# Supplementary Information (SI) for ChemComm.
# 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. 
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data_zqw20230821-1_auto
_database_code_depnum_ccdc_archive 'CCDC 2411224'
loop_
_audit_author_name
_audit_author_address
'Zheng-Chun Yin'
;USTC
China
;
_audit_update_record             
;
2024-12-18 deposited with the CCDC.	2025-03-12 downloaded from the CCDC.
;
_audit_creation_date             2023-08-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C S2, C69 H9 N O2'
_chemical_formula_sum            'C70 H9 N O2 S2'
_chemical_formula_weight         959.90
_chemical_melting_point          ?
_chemical_oxdiff_formula         C70H6O2N1
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/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                   12.8911(2)
_cell_length_b                   14.7000(2)
_cell_length_c                   20.0129(4)
_cell_angle_alpha                90
_cell_angle_beta                 105.966(2)
_cell_angle_gamma                90
_cell_volume                     3646.14(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4803
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.7760
_cell_measurement_theta_min      4.6530
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.867
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.29635
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.110a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            14855
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.078
_diffrn_reflns_theta_min         3.566
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2169
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -1.00  33.00   1.00    4.00    --  -41.76  38.00  30.00   34
  2  ω    -66.00 -31.00   1.00    4.00    --  -41.76  38.00  30.00   35
  3  ω    -83.00  -6.00   1.00    4.00    --  -41.76 125.00 150.00   77
  4  ω   -114.00 -20.00   1.00    4.00    --  -41.76 -38.00  60.00   94
  5  ω    113.00 153.00   1.00    8.00    --  106.05  77.00  90.00   40
  6  ω     55.00 134.00   1.00    8.00    --  106.05 -77.00 150.00   79
  7  ω     34.00 127.00   1.00    8.00    --  106.05 -45.00   0.00   93
  8  ω     39.00 134.00   1.00    8.00    --  106.05 -61.00 -90.00   95
  9  ω     71.00 111.00   1.00    8.00    --  106.05-125.00  90.00   40
 10  ω     56.00 102.00   1.00    8.00    --  106.05-125.00-180.00   46
 11  ω    127.00 175.00   1.00    8.00    --  106.05  30.00-120.00   48
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0370747000
_diffrn_orient_matrix_UB_12      -0.0881682000
_diffrn_orient_matrix_UB_13      0.0412499000
_diffrn_orient_matrix_UB_21      -0.0996064000
_diffrn_orient_matrix_UB_22      -0.0500746000
_diffrn_orient_matrix_UB_23      -0.0454100000
_diffrn_orient_matrix_UB_31      0.0644500000
_diffrn_orient_matrix_UB_32      -0.0265526000
_diffrn_orient_matrix_UB_33      -0.0514365000
_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                5317
_reflns_number_total             7077
_reflns_odcompleteness_completeness 99.91
_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 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_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         0.301
_refine_diff_density_min         -0.592
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     677
_refine_ls_number_reflns         7077
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0488
_refine_ls_restrained_S_all      1.014
_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)+(0.0739P)²+0.8520P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1228
_refine_ls_wR_factor_ref         0.1363
_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:
 C020(H02A,H02B)
2.b Aromatic/amide H refined with riding coordinates:
 C00G(H00G), C01B(H01B), C01S(H01S), C01Y(H01Y)
2.c Idealised Me refined as rotating group:
 C023(H02C,H02D,H02E)
;
_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
S001 S 0.79756(9) 0.43429(7) 0.15594(4) 0.0797(3) Uani 1 1 d . . . . .
S002 S 0.95727(9) 0.39351(8) 0.29678(5) 0.0853(3) Uani 1 1 d . . . . .
O003 O 0.80832(14) 0.35303(11) 0.66255(8) 0.0396(4) Uani 1 1 d . . . . .
O004 O 0.78419(18) 0.50406(12) 0.66550(8) 0.0524(5) Uani 1 1 d . . . . .
N005 N 0.72909(15) 0.38549(11) 0.44594(9) 0.0299(4) Uani 1 1 d . . . . .
C006 C 0.61800(17) 0.51692(13) 0.38739(10) 0.0290(4) Uani 1 1 d . . . . .
C007 C 0.84225(16) 0.58781(13) 0.53821(10) 0.0263(4) Uani 1 1 d . . . . .
C008 C 0.75273(16) 0.35928(14) 0.51469(10) 0.0264(4) Uani 1 1 d . . . . .
C009 C 0.70167(18) 0.65959(14) 0.57032(10) 0.0293(4) Uani 1 1 d . . . . .
C00A C 0.74661(16) 0.52190(13) 0.51574(10) 0.0252(4) Uani 1 1 d . . . . .
C00B C 0.80493(18) 0.51987(13) 0.39927(11) 0.0286(4) Uani 1 1 d . . . . .
C00C C 0.65604(17) 0.58390(13) 0.52664(10) 0.0273(4) Uani 1 1 d . . . . .
C00D C 0.55769(17) 0.59344(14) 0.47990(12) 0.0314(5) Uani 1 1 d . . . . .
C00E C 0.81633(18) 0.66163(14) 0.57753(10) 0.0292(4) Uani 1 1 d . . . . .
C00F C 0.72465(17) 0.48635(13) 0.43761(10) 0.0261(4) Uani 1 1 d . . . . .
C00G C 0.75876(17) 0.26318(14) 0.52713(12) 0.0311(5) Uani 1 1 d . . . . .
H00G H 0.7753 0.2412 0.5724 0.037 Uiso 1 1 calc R . . . .
C00H C 0.63431(19) 0.53897(14) 0.32111(11) 0.0332(5) Uani 1 1 d . . . . .
C00I C 0.89810(17) 0.56553(14) 0.43080(12) 0.0312(5) Uani 1 1 d . . . . .
C00J C 0.76441(17) 0.43362(13) 0.55808(10) 0.0278(4) Uani 1 1 d . . . . .
C00K C 0.91780(16) 0.60039(14) 0.50268(11) 0.0298(4) Uani 1 1 d . . . . .
C00L C 0.6456(2) 0.74078(15) 0.56853(12) 0.0356(5) Uani 1 1 d . . . . .
C00M C 0.78671(18) 0.43569(14) 0.63296(11) 0.0308(5) Uani 1 1 d . . . . .
C00N C 0.8703(2) 0.74447(14) 0.58289(11) 0.0344(5) Uani 1 1 d . . . . .
C00O C 0.7488(2) 0.54064(14) 0.32859(11) 0.0324(5) Uani 1 1 d . . . . .
C00P C 0.53779(17) 0.55954(14) 0.40796(12) 0.0323(5) Uani 1 1 d . . . . .
C00Q C 0.95096(19) 0.75694(15) 0.54629(12) 0.0373(5) Uani 1 1 d . . . . .
C00R C 0.5791(2) 0.90368(15) 0.27945(12) 0.0409(6) Uani 1 1 d . . . . .
C00S C 0.8118(2) 0.82887(15) 0.58036(11) 0.0379(5) Uani 1 1 d . . . . .
C00T C 0.5661(2) 0.59851(15) 0.27553(11) 0.0375(5) Uani 1 1 d . . . . .
C00U C 0.97296(17) 0.68624(16) 0.50618(13) 0.0365(5) Uani 1 1 d . . . . .
C00V C 0.6306(2) 0.89061(15) 0.52721(12) 0.0417(6) Uani 1 1 d . . . . .
C00W C 0.7876(2) 0.95439(15) 0.49663(12) 0.0421(6) Uani 1 1 d . . . . .
C00X C 0.5405(2) 0.75018(16) 0.52031(13) 0.0383(5) Uani 1 1 d . . . . .
C00Y C 0.49841(18) 0.67835(16) 0.47623(13) 0.0373(5) Uani 1 1 d . . . . .
C00Z C 0.8554(2) 0.89421(15) 0.54126(12) 0.0403(6) Uani 1 1 d . . . . .
C010 C 0.8897(2) 0.64904(17) 0.32301(13) 0.0420(6) Uani 1 1 d . . . . .
C011 C 0.94205(18) 0.63142(16) 0.39260(13) 0.0381(5) Uani 1 1 d . . . . .
C012 C 0.7018(2) 0.82729(14) 0.57330(11) 0.0380(6) Uani 1 1 d . . . . .
C013 C 0.6097(2) 0.66369(16) 0.23581(11) 0.0418(6) Uani 1 1 d . . . . .
C014 C 0.6042(2) 0.83100(16) 0.23755(11) 0.0417(6) Uani 1 1 d . . . . .
C015 C 0.46759(17) 0.62347(17) 0.36228(13) 0.0388(5) Uani 1 1 d . . . . .
C016 C 0.7903(2) 0.60286(16) 0.29004(11) 0.0382(5) Uani 1 1 d . . . . .
C017 C 0.7656(2) 0.90653(16) 0.29140(12) 0.0420(6) Uani 1 1 d . . . . .
C018 C 0.8030(2) 0.97378(15) 0.42875(13) 0.0411(6) Uani 1 1 d . . . . .
C019 C 0.44360(17) 0.69642(17) 0.40399(14) 0.0405(6) Uani 1 1 d . . . . .
C01A C 0.95673(19) 0.86814(17) 0.45539(14) 0.0432(6) Uani 1 1 d . . . . .
C01B C 0.7405(2) 0.20460(15) 0.47352(13) 0.0396(5) Uani 1 1 d . . . . .
H01B H 0.7437 0.1424 0.4823 0.048 Uiso 1 1 calc R . . . .
C01C C 0.7757(2) 0.75189(16) 0.24758(12) 0.0417(6) Uani 1 1 d . . . . .
C01D C 0.7198(2) 0.66569(16) 0.24325(11) 0.0407(6) Uani 1 1 d . . . . .
C01E C 0.5211(2) 0.92548(16) 0.38557(13) 0.0429(6) Uani 1 1 d . . . . .
C01F C 0.5021(2) 0.89077(16) 0.31522(13) 0.0431(6) Uani 1 1 d . . . . .
C01G C 0.6726(2) 0.95286(15) 0.48941(12) 0.0419(6) Uani 1 1 d . . . . .
C01H C 0.6972(2) 0.98347(14) 0.37996(13) 0.0404(6) Uani 1 1 d . . . . .
C01I C 0.6788(2) 0.95080(15) 0.31262(12) 0.0412(6) Uani 1 1 d . . . . .
C01J C 0.97987(19) 0.79427(18) 0.41384(14) 0.0433(6) Uani 1 1 d . . . . .
C01K C 0.8809(2) 0.74174(17) 0.29715(13) 0.0426(6) Uani 1 1 d . . . . .
C01L C 0.5503(2) 0.74819(17) 0.23297(12) 0.0429(6) Uani 1 1 d . . . . .
C01M C 0.9421(2) 0.84963(16) 0.52034(13) 0.0421(6) Uani 1 1 d . . . . .
C01N C 0.6165(2) 0.97106(15) 0.41696(13) 0.0419(6) Uani 1 1 d . . . . .
C01O C 0.48011(18) 0.64182(17) 0.29686(12) 0.0407(6) Uani 1 1 d . . . . .
C01P C 0.7191(2) 0.83261(16) 0.24493(11) 0.0418(6) Uani 1 1 d . . . . .
C01Q C 0.8857(2) 0.93124(16) 0.40898(14) 0.0433(6) Uani 1 1 d . . . . .
C01R C 0.98724(17) 0.70516(17) 0.43831(14) 0.0408(6) Uani 1 1 d . . . . .
C01S C 0.7114(2) 0.32619(16) 0.39160(12) 0.0412(6) Uani 1 1 d . . . . .
H01S H 0.6960 0.3479 0.3463 0.049 Uiso 1 1 calc R . . . .
C01T C 0.8660(2) 0.89718(16) 0.33837(13) 0.0430(6) Uani 1 1 d . . . . .
C01U C 0.5312(2) 0.84287(16) 0.49464(14) 0.0426(6) Uani 1 1 d . . . . .
C01V C 0.4705(2) 0.73469(18) 0.27095(13) 0.0440(6) Uani 1 1 d . . . . .
C01W C 0.44695(19) 0.80449(18) 0.31092(14) 0.0448(6) Uani 1 1 d . . . . .
C01X C 0.9248(2) 0.81257(18) 0.34151(14) 0.0449(6) Uani 1 1 d . . . . .
C01Y C 0.7164(2) 0.23589(16) 0.40390(14) 0.0484(7) Uani 1 1 d . . . . .
H01Y H 0.7042 0.1947 0.3673 0.058 Uiso 1 1 calc R . . . .
C01Z C 0.43239(18) 0.78518(18) 0.37898(15) 0.0452(6) Uani 1 1 d . . . . .
C020 C 0.8132(2) 0.34947(19) 0.73633(12) 0.0451(6) Uani 1 1 d . . . . .
H02A H 0.7939 0.2887 0.7476 0.054 Uiso 1 1 calc R . . . .
H02B H 0.7605 0.3915 0.7453 0.054 Uiso 1 1 calc R . . . .
C021 C 0.8774(2) 0.41288(18) 0.22650(14) 0.0466(6) Uani 1 1 d . . . . .
C022 C 0.4776(2) 0.85985(17) 0.42498(14) 0.0442(6) Uani 1 1 d . . . . .
C023 C 0.9222(2) 0.3729(2) 0.78257(14) 0.0541(7) Uani 1 1 d . . . . .
H02C H 0.9415 0.4333 0.7721 0.081 Uiso 1 1 calc GR . . . .
H02D H 0.9744 0.3304 0.7751 0.081 Uiso 1 1 calc GR . . . .
H02E H 0.9208 0.3701 0.8302 0.081 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
S001 C021 1.534(3) . ?
S002 C021 1.524(3) . ?
O003 C00M 1.347(3) . ?
O003 C020 1.461(3) . ?
O004 C00M 1.203(3) . ?
N005 C008 1.380(3) . ?
N005 C00F 1.491(2) . ?
N005 C01S 1.363(3) . ?
C006 C00F 1.530(3) . ?
C006 C00H 1.436(3) . ?
C006 C00P 1.366(3) . ?
C007 C00A 1.535(3) . ?
C007 C00E 1.433(3) . ?
C007 C00K 1.367(3) . ?
C008 C00G 1.433(3) . ?
C008 C00J 1.378(3) . ?
C009 C00C 1.437(3) . ?
C009 C00E 1.445(3) . ?
C009 C00L 1.391(3) . ?
C00A C00C 1.543(3) . ?
C00A C00F 1.598(3) . ?
C00A C00J 1.532(3) . ?
C00B C00F 1.529(3) . ?
C00B C00I 1.369(3) . ?
C00B C00O 1.433(3) . ?
C00C C00D 1.360(3) . ?
C00D C00P 1.478(3) . ?
C00D C00Y 1.455(3) . ?
C00E C00N 1.392(3) . ?
C00G H00G 0.9300 . ?
C00G C01B 1.345(3) . ?
C00H C00O 1.442(3) . ?
C00H C00T 1.389(3) . ?
C00I C00K 1.482(3) . ?
C00I C011 1.443(3) . ?
C00J C00M 1.446(3) . ?
C00K C00U 1.441(3) . ?
C00L C00X 1.437(4) . ?
C00L C012 1.454(3) . ?
C00N C00Q 1.440(4) . ?
C00N C00S 1.445(3) . ?
C00O C016 1.395(3) . ?
C00P C015 1.443(3) . ?
C00Q C00U 1.389(3) . ?
C00Q C01M 1.451(3) . ?
C00R C014 1.449(3) . ?
C00R C01F 1.387(4) . ?
C00R C01I 1.450(4) . ?
C00S C00Z 1.447(3) . ?
C00S C012 1.386(4) . ?
C00T C013 1.453(3) . ?
C00T C01O 1.441(4) . ?
C00U C01R 1.447(4) . ?
C00V C012 1.447(3) . ?
C00V C01G 1.388(3) . ?
C00V C01U 1.449(4) . ?
C00W C00Z 1.384(3) . ?
C00W C018 1.454(3) . ?
C00W C01G 1.449(4) . ?
C00X C00Y 1.387(4) . ?
C00X C01U 1.449(3) . ?
C00Y C019 1.448(4) . ?
C00Z C01M 1.453(4) . ?
C010 C011 1.395(4) . ?
C010 C016 1.440(4) . ?
C010 C01K 1.451(3) . ?
C011 C01R 1.435(4) . ?
C013 C01D 1.386(4) . ?
C013 C01L 1.452(4) . ?
C014 C01L 1.392(4) . ?
C014 C01P 1.447(4) . ?
C015 C019 1.444(4) . ?
C015 C01O 1.389(3) . ?
C016 C01D 1.445(3) . ?
C017 C01I 1.455(4) . ?
C017 C01P 1.449(4) . ?
C017 C01T 1.381(4) . ?
C018 C01H 1.450(4) . ?
C018 C01Q 1.384(4) . ?
C019 C01Z 1.391(4) . ?
C01A C01J 1.448(4) . ?
C01A C01M 1.391(4) . ?
C01A C01Q 1.447(4) . ?
C01B H01B 0.9300 . ?
C01B C01Y 1.418(4) . ?
C01C C01D 1.449(4) . ?
C01C C01K 1.451(4) . ?
C01C C01P 1.387(4) . ?
C01E C01F 1.454(4) . ?
C01E C01N 1.390(4) . ?
C01E C022 1.452(4) . ?
C01F C01W 1.445(4) . ?
C01G C01N 1.456(3) . ?
C01H C01I 1.388(3) . ?
C01H C01N 1.444(4) . ?
C01J C01R 1.392(4) . ?
C01J C01X 1.451(4) . ?
C01K C01X 1.384(4) . ?
C01L C01V 1.451(4) . ?
C01O C01V 1.453(3) . ?
C01Q C01T 1.454(4) . ?
C01S H01S 0.9300 . ?
C01S C01Y 1.348(3) . ?
C01T C01X 1.449(4) . ?
C01U C022 1.398(4) . ?
C01V C01W 1.385(4) . ?
C01W C01Z 1.453(4) . ?
C01Y H01Y 0.9300 . ?
C01Z C022 1.448(4) . ?
C020 H02A 0.9700 . ?
C020 H02B 0.9700 . ?
C020 C023 1.495(4) . ?
C023 H02C 0.9600 . ?
C023 H02D 0.9600 . ?
C023 H02E 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
C00M O003 C020 115.01(18) . . ?
C008 N005 C00F 112.35(16) . . ?
C01S N005 C008 124.02(18) . . ?
C01S N005 C00F 123.62(18) . . ?
C00H C006 C00F 109.84(19) . . ?
C00P C006 C00F 123.69(19) . . ?
C00P C006 C00H 119.4(2) . . ?
C00E C007 C00A 110.42(18) . . ?
C00K C007 C00A 124.25(18) . . ?
C00K C007 C00E 119.36(19) . . ?
N005 C008 C00G 115.80(18) . . ?
C00J C008 N005 111.27(17) . . ?
C00J C008 C00G 132.92(19) . . ?
C00C C009 C00E 108.24(18) . . ?
C00L C009 C00C 121.7(2) . . ?
C00L C009 C00E 119.7(2) . . ?
C007 C00A C00C 99.43(15) . . ?
C007 C00A C00F 113.87(16) . . ?
C00C C00A C00F 113.21(16) . . ?
C00J C00A C007 112.74(16) . . ?
C00J C00A C00C 115.22(16) . . ?
C00J C00A C00F 102.90(15) . . ?
C00I C00B C00F 123.75(18) . . ?
C00I C00B C00O 119.4(2) . . ?
C00O C00B C00F 109.64(19) . . ?
C009 C00C C00A 110.13(18) . . ?
C00D C00C C009 119.13(19) . . ?
C00D C00C C00A 124.20(19) . . ?
C00C C00D C00P 120.96(19) . . ?
C00C C00D C00Y 120.0(2) . . ?
C00Y C00D C00P 106.98(19) . . ?
C007 C00E C009 108.42(18) . . ?
C00N C00E C007 121.2(2) . . ?
C00N C00E C009 120.1(2) . . ?
N005 C00F C006 111.42(16) . . ?
N005 C00F C00A 102.98(15) . . ?
N005 C00F C00B 111.46(16) . . ?
C006 C00F C00A 115.58(16) . . ?
C00B C00F C006 100.70(16) . . ?
C00B C00F C00A 115.04(17) . . ?
C008 C00G H00G 119.9 . . ?
C01B C00G C008 120.2(2) . . ?
C01B C00G H00G 119.9 . . ?
C006 C00H C00O 108.27(18) . . ?
C00T C00H C006 121.4(2) . . ?
C00T C00H C00O 120.1(2) . . ?
C00B C00I C00K 120.76(19) . . ?
C00B C00I C011 120.5(2) . . ?
C011 C00I C00K 107.15(19) . . ?
C008 C00J C00A 110.45(17) . . ?
C008 C00J C00M 128.73(18) . . ?
C00M C00J C00A 120.79(17) . . ?
C007 C00K C00I 120.11(19) . . ?
C007 C00K C00U 120.4(2) . . ?
C00U C00K C00I 107.50(19) . . ?
C009 C00L C00X 119.1(2) . . ?
C009 C00L C012 120.2(2) . . ?
C00X C00L C012 108.7(2) . . ?
O003 C00M C00J 113.25(18) . . ?
O004 C00M O003 123.3(2) . . ?
O004 C00M C00J 123.45(19) . . ?
C00E C00N C00Q 119.2(2) . . ?
C00E C00N C00S 120.2(2) . . ?
C00Q C00N C00S 108.4(2) . . ?
C00B C00O C00H 108.86(18) . . ?
C016 C00O C00B 121.3(2) . . ?
C016 C00O C00H 119.4(2) . . ?
C006 C00P C00D 120.36(19) . . ?
C006 C00P C015 120.2(2) . . ?
C015 C00P C00D 107.9(2) . . ?
C00N C00Q C01M 107.7(2) . . ?
C00U C00Q C00N 119.3(2) . . ?
C00U C00Q C01M 120.3(2) . . ?
C014 C00R C01I 107.8(2) . . ?
C01F C00R C014 120.2(2) . . ?
C01F C00R C01I 119.9(2) . . ?
C00N C00S C00Z 108.2(2) . . ?
C012 C00S C00N 119.9(2) . . ?
C012 C00S C00Z 119.7(2) . . ?
C00H C00T C013 120.3(2) . . ?
C00H C00T C01O 118.9(2) . . ?
C01O C00T C013 108.4(2) . . ?
C00K C00U C01R 108.1(2) . . ?
C00Q C00U C00K 120.5(2) . . ?
C00Q C00U C01R 119.8(2) . . ?
C012 C00V C01U 107.6(2) . . ?
C01G C00V C012 119.8(3) . . ?
C01G C00V C01U 120.2(2) . . ?
C00Z C00W C018 120.2(2) . . ?
C00Z C00W C01G 120.1(2) . . ?
C01G C00W C018 108.0(2) . . ?
C00L C00X C01U 107.4(2) . . ?
C00Y C00X C00L 119.0(2) . . ?
C00Y C00X C01U 120.7(2) . . ?
C00X C00Y C00D 120.8(2) . . ?
C00X C00Y C019 119.6(2) . . ?
C019 C00Y C00D 108.2(2) . . ?
C00S C00Z C01M 107.5(2) . . ?
C00W C00Z C00S 120.2(2) . . ?
C00W C00Z C01M 120.1(2) . . ?
C011 C010 C016 119.7(2) . . ?
C011 C010 C01K 120.0(2) . . ?
C016 C010 C01K 107.9(2) . . ?
C010 C011 C00I 120.1(2) . . ?
C010 C011 C01R 119.8(2) . . ?
C01R C011 C00I 108.6(2) . . ?
C00S C012 C00L 119.9(2) . . ?
C00S C012 C00V 120.4(2) . . ?
C00V C012 C00L 107.7(2) . . ?
C01D C013 C00T 119.6(2) . . ?
C01D C013 C01L 120.0(2) . . ?
C01L C013 C00T 107.8(2) . . ?
C01L C014 C00R 119.7(2) . . ?
C01L C014 C01P 120.0(2) . . ?
C01P C014 C00R 108.3(2) . . ?
C00P C015 C019 108.3(2) . . ?
C01O C015 C00P 120.5(2) . . ?
C01O C015 C019 120.0(2) . . ?
C00O C016 C010 119.0(2) . . ?
C00O C016 C01D 120.6(2) . . ?
C010 C016 C01D 108.5(2) . . ?
C01P C017 C01I 107.9(2) . . ?
C01T C017 C01I 119.8(2) . . ?
C01T C017 C01P 120.5(2) . . ?
C01H C018 C00W 107.6(2) . . ?
C01Q C018 C00W 119.5(2) . . ?
C01Q C018 C01H 120.5(2) . . ?
C015 C019 C00Y 108.5(2) . . ?
C01Z C019 C00Y 120.3(2) . . ?
C01Z C019 C015 120.4(2) . . ?
C01M C01A C01J 119.5(2) . . ?
C01M C01A C01Q 120.0(2) . . ?
C01Q C01A C01J 107.8(2) . . ?
C00G C01B H01B 119.4 . . ?
C00G C01B C01Y 121.3(2) . . ?
C01Y C01B H01B 119.4 . . ?
C01D C01C C01K 107.9(2) . . ?
C01P C01C C01D 119.9(3) . . ?
C01P C01C C01K 119.8(2) . . ?
C013 C01D C016 120.0(2) . . ?
C013 C01D C01C 120.2(2) . . ?
C016 C01D C01C 107.8(2) . . ?
C01N C01E C01F 119.9(2) . . ?
C01N C01E C022 120.0(2) . . ?
C022 C01E C01F 107.8(2) . . ?
C00R C01F C01E 119.9(2) . . ?
C00R C01F C01W 120.0(2) . . ?
C01W C01F C01E 108.3(2) . . ?
C00V C01G C00W 119.8(2) . . ?
C00V C01G C01N 120.2(3) . . ?
C00W C01G C01N 108.1(2) . . ?
C01I C01H C018 119.8(2) . . ?
C01I C01H C01N 120.0(2) . . ?
C01N C01H C018 108.6(2) . . ?
C00R C01I C017 108.0(2) . . ?
C01H C01I C00R 120.2(2) . . ?
C01H C01I C017 119.9(2) . . ?
C01A C01J C01X 108.2(2) . . ?
C01R C01J C01A 120.6(2) . . ?
C01R C01J C01X 119.5(2) . . ?
C01C C01K C010 107.9(2) . . ?
C01X C01K C010 120.0(2) . . ?
C01X C01K C01C 120.1(2) . . ?
C014 C01L C013 119.8(3) . . ?
C014 C01L C01V 119.9(2) . . ?
C01V C01L C013 107.7(2) . . ?
C00Q C01M C00Z 108.2(2) . . ?
C01A C01M C00Q 120.0(2) . . ?
C01A C01M C00Z 119.6(2) . . ?
C01E C01N C01G 119.8(2) . . ?
C01E C01N C01H 120.1(2) . . ?
C01H C01N C01G 107.7(2) . . ?
C00T C01O C01V 107.8(2) . . ?
C015 C01O C00T 119.5(2) . . ?
C015 C01O C01V 119.9(2) . . ?
C014 C01P C017 108.0(2) . . ?
C01C C01P C014 120.2(2) . . ?
C01C C01P C017 119.8(3) . . ?
C018 C01Q C01A 120.5(2) . . ?
C018 C01Q C01T 119.4(2) . . ?
C01A C01Q C01T 108.3(2) . . ?
C011 C01R C00U 108.6(2) . . ?
C01J C01R C00U 119.8(2) . . ?
C01J C01R C011 120.7(2) . . ?
N005 C01S H01S 120.2 . . ?
C01Y C01S N005 119.7(2) . . ?
C01Y C01S H01S 120.2 . . ?
C017 C01T C01Q 120.5(2) . . ?
C017 C01T C01X 119.7(2) . . ?
C01X C01T C01Q 107.7(2) . . ?
C00V C01U C00X 108.6(2) . . ?
C022 C01U C00V 119.7(2) . . ?
C022 C01U C00X 119.4(2) . . ?
C01L C01V C01O 108.2(2) . . ?
C01W C01V C01L 120.1(2) . . ?
C01W C01V C01O 120.0(2) . . ?
C01F C01W C01Z 107.7(2) . . ?
C01V C01W C01F 120.1(3) . . ?
C01V C01W C01Z 120.1(2) . . ?
C01K C01X C01J 120.1(2) . . ?
C01K C01X C01T 120.1(3) . . ?
C01T C01X C01J 108.0(2) . . ?
C01B C01Y H01Y 120.5 . . ?
C01S C01Y C01B 119.0(2) . . ?
C01S C01Y H01Y 120.5 . . ?
C019 C01Z C01W 119.5(2) . . ?
C019 C01Z C022 119.9(2) . . ?
C022 C01Z C01W 108.3(2) . . ?
O003 C020 H02A 109.0 . . ?
O003 C020 H02B 109.0 . . ?
O003 C020 C023 112.9(2) . . ?
H02A C020 H02B 107.8 . . ?
C023 C020 H02A 109.0 . . ?
C023 C020 H02B 109.0 . . ?
S002 C021 S001 178.9(2) . . ?
C01U C022 C01E 120.1(3) . . ?
C01U C022 C01Z 120.1(2) . . ?
C01Z C022 C01E 107.8(2) . . ?
C020 C023 H02C 109.5 . . ?
C020 C023 H02D 109.5 . . ?
C020 C023 H02E 109.5 . . ?
H02C C023 H02D 109.5 . . ?
H02C C023 H02E 109.5 . . ?
H02D C023 H02E 109.5 . . ?

_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 3.220
_oxdiff_exptl_absorpt_empirical_full_min 0.458
