# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_a24081901a0085_auto
_database_code_depnum_ccdc_archive 'CCDC 2403571'
loop_
_audit_author_name
_audit_author_address
'Yong Luo'
;Sun Yatsen University
China
;
_audit_update_record             
;
2024-11-18 deposited with the CCDC.	2025-05-12 downloaded from the CCDC.
;
_audit_creation_date             2024-09-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.089(C32 H29 N3 O2 S), 0.089(C4 H8 O2)'
_chemical_formula_sum            'C3.20 H3.29 N0.27 O0.36 S0.09'
_chemical_formula_weight         54.02
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHONS
_chemical_oxdiff_usercomment     LUOXJ
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                   16.5967(3)
_cell_length_b                   10.43660(10)
_cell_length_c                   19.7266(3)
_cell_angle_alpha                90
_cell_angle_beta                 109.187(2)
_cell_angle_gamma                90
_cell_volume                     3227.10(9)
_cell_formula_units_Z            45
_cell_measurement_reflns_used    10438
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.8820
_cell_measurement_theta_min      4.2160
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.235
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.92a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.068
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.022
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            21994
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.082
_diffrn_reflns_theta_min         3.030
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2913
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -7.00  24.00   1.00    1.50    --  -41.94  38.00  30.00   31
  2  ω   -114.00 -33.00   1.00    1.50    --  -41.94 -38.00 -60.00   81
  3  ω    -62.00 -32.00   1.00    1.50    --  -41.94  38.00  30.00   30
  4  ω      4.00  53.00   1.00    1.50    --   41.94 -77.00 120.00   49
  5  ω     29.00 126.00   1.00    1.50    --   41.94   0.00 150.00   97
  6  ω     16.00  81.00   1.00    1.50    --   41.94 -99.00 -30.00   65
  7  ω     29.00  67.00   1.00    1.50    --   41.94-125.00-120.00   38
  8  ω     46.00 106.00   1.00    6.00    --  104.75 -94.00-120.00   60
  9  ω     89.00 146.00   1.00    6.00    --  104.75 -15.00  30.00   57
 10  ω     32.00 135.00   1.00    6.00    --  104.75 -77.00 -30.00  103
 11  ω     43.00 112.00   1.00    6.00    --  104.75-125.00 150.00   69
 12  ω     49.00 105.00   1.00    6.00    --  104.75 -94.00 -60.00   56
 13  ω    144.00 178.00   1.00    6.00    --  104.75  77.00 -30.00   34
 14  ω     42.00 129.00   1.00    6.00    --  104.75 -30.00 -60.00   87
 15  ω    103.00 144.00   1.00    6.00    --  104.75  77.00   0.00   41
 16  ω     25.00  58.00   1.00    6.00    --  104.75 -15.00  30.00   33
 17  ω    137.00 170.00   1.00    6.00    --  104.75  45.00 120.00   33
 18  ω    108.00 171.00   1.00    6.00    --  104.75  77.00 -90.00   63
 19  ω     88.00 113.00   1.00    6.00    --  104.75-125.00  60.00   25
 20  ω     30.00 105.00   1.00    6.00    --  104.75 -30.00-180.00   75
;
_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      -0.0035058000
_diffrn_orient_matrix_UB_12      -0.1432172000
_diffrn_orient_matrix_UB_13      0.0177552000
_diffrn_orient_matrix_UB_21      -0.0866344000
_diffrn_orient_matrix_UB_22      0.0213043000
_diffrn_orient_matrix_UB_23      0.0112326000
_diffrn_orient_matrix_UB_31      -0.0463169000
_diffrn_orient_matrix_UB_32      -0.0288449000
_diffrn_orient_matrix_UB_33      -0.0799312000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\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                5613
_reflns_number_total             6345
_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 1.171.42.92a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.341
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         6345
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0466
_refine_ls_restrained_S_all      1.028
_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)+(0.0808P)²+0.6819P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1236
_refine_ls_wR_factor_ref         0.1307
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00H(H00A,H00B), C015(H01J,H01K)
2.b Aromatic/amide H refined with riding coordinates:
 N005(H005), N006(H006), C00C(H00C), C00J(H00J), C00L(H00L), C00N(H00N),
 C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U),
 C00V(H00V), C00Y(H00Y), C00Z(H00Z), C012(H012), C013(H013), C016(H016)
2.c Idealised Me refined as rotating group:
 C010(H01A,H01B,H01C), C011(H01D,H01E,H01F), C014(H01G,H01H,H01I), C017(H01L,
 H01M,H01N), C018(H01O,H01P,H01Q)
;
_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 0.54162(2) 0.71214(3) 0.54710(2) 0.02196(12) Uani 1 1 d . . . . .
O002 O 0.60530(7) 0.61356(11) 0.55343(6) 0.0306(3) Uani 1 1 d . . . . .
O003 O 0.48764(8) 0.56481(11) 0.73079(7) 0.0339(3) Uani 1 1 d . . . . .
O004 O 0.51131(8) 0.78366(12) 0.48153(6) 0.0324(3) Uani 1 1 d . . . . .
N005 N 0.40990(8) 0.81383(11) 0.66238(7) 0.0207(3) Uani 1 1 d . . . . .
H005 H 0.430344 0.745848 0.688834 0.025 Uiso 1 1 calc R U . . .
N006 N 0.29036(8) 0.47986(12) 0.52957(7) 0.0221(3) Uani 1 1 d . . . . .
H006 H 0.312894 0.450992 0.497906 0.027 Uiso 1 1 calc R U . . .
O5 O 0.41310(9) 0.40473(12) 0.75589(8) 0.0452(3) Uani 1 1 d . . . . .
N008 N 0.30147(10) 0.74379(16) 0.40892(8) 0.0403(4) Uani 1 1 d . . . . .
C009 C 0.58230(9) 0.81640(14) 0.62016(8) 0.0206(3) Uani 1 1 d . . . . .
C00A C 0.36820(9) 0.69240(14) 0.54658(8) 0.0213(3) Uani 1 1 d . . . . .
C00B C 0.44446(9) 0.96614(14) 0.76506(8) 0.0242(3) Uani 1 1 d . . . . .
C00C C 0.57136(10) 0.94744(14) 0.61026(8) 0.0246(3) Uani 1 1 d . . . . .
H00C H 0.541368 0.981864 0.564287 0.029 Uiso 1 1 calc R U . . .
C00D C 0.33216(10) 0.72401(15) 0.46895(8) 0.0266(3) Uani 1 1 d . . . . .
C00E C 0.30809(9) 0.59678(14) 0.56328(8) 0.0219(3) Uani 1 1 d . . . . .
C00F C 0.23215(9) 0.41462(14) 0.55269(8) 0.0239(3) Uani 1 1 d . . . . .
C00G C 0.40842(9) 0.93601(14) 0.68840(8) 0.0228(3) Uani 1 1 d . . . . .
C00H C 0.45590(9) 0.62504(13) 0.56155(8) 0.0213(3) Uani 1 1 d . . . . .
H00A H 0.446292 0.546992 0.531414 0.026 Uiso 1 1 calc R U . . .
H00B H 0.475327 0.596440 0.612215 0.026 Uiso 1 1 calc R U . . .
C00I C 0.37479(9) 0.81424(14) 0.58921(8) 0.0219(3) Uani 1 1 d . . . . .
C00J C 0.62604(9) 0.76394(15) 0.68713(8) 0.0252(3) Uani 1 1 d . . . . .
H00J H 0.633612 0.673904 0.692932 0.030 Uiso 1 1 calc R U . . .
C00K C 0.19603(10) 0.29079(14) 0.52272(9) 0.0255(3) Uani 1 1 d . . . . .
C00L C 0.34974(10) 0.93669(15) 0.56764(9) 0.0271(3) Uani 1 1 d . . . . .
H00L H 0.323123 0.964884 0.519665 0.033 Uiso 1 1 calc R U . . .
C00M C 0.64786(10) 0.97777(16) 0.73660(9) 0.0283(3) Uani 1 1 d . . . . .
C00N C 0.21244(9) 0.23561(14) 0.46410(8) 0.0247(3) Uani 1 1 d . . . . .
H00N H 0.251364 0.276739 0.445045 0.030 Uiso 1 1 calc R U . . .
C00O C 0.17352(10) 0.12216(15) 0.43268(9) 0.0287(3) Uani 1 1 d . . . . .
C00P C 0.26059(10) 0.60660(16) 0.60843(9) 0.0285(3) Uani 1 1 d . . . . .
H00P H 0.259744 0.677331 0.638496 0.034 Uiso 1 1 calc R U . . .
C00Q C 0.60519(10) 1.02727(15) 0.66897(9) 0.0276(3) Uani 1 1 d . . . . .
H00Q H 0.599048 1.117429 0.662792 0.033 Uiso 1 1 calc R U . . .
C00R C 0.21325(10) 0.49216(16) 0.60190(9) 0.0298(3) Uani 1 1 d . . . . .
H00R H 0.174972 0.472129 0.627114 0.036 Uiso 1 1 calc R U . . .
C00S C 0.65819(10) 0.84549(16) 0.74495(8) 0.0283(3) Uani 1 1 d . . . . .
H00S H 0.687724 0.810961 0.790995 0.034 Uiso 1 1 calc R U . . .
C00T C 0.37084(10) 1.01334(15) 0.63003(9) 0.0283(3) Uani 1 1 d . . . . .
H00T H 0.360834 1.102764 0.631459 0.034 Uiso 1 1 calc R U . . .
C00U C 0.49206(10) 0.87672(15) 0.81472(9) 0.0273(3) Uani 1 1 d . . . . .
H00U H 0.498801 0.792683 0.798872 0.033 Uiso 1 1 calc R U . . .
C00V C 0.43426(11) 1.08915(15) 0.78944(9) 0.0309(3) Uani 1 1 d . . . . .
H00V H 0.401278 1.151214 0.756777 0.037 Uiso 1 1 calc R U . . .
C00W C 0.46848(11) 0.45276(16) 0.72740(9) 0.0331(4) Uani 1 1 d . . . . .
C00X C 0.52994(10) 0.90749(17) 0.88697(9) 0.0309(3) Uani 1 1 d . . . . .
C00Y C 0.51953(11) 1.03073(18) 0.90962(9) 0.0346(4) Uani 1 1 d . . . . .
H00Y H 0.545088 1.053356 0.958681 0.042 Uiso 1 1 calc R U . . .
C00Z C 0.47235(12) 1.12042(17) 0.86137(10) 0.0356(4) Uani 1 1 d . . . . .
H00Z H 0.465856 1.204339 0.877513 0.043 Uiso 1 1 calc R U . . .
C010 C 0.68106(13) 1.0651(2) 0.80075(10) 0.0416(4) Uani 1 1 d . . . . .
H01A H 0.694315 1.149233 0.784999 0.062 Uiso 1 1 calc R U . . .
H01B H 0.732837 1.028084 0.834845 0.062 Uiso 1 1 calc R U . . .
H01C H 0.637579 1.074777 0.824059 0.062 Uiso 1 1 calc R U . . .
C011 C 0.19241(12) 0.06458(18) 0.36977(10) 0.0374(4) Uani 1 1 d . . . . .
H01D H 0.210574 0.132179 0.343476 0.056 Uiso 1 1 calc R U . . .
H01E H 0.140951 0.023025 0.337855 0.056 Uiso 1 1 calc R U . . .
H01F H 0.238037 0.000955 0.386920 0.056 Uiso 1 1 calc R U . . .
C012 C 0.11656(12) 0.06355(18) 0.46093(12) 0.0417(4) Uani 1 1 d . . . . .
H012 H 0.088756 -0.013392 0.440059 0.050 Uiso 1 1 calc R U . . .
C013 C 0.13948(13) 0.22854(18) 0.55054(11) 0.0413(4) Uani 1 1 d . . . . .
H013 H 0.128024 0.263106 0.590986 0.050 Uiso 1 1 calc R U . . .
C014 C 0.58315(13) 0.8110(2) 0.93876(11) 0.0447(5) Uani 1 1 d . . . . .
H01G H 0.548191 0.768158 0.963501 0.067 Uiso 1 1 calc R U . . .
H01H H 0.631190 0.854322 0.974048 0.067 Uiso 1 1 calc R U . . .
H01I H 0.604853 0.747247 0.912596 0.067 Uiso 1 1 calc R U . . .
C015 C 0.37420(15) 0.4949(2) 0.79159(13) 0.0495(5) Uani 1 1 d . . . . .
H01J H 0.344820 0.563891 0.758133 0.059 Uiso 1 1 calc R U . . .
H01K H 0.418052 0.534137 0.833269 0.059 Uiso 1 1 calc R U . . .
C016 C 0.10000(15) 0.1163(2) 0.51921(14) 0.0518(5) Uani 1 1 d . . . . .
H016 H 0.060963 0.075012 0.538066 0.062 Uiso 1 1 calc R U . . .
C017 C 0.50342(18) 0.35239(19) 0.69076(14) 0.0549(6) Uani 1 1 d . . . . .
H01L H 0.459187 0.326158 0.646282 0.082 Uiso 1 1 calc R U . . .
H01M H 0.521603 0.278045 0.722479 0.082 Uiso 1 1 calc R U . . .
H01N H 0.552404 0.387108 0.679488 0.082 Uiso 1 1 calc R U . . .
C018 C 0.31114(18) 0.4198(3) 0.81588(19) 0.0773(8) Uani 1 1 d . . . . .
H01O H 0.271870 0.374161 0.774850 0.116 Uiso 1 1 calc R U . . .
H01P H 0.278765 0.478573 0.835916 0.116 Uiso 1 1 calc R U . . .
H01Q H 0.341766 0.357916 0.852682 0.116 Uiso 1 1 calc R U . . .


_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 O002 1.4507(12) . ?
S001 O004 1.4335(12) . ?
S001 C009 1.7542(14) . ?
S001 C00H 1.7883(14) . ?
O003 C00W 1.208(2) . ?
N005 H005 0.8800 . ?
N005 C00G 1.3778(18) . ?
N005 C00I 1.3675(19) . ?
N006 H006 0.8800 . ?
N006 C00E 1.3745(19) . ?
N006 C00F 1.3764(19) . ?
O5 C00W 1.323(2) . ?
O5 C015 1.448(3) . ?
N008 C00D 1.144(2) . ?
C009 C00C 1.385(2) . ?
C009 C00J 1.393(2) . ?
C00A C00D 1.486(2) . ?
C00A C00E 1.522(2) . ?
C00A C00H 1.555(2) . ?
C00A C00I 1.508(2) . ?
C00B C00G 1.466(2) . ?
C00B C00U 1.395(2) . ?
C00B C00V 1.401(2) . ?
C00C H00C 0.9500 . ?
C00C C00Q 1.387(2) . ?
C00E C00P 1.373(2) . ?
C00F C00K 1.465(2) . ?
C00F C00R 1.377(2) . ?
C00G C00T 1.376(2) . ?
C00H H00A 0.9900 . ?
C00H H00B 0.9900 . ?
C00I C00L 1.368(2) . ?
C00J H00J 0.9500 . ?
C00J C00S 1.382(2) . ?
C00K C00N 1.396(2) . ?
C00K C013 1.394(2) . ?
C00L H00L 0.9500 . ?
C00L C00T 1.412(2) . ?
C00M C00Q 1.388(2) . ?
C00M C00S 1.394(2) . ?
C00M C010 1.509(2) . ?
C00N H00N 0.9500 . ?
C00N C00O 1.393(2) . ?
C00O C011 1.502(3) . ?
C00O C012 1.387(2) . ?
C00P H00P 0.9500 . ?
C00P C00R 1.412(2) . ?
C00Q H00Q 0.9500 . ?
C00R H00R 0.9500 . ?
C00S H00S 0.9500 . ?
C00T H00T 0.9500 . ?
C00U H00U 0.9500 . ?
C00U C00X 1.393(2) . ?
C00V H00V 0.9500 . ?
C00V C00Z 1.389(2) . ?
C00W C017 1.494(3) . ?
C00X C00Y 1.391(3) . ?
C00X C014 1.498(3) . ?
C00Y H00Y 0.9500 . ?
C00Y C00Z 1.380(3) . ?
C00Z H00Z 0.9500 . ?
C010 H01A 0.9800 . ?
C010 H01B 0.9800 . ?
C010 H01C 0.9800 . ?
C011 H01D 0.9800 . ?
C011 H01E 0.9800 . ?
C011 H01F 0.9800 . ?
C012 H012 0.9500 . ?
C012 C016 1.381(3) . ?
C013 H013 0.9500 . ?
C013 C016 1.384(3) . ?
C014 H01G 0.9800 . ?
C014 H01H 0.9800 . ?
C014 H01I 0.9800 . ?
C015 H01J 0.9900 . ?
C015 H01K 0.9900 . ?
C015 C018 1.506(3) . ?
C016 H016 0.9500 . ?
C017 H01L 0.9800 . ?
C017 H01M 0.9800 . ?
C017 H01N 0.9800 . ?
C018 H01O 0.9800 . ?
C018 H01P 0.9800 . ?
C018 H01Q 0.9800 . ?

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
O002 S001 C009 107.24(7) . . ?
O002 S001 C00H 102.77(7) . . ?
O004 S001 O002 118.46(7) . . ?
O004 S001 C009 110.15(7) . . ?
O004 S001 C00H 110.30(7) . . ?
C009 S001 C00H 107.21(7) . . ?
C00G N005 H005 125.2 . . ?
C00I N005 H005 125.2 . . ?
C00I N005 C00G 109.68(12) . . ?
C00E N006 H006 125.0 . . ?
C00E N006 C00F 109.93(12) . . ?
C00F N006 H006 125.0 . . ?
C00W O5 C015 116.31(15) . . ?
C00C C009 S001 119.96(11) . . ?
C00C C009 C00J 121.66(14) . . ?
C00J C009 S001 118.37(11) . . ?
C00D C00A C00E 107.34(12) . . ?
C00D C00A C00H 109.31(12) . . ?
C00D C00A C00I 108.55(12) . . ?
C00E C00A C00H 107.56(12) . . ?
C00I C00A C00E 111.38(12) . . ?
C00I C00A C00H 112.55(12) . . ?
C00U C00B C00G 121.73(14) . . ?
C00U C00B C00V 118.45(15) . . ?
C00V C00B C00G 119.77(14) . . ?
C009 C00C H00C 120.7 . . ?
C009 C00C C00Q 118.50(14) . . ?
C00Q C00C H00C 120.7 . . ?
N008 C00D C00A 176.64(16) . . ?
N006 C00E C00A 121.92(13) . . ?
C00P C00E N006 107.62(13) . . ?
C00P C00E C00A 130.41(14) . . ?
N006 C00F C00K 122.78(14) . . ?
N006 C00F C00R 106.87(13) . . ?
C00R C00F C00K 130.18(14) . . ?
N005 C00G C00B 122.11(13) . . ?
C00T C00G N005 106.84(13) . . ?
C00T C00G C00B 131.03(14) . . ?
S001 C00H H00A 107.6 . . ?
S001 C00H H00B 107.6 . . ?
C00A C00H S001 118.94(10) . . ?
C00A C00H H00A 107.6 . . ?
C00A C00H H00B 107.6 . . ?
H00A C00H H00B 107.0 . . ?
N005 C00I C00A 120.89(13) . . ?
N005 C00I C00L 108.17(13) . . ?
C00L C00I C00A 130.93(14) . . ?
C009 C00J H00J 120.7 . . ?
C00S C00J C009 118.69(14) . . ?
C00S C00J H00J 120.7 . . ?
C00N C00K C00F 122.18(14) . . ?
C013 C00K C00F 119.44(15) . . ?
C013 C00K C00N 118.27(15) . . ?
C00I C00L H00L 126.4 . . ?
C00I C00L C00T 107.17(14) . . ?
C00T C00L H00L 126.4 . . ?
C00Q C00M C00S 119.08(14) . . ?
C00Q C00M C010 120.76(16) . . ?
C00S C00M C010 120.14(16) . . ?
C00K C00N H00N 119.0 . . ?
C00O C00N C00K 122.06(15) . . ?
C00O C00N H00N 119.0 . . ?
C00N C00O C011 121.04(15) . . ?
C012 C00O C00N 118.27(16) . . ?
C012 C00O C011 120.69(15) . . ?
C00E C00P H00P 126.3 . . ?
C00E C00P C00R 107.37(14) . . ?
C00R C00P H00P 126.3 . . ?
C00C C00Q C00M 121.18(14) . . ?
C00C C00Q H00Q 119.4 . . ?
C00M C00Q H00Q 119.4 . . ?
C00F C00R C00P 108.21(14) . . ?
C00F C00R H00R 125.9 . . ?
C00P C00R H00R 125.9 . . ?
C00J C00S C00M 120.87(15) . . ?
C00J C00S H00S 119.6 . . ?
C00M C00S H00S 119.6 . . ?
C00G C00T C00L 108.14(13) . . ?
C00G C00T H00T 125.9 . . ?
C00L C00T H00T 125.9 . . ?
C00B C00U H00U 119.2 . . ?
C00X C00U C00B 121.69(15) . . ?
C00X C00U H00U 119.2 . . ?
C00B C00V H00V 120.0 . . ?
C00Z C00V C00B 120.02(16) . . ?
C00Z C00V H00V 120.0 . . ?
O003 C00W O5 123.37(17) . . ?
O003 C00W C017 124.66(17) . . ?
O5 C00W C017 111.97(16) . . ?
C00U C00X C014 120.61(16) . . ?
C00Y C00X C00U 118.67(16) . . ?
C00Y C00X C014 120.69(16) . . ?
C00X C00Y H00Y 119.7 . . ?
C00Z C00Y C00X 120.52(16) . . ?
C00Z C00Y H00Y 119.7 . . ?
C00V C00Z H00Z 119.7 . . ?
C00Y C00Z C00V 120.63(16) . . ?
C00Y C00Z H00Z 119.7 . . ?
C00M C010 H01A 109.5 . . ?
C00M C010 H01B 109.5 . . ?
C00M C010 H01C 109.5 . . ?
H01A C010 H01B 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
C00O C011 H01D 109.5 . . ?
C00O C011 H01E 109.5 . . ?
C00O C011 H01F 109.5 . . ?
H01D C011 H01E 109.5 . . ?
H01D C011 H01F 109.5 . . ?
H01E C011 H01F 109.5 . . ?
C00O C012 H012 119.8 . . ?
C016 C012 C00O 120.45(16) . . ?
C016 C012 H012 119.8 . . ?
C00K C013 H013 120.0 . . ?
C016 C013 C00K 119.97(18) . . ?
C016 C013 H013 120.0 . . ?
C00X C014 H01G 109.5 . . ?
C00X C014 H01H 109.5 . . ?
C00X C014 H01I 109.5 . . ?
H01G C014 H01H 109.5 . . ?
H01G C014 H01I 109.5 . . ?
H01H C014 H01I 109.5 . . ?
O5 C015 H01J 110.4 . . ?
O5 C015 H01K 110.4 . . ?
O5 C015 C018 106.5(2) . . ?
H01J C015 H01K 108.6 . . ?
C018 C015 H01J 110.4 . . ?
C018 C015 H01K 110.4 . . ?
C012 C016 C013 120.96(18) . . ?
C012 C016 H016 119.5 . . ?
C013 C016 H016 119.5 . . ?
C00W C017 H01L 109.5 . . ?
C00W C017 H01M 109.5 . . ?
C00W C017 H01N 109.5 . . ?
H01L C017 H01M 109.5 . . ?
H01L C017 H01N 109.5 . . ?
H01M C017 H01N 109.5 . . ?
C015 C018 H01O 109.5 . . ?
C015 C018 H01P 109.5 . . ?
C015 C018 H01Q 109.5 . . ?
H01O C018 H01P 109.5 . . ?
H01O C018 H01Q 109.5 . . ?
H01P C018 H01Q 109.5 . . ?

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
S001 C009 C00C C00Q -179.24(11) . . . . ?
S001 C009 C00J C00S -179.94(11) . . . . ?
O002 S001 C009 C00C 138.79(12) . . . . ?
O002 S001 C009 C00J -40.51(13) . . . . ?
O002 S001 C00H C00A -169.87(11) . . . . ?
O004 S001 C009 C00C 8.59(14) . . . . ?
O004 S001 C009 C00J -170.70(12) . . . . ?
O004 S001 C00H C00A -42.66(13) . . . . ?
N005 C00G C00T C00L -0.36(17) . . . . ?
N005 C00I C00L C00T 0.28(17) . . . . ?
N006 C00E C00P C00R 0.24(18) . . . . ?
N006 C00F C00K C00N -5.8(2) . . . . ?
N006 C00F C00K C013 177.92(16) . . . . ?
N006 C00F C00R C00P 0.27(18) . . . . ?
C009 S001 C00H C00A 77.28(12) . . . . ?
C009 C00C C00Q C00M -1.1(2) . . . . ?
C009 C00J C00S C00M -0.5(2) . . . . ?
C00A C00E C00P C00R 177.77(15) . . . . ?
C00A C00I C00L C00T 179.64(15) . . . . ?
C00B C00G C00T C00L 177.93(15) . . . . ?
C00B C00U C00X C00Y 0.1(2) . . . . ?
C00B C00U C00X C014 -177.96(16) . . . . ?
C00B C00V C00Z C00Y -0.8(3) . . . . ?
C00C C009 C00J C00S 0.8(2) . . . . ?
C00D C00A C00E N006 59.71(17) . . . . ?
C00D C00A C00E C00P -117.52(17) . . . . ?
C00D C00A C00H S001 63.76(14) . . . . ?
C00D C00A C00I N005 -176.85(13) . . . . ?
C00D C00A C00I C00L 3.9(2) . . . . ?
C00E N006 C00F C00K 175.55(13) . . . . ?
C00E N006 C00F C00R -0.12(17) . . . . ?
C00E C00A C00H S001 180.00(9) . . . . ?
C00E C00A C00I N005 65.18(17) . . . . ?
C00E C00A C00I C00L -114.11(18) . . . . ?
C00E C00P C00R C00F -0.32(19) . . . . ?
C00F N006 C00E C00A -177.87(12) . . . . ?
C00F N006 C00E C00P -0.08(17) . . . . ?
C00F C00K C00N C00O -175.60(14) . . . . ?
C00F C00K C013 C016 175.17(19) . . . . ?
C00G N005 C00I C00A -179.95(13) . . . . ?
C00G N005 C00I C00L -0.52(17) . . . . ?
C00G C00B C00U C00X 176.67(14) . . . . ?
C00G C00B C00V C00Z -176.37(15) . . . . ?
C00H S001 C009 C00C -111.44(12) . . . . ?
C00H S001 C009 C00J 69.26(13) . . . . ?
C00H C00A C00E N006 -57.82(17) . . . . ?
C00H C00A C00E C00P 124.95(17) . . . . ?
C00H C00A C00I N005 -55.72(18) . . . . ?
C00H C00A C00I C00L 125.00(17) . . . . ?
C00I N005 C00G C00B -177.93(13) . . . . ?
C00I N005 C00G C00T 0.54(16) . . . . ?
C00I C00A C00E N006 178.41(13) . . . . ?
C00I C00A C00E C00P 1.2(2) . . . . ?
C00I C00A C00H S001 -56.94(15) . . . . ?
C00I C00L C00T C00G 0.05(18) . . . . ?
C00J C009 C00C C00Q 0.0(2) . . . . ?
C00K C00F C00R C00P -174.97(16) . . . . ?
C00K C00N C00O C011 -179.85(15) . . . . ?
C00K C00N C00O C012 0.3(2) . . . . ?
C00K C013 C016 C012 0.8(4) . . . . ?
C00N C00K C013 C016 -1.2(3) . . . . ?
C00N C00O C012 C016 -0.7(3) . . . . ?
C00O C012 C016 C013 0.2(4) . . . . ?
C00Q C00M C00S C00J -0.5(2) . . . . ?
C00R C00F C00K C00N 168.74(16) . . . . ?
C00R C00F C00K C013 -7.5(3) . . . . ?
C00S C00M C00Q C00C 1.3(2) . . . . ?
C00U C00B C00G N005 8.5(2) . . . . ?
C00U C00B C00G C00T -169.53(16) . . . . ?
C00U C00B C00V C00Z 1.1(2) . . . . ?
C00U C00X C00Y C00Z 0.2(3) . . . . ?
C00V C00B C00G N005 -174.06(14) . . . . ?
C00V C00B C00G C00T 7.9(2) . . . . ?
C00V C00B C00U C00X -0.8(2) . . . . ?
C00W O5 C015 C018 177.2(2) . . . . ?
C00X C00Y C00Z C00V 0.2(3) . . . . ?
C010 C00M C00Q C00C -177.30(15) . . . . ?
C010 C00M C00S C00J 178.14(15) . . . . ?
C011 C00O C012 C016 179.4(2) . . . . ?
C013 C00K C00N C00O 0.7(2) . . . . ?
C014 C00X C00Y C00Z 178.27(17) . . . . ?
C015 O5 C00W O003 0.9(3) . . . . ?
C015 O5 C00W C017 -178.87(19) . . . . ?

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.230
_oxdiff_exptl_absorpt_empirical_full_min 0.830
