# Electronic Supplementary Material (ESI) for Materials Advances.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_0129-1_auto
_database_code_depnum_ccdc_archive 'CCDC 2343600'
loop_
_audit_author_name
_audit_author_address
SXRHYY
;Donghua University
China
;
_audit_update_record             
;
2024-03-27 deposited with the CCDC.	2024-05-19 downloaded from the CCDC.
;
_audit_creation_date             2024-01-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        1
_chemical_formula_moiety         'C36 H28 N2 O4 S4'
_chemical_formula_sum            'C36 H28 N2 O4 S4'
_chemical_formula_weight         680.84
_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                   10.0346(13)
_cell_length_b                   10.9918(9)
_cell_length_c                   17.534(2)
_cell_angle_alpha                90.506(9)
_cell_angle_beta                 106.183(11)
_cell_angle_gamma                114.022(11)
_cell_volume                     1679.9(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2536
_cell_measurement_temperature    293
_cell_measurement_theta_max      26.6430
_cell_measurement_theta_min      3.6830
_shelx_estimated_absorpt_T_max   0.984
_shelx_estimated_absorpt_T_min   0.974
_exptl_absorpt_coefficient_mu    0.325
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51743
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0843
_diffrn_reflns_av_unetI/netI     0.2242
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.836
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            15400
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.836
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.291
_diffrn_reflns_theta_min         3.401
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0353
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.836
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -46.00  21.00   1.00   20.54    --   16.70 -57.00-150.00   67
  2  ω    -48.00  33.00   1.00   20.54    --   16.70 -57.00  90.00   81
  3  ω     -3.00  40.00   1.00   20.54    --   16.70  77.00  60.00   43
  4  ω      1.00  84.00   1.00   20.54    --   16.70  57.00-150.00   83
  5  ω     -9.00  42.00   1.00   20.54    --   16.70  77.00 -60.00   51
  6  ω     37.00  62.00   1.00   20.54    --   16.70-178.00  30.00   25
  7  ω     13.00  77.00   1.00   20.54    --   16.70  57.00   0.00   64
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0084805000
_diffrn_orient_matrix_UB_12      0.0083750000
_diffrn_orient_matrix_UB_13      0.0414981000
_diffrn_orient_matrix_UB_21      0.0809051000
_diffrn_orient_matrix_UB_22      0.0313741000
_diffrn_orient_matrix_UB_23      0.0087951000
_diffrn_orient_matrix_UB_31      -0.0020932000
_diffrn_orient_matrix_UB_32      0.0635283000
_diffrn_orient_matrix_UB_33      -0.0031582000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2384
_reflns_number_total             7673
_reflns_odcompleteness_completeness 99.73
_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 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_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         1.388
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.911
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         7673
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2567
_refine_ls_R_factor_gt           0.1133
_refine_ls_restrained_S_all      0.911
_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)+(0.1410P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2642
_refine_ls_wR_factor_ref         0.3360
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C13(H13), C14(H14), C17(H17), C18(H18), C20(H20),
 C21(H21), C24(H24), C25(H25), C27(H27), C28(H28), C31(H31), C32(H32), C34(H34),
  C35(H35)
2.b Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C22(H22A,H22B,H22C), C29(H29A,H29B,H29C), C36(H36A,H36B,
 H36C)
;
_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 0.1721(2) 0.4401(2) 0.59627(12) 0.0671(6) Uani 1 1 d . . . . .
S2 S 0.7905(2) 0.67422(18) 0.88617(12) 0.0686(6) Uani 1 1 d . . . . .
S3 S 0.6592(2) 0.36751(18) 0.80631(11) 0.0612(6) Uani 1 1 d . . . . .
S4 S 0.3052(2) 0.23334(17) 0.67580(11) 0.0615(6) Uani 1 1 d . . . . .
O1 O 0.7337(8) 0.1582(5) 0.5171(4) 0.103(2) Uani 1 1 d . . . . .
O2 O 0.2250(6) 0.1635(5) 0.3216(3) 0.0762(16) Uani 1 1 d . . . . .
O3 O 0.2714(10) -0.0029(7) 0.9744(4) 0.121(3) Uani 1 1 d . . . . .
O4 O 0.7809(6) 0.3800(6) 1.1676(3) 0.0861(17) Uani 1 1 d . . . . .
N1 N 0.6356(9) 0.9220(6) 0.8364(4) 0.084(2) Uani 1 1 d . . . . .
N2 N 0.3120(9) 0.7968(7) 0.6559(4) 0.081(2) Uani 1 1 d . . . . .
C1 C 0.3479(9) 0.7217(7) 0.6760(4) 0.0522(18) Uani 1 1 d . . . . .
C2 C 0.6013(9) 0.8153(7) 0.8137(4) 0.0559(19) Uani 1 1 d . . . . .
C3 C 0.5422(7) 0.6766(6) 0.7775(4) 0.0423(15) Uani 1 1 d . . . . .
C4 C 0.6172(7) 0.5964(6) 0.8088(3) 0.0438(15) Uani 1 1 d . . . . .
C5 C 0.5532(7) 0.4596(6) 0.7724(4) 0.0458(16) Uani 1 1 d . . . . .
C6 C 0.4100(8) 0.4078(6) 0.7103(4) 0.0526(17) Uani 1 1 d . . . . .
C7 C 0.3414(7) 0.4928(6) 0.6745(3) 0.0415(15) Uani 1 1 d . . . . .
C8 C 0.4150(8) 0.6292(6) 0.7081(4) 0.0500(16) Uani 1 1 d . . . . .
C9 C 0.1956(8) 0.3563(6) 0.5163(4) 0.0517(17) Uani 1 1 d . . . . .
C10 C 0.0627(8) 0.2795(7) 0.4553(4) 0.0583(19) Uani 1 1 d . . . . .
H10 H -0.031316 0.271358 0.458765 0.070 Uiso 1 1 calc R . . . .
C11 C 0.0684(8) 0.2159(7) 0.3905(4) 0.063(2) Uani 1 1 d . . . . .
H11 H -0.021947 0.165643 0.349563 0.076 Uiso 1 1 calc R . . . .
C12 C 0.2065(9) 0.2245(7) 0.3840(4) 0.0561(18) Uani 1 1 d . . . . .
C13 C 0.3381(8) 0.3023(7) 0.4442(4) 0.0603(19) Uani 1 1 d . . . . .
H13 H 0.432458 0.311955 0.440407 0.072 Uiso 1 1 calc R . . . .
C14 C 0.3324(8) 0.3661(6) 0.5100(4) 0.0551(18) Uani 1 1 d . . . . .
H14 H 0.422720 0.416790 0.550826 0.066 Uiso 1 1 calc R . . . .
C15 C 0.0871(10) 0.0701(9) 0.2631(5) 0.097(3) Uani 1 1 d . . . . .
H15A H 0.112796 0.026355 0.225543 0.145 Uiso 1 1 calc GR . . . .
H15B H 0.030625 0.117463 0.235129 0.145 Uiso 1 1 calc GR . . . .
H15C H 0.025496 0.004065 0.289395 0.145 Uiso 1 1 calc GR . . . .
C16 C 0.6726(8) 0.3025(6) 0.7163(4) 0.0532(17) Uani 1 1 d . . . . .
C17 C 0.7010(8) 0.3795(7) 0.6553(4) 0.061(2) Uani 1 1 d . . . . .
H17 H 0.706066 0.465862 0.658367 0.074 Uiso 1 1 calc R . . . .
C18 C 0.7212(9) 0.3271(7) 0.5906(5) 0.066(2) Uani 1 1 d . . . . .
H18 H 0.741128 0.378617 0.549895 0.079 Uiso 1 1 calc R . . . .
C19 C 0.7125(9) 0.1989(7) 0.5852(5) 0.063(2) Uani 1 1 d . . . . .
C20 C 0.6848(9) 0.1218(7) 0.6451(5) 0.071(2) Uani 1 1 d . . . . .
H20 H 0.680599 0.035789 0.642060 0.085 Uiso 1 1 calc R . . . .
C21 C 0.6629(10) 0.1756(7) 0.7107(5) 0.069(2) Uani 1 1 d . . . . .
H21 H 0.641401 0.123752 0.751026 0.083 Uiso 1 1 calc R . . . .
C22 C 0.7297(13) 0.0254(9) 0.5097(6) 0.111(4) Uani 1 1 d . . . . .
H22A H 0.731418 0.003009 0.457004 0.166 Uiso 1 1 calc GR . . . .
H22B H 0.637615 -0.039213 0.517962 0.166 Uiso 1 1 calc GR . . . .
H22C H 0.817352 0.024291 0.549077 0.166 Uiso 1 1 calc GR . . . .
C23 C 0.3016(8) 0.1672(6) 0.7669(4) 0.0560(19) Uani 1 1 d . . . . .
C24 C 0.2622(9) 0.2176(7) 0.8249(5) 0.071(2) Uani 1 1 d . . . . .
H24 H 0.241129 0.292305 0.817551 0.085 Uiso 1 1 calc R . . . .
C25 C 0.2535(10) 0.1598(8) 0.8933(5) 0.081(3) Uani 1 1 d . . . . .
H25 H 0.229975 0.197617 0.932485 0.098 Uiso 1 1 calc R . . . .
C26 C 0.2792(10) 0.0459(8) 0.9049(5) 0.080(3) Uani 1 1 d . . . . .
C27 C 0.3144(10) -0.0090(8) 0.8462(5) 0.076(2) Uani 1 1 d . . . . .
H27 H 0.328816 -0.087176 0.852142 0.091 Uiso 1 1 calc R . . . .
C28 C 0.3280(8) 0.0530(6) 0.7788(4) 0.061(2) Uani 1 1 d . . . . .
H28 H 0.355356 0.017533 0.740459 0.073 Uiso 1 1 calc R . . . .
C29 C 0.2970(15) -0.1217(11) 0.9884(7) 0.150(5) Uani 1 1 d . . . . .
H29A H 0.220201 -0.195487 0.948473 0.225 Uiso 1 1 calc GR . . . .
H29B H 0.291122 -0.143249 1.040642 0.225 Uiso 1 1 calc GR . . . .
H29C H 0.396741 -0.105606 0.985339 0.225 Uiso 1 1 calc GR . . . .
C30 C 0.7781(8) 0.5781(7) 0.9658(4) 0.0516(17) Uani 1 1 d . . . . .
C31 C 0.9122(9) 0.6109(8) 1.0255(5) 0.080(2) Uani 1 1 d . . . . .
H31 H 1.001638 0.677454 1.019958 0.096 Uiso 1 1 calc R . . . .
C32 C 0.9214(9) 0.5487(9) 1.0948(5) 0.081(2) Uani 1 1 d . . . . .
H32 H 1.014961 0.572230 1.134305 0.097 Uiso 1 1 calc R . . . .
C33 C 0.7864(9) 0.4506(8) 1.1029(4) 0.067(2) Uani 1 1 d . . . . .
C34 C 0.6527(10) 0.4182(8) 1.0415(5) 0.073(2) Uani 1 1 d . . . . .
H34 H 0.562719 0.350397 1.045562 0.088 Uiso 1 1 calc R . . . .
C35 C 0.6460(9) 0.4808(8) 0.9752(5) 0.065(2) Uani 1 1 d . . . . .
H35 H 0.552278 0.457993 0.936003 0.078 Uiso 1 1 calc R . . . .
C36 C 0.9213(11) 0.4123(11) 1.2279(5) 0.107(3) Uani 1 1 d . . . . .
H36A H 0.986594 0.387471 1.206714 0.161 Uiso 1 1 calc GR . . . .
H36B H 0.902541 0.364104 1.272060 0.161 Uiso 1 1 calc GR . . . .
H36C H 0.970342 0.507203 1.246123 0.161 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 C7 1.729(6) . ?
S1 C9 1.792(7) . ?
S2 C4 1.746(6) . ?
S2 C30 1.760(7) . ?
S3 C5 1.745(6) . ?
S3 C16 1.787(7) . ?
S4 C6 1.770(6) . ?
S4 C23 1.764(7) . ?
O1 C19 1.371(8) . ?
O1 C22 1.447(9) . ?
O2 C12 1.372(8) . ?
O2 C15 1.434(9) . ?
O3 C26 1.346(10) . ?
O3 C29 1.441(12) . ?
O4 C33 1.382(9) . ?
O4 C36 1.409(9) . ?
N1 C2 1.113(8) . ?
N2 C1 1.054(8) . ?
C1 C8 1.470(9) . ?
C2 C3 1.455(8) . ?
C3 C4 1.402(8) . ?
C3 C8 1.401(8) . ?
C4 C5 1.431(8) . ?
C5 C6 1.423(9) . ?
C6 C7 1.426(9) . ?
C7 C8 1.408(8) . ?
C9 C10 1.380(9) . ?
C9 C14 1.368(9) . ?
C10 C11 1.356(9) . ?
C11 C12 1.386(9) . ?
C12 C13 1.370(10) . ?
C13 C14 1.371(9) . ?
C16 C17 1.391(9) . ?
C16 C21 1.358(8) . ?
C17 C18 1.368(9) . ?
C18 C19 1.377(9) . ?
C19 C20 1.372(10) . ?
C20 C21 1.398(9) . ?
C23 C24 1.374(9) . ?
C23 C28 1.391(9) . ?
C24 C25 1.370(10) . ?
C25 C26 1.384(11) . ?
C26 C27 1.382(11) . ?
C27 C28 1.382(10) . ?
C30 C31 1.360(10) . ?
C30 C35 1.377(9) . ?
C31 C32 1.398(11) . ?
C32 C33 1.392(10) . ?
C33 C34 1.373(10) . ?
C34 C35 1.355(10) . ?

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
C7 S1 C9 106.5(3) . . ?
C4 S2 C30 107.8(3) . . ?
C5 S3 C16 103.5(3) . . ?
C23 S4 C6 101.3(3) . . ?
C19 O1 C22 116.9(6) . . ?
C12 O2 C15 116.2(6) . . ?
C26 O3 C29 118.5(8) . . ?
C33 O4 C36 116.7(7) . . ?
N2 C1 C8 173.6(9) . . ?
N1 C2 C3 173.8(8) . . ?
C4 C3 C2 120.4(6) . . ?
C8 C3 C2 118.0(6) . . ?
C8 C3 C4 121.4(5) . . ?
C3 C4 S2 117.1(4) . . ?
C3 C4 C5 118.5(6) . . ?
C5 C4 S2 124.3(5) . . ?
C4 C5 S3 117.2(5) . . ?
C6 C5 S3 124.1(5) . . ?
C6 C5 C4 118.7(6) . . ?
C5 C6 S4 121.4(5) . . ?
C5 C6 C7 121.9(6) . . ?
C7 C6 S4 116.6(5) . . ?
C6 C7 S1 125.2(5) . . ?
C8 C7 S1 117.9(5) . . ?
C8 C7 C6 116.9(6) . . ?
C3 C8 C1 118.4(5) . . ?
C3 C8 C7 121.4(6) . . ?
C7 C8 C1 119.9(6) . . ?
C10 C9 S1 115.7(5) . . ?
C14 C9 S1 125.6(5) . . ?
C14 C9 C10 118.7(6) . . ?
C11 C10 C9 120.4(7) . . ?
C10 C11 C12 121.2(6) . . ?
O2 C12 C11 126.0(7) . . ?
C13 C12 O2 116.0(7) . . ?
C13 C12 C11 118.0(7) . . ?
C12 C13 C14 120.7(7) . . ?
C9 C14 C13 120.9(6) . . ?
C17 C16 S3 122.3(5) . . ?
C21 C16 S3 117.7(5) . . ?
C21 C16 C17 119.8(6) . . ?
C18 C17 C16 119.4(6) . . ?
C17 C18 C19 120.7(7) . . ?
O1 C19 C18 114.8(7) . . ?
O1 C19 C20 124.7(6) . . ?
C20 C19 C18 120.5(7) . . ?
C19 C20 C21 118.5(6) . . ?
C16 C21 C20 121.0(7) . . ?
C24 C23 S4 122.8(6) . . ?
C24 C23 C28 117.8(7) . . ?
C28 C23 S4 119.3(5) . . ?
C25 C24 C23 121.3(7) . . ?
C24 C25 C26 120.8(8) . . ?
O3 C26 C25 117.0(8) . . ?
O3 C26 C27 124.0(8) . . ?
C27 C26 C25 118.9(8) . . ?
C26 C27 C28 119.6(7) . . ?
C27 C28 C23 121.5(7) . . ?
C31 C30 S2 115.4(6) . . ?
C31 C30 C35 118.1(7) . . ?
C35 C30 S2 126.3(6) . . ?
C30 C31 C32 122.8(8) . . ?
C33 C32 C31 118.1(7) . . ?
O4 C33 C32 123.5(7) . . ?
C34 C33 O4 118.3(8) . . ?
C34 C33 C32 118.1(8) . . ?
C35 C34 C33 122.9(8) . . ?
C34 C35 C30 120.0(7) . . ?

_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 1.536
_oxdiff_exptl_absorpt_empirical_full_min 0.550
