# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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. 
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data_65-1
_database_code_depnum_ccdc_archive 'CCDC 2287287'
loop_
_audit_author_name
_audit_author_address
'Nengzhong Wang'
;China Three Gorges University
China
;
_audit_update_record             
;
2023-08-07 deposited with the CCDC.	2024-03-18 downloaded from the CCDC.
;
_audit_creation_date             2023-06-13
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H22 N2 O6 S'
_chemical_formula_sum            'C26 H22 N2 O6 S'
_chemical_formula_weight         490.51
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   9.3636(5)
_cell_length_b                   14.6831(6)
_cell_length_c                   18.2931(7)
_cell_angle_alpha                103.066(3)
_cell_angle_beta                 102.730(4)
_cell_angle_gamma                91.504(4)
_cell_volume                     2382.05(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9212
_cell_measurement_temperature    119.99(14)
_cell_measurement_theta_max      28.9440
_cell_measurement_theta_min      2.5550
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.181
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light colourless'
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_unetI/netI     0.0540
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22002
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.054
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      119.99(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -35.00  42.00   1.00    4.00    --  -11.27  19.00  90.00   77
  2  ω     23.00  61.00   1.00    4.00    --  -11.27  38.00  90.00   38
  3  ω    -19.00  21.00   1.00    4.00    --  -11.27 -99.00  60.00   40
  4  ω    -83.00   9.00   1.00    4.00    --  -11.27 -38.00 -90.00   92
  5  ω     -8.00  27.00   1.00    7.50    --  -11.27 -99.00-180.00   35
  6  ω     44.00 101.00   1.00    7.50    --   11.90 178.00 -90.00   57
  7  ω    -20.00   5.00   1.00    7.50    --  -11.43 -99.00-120.00   25
  8  ω     -4.00  22.00   1.00    7.50    --   11.90 -38.00 -30.00   26
  9  ω     -4.00  22.00   1.00    7.50    --   11.90 -38.00 -30.00   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0321331000
_diffrn_orient_matrix_UB_12      0.0005441000
_diffrn_orient_matrix_UB_13      -0.0388068000
_diffrn_orient_matrix_UB_21      0.0364625000
_diffrn_orient_matrix_UB_22      -0.0401241000
_diffrn_orient_matrix_UB_23      -0.0129843000
_diffrn_orient_matrix_UB_31      -0.0608929000
_diffrn_orient_matrix_UB_32      -0.0294090000
_diffrn_orient_matrix_UB_33      0.0005354000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\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                6773
_reflns_number_total             8386
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         8386
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0542
_refine_ls_restrained_S_all      1.081
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1555
_refine_ls_wR_factor_ref         0.1682
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C37(H37), C7(H7)
2.b Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C36(H36A,H36B), C44(H44A,H44B), C11(H11A,H11B), C13(H13A,
 H13B), C20(H20A,H20B)
2.c Aromatic/amide H refined with riding coordinates:
 C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C39(H39), C40(H40),
 C41(H41), C42(H42), C48(H48), C49(H49), C50(H50), C51(H51), C52(H52), C2(H2),
 C3(H3), C4(H4), C5(H5), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19),
 C22(H22), C23(H23), C24(H24), C25(H25), C26(H26)
2.d :
 C46(H46), C10(H10)
;
_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
S2 S 0.53523(7) 1.01874(4) 0.83239(4) 0.02594(18) Uani 1 1 d . . . . .
O7 O 1.1031(2) 0.78348(15) 0.82328(13) 0.0488(5) Uani 1 1 d . . . . .
O8 O 1.0279(2) 0.83282(15) 0.92682(12) 0.0519(6) Uani 1 1 d . . . . .
O9 O 0.5743(2) 1.11727(11) 0.85960(11) 0.0365(5) Uani 1 1 d . . . . .
O10 O 0.38764(19) 0.98480(13) 0.79562(11) 0.0377(5) Uani 1 1 d . . . . .
O11 O 0.81092(18) 0.84711(11) 0.58608(9) 0.0256(4) Uani 1 1 d . . . . .
O12 O 0.60724(19) 0.92173(12) 0.59352(10) 0.0293(4) Uani 1 1 d . . . . .
N3 N 1.0075(2) 0.80755(14) 0.85701(13) 0.0304(5) Uani 1 1 d . . . . .
N4 N 0.6320(2) 0.97605(13) 0.76793(11) 0.0219(4) Uani 1 1 d . . . . .
C27 C 0.8262(3) 0.88937(19) 0.52236(15) 0.0315(6) Uani 1 1 d . . . . .
H27A H 0.808635 0.956721 0.534818 0.038 Uiso 1 1 calc R U . . .
H27B H 0.753925 0.857675 0.474460 0.038 Uiso 1 1 calc R U . . .
C28 C 0.9788(3) 0.87787(17) 0.51174(14) 0.0275(6) Uani 1 1 d . . . . .
C29 C 1.0045(3) 0.8297(2) 0.44267(16) 0.0396(7) Uani 1 1 d . . . . .
H29 H 0.924371 0.801664 0.401037 0.048 Uiso 1 1 calc R U . . .
C30 C 1.1484(4) 0.8221(2) 0.43382(19) 0.0492(8) Uani 1 1 d . . . . .
H30 H 1.166009 0.789002 0.386077 0.059 Uiso 1 1 calc R U . . .
C31 C 1.2644(3) 0.8624(2) 0.49390(19) 0.0481(8) Uani 1 1 d . . . . .
H31 H 1.362170 0.856569 0.487816 0.058 Uiso 1 1 calc R U . . .
C32 C 1.2395(3) 0.9111(2) 0.56257(17) 0.0414(7) Uani 1 1 d . . . . .
H32 H 1.319999 0.938841 0.604083 0.050 Uiso 1 1 calc R U . . .
C33 C 1.0972(3) 0.91974(19) 0.57153(15) 0.0349(6) Uani 1 1 d . . . . .
H33 H 1.080378 0.954591 0.618933 0.042 Uiso 1 1 calc R U . . .
C34 C 0.6985(3) 0.87227(15) 0.61675(13) 0.0208(5) Uani 1 1 d . . . . .
C35 C 0.6961(3) 0.82938(15) 0.68643(13) 0.0202(5) Uani 1 1 d . . . . .
C36 C 0.5837(3) 0.87633(15) 0.72848(13) 0.0226(5) Uani 1 1 d . . . . .
H36A H 0.488686 0.873209 0.690934 0.027 Uiso 1 1 calc R U . . .
H36B H 0.568515 0.841737 0.767092 0.027 Uiso 1 1 calc R U . . .
C37 C 0.8505(3) 0.84657(15) 0.74174(13) 0.0207(5) Uani 1 1 d . . . . .
H37 H 0.922560 0.816272 0.712818 0.025 Uiso 1 1 calc R U . . .
C38 C 0.8888(3) 0.95068(15) 0.76441(13) 0.0200(5) Uani 1 1 d . . . . .
C39 C 1.0303(3) 0.98600(16) 0.76838(13) 0.0234(5) Uani 1 1 d . . . . .
H39 H 1.104314 0.944013 0.761346 0.028 Uiso 1 1 calc R U . . .
C40 C 1.0646(3) 1.08142(17) 0.78243(15) 0.0290(6) Uani 1 1 d . . . . .
H40 H 1.161756 1.105271 0.785864 0.035 Uiso 1 1 calc R U . . .
C41 C 0.9559(3) 1.14135(17) 0.79136(15) 0.0319(6) Uani 1 1 d . . . . .
H41 H 0.978848 1.206980 0.800717 0.038 Uiso 1 1 calc R U . . .
C42 C 0.8141(3) 1.10823(16) 0.78702(14) 0.0274(6) Uani 1 1 d . . . . .
H42 H 0.740157 1.150701 0.792151 0.033 Uiso 1 1 calc R U . . .
C43 C 0.7801(3) 1.01244(15) 0.77510(13) 0.0207(5) Uani 1 1 d . . . . .
C44 C 0.8536(3) 0.80321(17) 0.81043(14) 0.0261(5) Uani 1 1 d . . . . .
H44A H 0.791816 0.837493 0.843241 0.031 Uiso 1 1 calc R U . . .
H44B H 0.812671 0.737046 0.791711 0.031 Uiso 1 1 calc R U . . .
C45 C 0.6500(3) 0.72834(17) 0.65702(14) 0.0248(5) Uani 1 1 d . . . . .
C46 C 0.6157(3) 0.64720(19) 0.63702(16) 0.0353(7) Uani 1 1 d . . . . .
H46 H 0.588025 0.581758 0.620894 0.042 Uiso 1 1 calc R U . . .
C47 C 0.5952(3) 0.96480(16) 0.90888(14) 0.0249(6) Uani 1 1 d . . . . .
C48 C 0.5101(3) 0.89018(17) 0.91606(15) 0.0320(6) Uani 1 1 d . . . . .
H48 H 0.416093 0.871205 0.882387 0.038 Uiso 1 1 calc R U . . .
C49 C 0.5639(4) 0.84383(19) 0.97285(16) 0.0437(8) Uani 1 1 d . . . . .
H49 H 0.506983 0.792337 0.978341 0.052 Uiso 1 1 calc R U . . .
C50 C 0.7000(4) 0.8721(2) 1.02156(16) 0.0434(8) Uani 1 1 d . . . . .
H50 H 0.737508 0.838735 1.059560 0.052 Uiso 1 1 calc R U . . .
C51 C 0.7824(3) 0.9481(2) 1.01595(15) 0.0406(7) Uani 1 1 d . . . . .
H51 H 0.874688 0.968223 1.051055 0.049 Uiso 1 1 calc R U . . .
C52 C 0.7308(3) 0.99520(18) 0.95913(14) 0.0316(6) Uani 1 1 d . . . . .
H52 H 0.787203 1.047495 0.954582 0.038 Uiso 1 1 calc R U . . .
S02 S 0.82595(7) 0.51286(4) 0.82592(4) 0.02759(19) Uani 1 1 d . . . . .
O1 O 0.4230(2) 0.34211(15) 0.93936(11) 0.0501(6) Uani 1 1 d . . . . .
O2 O 0.2457(2) 0.28569(14) 0.84115(12) 0.0461(5) Uani 1 1 d . . . . .
O3 O 0.29252(19) 0.34263(11) 0.59720(10) 0.0290(4) Uani 1 1 d . . . . .
O4 O 0.5008(2) 0.41620(12) 0.59067(10) 0.0324(4) Uani 1 1 d . . . . .
O5 O 0.93152(19) 0.47482(14) 0.78435(11) 0.0397(5) Uani 1 1 d . . . . .
O6 O 0.8269(2) 0.61169(12) 0.85342(11) 0.0395(5) Uani 1 1 d . . . . .
N1 N 0.6639(2) 0.47412(13) 0.76643(11) 0.0220(4) Uani 1 1 d . . . . .
N2 N 0.3741(2) 0.31258(13) 0.87061(13) 0.0287(5) Uani 1 1 d . . . . .
C1 C 0.4071(3) 0.45140(15) 0.77323(13) 0.0193(5) Uani 1 1 d . . . . .
C2 C 0.2754(3) 0.48775(16) 0.78156(13) 0.0226(5) Uani 1 1 d . . . . .
H2 H 0.191919 0.446231 0.775669 0.027 Uiso 1 1 calc R U . . .
C3 C 0.2629(3) 0.58351(17) 0.79833(14) 0.0274(6) Uani 1 1 d . . . . .
H3 H 0.172539 0.608034 0.805060 0.033 Uiso 1 1 calc R U . . .
C4 C 0.3849(3) 0.64278(17) 0.80508(15) 0.0300(6) Uani 1 1 d . . . . .
H4 H 0.377673 0.708667 0.816684 0.036 Uiso 1 1 calc R U . . .
C5 C 0.5161(3) 0.60848(16) 0.79539(14) 0.0267(6) Uani 1 1 d . . . . .
H5 H 0.597666 0.650431 0.798911 0.032 Uiso 1 1 calc R U . . .
C6 C 0.5299(2) 0.51161(15) 0.78029(13) 0.0196(5) Uani 1 1 d . . . . .
C7 C 0.4156(3) 0.34709(15) 0.75039(13) 0.0208(5) Uani 1 1 d . . . . .
H7 H 0.313983 0.317174 0.725987 0.025 Uiso 1 1 calc R U . . .
C8 C 0.5080(3) 0.32811(15) 0.68855(13) 0.0205(5) Uani 1 1 d . . . . .
C9 C 0.5162(3) 0.22635(17) 0.66044(14) 0.0247(5) Uani 1 1 d . . . . .
C10 C 0.5243(3) 0.14483(18) 0.64075(15) 0.0326(6) Uani 1 1 d . . . . .
H10 H 0.530792 0.079146 0.624880 0.039 Uiso 1 1 calc R U . . .
C11 C 0.6628(3) 0.37523(16) 0.72317(14) 0.0238(5) Uani 1 1 d . . . . .
H11A H 0.717414 0.339192 0.758404 0.029 Uiso 1 1 calc R U . . .
H11B H 0.714406 0.373711 0.681196 0.029 Uiso 1 1 calc R U . . .
C12 C 0.4348(3) 0.36843(15) 0.61982(13) 0.0226(5) Uani 1 1 d . . . . .
C13 C 0.2076(3) 0.38050(18) 0.53466(15) 0.0346(6) Uani 1 1 d . . . . .
H13A H 0.114957 0.340568 0.510207 0.041 Uiso 1 1 calc R U . . .
H13B H 0.264564 0.379192 0.494866 0.041 Uiso 1 1 calc R U . . .
C14 C 0.1730(3) 0.47905(19) 0.56437(15) 0.0353(6) Uani 1 1 d . . . . .
C15 C 0.0662(4) 0.4973(3) 0.60574(18) 0.0519(8) Uani 1 1 d . . . . .
H15 H 0.014383 0.446979 0.616187 0.062 Uiso 1 1 calc R U . . .
C16 C 0.0338(5) 0.5902(3) 0.6325(2) 0.0728(12) Uani 1 1 d . . . . .
H16 H -0.038848 0.603161 0.661618 0.087 Uiso 1 1 calc R U . . .
C17 C 0.1072(6) 0.6611(3) 0.6163(2) 0.0770(12) Uani 1 1 d . . . . .
H17 H 0.084724 0.723758 0.634216 0.092 Uiso 1 1 calc R U . . .
C18 C 0.2107(5) 0.6453(2) 0.5758(2) 0.0649(10) Uani 1 1 d . . . . .
H18 H 0.260263 0.696236 0.564998 0.078 Uiso 1 1 calc R U . . .
C19 C 0.2456(4) 0.5537(2) 0.54949(19) 0.0495(8) Uani 1 1 d . . . . .
H19 H 0.319619 0.542476 0.521151 0.059 Uiso 1 1 calc R U . . .
C20 C 0.4788(3) 0.30515(16) 0.81840(14) 0.0246(5) Uani 1 1 d . . . . .
H20A H 0.495231 0.238481 0.799397 0.030 Uiso 1 1 calc R U . . .
H20B H 0.574544 0.339079 0.847390 0.030 Uiso 1 1 calc R U . . .
C21 C 0.8344(3) 0.45972(16) 0.90338(14) 0.0257(6) Uani 1 1 d . . . . .
C22 C 0.9136(3) 0.38234(17) 0.90704(15) 0.0321(6) Uani 1 1 d . . . . .
H22 H 0.970925 0.361239 0.870587 0.038 Uiso 1 1 calc R U . . .
C23 C 0.9086(4) 0.33604(19) 0.96406(17) 0.0432(7) Uani 1 1 d . . . . .
H23 H 0.963918 0.283236 0.967467 0.052 Uiso 1 1 calc R U . . .
C24 C 0.8238(4) 0.3658(2) 1.01613(16) 0.0435(7) Uani 1 1 d . . . . .
H24 H 0.818056 0.332246 1.054245 0.052 Uiso 1 1 calc R U . . .
C25 C 0.7470(3) 0.4446(2) 1.01305(15) 0.0391(7) Uani 1 1 d . . . . .
H25 H 0.691225 0.466204 1.050164 0.047 Uiso 1 1 calc R U . . .
C26 C 0.7511(3) 0.49160(18) 0.95674(14) 0.0321(6) Uani 1 1 d . . . . .
H26 H 0.697663 0.545353 0.954231 0.039 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
S2 O9 1.4287(18) . ?
S2 O10 1.419(2) . ?
S2 N4 1.6646(18) . ?
S2 C47 1.755(3) . ?
O7 N3 1.212(3) . ?
O8 N3 1.216(3) . ?
O11 C27 1.470(3) . ?
O11 C34 1.321(3) . ?
O12 C34 1.204(3) . ?
N3 C44 1.495(3) . ?
N4 C36 1.487(3) . ?
N4 C43 1.440(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.493(3) . ?
C28 C29 1.376(4) . ?
C28 C33 1.389(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.396(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.373(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.369(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.384(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.548(3) . ?
C35 C36 1.526(3) . ?
C35 C37 1.549(3) . ?
C35 C45 1.476(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37 1.0000 . ?
C37 C38 1.502(3) . ?
C37 C44 1.527(3) . ?
C38 C39 1.391(3) . ?
C38 C43 1.397(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.382(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.376(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.381(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.391(3) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.178(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.385(3) . ?
C47 C52 1.388(4) . ?
C48 H48 0.9500 . ?
C48 C49 1.380(4) . ?
C49 H49 0.9500 . ?
C49 C50 1.377(4) . ?
C50 H50 0.9500 . ?
C50 C51 1.376(4) . ?
C51 H51 0.9500 . ?
C51 C52 1.383(4) . ?
C52 H52 0.9500 . ?
S02 O5 1.4267(19) . ?
S02 O6 1.4236(19) . ?
S02 N1 1.660(2) . ?
S02 C21 1.754(2) . ?
O1 N2 1.212(3) . ?
O2 N2 1.219(3) . ?
O3 C12 1.323(3) . ?
O3 C13 1.470(3) . ?
O4 C12 1.204(3) . ?
N1 C6 1.434(3) . ?
N1 C11 1.487(3) . ?
N2 C20 1.503(3) . ?
C1 C2 1.382(3) . ?
C1 C6 1.396(3) . ?
C1 C7 1.503(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.384(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.384(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.372(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.401(3) . ?
C7 H7 1.0000 . ?
C7 C8 1.551(3) . ?
C7 C20 1.523(3) . ?
C8 C9 1.476(3) . ?
C8 C11 1.525(3) . ?
C8 C12 1.542(3) . ?
C9 C10 1.179(3) . ?
C10 H10 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.497(4) . ?
C14 C15 1.379(4) . ?
C14 C19 1.384(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.407(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.355(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.339(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.395(5) . ?
C19 H19 0.9500 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.379(4) . ?
C21 C26 1.388(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.376(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.375(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.384(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.370(4) . ?
C26 H26 0.9500 . ?

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
O9 S2 N4 108.09(10) . . ?
O9 S2 C47 108.62(11) . . ?
O10 S2 O9 120.30(12) . . ?
O10 S2 N4 104.98(10) . . ?
O10 S2 C47 108.68(11) . . ?
N4 S2 C47 105.14(10) . . ?
C34 O11 C27 115.27(18) . . ?
O7 N3 O8 124.2(2) . . ?
O7 N3 C44 118.3(2) . . ?
O8 N3 C44 117.5(2) . . ?
C36 N4 S2 111.83(13) . . ?
C43 N4 S2 122.04(15) . . ?
C43 N4 C36 120.26(18) . . ?
O11 C27 H27A 110.2 . . ?
O11 C27 H27B 110.2 . . ?
O11 C27 C28 107.5(2) . . ?
H27A C27 H27B 108.5 . . ?
C28 C27 H27A 110.2 . . ?
C28 C27 H27B 110.2 . . ?
C29 C28 C27 121.2(3) . . ?
C29 C28 C33 119.2(2) . . ?
C33 C28 C27 119.5(2) . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 119.9(3) . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.2(3) . . ?
C31 C30 H30 119.9 . . ?
C30 C31 H31 119.9 . . ?
C32 C31 C30 120.1(3) . . ?
C32 C31 H31 119.9 . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C33 120.0(3) . . ?
C33 C32 H32 120.0 . . ?
C28 C33 H33 119.8 . . ?
C32 C33 C28 120.5(3) . . ?
C32 C33 H33 119.8 . . ?
O11 C34 C35 111.8(2) . . ?
O12 C34 O11 124.8(2) . . ?
O12 C34 C35 123.3(2) . . ?
C34 C35 C37 109.29(16) . . ?
C36 C35 C34 108.86(19) . . ?
C36 C35 C37 109.78(18) . . ?
C45 C35 C34 108.36(18) . . ?
C45 C35 C36 108.78(17) . . ?
C45 C35 C37 111.7(2) . . ?
N4 C36 C35 111.85(17) . . ?
N4 C36 H36A 109.2 . . ?
N4 C36 H36B 109.2 . . ?
C35 C36 H36A 109.2 . . ?
C35 C36 H36B 109.2 . . ?
H36A C36 H36B 107.9 . . ?
C35 C37 H37 108.5 . . ?
C38 C37 C35 106.95(19) . . ?
C38 C37 H37 108.5 . . ?
C38 C37 C44 113.47(19) . . ?
C44 C37 C35 110.91(17) . . ?
C44 C37 H37 108.5 . . ?
C39 C38 C37 119.8(2) . . ?
C39 C38 C43 119.6(2) . . ?
C43 C38 C37 120.3(2) . . ?
C38 C39 H39 119.6 . . ?
C40 C39 C38 120.8(2) . . ?
C40 C39 H39 119.6 . . ?
C39 C40 H40 120.5 . . ?
C41 C40 C39 119.0(2) . . ?
C41 C40 H40 120.5 . . ?
C40 C41 H41 119.3 . . ?
C40 C41 C42 121.5(2) . . ?
C42 C41 H41 119.3 . . ?
C41 C42 H42 120.1 . . ?
C41 C42 C43 119.7(2) . . ?
C43 C42 H42 120.1 . . ?
C38 C43 N4 119.82(19) . . ?
C42 C43 N4 120.7(2) . . ?
C42 C43 C38 119.3(2) . . ?
N3 C44 C37 110.41(18) . . ?
N3 C44 H44A 109.6 . . ?
N3 C44 H44B 109.6 . . ?
C37 C44 H44A 109.6 . . ?
C37 C44 H44B 109.6 . . ?
H44A C44 H44B 108.1 . . ?
C46 C45 C35 176.8(3) . . ?
C45 C46 H46 180.0 . . ?
C48 C47 S2 119.7(2) . . ?
C48 C47 C52 121.2(2) . . ?
C52 C47 S2 119.08(18) . . ?
C47 C48 H48 120.5 . . ?
C49 C48 C47 119.0(3) . . ?
C49 C48 H48 120.5 . . ?
C48 C49 H49 120.0 . . ?
C50 C49 C48 120.0(2) . . ?
C50 C49 H49 120.0 . . ?
C49 C50 H50 119.6 . . ?
C51 C50 C49 120.9(3) . . ?
C51 C50 H50 119.6 . . ?
C50 C51 H51 120.0 . . ?
C50 C51 C52 119.9(3) . . ?
C52 C51 H51 120.0 . . ?
C47 C52 H52 120.5 . . ?
C51 C52 C47 118.9(2) . . ?
C51 C52 H52 120.5 . . ?
O5 S02 N1 105.04(10) . . ?
O5 S02 C21 108.48(12) . . ?
O6 S02 O5 120.06(11) . . ?
O6 S02 N1 108.14(11) . . ?
O6 S02 C21 108.90(11) . . ?
N1 S02 C21 105.22(10) . . ?
C12 O3 C13 116.89(18) . . ?
C6 N1 S02 122.25(15) . . ?
C6 N1 C11 120.15(18) . . ?
C11 N1 S02 111.85(16) . . ?
O1 N2 O2 124.1(2) . . ?
O1 N2 C20 118.2(2) . . ?
O2 N2 C20 117.7(2) . . ?
C2 C1 C6 120.0(2) . . ?
C2 C1 C7 120.17(19) . . ?
C6 C1 C7 119.7(2) . . ?
C1 C2 H2 119.4 . . ?
C1 C2 C3 121.2(2) . . ?
C3 C2 H2 119.4 . . ?
C2 C3 H3 120.7 . . ?
C4 C3 C2 118.5(2) . . ?
C4 C3 H3 120.7 . . ?
C3 C4 H4 119.3 . . ?
C5 C4 C3 121.4(2) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.0(2) . . ?
C6 C5 H5 120.0 . . ?
C1 C6 N1 120.18(19) . . ?
C1 C6 C5 118.8(2) . . ?
C5 C6 N1 120.88(19) . . ?
C1 C7 H7 108.2 . . ?
C1 C7 C8 107.10(16) . . ?
C1 C7 C20 113.18(18) . . ?
C8 C7 H7 108.2 . . ?
C20 C7 H7 108.2 . . ?
C20 C7 C8 111.71(19) . . ?
C9 C8 C7 110.48(17) . . ?
C9 C8 C11 109.33(19) . . ?
C9 C8 C12 108.73(18) . . ?
C11 C8 C7 109.68(18) . . ?
C11 C8 C12 109.39(17) . . ?
C12 C8 C7 109.20(18) . . ?
C10 C9 C8 177.6(3) . . ?
C9 C10 H10 180.0 . . ?
N1 C11 C8 112.83(18) . . ?
N1 C11 H11A 109.0 . . ?
N1 C11 H11B 109.0 . . ?
C8 C11 H11A 109.0 . . ?
C8 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
O3 C12 C8 111.23(17) . . ?
O4 C12 O3 125.2(2) . . ?
O4 C12 C8 123.6(2) . . ?
O3 C13 H13A 109.4 . . ?
O3 C13 H13B 109.4 . . ?
O3 C13 C14 111.2(2) . . ?
H13A C13 H13B 108.0 . . ?
C14 C13 H13A 109.4 . . ?
C14 C13 H13B 109.4 . . ?
C15 C14 C13 120.8(3) . . ?
C15 C14 C19 118.6(3) . . ?
C19 C14 C13 120.6(3) . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.1(3) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 120.4 . . ?
C17 C16 C15 119.3(4) . . ?
C17 C16 H16 120.4 . . ?
C16 C17 H17 119.1 . . ?
C18 C17 C16 121.8(4) . . ?
C18 C17 H17 119.1 . . ?
C17 C18 H18 120.1 . . ?
C17 C18 C19 119.7(4) . . ?
C19 C18 H18 120.1 . . ?
C14 C19 C18 120.5(3) . . ?
C14 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
N2 C20 C7 109.65(19) . . ?
N2 C20 H20A 109.7 . . ?
N2 C20 H20B 109.7 . . ?
C7 C20 H20A 109.7 . . ?
C7 C20 H20B 109.7 . . ?
H20A C20 H20B 108.2 . . ?
C22 C21 S02 119.7(2) . . ?
C22 C21 C26 120.8(2) . . ?
C26 C21 S02 119.2(2) . . ?
C21 C22 H22 120.4 . . ?
C23 C22 C21 119.3(3) . . ?
C23 C22 H22 120.4 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.3(3) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.0(3) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.3(3) . . ?
C26 C25 H25 119.8 . . ?
C21 C26 H26 120.4 . . ?
C25 C26 C21 119.2(3) . . ?
C25 C26 H26 120.4 . . ?

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
S2 N4 C36 C35 -164.47(16) . . . . ?
S2 N4 C43 C38 133.62(19) . . . . ?
S2 N4 C43 C42 -51.1(3) . . . . ?
S2 C47 C48 C49 175.00(19) . . . . ?
S2 C47 C52 C51 -175.4(2) . . . . ?
O7 N3 C44 C37 -46.7(3) . . . . ?
O8 N3 C44 C37 135.2(2) . . . . ?
O9 S2 N4 C36 -172.17(16) . . . . ?
O9 S2 N4 C43 34.8(2) . . . . ?
O9 S2 C47 C48 142.99(19) . . . . ?
O9 S2 C47 C52 -39.9(2) . . . . ?
O10 S2 N4 C36 -42.62(18) . . . . ?
O10 S2 N4 C43 164.35(17) . . . . ?
O10 S2 C47 C48 10.5(2) . . . . ?
O10 S2 C47 C52 -172.46(19) . . . . ?
O11 C27 C28 C29 120.8(2) . . . . ?
O11 C27 C28 C33 -61.9(3) . . . . ?
O11 C34 C35 C36 168.75(18) . . . . ?
O11 C34 C35 C37 48.8(2) . . . . ?
O11 C34 C35 C45 -73.1(2) . . . . ?
O12 C34 C35 C36 -12.0(3) . . . . ?
O12 C34 C35 C37 -131.9(2) . . . . ?
O12 C34 C35 C45 106.2(3) . . . . ?
N4 S2 C47 C48 -101.5(2) . . . . ?
N4 S2 C47 C52 75.6(2) . . . . ?
C27 O11 C34 O12 4.2(3) . . . . ?
C27 O11 C34 C35 -176.56(18) . . . . ?
C27 C28 C29 C30 178.4(3) . . . . ?
C27 C28 C33 C32 -179.1(2) . . . . ?
C28 C29 C30 C31 0.1(5) . . . . ?
C29 C28 C33 C32 -1.7(4) . . . . ?
C29 C30 C31 C32 -0.6(5) . . . . ?
C30 C31 C32 C33 0.0(4) . . . . ?
C31 C32 C33 C28 1.2(4) . . . . ?
C33 C28 C29 C30 1.0(4) . . . . ?
C34 O11 C27 C28 162.8(2) . . . . ?
C34 C35 C36 N4 -69.0(2) . . . . ?
C34 C35 C37 C38 57.1(2) . . . . ?
C34 C35 C37 C44 -178.67(18) . . . . ?
C35 C37 C38 C39 -138.5(2) . . . . ?
C35 C37 C38 C43 36.0(3) . . . . ?
C35 C37 C44 N3 171.54(18) . . . . ?
C36 N4 C43 C38 -17.2(3) . . . . ?
C36 N4 C43 C42 158.1(2) . . . . ?
C36 C35 C37 C38 -62.2(2) . . . . ?
C36 C35 C37 C44 62.0(2) . . . . ?
C37 C35 C36 N4 50.6(2) . . . . ?
C37 C38 C39 C40 174.3(2) . . . . ?
C37 C38 C43 N4 3.0(3) . . . . ?
C37 C38 C43 C42 -172.4(2) . . . . ?
C38 C37 C44 N3 -68.1(3) . . . . ?
C38 C39 C40 C41 -1.0(4) . . . . ?
C39 C38 C43 N4 177.5(2) . . . . ?
C39 C38 C43 C42 2.1(3) . . . . ?
C39 C40 C41 C42 0.4(4) . . . . ?
C40 C41 C42 C43 1.5(4) . . . . ?
C41 C42 C43 N4 -178.0(2) . . . . ?
C41 C42 C43 C38 -2.7(4) . . . . ?
C43 N4 C36 C35 -10.9(3) . . . . ?
C43 C38 C39 C40 -0.3(3) . . . . ?
C44 C37 C38 C39 98.9(2) . . . . ?
C44 C37 C38 C43 -86.6(3) . . . . ?
C45 C35 C36 N4 173.08(19) . . . . ?
C45 C35 C37 C38 177.03(17) . . . . ?
C45 C35 C37 C44 -58.8(2) . . . . ?
C47 S2 N4 C36 71.96(18) . . . . ?
C47 S2 N4 C43 -81.08(19) . . . . ?
C47 C48 C49 C50 0.3(4) . . . . ?
C48 C47 C52 C51 1.7(4) . . . . ?
C48 C49 C50 C51 1.8(4) . . . . ?
C49 C50 C51 C52 -2.2(4) . . . . ?
C50 C51 C52 C47 0.4(4) . . . . ?
C52 C47 C48 C49 -2.0(4) . . . . ?
S02 N1 C6 C1 -133.21(19) . . . . ?
S02 N1 C6 C5 51.6(3) . . . . ?
S02 N1 C11 C8 161.67(15) . . . . ?
S02 C21 C22 C23 -174.1(2) . . . . ?
S02 C21 C26 C25 174.0(2) . . . . ?
O1 N2 C20 C7 -132.8(2) . . . . ?
O2 N2 C20 C7 49.5(3) . . . . ?
O3 C13 C14 C15 -74.9(3) . . . . ?
O3 C13 C14 C19 106.4(3) . . . . ?
O5 S02 N1 C6 -167.18(16) . . . . ?
O5 S02 N1 C11 39.57(16) . . . . ?
O5 S02 C21 C22 -11.2(2) . . . . ?
O5 S02 C21 C26 174.05(19) . . . . ?
O6 S02 N1 C6 -37.85(19) . . . . ?
O6 S02 N1 C11 168.90(14) . . . . ?
O6 S02 C21 C22 -143.5(2) . . . . ?
O6 S02 C21 C26 41.8(2) . . . . ?
N1 S02 C21 C22 100.8(2) . . . . ?
N1 S02 C21 C26 -74.0(2) . . . . ?
C1 C2 C3 C4 1.4(4) . . . . ?
C1 C7 C8 C9 -177.51(19) . . . . ?
C1 C7 C8 C11 61.9(2) . . . . ?
C1 C7 C8 C12 -58.0(2) . . . . ?
C1 C7 C20 N2 67.5(2) . . . . ?
C2 C1 C6 N1 -175.7(2) . . . . ?
C2 C1 C6 C5 -0.4(3) . . . . ?
C2 C1 C7 C8 136.4(2) . . . . ?
C2 C1 C7 C20 -100.1(2) . . . . ?
C2 C3 C4 C5 0.1(4) . . . . ?
C3 C4 C5 C6 -1.7(4) . . . . ?
C4 C5 C6 N1 177.1(2) . . . . ?
C4 C5 C6 C1 1.8(3) . . . . ?
C6 N1 C11 C8 7.8(3) . . . . ?
C6 C1 C2 C3 -1.2(3) . . . . ?
C6 C1 C7 C8 -38.8(3) . . . . ?
C6 C1 C7 C20 84.8(2) . . . . ?
C7 C1 C2 C3 -176.4(2) . . . . ?
C7 C1 C6 N1 -0.5(3) . . . . ?
C7 C1 C6 C5 174.8(2) . . . . ?
C7 C8 C11 N1 -47.5(2) . . . . ?
C7 C8 C12 O3 -48.3(2) . . . . ?
C7 C8 C12 O4 132.5(2) . . . . ?
C8 C7 C20 N2 -171.55(18) . . . . ?
C9 C8 C11 N1 -168.80(18) . . . . ?
C9 C8 C12 O3 72.3(2) . . . . ?
C9 C8 C12 O4 -106.9(2) . . . . ?
C11 N1 C6 C1 17.9(3) . . . . ?
C11 N1 C6 C5 -157.3(2) . . . . ?
C11 C8 C12 O3 -168.39(18) . . . . ?
C11 C8 C12 O4 12.4(3) . . . . ?
C12 O3 C13 C14 -79.3(3) . . . . ?
C12 C8 C11 N1 72.2(2) . . . . ?
C13 O3 C12 O4 -4.1(3) . . . . ?
C13 O3 C12 C8 176.78(18) . . . . ?
C13 C14 C15 C16 -179.3(3) . . . . ?
C13 C14 C19 C18 178.6(3) . . . . ?
C14 C15 C16 C17 0.8(5) . . . . ?
C15 C14 C19 C18 -0.1(5) . . . . ?
C15 C16 C17 C18 -0.4(6) . . . . ?
C16 C17 C18 C19 -0.3(6) . . . . ?
C17 C18 C19 C14 0.6(5) . . . . ?
C19 C14 C15 C16 -0.6(4) . . . . ?
C20 C7 C8 C9 58.0(2) . . . . ?
C20 C7 C8 C11 -62.6(2) . . . . ?
C20 C7 C8 C12 177.57(18) . . . . ?
C21 S02 N1 C6 78.41(18) . . . . ?
C21 S02 N1 C11 -74.84(16) . . . . ?
C21 C22 C23 C24 0.9(4) . . . . ?
C22 C21 C26 C25 -0.7(4) . . . . ?
C22 C23 C24 C25 -2.2(4) . . . . ?
C23 C24 C25 C26 2.1(4) . . . . ?
C24 C25 C26 C21 -0.6(4) . . . . ?
C26 C21 C22 C23 0.5(4) . . . . ?

_olex2_date_sample_data_collection 2023-06-12
_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 1.959
_oxdiff_exptl_absorpt_empirical_full_min 0.531
####################################################################### 
# 
# 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_y-100
_database_code_depnum_ccdc_archive 'CCDC 2303256'
loop_
_audit_author_name
_audit_author_address
'Nengzhong Wang'
;China Three Gorges University
China
;
_audit_update_record             
;
2023-10-24 deposited with the CCDC.	2024-03-18 downloaded from the CCDC.
;
_audit_creation_date             2023-10-24
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H30 N2 O4 S'
_chemical_formula_sum            'C33 H30 N2 O4 S'
_chemical_formula_weight         550.65
_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 0.0181 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      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                   10.0509(5)
_cell_length_b                   11.7269(5)
_cell_length_c                   12.5630(5)
_cell_angle_alpha                100.660(4)
_cell_angle_beta                 98.042(4)
_cell_angle_gamma                109.309(5)
_cell_volume                     1340.68(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5211
_cell_measurement_temperature    158(14)
_cell_measurement_theta_max      73.9120
_cell_measurement_theta_min      3.6270
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.420
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38201
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark colourless'
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1152
_diffrn_reflns_av_unetI/netI     0.0879
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9131
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.857
_diffrn_reflns_theta_min         3.667
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      158(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     23.00  64.00   1.00    1.20    --   40.73  77.00 -30.00   41
  2  ω     87.00 113.00   1.00    1.20    --   40.73  77.00 -30.00   26
  3  ω     83.00 151.00   1.00    3.00    --  107.58  45.00 -30.00   68
  4  ω    128.00 154.00   1.00    3.00    --  107.58 -15.00  30.00   26
  5  ω     87.00 139.00   1.00    3.00    --  107.58  45.00 -90.00   52
  6  ω    118.00 178.00   1.00    3.00    --  107.58  30.00-150.00   60
  7  ω     80.00 106.00   1.00    3.00    --  107.58  30.00-150.00   26
  8  ω     83.00 117.00   1.00    3.00    --  107.58  45.00-120.00   34
  9  ω     59.00 106.00   1.00    3.00    --  107.58 -45.00 -90.00   47
 10  ω     72.00 102.00   1.00    3.00    --  107.58 -94.00 -60.00   30
 11  ω     78.00 121.00   1.00    3.00    --  107.58-125.00-180.00   43
 12  ω     34.00 139.00   1.00    3.00    --  107.58 -77.00-180.00  105
 13  ω     40.00 137.00   1.00    3.00    --  107.58 -61.00  30.00   97
 14  ω     39.00 121.00   1.00    3.00    --  107.58-130.00  82.00   82
 15  ω     26.00 109.00   1.00    3.00    --  107.58 -15.00  30.00   83
 16  ω      2.00  40.00   1.00    1.20    --   40.73 -99.00 150.00   38
 17  ω   -114.00 -16.00   1.00    1.20    --  -40.73 -38.00 -90.00   98
 18  ω    -97.00  -8.00   1.00    1.20    --  -40.73 130.00 154.00   89
 19  ω   -111.00 -13.00   1.00    1.20    --  -40.73 -57.00  30.00   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1201121000
_diffrn_orient_matrix_UB_12      -0.0192079000
_diffrn_orient_matrix_UB_13      0.0663187000
_diffrn_orient_matrix_UB_21      -0.1151071000
_diffrn_orient_matrix_UB_22      -0.0575257000
_diffrn_orient_matrix_UB_23      -0.1092106000
_diffrn_orient_matrix_UB_31      0.0013147000
_diffrn_orient_matrix_UB_32      -0.1302392000
_diffrn_orient_matrix_UB_33      0.0035673000
_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                4174
_reflns_number_total             5230
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         1.009
_refine_diff_density_min         -0.707
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         5230
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0878
_refine_ls_R_factor_gt           0.0792
_refine_ls_restrained_S_all      0.989
_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)+(0.1574P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2000
_refine_ls_wR_factor_ref         0.2061
_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 Ternary CH refined with riding coordinates:
 C14(H14), C22(H22)
2.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C18(H18A,H18B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C30(H30), C31(H31), C32(H32),
  C33(H33), C34(H34)
2.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C21(H21A,H21B,H21C)
;
_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 0.68942(6) 0.87549(5) 0.62290(5) 0.0240(2) Uani 1 1 d . . . . .
O1 O 0.7121(2) 0.96426(18) 0.55685(15) 0.0307(4) Uani 1 1 d . . . . .
O2 O 0.7905(2) 0.90019(18) 0.72391(15) 0.0295(4) Uani 1 1 d . . . . .
O3 O 0.6220(3) 0.5392(2) 0.16185(16) 0.0430(5) Uani 1 1 d . . . . .
O4 O 0.5550(2) 0.70291(18) 0.20831(14) 0.0277(4) Uani 1 1 d . . . . .
N1 N 0.6856(2) 0.7458(2) 0.54216(17) 0.0263(5) Uani 1 1 d . . . . .
N2 N 0.9511(3) 0.7139(3) 0.3643(2) 0.0390(6) Uani 1 1 d . . . . .
C1 C 0.5152(3) 0.8481(2) 0.6502(2) 0.0256(5) Uani 1 1 d . . . . .
C2 C 0.4133(3) 0.8669(2) 0.5755(2) 0.0283(5) Uani 1 1 d . . . . .
H2 H 0.437527 0.894436 0.511783 0.034 Uiso 1 1 calc R U . . .
C3 C 0.2750(3) 0.8449(3) 0.5954(2) 0.0315(6) Uani 1 1 d . . . . .
H3 H 0.204943 0.857515 0.544622 0.038 Uiso 1 1 calc R U . . .
C4 C 0.2381(3) 0.8048(3) 0.6884(2) 0.0313(6) Uani 1 1 d . . . . .
C5 C 0.3425(3) 0.7877(3) 0.7620(2) 0.0318(6) Uani 1 1 d . . . . .
H5 H 0.318431 0.760301 0.825858 0.038 Uiso 1 1 calc R U . . .
C6 C 0.4809(3) 0.8095(3) 0.7445(2) 0.0289(5) Uani 1 1 d . . . . .
H6 H 0.551298 0.798388 0.796074 0.035 Uiso 1 1 calc R U . . .
C7 C 0.0872(3) 0.7792(3) 0.7079(3) 0.0425(7) Uani 1 1 d . . . . .
H7A H 0.075494 0.858373 0.735382 0.064 Uiso 1 1 calc R U . . .
H7B H 0.071464 0.729489 0.762826 0.064 Uiso 1 1 calc R U . . .
H7C H 0.016841 0.733152 0.638027 0.064 Uiso 1 1 calc R U . . .
C8 C 0.7074(2) 0.6447(2) 0.5808(2) 0.0251(5) Uani 1 1 d . . . . .
C9 C 0.7068(3) 0.6334(3) 0.6899(2) 0.0290(5) Uani 1 1 d . . . . .
H9 H 0.684107 0.691314 0.740694 0.035 Uiso 1 1 calc R U . . .
C10 C 0.7391(3) 0.5380(3) 0.7240(2) 0.0310(6) Uani 1 1 d . . . . .
H10 H 0.740452 0.532099 0.798488 0.037 Uiso 1 1 calc R U . . .
C11 C 0.7694(3) 0.4517(3) 0.6514(2) 0.0322(6) Uani 1 1 d . . . . .
H11 H 0.793824 0.387653 0.675516 0.039 Uiso 1 1 calc R U . . .
C12 C 0.7635(3) 0.4600(3) 0.5425(2) 0.0305(6) Uani 1 1 d . . . . .
H12 H 0.780767 0.398602 0.491433 0.037 Uiso 1 1 calc R U . . .
C13 C 0.7332(2) 0.5551(2) 0.5055(2) 0.0255(5) Uani 1 1 d . . . . .
C14 C 0.7354(3) 0.5568(3) 0.3854(2) 0.0282(5) Uani 1 1 d . . . . .
H14 H 0.667134 0.475348 0.335582 0.034 Uiso 1 1 calc R U . . .
C15 C 0.8897(3) 0.5823(3) 0.3637(2) 0.0401(7) Uani 1 1 d . . . . .
H15A H 0.949752 0.563410 0.422409 0.048 Uiso 1 1 calc R U . . .
H15B H 0.885481 0.529392 0.291134 0.048 Uiso 1 1 calc R U . . .
C17 C 0.8519(3) 0.7594(3) 0.3577(2) 0.0311(6) Uani 1 1 d . . . . .
C18 C 0.6123(3) 0.7140(2) 0.42513(19) 0.0246(5) Uani 1 1 d . . . . .
H18A H 0.601527 0.788911 0.405527 0.030 Uiso 1 1 calc R U . . .
H18B H 0.514680 0.649780 0.413071 0.030 Uiso 1 1 calc R U . . .
C19 C 0.6995(3) 0.6648(2) 0.35128(19) 0.0245(5) Uani 1 1 d . . . . .
C20 C 0.6206(3) 0.6243(2) 0.2291(2) 0.0267(5) Uani 1 1 d . . . . .
C21 C 0.8781(3) 0.8901(3) 0.3501(3) 0.0407(7) Uani 1 1 d . . . . .
H21A H 0.981574 0.934594 0.357221 0.061 Uiso 1 1 calc R U . . .
H21B H 0.844824 0.932167 0.409784 0.061 Uiso 1 1 calc R U . . .
H21C H 0.824968 0.889335 0.278147 0.061 Uiso 1 1 calc R U . . .
C22 C 0.4872(3) 0.6885(3) 0.0927(2) 0.0273(5) Uani 1 1 d . . . . .
H22 H 0.469640 0.602592 0.048864 0.033 Uiso 1 1 calc R U . . .
C23 C 0.5947(3) 0.7826(3) 0.0482(2) 0.0276(5) Uani 1 1 d . . . . .
C24 C 0.6002(3) 0.9047(3) 0.0605(2) 0.0329(6) Uani 1 1 d . . . . .
H24 H 0.531661 0.929679 0.093593 0.040 Uiso 1 1 calc R U . . .
C25 C 0.7060(3) 0.9901(3) 0.0245(2) 0.0360(6) Uani 1 1 d . . . . .
H25 H 0.709769 1.073388 0.033443 0.043 Uiso 1 1 calc R U . . .
C26 C 0.8058(3) 0.9539(3) -0.0244(2) 0.0353(6) Uani 1 1 d . . . . .
H26 H 0.877371 1.012210 -0.049622 0.042 Uiso 1 1 calc R U . . .
C27 C 0.8012(3) 0.8335(3) -0.0365(2) 0.0342(6) Uani 1 1 d . . . . .
H27 H 0.870369 0.809045 -0.069241 0.041 Uiso 1 1 calc R U . . .
C28 C 0.6955(3) 0.7473(3) -0.0009(2) 0.0304(6) Uani 1 1 d . . . . .
H28 H 0.692246 0.664110 -0.010250 0.036 Uiso 1 1 calc R U . . .
C29 C 0.3442(3) 0.7035(2) 0.0937(2) 0.0276(5) Uani 1 1 d . . . . .
C30 C 0.3215(3) 0.7787(3) 0.1833(2) 0.0344(6) Uani 1 1 d . . . . .
H30 H 0.398660 0.824256 0.245671 0.041 Uiso 1 1 calc R U . . .
C31 C 0.1871(3) 0.7880(3) 0.1824(3) 0.0405(7) Uani 1 1 d . . . . .
H31 H 0.171846 0.838735 0.244139 0.049 Uiso 1 1 calc R U . . .
C32 C 0.0752(3) 0.7223(3) 0.0903(3) 0.0444(7) Uani 1 1 d . . . . .
H32 H -0.017373 0.727159 0.089619 0.053 Uiso 1 1 calc R U . . .
C33 C 0.0976(3) 0.6505(3) 0.0005(3) 0.0450(7) Uani 1 1 d . . . . .
H33 H 0.021271 0.608294 -0.063064 0.054 Uiso 1 1 calc R U . . .
C34 C 0.2314(3) 0.6390(3) 0.0017(2) 0.0341(6) Uani 1 1 d . . . . .
H34 H 0.245510 0.587309 -0.060024 0.041 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
S1 O1 1.428(2) . ?
S1 O2 1.4267(19) . ?
S1 N1 1.650(2) . ?
S1 C1 1.767(2) . ?
O3 C20 1.188(3) . ?
O4 C20 1.340(3) . ?
O4 C22 1.469(3) . ?
N1 C8 1.429(3) . ?
N1 C18 1.468(3) . ?
N2 C15 1.459(5) . ?
N2 C17 1.276(4) . ?
C1 C2 1.391(4) . ?
C1 C6 1.392(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.394(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.390(4) . ?
C4 C5 1.391(4) . ?
C4 C7 1.509(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.385(4) . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.402(4) . ?
C8 C13 1.396(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.386(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.373(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.384(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.390(4) . ?
C13 C14 1.516(3) . ?
C14 H14 1.0000 . ?
C14 C15 1.553(4) . ?
C14 C19 1.541(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C17 C19 1.547(3) . ?
C17 C21 1.490(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.525(3) . ?
C19 C20 1.533(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22 1.0000 . ?
C22 C23 1.518(4) . ?
C22 C29 1.505(3) . ?
C23 C24 1.393(4) . ?
C23 C28 1.392(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.391(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.387(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.377(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.392(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.391(4) . ?
C29 C34 1.392(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.389(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.389(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.370(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.394(4) . ?
C34 H34 0.9500 . ?

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
O1 S1 N1 105.58(11) . . ?
O1 S1 C1 106.58(12) . . ?
O2 S1 O1 119.83(12) . . ?
O2 S1 N1 107.03(11) . . ?
O2 S1 C1 109.54(11) . . ?
N1 S1 C1 107.70(11) . . ?
C20 O4 C22 118.03(19) . . ?
C8 N1 S1 124.74(17) . . ?
C8 N1 C18 115.1(2) . . ?
C18 N1 S1 117.41(17) . . ?
C17 N2 C15 110.1(2) . . ?
C2 C1 S1 118.4(2) . . ?
C2 C1 C6 120.7(2) . . ?
C6 C1 S1 120.9(2) . . ?
C1 C2 H2 120.4 . . ?
C1 C2 C3 119.2(2) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.0(2) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 C5 118.6(2) . . ?
C3 C4 C7 120.5(3) . . ?
C5 C4 C7 121.0(3) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 C4 121.5(3) . . ?
C6 C5 H5 119.2 . . ?
C1 C6 H6 120.5 . . ?
C5 C6 C1 119.1(2) . . ?
C5 C6 H6 120.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 N1 123.3(2) . . ?
C13 C8 N1 117.4(2) . . ?
C13 C8 C9 119.3(2) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.2(2) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 119.6 . . ?
C11 C10 C9 120.9(2) . . ?
C11 C10 H10 119.6 . . ?
C10 C11 H11 120.6 . . ?
C10 C11 C12 118.7(3) . . ?
C12 C11 H11 120.6 . . ?
C11 C12 H12 118.9 . . ?
C11 C12 C13 122.1(3) . . ?
C13 C12 H12 118.9 . . ?
C8 C13 C14 124.1(2) . . ?
C12 C13 C8 118.7(2) . . ?
C12 C13 C14 117.2(2) . . ?
C13 C14 H14 109.8 . . ?
C13 C14 C15 111.2(2) . . ?
C13 C14 C19 113.6(2) . . ?
C15 C14 H14 109.8 . . ?
C19 C14 H14 109.8 . . ?
C19 C14 C15 102.4(2) . . ?
N2 C15 C14 107.0(2) . . ?
N2 C15 H15A 110.3 . . ?
N2 C15 H15B 110.3 . . ?
C14 C15 H15A 110.3 . . ?
C14 C15 H15B 110.3 . . ?
H15A C15 H15B 108.6 . . ?
N2 C17 C19 114.1(3) . . ?
N2 C17 C21 123.3(3) . . ?
C21 C17 C19 122.5(2) . . ?
N1 C18 H18A 109.7 . . ?
N1 C18 H18B 109.7 . . ?
N1 C18 C19 109.96(19) . . ?
H18A C18 H18B 108.2 . . ?
C19 C18 H18A 109.7 . . ?
C19 C18 H18B 109.7 . . ?
C14 C19 C17 101.5(2) . . ?
C18 C19 C14 112.7(2) . . ?
C18 C19 C17 114.7(2) . . ?
C18 C19 C20 110.74(19) . . ?
C20 C19 C14 110.2(2) . . ?
C20 C19 C17 106.5(2) . . ?
O3 C20 O4 124.9(2) . . ?
O3 C20 C19 125.3(2) . . ?
O4 C20 C19 109.7(2) . . ?
C17 C21 H21A 109.5 . . ?
C17 C21 H21B 109.5 . . ?
C17 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O4 C22 H22 108.9 . . ?
O4 C22 C23 106.8(2) . . ?
O4 C22 C29 107.01(19) . . ?
C23 C22 H22 108.9 . . ?
C29 C22 H22 108.9 . . ?
C29 C22 C23 116.1(2) . . ?
C24 C23 C22 121.9(2) . . ?
C28 C23 C22 118.8(2) . . ?
C28 C23 C24 119.2(3) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.2(3) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.2(3) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 119.9(3) . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 119.9 . . ?
C26 C27 C28 120.3(3) . . ?
C28 C27 H27 119.9 . . ?
C23 C28 C27 120.3(3) . . ?
C23 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C30 C29 C22 122.3(2) . . ?
C30 C29 C34 119.3(3) . . ?
C34 C29 C22 118.4(2) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 C29 120.7(3) . . ?
C31 C30 H30 119.7 . . ?
C30 C31 H31 120.3 . . ?
C32 C31 C30 119.3(3) . . ?
C32 C31 H31 120.3 . . ?
C31 C32 H32 119.8 . . ?
C33 C32 C31 120.4(3) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 H33 119.7 . . ?
C32 C33 C34 120.5(3) . . ?
C34 C33 H33 119.7 . . ?
C29 C34 C33 119.7(3) . . ?
C29 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 N1 C8 C9 12.8(3) . . . . ?
S1 N1 C8 C13 -165.84(18) . . . . ?
S1 N1 C18 C19 138.50(18) . . . . ?
S1 C1 C2 C3 179.6(2) . . . . ?
S1 C1 C6 C5 -179.2(2) . . . . ?
O1 S1 N1 C8 160.8(2) . . . . ?
O1 S1 N1 C18 -39.1(2) . . . . ?
O1 S1 C1 C2 25.9(2) . . . . ?
O1 S1 C1 C6 -153.6(2) . . . . ?
O2 S1 N1 C8 32.1(2) . . . . ?
O2 S1 N1 C18 -167.80(17) . . . . ?
O2 S1 C1 C2 157.0(2) . . . . ?
O2 S1 C1 C6 -22.5(2) . . . . ?
O4 C22 C23 C24 -87.4(3) . . . . ?
O4 C22 C23 C28 89.1(3) . . . . ?
O4 C22 C29 C30 30.3(3) . . . . ?
O4 C22 C29 C34 -149.5(2) . . . . ?
N1 S1 C1 C2 -87.0(2) . . . . ?
N1 S1 C1 C6 93.5(2) . . . . ?
N1 C8 C9 C10 -175.2(2) . . . . ?
N1 C8 C13 C12 176.1(2) . . . . ?
N1 C8 C13 C14 -1.7(4) . . . . ?
N1 C18 C19 C14 52.9(3) . . . . ?
N1 C18 C19 C17 -62.5(3) . . . . ?
N1 C18 C19 C20 176.9(2) . . . . ?
N2 C17 C19 C14 13.8(3) . . . . ?
N2 C17 C19 C18 135.6(2) . . . . ?
N2 C17 C19 C20 -101.5(3) . . . . ?
C1 S1 N1 C8 -85.6(2) . . . . ?
C1 S1 N1 C18 74.5(2) . . . . ?
C1 C2 C3 C4 0.1(4) . . . . ?
C2 C1 C6 C5 1.3(4) . . . . ?
C2 C3 C4 C5 0.4(4) . . . . ?
C2 C3 C4 C7 -178.9(3) . . . . ?
C3 C4 C5 C6 0.0(4) . . . . ?
C4 C5 C6 C1 -0.8(4) . . . . ?
C6 C1 C2 C3 -0.9(4) . . . . ?
C7 C4 C5 C6 179.3(3) . . . . ?
C8 N1 C18 C19 -59.5(3) . . . . ?
C8 C9 C10 C11 -1.3(4) . . . . ?
C8 C13 C14 C15 112.3(3) . . . . ?
C8 C13 C14 C19 -2.5(4) . . . . ?
C9 C8 C13 C12 -2.6(4) . . . . ?
C9 C8 C13 C14 179.5(2) . . . . ?
C9 C10 C11 C12 -1.5(4) . . . . ?
C10 C11 C12 C13 2.4(4) . . . . ?
C11 C12 C13 C8 -0.3(4) . . . . ?
C11 C12 C13 C14 177.7(2) . . . . ?
C12 C13 C14 C15 -65.6(3) . . . . ?
C12 C13 C14 C19 179.6(2) . . . . ?
C13 C8 C9 C10 3.4(4) . . . . ?
C13 C14 C15 N2 -100.1(3) . . . . ?
C13 C14 C19 C17 99.9(2) . . . . ?
C13 C14 C19 C18 -23.3(3) . . . . ?
C13 C14 C19 C20 -147.5(2) . . . . ?
C14 C19 C20 O3 -19.9(4) . . . . ?
C14 C19 C20 O4 162.9(2) . . . . ?
C15 N2 C17 C19 0.0(3) . . . . ?
C15 N2 C17 C21 -176.5(3) . . . . ?
C15 C14 C19 C17 -20.1(2) . . . . ?
C15 C14 C19 C18 -143.3(2) . . . . ?
C15 C14 C19 C20 92.5(2) . . . . ?
C17 N2 C15 C14 -14.1(3) . . . . ?
C17 C19 C20 O3 89.3(3) . . . . ?
C17 C19 C20 O4 -87.8(2) . . . . ?
C18 N1 C8 C9 -147.7(2) . . . . ?
C18 N1 C8 C13 33.6(3) . . . . ?
C18 C19 C20 O3 -145.3(3) . . . . ?
C18 C19 C20 O4 37.5(3) . . . . ?
C19 C14 C15 N2 21.6(3) . . . . ?
C20 O4 C22 C23 -97.4(3) . . . . ?
C20 O4 C22 C29 137.7(2) . . . . ?
C21 C17 C19 C14 -169.7(2) . . . . ?
C21 C17 C19 C18 -47.8(3) . . . . ?
C21 C17 C19 C20 75.0(3) . . . . ?
C22 O4 C20 O3 -4.1(4) . . . . ?
C22 O4 C20 C19 173.1(2) . . . . ?
C22 C23 C24 C25 176.1(2) . . . . ?
C22 C23 C28 C27 -176.1(2) . . . . ?
C22 C29 C30 C31 -178.5(3) . . . . ?
C22 C29 C34 C33 179.7(3) . . . . ?
C23 C22 C29 C30 -88.8(3) . . . . ?
C23 C22 C29 C34 91.5(3) . . . . ?
C23 C24 C25 C26 0.4(4) . . . . ?
C24 C23 C28 C27 0.5(4) . . . . ?
C24 C25 C26 C27 -0.6(4) . . . . ?
C25 C26 C27 C28 0.8(4) . . . . ?
C26 C27 C28 C23 -0.7(4) . . . . ?
C28 C23 C24 C25 -0.3(4) . . . . ?
C29 C22 C23 C24 31.7(3) . . . . ?
C29 C22 C23 C28 -151.8(2) . . . . ?
C29 C30 C31 C32 -0.8(5) . . . . ?
C30 C29 C34 C33 0.0(4) . . . . ?
C30 C31 C32 C33 -1.0(5) . . . . ?
C31 C32 C33 C34 2.2(5) . . . . ?
C32 C33 C34 C29 -1.7(5) . . . . ?
C34 C29 C30 C31 1.2(4) . . . . ?

_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 2.677
_oxdiff_exptl_absorpt_empirical_full_min 0.412
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.5521 8877 285 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
1.0000
2 0.4479 8953 285 nmt 1.0587 0.1561 0.0827 -0.1855 0.9336 -0.0140 -0.0945
-0.0636 0.9754

_twin_special_details            
;
Component 2 rotated by 10.2653° 
 around [-0.11 0.50 -0.86] (reciprocal) or [-0.20 0.39 -0.90] (direct)
;
