0.511627 0.395400 0.038 Uiso 1 1 calc R U . . .
H13B H 0.662894 0.609249 0.410434 0.038 Uiso 1 1 calc R U . . .
C14 C 0.8854(2) 0.59736(18) 0.58244(9) 0.0345(4) Uani 1 1 d . . . . .
H14 H 0.832111 0.555943 0.608191 0.041 Uiso 1 1 calc R U . . .
C15 C 0.6900(2) 0.90466(18) 0.49268(12) 0.0430(5) Uani 1 1 d . . . . .
C16 C 0.28759(19) 0.21764(16) 0.28657(9) 0.0295(4) Uani 1 1 d . . . . .
C17 C 0.5794(2) 0.8490(2) 0.51493(11) 0.0439(5) Uani 1 1 d . . . . .
H17 H 0.579664 0.836849 0.558347 0.053 Uiso 1 1 calc R U . . .
C18 C 0.57011(19) 0.44993(16) 0.39718(8) 0.0290(4) Uani 1 1 d . . . . .
H18A H 0.497491 0.462161 0.423822 0.035 Uiso 1 1 calc R U . . .
H18B H 0.599561 0.369641 0.402076 0.035 Uiso 1 1 calc R U . . .
C19 C 0.2572(3) 0.10035(19) 0.28741(11) 0.0467(5) Uani 1 1 d . . . . .
H19 H 0.314969 0.049585 0.311875 0.056 Uiso 1 1 calc R U . . .
C20 C 0.40036(19) 0.38673(15) 0.30550(8) 0.0277(4) Uani 1 1 d D . . . .
C21 C 0.6873(2) 0.9210(2) 0.42813(13) 0.0535(6) Uani 1 1 d . . . . .
H21 H 0.760540 0.958103 0.412575 0.064 Uiso 1 1 calc R U . . .
C22 C 1.0459(2) 0.71911(17) 0.50609(9) 0.0329(4) Uani 1 1 d . . . . .
H22 H 1.100690 0.759327 0.480509 0.039 Uiso 1 1 calc R U . . .
C23 C 0.0572(3) 0.1321(3) 0.21671(13) 0.0599(8) Uani 1 1 d . . . . .
H23 H -0.020535 0.101005 0.193639 0.072 Uiso 1 1 calc R U . . .
C24 C 0.4684(2) 0.81119(18) 0.47349(9) 0.0367(4) Uani 1 1 d . . . . .
H24 H 0.394914 0.774355 0.489066 0.044 Uiso 1 1 calc R U . . .
C25 C 1.2196(3) 0.7962(3) 0.66024(13) 0.0635(7) Uani 1 1 d . . . . .
H25A H 1.304868 0.836777 0.669443 0.095 Uiso 1 1 calc R U . . .
H25B H 1.228598 0.718879 0.677210 0.095 Uiso 1 1 calc R U . . .
H25C H 1.149231 0.836757 0.679233 0.095 Uiso 1 1 calc R U . . .
C26 C 1.07407(19) 0.72375(17) 0.57182(9) 0.0326(4) 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
S1 O2 1.4318(15) . ?
S1 O4 1.4341(14) . ?
S1 N1 1.6227(15) . ?
S1 C6 1.7595(19) . ?
S2 C16 1.661(4) . ?
S2 C20 1.776(3) . ?
S3 C7 1.694(2) . ?
S3 C20 1.7818(19) . ?
O1 C10 1.227(2) . ?
O3 C25 1.406(3) . ?
O3 C26 1.369(2) . ?
N1 H1 0.8600 . ?
N1 C4 1.478(2) . ?
N2 C16 1.408(3) . ?
N2 C20 1.270(3) . ?
N3 C7 1.625(8) . ?
N3 C20 1.226(9) . ?
C1 C10 1.478(3) . ?
C1 C12 1.401(3) . ?
C1 C14 1.394(2) . ?
C2 H2 0.9300 . ?
C2 C14 1.377(3) . ?
C2 C26 1.392(3) . ?
C3 H3 0.9300 . ?
C3 C19 1.342(4) . ?
C3 C23 1.363(4) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C8 1.530(2) . ?
C5 H5 0.9300 . ?
C5 C7 1.422(3) . ?
C5 C23 1.390(4) . ?
C6 C9 1.385(3) . ?
C6 C24 1.391(3) . ?
C7 C16 1.397(3) . ?
C8 H8 0.9800 . ?
C8 C18 1.541(2) . ?
C8 C20 1.513(3) . ?
C9 H9 0.9300 . ?
C9 C21 1.388(3) . ?
C10 C13 1.510(2) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C11 C15 1.506(3) . ?
C12 H12 0.9300 . ?
C12 C22 1.382(3) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C18 1.522(3) . ?
C14 H14 0.9300 . ?
C15 C17 1.390(3) . ?
C15 C21 1.378(4) . ?
C16 C19 1.383(3) . ?
C17 H17 0.9300 . ?
C17 C24 1.389(3) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19 0.9300 . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C22 C26 1.389(3) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 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
O2 S1 O4 119.94(9) . . ?
O2 S1 N1 106.62(8) . . ?
O2 S1 C6 108.23(8) . . ?
O4 S1 N1 106.79(8) . . ?
O4 S1 C6 107.79(9) . . ?
N1 S1 C6 106.79(8) . . ?
C16 S2 C20 81.81(16) . . ?
C7 S3 C20 88.07(10) . . ?
C26 O3 C25 117.57(19) . . ?
S1 N1 H1 121.3 . . ?
C4 N1 S1 117.47(12) . . ?
C4 N1 H1 121.3 . . ?
C20 N2 C16 114.4(2) . . ?
C20 N3 C7 115.2(6) . . ?
C12 C1 C10 122.67(16) . . ?
C14 C1 C10 119.35(16) . . ?
C14 C1 C12 117.97(17) . . ?
C14 C2 H2 120.4 . . ?
C14 C2 C26 119.18(17) . . ?
C26 C2 H2 120.4 . . ?
C19 C3 H3 119.3 . . ?
C19 C3 C23 121.4(2) . . ?
C23 C3 H3 119.3 . . ?
N1 C4 H4A 109.2 . . ?
N1 C4 H4B 109.2 . . ?
N1 C4 C8 111.85(14) . . ?
H4A C4 H4B 107.9 . . ?
C8 C4 H4A 109.2 . . ?
C8 C4 H4B 109.2 . . ?
C7 C5 H5 121.6 . . ?
C23 C5 H5 121.6 . . ?
C23 C5 C7 116.8(2) . . ?
C9 C6 S1 120.42(16) . . ?
C9 C6 C24 119.90(19) . . ?
C24 C6 S1 119.55(14) . . ?
C5 C7 S3 126.56(18) . . ?
C5 C7 N3 146.7(4) . . ?
C16 C7 S3 113.58(16) . . ?
C16 C7 N3 92.5(3) . . ?
C16 C7 C5 119.8(2) . . ?
C4 C8 H8 106.4 . . ?
C4 C8 C18 113.57(14) . . ?
C18 C8 H8 106.4 . . ?
C20 C8 C4 112.47(15) . . ?
C20 C8 H8 106.4 . . ?
C20 C8 C18 111.05(14) . . ?
C6 C9 H9 120.3 . . ?
C6 C9 C21 119.5(2) . . ?
C21 C9 H9 120.3 . . ?
O1 C10 C1 121.49(16) . . ?
O1 C10 C13 119.99(17) . . ?
C1 C10 C13 118.48(16) . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C15 C11 H11A 109.5 . . ?
C15 C11 H11B 109.5 . . ?
C15 C11 H11C 109.5 . . ?
C1 C12 H12 119.5 . . ?
C22 C12 C1 121.03(17) . . ?
C22 C12 H12 119.5 . . ?
C10 C13 H13A 108.9 . . ?
C10 C13 H13B 108.9 . . ?
C10 C13 C18 113.54(15) . . ?
H13A C13 H13B 107.7 . . ?
C18 C13 H13A 108.9 . . ?
C18 C13 H13B 108.9 . . ?
C1 C14 H14 119.1 . . ?
C2 C14 C1 121.78(18) . . ?
C2 C14 H14 119.1 . . ?
C17 C15 C11 120.4(2) . . ?
C21 C15 C11 121.4(2) . . ?
C21 C15 C17 118.2(2) . . ?
C7 C16 S2 130.36(19) . . ?
C7 C16 N2 110.06(19) . . ?
C19 C16 S2 109.48(19) . . ?
C19 C16 N2 129.8(2) . . ?
C19 C16 C7 120.1(2) . . ?
C15 C17 H17 119.4 . . ?
C24 C17 C15 121.2(2) . . ?
C24 C17 H17 119.4 . . ?
C8 C18 H18A 109.1 . . ?
C8 C18 H18B 109.1 . . ?
C13 C18 C8 112.41(15) . . ?
C13 C18 H18A 109.1 . . ?
C13 C18 H18B 109.1 . . ?
H18A C18 H18B 107.9 . . ?
C3 C19 C16 119.9(2) . . ?
C3 C19 H19 120.0 . . ?
C16 C19 H19 120.0 . . ?
N2 C20 S3 113.66(18) . . ?
N2 C20 C8 126.0(2) . . ?
N3 C20 S2 117.6(4) . . ?
N3 C20 C8 126.5(4) . . ?
C8 C20 S2 114.15(16) . . ?
C8 C20 S3 120.26(13) . . ?
C9 C21 H21 119.1 . . ?
C15 C21 C9 121.7(2) . . ?
C15 C21 H21 119.1 . . ?
C12 C22 H22 120.2 . . ?
C12 C22 C26 119.59(18) . . ?
C26 C22 H22 120.2 . . ?
C3 C23 C5 121.9(2) . . ?
C3 C23 H23 119.0 . . ?
C5 C23 H23 119.0 . . ?
C6 C24 H24 120.3 . . ?
C17 C24 C6 119.47(19) . . ?
C17 C24 H24 120.3 . . ?
O3 C25 H25A 109.5 . . ?
O3 C25 H25B 109.5 . . ?
O3 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O3 C26 C2 124.39(18) . . ?
O3 C26 C22 115.18(18) . . ?
C22 C26 C2 120.43(18) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 N1 C4 C8 163.16(12) . . . . ?
S1 C6 C9 C21 -176.51(18) . . . . ?
S1 C6 C24 C17 176.17(17) . . . . ?
S2 C16 C19 C3 178.3(2) . . . . ?
S3 C7 C16 N2 -4.1(2) . . . . ?
S3 C7 C16 C19 178.05(16) . . . . ?
O1 C10 C13 C18 -2.0(3) . . . . ?
O2 S1 N1 C4 171.82(12) . . . . ?
O2 S1 C6 C9 -146.47(17) . . . . ?
O2 S1 C6 C24 37.62(18) . . . . ?
O4 S1 N1 C4 42.46(15) . . . . ?
O4 S1 C6 C9 -15.4(2) . . . . ?
O4 S1 C6 C24 168.73(15) . . . . ?
N1 S1 C6 C9 99.07(18) . . . . ?
N1 S1 C6 C24 -76.84(17) . . . . ?
N1 C4 C8 C18 -62.4(2) . . . . ?
N1 C4 C8 C20 64.75(19) . . . . ?
N2 C16 C19 C3 -177.7(2) . . . . ?
N3 C7 C16 S2 11.2(4) . . . . ?
N3 C7 C16 C19 -170.5(3) . . . . ?
C1 C10 C13 C18 -179.77(15) . . . . ?
C1 C12 C22 C26 -1.3(3) . . . . ?
C4 C8 C18 C13 -55.4(2) . . . . ?
C4 C8 C20 S2 -167.54(16) . . . . ?
C4 C8 C20 S3 10.8(2) . . . . ?
C4 C8 C20 N2 -172.0(2) . . . . ?
C4 C8 C20 N3 28.3(5) . . . . ?
C5 C7 C16 S2 -177.7(2) . . . . ?
C5 C7 C16 N2 178.5(2) . . . . ?
C5 C7 C16 C19 0.6(3) . . . . ?
C6 S1 N1 C4 -72.64(14) . . . . ?
C6 C9 C21 C15 0.5(4) . . . . ?
C7 S3 C20 N2 -3.96(19) . . . . ?
C7 S3 C20 C8 173.52(15) . . . . ?
C7 N3 C20 S2 16.8(7) . . . . ?
C7 N3 C20 C8 -179.6(3) . . . . ?
C7 C5 C23 C3 -0.1(3) . . . . ?
C7 C16 C19 C3 -0.3(3) . . . . ?
C9 C6 C24 C17 0.2(3) . . . . ?
C10 C1 C12 C22 -178.01(17) . . . . ?
C10 C1 C14 C2 179.16(18) . . . . ?
C10 C13 C18 C8 174.39(15) . . . . ?
C11 C15 C17 C24 179.3(2) . . . . ?
C11 C15 C21 C9 -179.6(2) . . . . ?
C12 C1 C10 O1 170.34(17) . . . . ?
C12 C1 C10 C13 -11.9(3) . . . . ?
C12 C1 C14 C2 0.1(3) . . . . ?
C12 C22 C26 O3 -179.59(17) . . . . ?
C12 C22 C26 C2 0.5(3) . . . . ?
C14 C1 C10 O1 -8.7(3) . . . . ?
C14 C1 C10 C13 169.04(17) . . . . ?
C14 C1 C12 C22 1.0(3) . . . . ?
C14 C2 C26 O3 -179.31(19) . . . . ?
C14 C2 C26 C22 0.6(3) . . . . ?
C15 C17 C24 C6 0.3(3) . . . . ?
C16 S2 C20 N3 -8.4(5) . . . . ?
C16 S2 C20 C8 -174.01(15) . . . . ?
C16 N2 C20 S3 2.4(3) . . . . ?
C16 N2 C20 C8 -174.91(18) . . . . ?
C17 C15 C21 C9 0.0(4) . . . . ?
C18 C8 C20 S2 -39.0(2) . . . . ?
C18 C8 C20 S3 139.36(13) . . . . ?
C18 C8 C20 N2 -43.5(3) . . . . ?
C18 C8 C20 N3 156.9(5) . . . . ?
C19 C3 C23 C5 0.5(4) . . . . ?
C20 S2 C16 C7 -4.1(3) . . . . ?
C20 S2 C16 C19 177.39(17) . . . . ?
C20 S3 C7 C5 -178.37(19) . . . . ?
C20 S3 C7 C16 4.44(15) . . . . ?
C20 N2 C16 C7 1.0(3) . . . . ?
C20 N2 C16 C19 178.6(2) . . . . ?
C20 N3 C7 C5 178.2(3) . . . . ?
C20 N3 C7 C16 -15.9(6) . . . . ?
C20 C8 C18 C13 176.65(15) . . . . ?
C21 C15 C17 C24 -0.4(3) . . . . ?
C23 C3 C19 C16 -0.2(4) . . . . ?
C23 C5 C7 S3 -177.43(17) . . . . ?
C23 C5 C7 N3 163.3(6) . . . . ?
C23 C5 C7 C16 -0.4(3) . . . . ?
C24 C6 C9 C21 -0.6(3) . . . . ?
C25 O3 C26 C2 1.4(3) . . . . ?
C25 O3 C26 C22 -178.5(2) . . . . ?
C26 C2 C14 C1 -0.9(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.251
_oxdiff_exptl_absorpt_empirical_full_min 0.572
