# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_zhu1-1
_database_code_depnum_ccdc_archive 'CCDC 2467274'
loop_
_audit_author_name
_audit_author_address
'Mingxin Wang'
;Southwest University
China
;
_audit_update_record             
;
2025-06-25 deposited with the CCDC.	2025-07-28 downloaded from the CCDC.
;
_audit_creation_date             2023-03-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014-1
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C62 H56 N2 O10 S2'
_chemical_formula_sum            'C62 H56 N2 O10 S2'
_chemical_formula_weight         1053.20
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     'C1 H1 O1 N1 S1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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                   12.3439(3)
_cell_length_b                   13.6032(4)
_cell_length_c                   34.0157(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5711.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12194
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.6420
_cell_measurement_theta_min      3.8430
_shelx_estimated_absorpt_T_max   0.724
_shelx_estimated_absorpt_T_min   0.626
_exptl_absorpt_coefficient_mu    1.326
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49136
_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_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2216
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.26
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            27357
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.502
_diffrn_reflns_theta_min         4.426
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0243
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -65.00  35.00   1.00    1.14    --  -35.97  19.00 120.00  100
  2  ω     28.00  90.00   1.00    1.14    --   35.97-126.00 -60.00   62
  3  ω    -31.00  53.00   1.00    1.14    --   35.97 -57.00 -60.00   84
  4  ω     39.00 106.00   1.00    4.55    --  107.97 -95.00 120.00   67
  5  ω     39.00 106.00   1.00    4.55    --  107.97 -95.00-150.00   67
  6  ω     41.00 126.00   1.00    4.55    --  107.97 -61.00 -60.00   85
  7  ω     39.00 106.00   1.00    4.55    --  107.97 -95.00  90.00   67
  8  ω    103.00 176.00   1.00    4.55    --  107.97  77.00 120.00   73
  9  ω     41.00 126.00   1.00    4.55    --  107.97 -61.00-120.00   85
 10  ω     39.00 106.00   1.00    4.55    --  107.97 -95.00 -30.00   67
 11  ω   -103.00 -19.00   1.00    1.14    --  -35.97 -57.00  30.00   84
 12  ω   -103.00 -19.00   1.00    1.14    --  -35.97 -57.00 120.00   84
 13  ω   -103.00 -19.00   1.00    1.14    --  -35.97 -57.00 -60.00   84
 14  ω     39.00 163.00   1.00    4.55    --  107.97   0.00  60.00  124
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0283312000
_diffrn_orient_matrix_UB_12      -0.0526822000
_diffrn_orient_matrix_UB_13      -0.0387628000
_diffrn_orient_matrix_UB_21      -0.1006720000
_diffrn_orient_matrix_UB_22      -0.0455828000
_diffrn_orient_matrix_UB_23      0.0195984000
_diffrn_orient_matrix_UB_31      -0.0680696000
_diffrn_orient_matrix_UB_32      0.0892751000
_diffrn_orient_matrix_UB_33      -0.0128667000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4851
_reflns_number_total             5563
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.212
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         5563
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0572
_refine_ls_restrained_S_all      1.096
_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)+(0.0764P)²+3.3848P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1545
_refine_ls_wR_factor_ref         0.1720
_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 Secondary CH2 refined with riding coordinates:
 C30(H30A,H30B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C8(H8), C9(H9), C11(H11), C12(H12), C16(H16),
 C17(H17), C19(H19), C20(H20), C22(H22), C27(H27)
2.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C28(H28A,H28B,H28C), C31(H31A,H31B,
 H31C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.75735(5) 0.04270(4) 0.57139(2) 0.04770(19) Uani 1 1 d . . . . .
O1 O 1.58869(19) 0.31334(18) 0.65957(8) 0.0913(8) Uani 1 1 d . . . . .
O2 O 1.1598(2) -0.0687(2) 0.82844(7) 0.1022(9) Uani 1 1 d . . . . .
O3 O 0.6941(2) 0.23473(14) 0.49195(6) 0.0770(7) Uani 1 1 d . . . . .
O4 O 0.76283(14) 0.04951(14) 0.45508(5) 0.0545(4) Uani 1 1 d . . . . .
O5 O 0.63633(16) 0.08188(16) 0.41014(5) 0.0661(5) Uani 1 1 d . . . . .
N1 N 1.19339(18) 0.1265(2) 0.68501(6) 0.0621(6) Uani 1 1 d . . . . .
C1 C 1.3549(2) 0.1505(2) 0.64452(8) 0.0592(7) Uani 1 1 d . . . . .
H1 H 1.3299 0.1029 0.6271 0.071 Uiso 1 1 calc R . . . .
C2 C 1.4530(2) 0.1962(2) 0.63746(9) 0.0623(7) Uani 1 1 d . . . . .
H2 H 1.4929 0.1801 0.6152 0.075 Uiso 1 1 calc R . . . .
C3 C 1.4915(2) 0.2657(2) 0.66343(9) 0.0614(7) Uani 1 1 d . . . . .
C4 C 1.4303(3) 0.2902(2) 0.69598(10) 0.0694(8) Uani 1 1 d . . . . .
H4 H 1.4557 0.3372 0.7136 0.083 Uiso 1 1 calc R . . . .
C5 C 1.3324(2) 0.2456(2) 0.70253(8) 0.0646(7) Uani 1 1 d . . . . .
H5 H 1.2915 0.2633 0.7244 0.078 Uiso 1 1 calc R . . . .
C6 C 1.2935(2) 0.1744(2) 0.67696(7) 0.0527(6) Uani 1 1 d . . . . .
C7 C 1.1823(2) 0.0778(2) 0.72197(7) 0.0536(6) Uani 1 1 d . . . . .
C8 C 1.2611(2) 0.0132(3) 0.73449(8) 0.0659(8) Uani 1 1 d . . . . .
H8 H 1.3211 0.0013 0.7186 0.079 Uiso 1 1 calc R . . . .
C9 C 1.2522(3) -0.0342(3) 0.77024(9) 0.0739(9) Uani 1 1 d . . . . .
H9 H 1.3064 -0.0769 0.7786 0.089 Uiso 1 1 calc R . . . .
C10 C 1.1625(3) -0.0178(3) 0.79359(8) 0.0673(8) Uani 1 1 d . . . . .
C11 C 1.0840(2) 0.0469(3) 0.78161(8) 0.0681(8) Uani 1 1 d . . . . .
H11 H 1.0238 0.0584 0.7974 0.082 Uiso 1 1 calc R . . . .
C12 C 1.0946(2) 0.0948(2) 0.74605(8) 0.0647(7) Uani 1 1 d . . . . .
H12 H 1.0416 0.1393 0.7382 0.078 Uiso 1 1 calc R . . . .
C13 C 1.6646(3) 0.2746(3) 0.63265(15) 0.1115(16) Uani 1 1 d . . . . .
H13A H 1.6344 0.2759 0.6066 0.167 Uiso 1 1 calc GR . . . .
H13B H 1.6815 0.2081 0.6397 0.167 Uiso 1 1 calc GR . . . .
H13C H 1.7294 0.3136 0.6333 0.167 Uiso 1 1 calc GR . . . .
C14 C 1.0633(3) -0.0738(4) 0.84890(12) 0.1040(14) Uani 1 1 d . . . . .
H14A H 1.0089 -0.1033 0.8326 0.156 Uiso 1 1 calc GR . . . .
H14B H 1.0409 -0.0087 0.8562 0.156 Uiso 1 1 calc GR . . . .
H14C H 1.0732 -0.1129 0.8721 0.156 Uiso 1 1 calc GR . . . .
C15 C 1.1084(2) 0.1293(2) 0.65783(7) 0.0504(6) Uani 1 1 d . . . . .
C16 C 1.1068(2) 0.1991(2) 0.62787(7) 0.0542(6) Uani 1 1 d . . . . .
H16 H 1.1626 0.2447 0.6260 0.065 Uiso 1 1 calc R . . . .
C17 C 1.0227(2) 0.20117(19) 0.60073(7) 0.0518(6) Uani 1 1 d . . . . .
H17 H 1.0239 0.2476 0.5807 0.062 Uiso 1 1 calc R . . . .
C18 C 0.9365(2) 0.13539(18) 0.60284(6) 0.0469(5) Uani 1 1 d . . . . .
C19 C 0.9381(2) 0.0667(2) 0.63321(7) 0.0569(6) Uani 1 1 d . . . . .
H19 H 0.8807 0.0229 0.6357 0.068 Uiso 1 1 calc R . . . .
C20 C 1.0225(2) 0.0621(2) 0.65969(8) 0.0594(7) Uani 1 1 d . . . . .
H20 H 1.0224 0.0137 0.6790 0.071 Uiso 1 1 calc R . . . .
C21 C 0.84885(19) 0.13861(18) 0.57397(6) 0.0451(5) Uani 1 1 d . . . . .
C22 C 0.8259(2) 0.20718(18) 0.54607(7) 0.0546(6) Uani 1 1 d . . . . .
H22 H 0.8656 0.2647 0.5428 0.066 Uiso 1 1 calc R . . . .
C23 C 0.7357(2) 0.18240(18) 0.52244(7) 0.0513(6) Uani 1 1 d . . . . .
C24 C 0.68960(19) 0.09496(17) 0.53229(6) 0.0445(5) Uani 1 1 d . . . . .
C25 C 0.59540(19) 0.04560(15) 0.51496(6) 0.0402(5) Uani 1 1 d . . . . .
C26 C 0.58047(18) 0.03370(15) 0.47410(6) 0.0399(5) Uani 1 1 d . . . . .
C27 C 0.48631(19) -0.00991(16) 0.46046(6) 0.0419(5) Uani 1 1 d . . . . .
H27 H 0.4770 -0.0158 0.4334 0.050 Uiso 1 1 calc R . . . .
C28 C 0.7342(4) 0.3292(3) 0.48503(12) 0.1015(15) Uani 1 1 d . . . . .
H28A H 0.6958 0.3583 0.4634 0.152 Uiso 1 1 calc GR . . . .
H28B H 0.8099 0.3255 0.4788 0.152 Uiso 1 1 calc GR . . . .
H28C H 0.7244 0.3688 0.5081 0.152 Uiso 1 1 calc GR . . . .
C29 C 0.66213(19) 0.05933(16) 0.44312(7) 0.0440(5) Uani 1 1 d . . . . .
C30 C 0.8475(3) 0.0759(3) 0.42740(9) 0.0756(9) Uani 1 1 d . . . . .
H30A H 0.8301 0.1377 0.4147 0.091 Uiso 1 1 calc R . . . .
H30B H 0.8543 0.0256 0.4073 0.091 Uiso 1 1 calc R . . . .
C31 C 0.9502(3) 0.0851(4) 0.44949(13) 0.1017(13) Uani 1 1 d . . . . .
H31A H 1.0080 0.1003 0.4316 0.153 Uiso 1 1 calc GR . . . .
H31B H 0.9656 0.0243 0.4626 0.153 Uiso 1 1 calc GR . . . .
H31C H 0.9437 0.1368 0.4686 0.153 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 C21 1.728(2) . ?
S1 C24 1.724(2) . ?
O1 C3 1.370(3) . ?
O1 C13 1.412(4) . ?
O2 C10 1.373(3) . ?
O2 C14 1.381(4) . ?
O3 C23 1.358(3) . ?
O3 C28 1.397(4) . ?
O4 C29 1.315(3) . ?
O4 C30 1.452(3) . ?
O5 C29 1.206(3) . ?
N1 C6 1.424(3) . ?
N1 C7 1.428(3) . ?
N1 C15 1.399(3) . ?
C1 C2 1.382(4) . ?
C1 C6 1.377(4) . ?
C2 C3 1.378(4) . ?
C3 C4 1.381(4) . ?
C4 C5 1.371(4) . ?
C5 C6 1.387(4) . ?
C7 C8 1.378(4) . ?
C7 C12 1.378(4) . ?
C8 C9 1.380(4) . ?
C9 C10 1.381(4) . ?
C10 C11 1.370(4) . ?
C11 C12 1.380(4) . ?
C15 C16 1.393(3) . ?
C15 C20 1.402(4) . ?
C16 C17 1.390(3) . ?
C17 C18 1.391(3) . ?
C18 C19 1.393(3) . ?
C18 C21 1.462(3) . ?
C19 C20 1.379(4) . ?
C21 C22 1.361(3) . ?
C22 C23 1.414(3) . ?
C23 C24 1.360(3) . ?
C24 C25 1.466(3) . ?
C25 C26 1.411(3) . ?
C25 C27 1.397(3) 5_656 ?
C26 C27 1.385(3) . ?
C26 C29 1.499(3) . ?
C27 C25 1.397(3) 5_656 ?
C30 C31 1.479(5) . ?

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
C24 S1 C21 92.57(11) . . ?
C3 O1 C13 117.8(3) . . ?
C10 O2 C14 118.7(3) . . ?
C23 O3 C28 118.5(2) . . ?
C29 O4 C30 117.1(2) . . ?
C6 N1 C7 117.7(2) . . ?
C15 N1 C6 120.8(2) . . ?
C15 N1 C7 121.5(2) . . ?
C6 C1 C2 121.0(3) . . ?
C3 C2 C1 120.0(3) . . ?
O1 C3 C2 124.4(3) . . ?
O1 C3 C4 116.2(3) . . ?
C2 C3 C4 119.4(3) . . ?
C5 C4 C3 120.4(3) . . ?
C4 C5 C6 120.8(3) . . ?
C1 C6 N1 121.6(2) . . ?
C1 C6 C5 118.5(2) . . ?
C5 C6 N1 119.9(3) . . ?
C8 C7 N1 120.1(2) . . ?
C12 C7 N1 121.4(3) . . ?
C12 C7 C8 118.6(2) . . ?
C7 C8 C9 120.9(3) . . ?
C8 C9 C10 119.6(3) . . ?
O2 C10 C9 115.7(3) . . ?
C11 C10 O2 124.3(3) . . ?
C11 C10 C9 120.0(3) . . ?
C10 C11 C12 119.8(3) . . ?
C7 C12 C11 121.1(3) . . ?
N1 C15 C20 121.3(2) . . ?
C16 C15 N1 120.9(2) . . ?
C16 C15 C20 117.8(2) . . ?
C17 C16 C15 120.7(2) . . ?
C16 C17 C18 121.6(2) . . ?
C17 C18 C19 117.3(2) . . ?
C17 C18 C21 120.8(2) . . ?
C19 C18 C21 121.9(2) . . ?
C20 C19 C18 121.7(2) . . ?
C19 C20 C15 120.8(2) . . ?
C18 C21 S1 119.69(18) . . ?
C22 C21 S1 110.25(17) . . ?
C22 C21 C18 130.0(2) . . ?
C21 C22 C23 113.4(2) . . ?
O3 C23 C22 127.3(2) . . ?
O3 C23 C24 119.2(2) . . ?
C24 C23 C22 113.4(2) . . ?
C23 C24 S1 110.35(17) . . ?
C23 C24 C25 129.3(2) . . ?
C25 C24 S1 120.39(17) . . ?
C26 C25 C24 123.5(2) . . ?
C27 C25 C24 119.40(19) 5_656 . ?
C27 C25 C26 117.1(2) 5_656 . ?
C25 C26 C29 125.3(2) . . ?
C27 C26 C25 119.2(2) . . ?
C27 C26 C29 115.36(19) . . ?
C26 C27 C25 123.7(2) . 5_656 ?
O4 C29 C26 113.23(19) . . ?
O5 C29 O4 124.3(2) . . ?
O5 C29 C26 122.4(2) . . ?
O4 C30 C31 108.0(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 2.018
_oxdiff_exptl_absorpt_empirical_full_min 0.528
####################################################################### 
# 
# 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_zhu-1-2
_database_code_depnum_ccdc_archive 'CCDC 2467275'
loop_
_audit_author_name
_audit_author_address
'Mingxin Wang'
;Southwest University
China
;
_audit_update_record             
;
2025-06-25 deposited with the CCDC.	2025-07-28 downloaded from the CCDC.
;
_audit_creation_date             2023-04-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014-1
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C62 H56 N2 O10 S2'
_chemical_formula_sum            'C62 H56 N2 O10 S2'
_chemical_formula_weight         1053.20
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     'C1 H1 O1 N1 S1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.07288(17)
_cell_length_b                   9.12411(14)
_cell_length_c                   20.1718(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.9443(12)
_cell_angle_gamma                90
_cell_volume                     2740.43(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14788
_cell_measurement_temperature    291.2(2)
_cell_measurement_theta_max      71.6750
_cell_measurement_theta_min      5.3170
_shelx_estimated_absorpt_T_max   0.698
_shelx_estimated_absorpt_T_min   0.588
_exptl_absorpt_coefficient_mu    1.382
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51642
_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_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1108
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.28
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            26279
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.874
_diffrn_reflns_theta_min         3.418
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      291.2(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0243
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -55.00  33.00   1.00    1.00    --  -35.97  38.00  30.00   88
  2  ω   -105.00  33.00   1.00    1.00    --  -35.97   0.00 -30.00  138
  3  ω     19.00 103.00   1.00    1.00    --   35.97  57.00 150.00   84
  4  ω     28.00  90.00   1.00    1.00    --   35.97-126.00 150.00   62
  5  ω    103.00 176.00   1.00    2.56    --  107.97  77.00 -30.00   73
  6  ω     40.00 125.00   1.00    2.56    --  107.97 -45.00-120.00   85
  7  ω     39.00 106.00   1.00    2.56    --  107.97 -95.00   0.00   67
  8  ω     87.00 178.00   1.00    2.56    --  107.97  30.00 120.00   91
  9  ω     40.00 125.00   1.00    2.56    --  107.97 -45.00-180.00   85
 10  ω     41.00 126.00   1.00    2.56    --  107.97 -61.00 150.00   85
 11  ω     39.00 106.00   1.00    2.56    --  107.97 -95.00  30.00   67
 12  ω     40.00 125.00   1.00    2.56    --  107.97 -45.00 -30.00   85
 13  ω   -105.00 -17.00   1.00    1.00    --  -35.97 -38.00-120.00   88
 14  ω   -103.00 -19.00   1.00    1.00    --  -35.97 -57.00 -30.00   84
 15  ω     28.00  90.00   1.00    1.00    --   35.97-126.00 -60.00   62
 16  ω     70.00 178.00   1.00    2.56    --  107.97  15.00-150.00  108
 17  ω     87.00 178.00   1.00    2.56    --  107.97  30.00  60.00   91
 18  ω     38.00 109.00   1.00    2.56    --  107.97-112.00-180.00   71
 19  ω    104.00 178.00   1.00    2.56    --  107.97 112.00-120.00   74
 20  ω     87.00 178.00   1.00    2.56    --  107.97  30.00   0.00   91
 21  ω     70.00 178.00   1.00    2.56    --  107.97  15.00 -60.00  108
 22  ω   -103.00 -19.00   1.00    1.00    --  -35.97 -57.00-150.00   84
 23  ω     19.00 103.00   1.00    1.00    --   35.97  57.00  90.00   84
 24  ω    -21.00  63.00   1.00    1.00    --   35.97 -77.00 120.00   84
 25  ω     90.00 117.00   1.00    2.56    --  107.97  61.00 -60.00   27
 26  ω     39.00 106.00   1.00    2.56    --  107.97 -95.00 -90.00   67
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0121124000
_diffrn_orient_matrix_UB_12      0.0221987000
_diffrn_orient_matrix_UB_13      0.0765877000
_diffrn_orient_matrix_UB_21      0.0935688000
_diffrn_orient_matrix_UB_22      0.0667545000
_diffrn_orient_matrix_UB_23      -0.0013822000
_diffrn_orient_matrix_UB_31      -0.0424914000
_diffrn_orient_matrix_UB_32      0.1534696000
_diffrn_orient_matrix_UB_33      -0.0104712000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4861
_reflns_number_total             5329
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.648
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         5329
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0508
_refine_ls_restrained_S_all      1.034
_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)+(0.0684P)²+1.3945P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1357
_refine_ls_wR_factor_ref         0.1390
_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 Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C8(H8), C9(H9), C11(H11), C12(H12), C15(H15),
 C16(H16), C18(H18), C19(H19), C22(H22), C28(H28)
2.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C14(H14A,H14B,H14C), C27(H27A,H27B,H27C), C31(H31A,H31B,H31C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.74583(3) 0.12412(6) 0.00743(2) 0.04331(15) Uani 1 1 d . . . . .
O1 O 0.14367(14) 0.2860(3) 0.26538(10) 0.0970(7) Uani 1 1 d . . . . .
O2 O 0.12777(14) 0.4598(2) -0.20897(9) 0.0822(6) Uani 1 1 d . . . . .
O3 O 0.85834(11) 0.0051(3) 0.23734(8) 0.0814(6) Uani 1 1 d . . . . .
O4 O 0.97513(9) 0.0077(2) 0.18215(8) 0.0705(5) Uani 1 1 d . . . . .
O5 O 0.91322(10) 0.26384(17) -0.02984(9) 0.0645(5) Uani 1 1 d . . . . .
N1 N 0.31854(10) 0.3078(2) 0.04133(9) 0.0553(5) Uani 1 1 d . . . . .
C1 C 0.26917(18) 0.3732(4) 0.21395(14) 0.0831(9) Uani 1 1 d . . . . .
H1 H 0.2954 0.4200 0.2531 0.100 Uiso 1 1 calc R . . . .
C2 C 0.31010(16) 0.3781(4) 0.15697(14) 0.0771(8) Uani 1 1 d . . . . .
H2 H 0.3634 0.4300 0.1582 0.092 Uiso 1 1 calc R . . . .
C3 C 0.27356(12) 0.3077(3) 0.09865(11) 0.0487(5) Uani 1 1 d . . . . .
C4 C 0.19349(13) 0.2340(3) 0.09763(11) 0.0527(5) Uani 1 1 d . . . . .
H4 H 0.1675 0.1861 0.0587 0.063 Uiso 1 1 calc R . . . .
C5 C 0.15148(15) 0.2305(3) 0.15367(12) 0.0632(6) Uani 1 1 d . . . . .
H5 H 0.0970 0.1816 0.1520 0.076 Uiso 1 1 calc R . . . .
C6 C 0.18965(15) 0.2988(3) 0.21209(12) 0.0658(7) Uani 1 1 d . . . . .
C7 C 0.1854(3) 0.3383(6) 0.32838(17) 0.1356(18) Uani 1 1 d . . . . .
H7A H 0.1987 0.4406 0.3250 0.203 Uiso 1 1 calc GR . . . .
H7B H 0.2401 0.2850 0.3422 0.203 Uiso 1 1 calc GR . . . .
H7C H 0.1458 0.3247 0.3608 0.203 Uiso 1 1 calc GR . . . .
C8 C 0.16992(15) 0.5165(3) -0.09012(12) 0.0583(5) Uani 1 1 d . . . . .
H8 H 0.1350 0.6010 -0.0936 0.070 Uiso 1 1 calc R . . . .
C9 C 0.21887(14) 0.4760(2) -0.02855(11) 0.0536(5) Uani 1 1 d . . . . .
H9 H 0.2169 0.5348 0.0089 0.064 Uiso 1 1 calc R . . . .
C10 C 0.27011(12) 0.3503(2) -0.02208(11) 0.0457(4) Uani 1 1 d . . . . .
C11 C 0.27267(13) 0.2651(2) -0.07908(12) 0.0525(5) Uani 1 1 d . . . . .
H11 H 0.3068 0.1797 -0.0757 0.063 Uiso 1 1 calc R . . . .
C12 C 0.22555(15) 0.3053(3) -0.14011(12) 0.0562(5) Uani 1 1 d . . . . .
H12 H 0.2286 0.2478 -0.1777 0.067 Uiso 1 1 calc R . . . .
C13 C 0.17350(14) 0.4308(3) -0.14607(12) 0.0547(5) Uani 1 1 d . . . . .
C14 C 0.0701(4) 0.5811(5) -0.2160(2) 0.154(2) Uani 1 1 d . . . . .
H14A H 0.0251 0.5681 -0.2548 0.231 Uiso 1 1 calc GR . . . .
H14B H 0.1040 0.6683 -0.2212 0.231 Uiso 1 1 calc GR . . . .
H14C H 0.0416 0.5901 -0.1768 0.231 Uiso 1 1 calc GR . . . .
C15 C 0.53251(14) 0.1198(3) 0.10395(12) 0.0578(6) Uani 1 1 d . . . . .
H15 H 0.5548 0.0536 0.1375 0.069 Uiso 1 1 calc R . . . .
C16 C 0.44322(13) 0.1615(3) 0.09681(12) 0.0601(6) Uani 1 1 d . . . . .
H16 H 0.4064 0.1226 0.1254 0.072 Uiso 1 1 calc R . . . .
C17 C 0.40802(12) 0.2607(2) 0.04742(10) 0.0459(4) Uani 1 1 d . . . . .
C18 C 0.46451(12) 0.3137(2) 0.00478(11) 0.0484(5) Uani 1 1 d . . . . .
H18 H 0.4421 0.3791 -0.0291 0.058 Uiso 1 1 calc R . . . .
C19 C 0.55343(12) 0.2710(2) 0.01187(10) 0.0473(5) Uani 1 1 d . . . . .
H19 H 0.5897 0.3075 -0.0176 0.057 Uiso 1 1 calc R . . . .
C20 C 0.58965(11) 0.1746(2) 0.06208(10) 0.0427(4) Uani 1 1 d . . . . .
C21 C 0.68526(11) 0.1337(2) 0.07317(10) 0.0407(4) Uani 1 1 d . . . . .
C22 C 0.73790(12) 0.0992(2) 0.13169(10) 0.0429(4) Uani 1 1 d . . . . .
H22 H 0.7172 0.0981 0.1728 0.051 Uiso 1 1 calc R . . . .
C23 C 0.82810(11) 0.0649(2) 0.12444(9) 0.0406(4) Uani 1 1 d . . . . .
C24 C 0.84354(11) 0.0750(2) 0.05895(9) 0.0380(4) Uani 1 1 d . . . . .
C25 C 0.89688(13) 0.0241(3) 0.18244(10) 0.0495(5) Uani 1 1 d . . . . .
C26 C 0.9159(2) -0.0448(5) 0.29881(16) 0.1003(12) Uani 1 1 d . . . . .
H26A H 0.8791 -0.0879 0.3291 0.120 Uiso 1 1 calc R . . . .
H26B H 0.9573 -0.1189 0.2877 0.120 Uiso 1 1 calc R . . . .
C27 C 0.9658(3) 0.0784(5) 0.33121(16) 0.1165(16) Uani 1 1 d . . . . .
H27A H 1.0058 0.1156 0.3026 0.175 Uiso 1 1 calc GR . . . .
H27B H 0.9999 0.0469 0.3730 0.175 Uiso 1 1 calc GR . . . .
H27C H 0.9247 0.1541 0.3396 0.175 Uiso 1 1 calc GR . . . .
C28 C 0.96708(11) -0.0943(2) 0.04383(10) 0.0408(4) Uani 1 1 d . . . . .
H28 H 0.9448 -0.1586 0.0730 0.049 Uiso 1 1 calc R . . . .
C29 C 0.92418(11) 0.0392(2) 0.02883(9) 0.0376(4) Uani 1 1 d . . . . .
C30 C 0.95750(12) 0.1338(2) -0.01623(10) 0.0414(4) Uani 1 1 d . . . . .
C31 C 0.9406(2) 0.3553(4) -0.0796(2) 0.1075(14) Uani 1 1 d . . . . .
H31A H 0.9420 0.2995 -0.1198 0.161 Uiso 1 1 calc GR . . . .
H31B H 0.9995 0.3933 -0.0638 0.161 Uiso 1 1 calc GR . . . .
H31C H 0.8990 0.4350 -0.0890 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 C21 1.7251(18) . ?
S1 C24 1.7245(17) . ?
O1 C6 1.371(3) . ?
O1 C7 1.411(4) . ?
O2 C13 1.372(3) . ?
O2 C14 1.401(4) . ?
O3 C25 1.339(3) . ?
O3 C26 1.470(3) . ?
O4 C25 1.190(2) . ?
O5 C30 1.368(2) . ?
O5 C31 1.416(3) . ?
N1 C3 1.428(2) . ?
N1 C10 1.424(3) . ?
N1 C17 1.403(2) . ?
C1 C2 1.387(4) . ?
C1 C6 1.373(4) . ?
C2 C3 1.378(3) . ?
C3 C4 1.379(3) . ?
C4 C5 1.379(3) . ?
C5 C6 1.378(3) . ?
C8 C9 1.393(3) . ?
C8 C13 1.381(3) . ?
C9 C10 1.377(3) . ?
C10 C11 1.394(3) . ?
C11 C12 1.372(3) . ?
C12 C13 1.383(3) . ?
C15 C16 1.384(3) . ?
C15 C20 1.390(3) . ?
C16 C17 1.389(3) . ?
C17 C18 1.388(3) . ?
C18 C19 1.382(2) . ?
C19 C20 1.387(3) . ?
C20 C21 1.472(2) . ?
C21 C22 1.353(3) . ?
C22 C23 1.425(2) . ?
C23 C24 1.380(2) . ?
C23 C25 1.485(3) . ?
C24 C29 1.478(2) . ?
C26 C27 1.450(6) . ?
C28 C29 1.390(3) . ?
C28 C30 1.389(2) 3_755 ?
C29 C30 1.402(3) . ?
C30 C28 1.389(2) 3_755 ?

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
C24 S1 C21 93.11(8) . . ?
C6 O1 C7 117.9(3) . . ?
C13 O2 C14 117.4(2) . . ?
C25 O3 C26 117.55(19) . . ?
C30 O5 C31 117.80(17) . . ?
C10 N1 C3 119.06(15) . . ?
C17 N1 C3 119.98(17) . . ?
C17 N1 C10 120.91(16) . . ?
C6 C1 C2 119.5(2) . . ?
C3 C2 C1 121.5(2) . . ?
C2 C3 N1 120.90(19) . . ?
C2 C3 C4 118.2(2) . . ?
C4 C3 N1 120.87(19) . . ?
C3 C4 C5 120.8(2) . . ?
C6 C5 C4 120.4(2) . . ?
O1 C6 C1 124.5(2) . . ?
O1 C6 C5 115.9(2) . . ?
C1 C6 C5 119.6(2) . . ?
C13 C8 C9 119.7(2) . . ?
C10 C9 C8 121.2(2) . . ?
C9 C10 N1 120.89(19) . . ?
C9 C10 C11 118.3(2) . . ?
C11 C10 N1 120.85(18) . . ?
C12 C11 C10 120.93(19) . . ?
C11 C12 C13 120.5(2) . . ?
O2 C13 C8 124.7(2) . . ?
O2 C13 C12 115.9(2) . . ?
C8 C13 C12 119.4(2) . . ?
C16 C15 C20 121.5(2) . . ?
C15 C16 C17 120.69(19) . . ?
C16 C17 N1 121.16(17) . . ?
C18 C17 N1 120.86(18) . . ?
C18 C17 C16 117.97(17) . . ?
C19 C18 C17 121.07(19) . . ?
C18 C19 C20 121.31(17) . . ?
C15 C20 C21 120.05(18) . . ?
C19 C20 C15 117.46(16) . . ?
C19 C20 C21 122.46(17) . . ?
C20 C21 S1 121.25(14) . . ?
C22 C21 S1 110.51(13) . . ?
C22 C21 C20 128.25(17) . . ?
C21 C22 C23 113.64(16) . . ?
C22 C23 C25 122.32(16) . . ?
C24 C23 C22 112.91(16) . . ?
C24 C23 C25 124.76(15) . . ?
C23 C24 S1 109.82(12) . . ?
C23 C24 C29 130.61(16) . . ?
C29 C24 S1 119.32(13) . . ?
O3 C25 C23 110.15(16) . . ?
O4 C25 O3 123.06(19) . . ?
O4 C25 C23 126.78(19) . . ?
C27 C26 O3 109.7(3) . . ?
C30 C28 C29 121.46(17) 3_755 . ?
C28 C29 C24 119.28(16) . . ?
C28 C29 C30 118.63(15) . . ?
C30 C29 C24 122.06(16) . . ?
O5 C30 C28 123.27(17) . 3_755 ?
O5 C30 C29 116.82(15) . . ?
C28 C30 C29 119.90(17) 3_755 . ?


_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 1.592
_oxdiff_exptl_absorpt_empirical_full_min 0.671
