# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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_l-1-233
_database_code_depnum_ccdc_archive 'CCDC 2060360'
loop_
_audit_author_name
_audit_author_address
'Ye Wei'
;Southwest University
China
;
_audit_update_record             
;
2021-02-02 deposited with the CCDC.	2021-05-17 downloaded from the CCDC.
;
_audit_creation_date             2019-11-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014-1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H32 N2 O3 S'
_chemical_formula_sum            'C34 H32 N2 O3 S'
_chemical_formula_weight         548.67
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 H1 O1 N1 S1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   10.53059(19)
_cell_length_b                   12.3673(2)
_cell_length_c                   12.8664(3)
_cell_angle_alpha                105.8710(17)
_cell_angle_beta                 93.4537(16)
_cell_angle_gamma                109.2920(17)
_cell_volume                     1500.19(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    17022
_cell_measurement_temperature    294.55(16)
_cell_measurement_theta_max      71.8030
_cell_measurement_theta_min      4.4710
_shelx_estimated_absorpt_T_max   0.692
_shelx_estimated_absorpt_T_min   0.624
_exptl_absorpt_coefficient_mu    1.241
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62444
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.32
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            27816
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.739
_diffrn_reflns_theta_min         3.622
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      294.55(16)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0243
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -105.00  33.00   1.00    1.00    --  -35.97   0.00  30.00  138
  2  ω    -53.00  31.00   1.00    1.00    --  -35.97  57.00  60.00   84
  3  ω    -53.00  31.00   1.00    1.00    --  -35.97  57.00-150.00   84
  4  ω     24.00  90.00   1.00    1.00    --   35.97-126.00   0.00   66
  5  ω     19.00 103.00   1.00    1.00    --   35.97  57.00   0.00   84
  6  ω     24.00  90.00   1.00    1.00    --   35.97-126.00 120.00   66
  7  ω     24.00  90.00   1.00    1.00    --   35.97-126.00-180.00   66
  8  ω     24.00  90.00   1.00    1.00    --   35.97-126.00 -60.00   66
  9  ω     90.00 175.00   1.00    1.00    --  107.97  61.00 -30.00   85
 10  ω     39.00 110.00   1.00    1.00    --  107.97 -95.00  30.00   71
 11  ω     40.00 125.00   1.00    1.00    --  107.97 -45.00   0.00   85
 12  ω     40.00 135.00   1.00    1.00    --  107.97 -77.00 120.00   95
 13  ω     39.00 110.00   1.00    1.00    --  107.97 -95.00  90.00   71
 14  ω     38.00 112.00   1.00    1.00    --  107.97-112.00  30.00   74
 15  ω     38.00 112.00   1.00    1.00    --  107.97-112.00-120.00   74
 16  ω     40.00 125.00   1.00    1.00    --  107.97 -45.00 120.00   85
 17  ω     57.00 150.00   1.00    1.00    --  107.97 178.00-120.00   93
 18  ω     39.00 110.00   1.00    1.00    --  107.97 -95.00-120.00   71
 19  ω     40.00 125.00   1.00    1.00    --  107.97 -45.00-150.00   85
 20  ω     81.00 176.00   1.00    1.00    --  107.97  77.00 150.00   95
 21  ω     39.00 110.00   1.00    1.00    --  107.97 -95.00 -30.00   71
 22  ω     39.00 177.00   1.00    1.00    --  107.97   0.00 -60.00  138
 23  ω    -55.00  33.00   1.00    1.00    --  -35.97  38.00 150.00   88
 24  ω      9.00 104.00   1.00    1.00    --   35.97  77.00  30.00   95
 25  ω      9.00 104.00   1.00    1.00    --   35.97  77.00-120.00   95
 26  ω      9.00 104.00   1.00    1.00    --   35.97  77.00 -60.00   95
 27  ω      9.00 104.00   1.00    1.00    --   35.97  77.00-180.00   95
 28  ω      9.00 104.00   1.00    1.00    --   35.97  77.00  90.00   95
 29  ω     70.00 178.00   1.00    1.00    --  107.97  15.00  90.00  108
 30  ω     81.00 176.00   1.00    1.00    --  107.97  77.00-120.00   95
 31  ω     81.00 176.00   1.00    1.00    --  107.97  77.00-180.00   95
 32  ω     81.00 176.00   1.00    1.00    --  107.97  77.00 -90.00   95
 33  ω     81.00 176.00   1.00    1.00    --  107.97  77.00-150.00   95
 34  ω     90.00 175.00   1.00    1.00    --  107.97  61.00   0.00   85
 35  ω     81.00 176.00   1.00    1.00    --  107.97  77.00  60.00   95
 36  ω     81.00 176.00   1.00    1.00    --  107.97  77.00 -60.00   95
 37  ω     81.00 176.00   1.00    1.00    --  107.97  77.00  30.00   95
 38  ω     81.00 176.00   1.00    1.00    --  107.97  77.00 120.00   95
 39  ω     81.00 176.00   1.00    1.00    --  107.97  77.00 -30.00   95
 40  ω     91.00 176.00   1.00    1.00    --  107.97  45.00 120.00   85
 41  ω   -104.00  -9.00   1.00    1.00    --  -35.97 -77.00 -30.00   95
 42  ω   -105.00 -17.00   1.00    1.00    --  -35.97 -38.00 -60.00   88
 43  ω     19.00 103.00   1.00    1.00    --   35.97  57.00-150.00   84
 44  ω     17.00 105.00   1.00    1.00    --   35.97  38.00 150.00   88
 45  ω      9.00 104.00   1.00    1.00    --   35.97  77.00 120.00   95
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1412426000
_diffrn_orient_matrix_UB_12      0.0088388000
_diffrn_orient_matrix_UB_13      -0.0211743000
_diffrn_orient_matrix_UB_21      0.0687140000
_diffrn_orient_matrix_UB_22      0.1354038000
_diffrn_orient_matrix_UB_23      0.0146814000
_diffrn_orient_matrix_UB_31      0.0057339000
_diffrn_orient_matrix_UB_32      -0.0296055000
_diffrn_orient_matrix_UB_33      -0.1235718000
_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                5375
_reflns_number_total             5807
_reflns_odcompleteness_completeness 99.94
_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 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_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    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.577
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         5807
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0496
_refine_ls_restrained_S_all      1.072
_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)+(0.0796P)²+0.4434P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1413
_refine_ls_wR_factor_ref         0.1439
_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, All O(H) groups
2. Restrained distances
 C28-C26
 1.54 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C27) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C28) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
4.a Ternary CH refined with riding coordinates:
 C26(H26)
4.b Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B)
4.c Aromatic/amide H refined with riding coordinates:
 N2(H2), C1(H1), C2(H2A), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
  C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C30(H30), C31(H31),
 C32(H32), C33(H33), C34(H34)
4.d Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C)
4.e Idealised tetrahedral OH refined as rotating group:
 O3(H3)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.51181(4) 0.61888(3) 0.34470(3) 0.04407(14) Uani 1 1 d . . . . .
O1 O 0.46012(14) 0.60107(12) 0.44185(12) 0.0570(3) Uani 1 1 d . . . . .
O2 O 0.42787(13) 0.54536(11) 0.24145(11) 0.0561(3) Uani 1 1 d . . . . .
O3 O 0.91649(16) 0.74347(12) 0.34266(17) 0.0796(5) Uani 1 1 d . . . . .
H3 H 0.8362 0.7314 0.3484 0.119 Uiso 1 1 calc GR . . . .
N1 N 0.66734(14) 0.61498(12) 0.35397(13) 0.0457(3) Uani 1 1 d . . . . .
N2 N 0.48028(13) 0.35468(11) 0.31737(12) 0.0411(3) Uani 1 1 d . . . . .
H2 H 0.4697 0.3915 0.3815 0.049 Uiso 1 1 calc R . . . .
C1 C 0.4946(2) 0.79849(19) 0.26820(18) 0.0634(5) Uani 1 1 d . . . . .
H1 H 0.4377 0.7374 0.2072 0.076 Uiso 1 1 calc R . . . .
C2 C 0.5239(3) 0.9188(2) 0.2761(2) 0.0738(6) Uani 1 1 d . . . . .
H2A H 0.4854 0.9376 0.2196 0.089 Uiso 1 1 calc R . . . .
C3 C 0.6086(2) 1.01117(18) 0.36541(19) 0.0611(5) Uani 1 1 d . . . . .
C4 C 0.6427(3) 1.1416(2) 0.3719(3) 0.0908(8) Uani 1 1 d . . . . .
H4A H 0.5870 1.1746 0.4174 0.136 Uiso 1 1 calc GR . . . .
H4B H 0.6255 1.1470 0.2997 0.136 Uiso 1 1 calc GR . . . .
H4C H 0.7372 1.1862 0.4026 0.136 Uiso 1 1 calc GR . . . .
C5 C 0.6638(3) 0.98070(18) 0.44798(19) 0.0669(6) Uani 1 1 d . . . . .
H5 H 0.7212 1.0416 0.5088 0.080 Uiso 1 1 calc R . . . .
C6 C 0.6359(2) 0.86201(17) 0.44262(17) 0.0618(5) Uani 1 1 d . . . . .
H6 H 0.6739 0.8433 0.4994 0.074 Uiso 1 1 calc R . . . .
C7 C 0.55130(17) 0.77128(15) 0.35238(15) 0.0456(4) Uani 1 1 d . . . . .
C8 C 0.94099(18) 0.64126(17) 0.33223(17) 0.0549(4) Uani 1 1 d . . . . .
C9 C 1.0752(2) 0.6484(3) 0.3347(2) 0.0791(7) Uani 1 1 d . . . . .
H9 H 1.1440 0.7223 0.3444 0.095 Uiso 1 1 calc R . . . .
C10 C 1.1073(2) 0.5484(3) 0.3229(3) 0.1077(11) Uani 1 1 d . . . . .
H10 H 1.1980 0.5548 0.3251 0.129 Uiso 1 1 calc R . . . .
C11 C 1.0066(3) 0.4372(3) 0.3077(3) 0.1107(12) Uani 1 1 d . . . . .
H11 H 1.0289 0.3687 0.2985 0.133 Uiso 1 1 calc R . . . .
C12 C 0.8734(2) 0.4294(2) 0.3064(2) 0.0736(7) Uani 1 1 d . . . . .
H12 H 0.8058 0.3552 0.2977 0.088 Uiso 1 1 calc R . . . .
C13 C 0.83679(16) 0.52959(15) 0.31769(15) 0.0462(4) Uani 1 1 d . . . . .
C14 C 0.69304(15) 0.51647(14) 0.31391(13) 0.0398(3) Uani 1 1 d . . . . .
C15 C 0.58838(15) 0.39668(13) 0.26636(14) 0.0404(3) Uani 1 1 d . . . . .
C16 C 0.56669(16) 0.31344(14) 0.16384(15) 0.0434(4) Uani 1 1 d . . . . .
C17 C 0.44115(16) 0.21818(14) 0.15296(15) 0.0440(4) Uani 1 1 d . . . . .
C18 C 0.39228(15) 0.24571(14) 0.25089(14) 0.0416(4) Uani 1 1 d . . . . .
C19 C 0.26999(16) 0.18002(15) 0.28887(15) 0.0454(4) Uani 1 1 d . . . . .
C20 C 0.2259(2) 0.05503(17) 0.26500(18) 0.0591(5) Uani 1 1 d . . . . .
H20 H 0.2736 0.0125 0.2238 0.071 Uiso 1 1 calc R . . . .
C21 C 0.1121(2) -0.0058(2) 0.3021(2) 0.0766(7) Uani 1 1 d . . . . .
H21 H 0.0833 -0.0891 0.2854 0.092 Uiso 1 1 calc R . . . .
C22 C 0.0412(2) 0.0555(3) 0.3634(2) 0.0820(8) Uani 1 1 d . . . . .
H22 H -0.0354 0.0140 0.3884 0.098 Uiso 1 1 calc R . . . .
C23 C 0.0834(2) 0.1784(3) 0.3878(2) 0.0761(7) Uani 1 1 d . . . . .
H23 H 0.0349 0.2199 0.4292 0.091 Uiso 1 1 calc R . . . .
C24 C 0.19791(19) 0.2417(2) 0.35123(17) 0.0573(5) Uani 1 1 d . . . . .
H24 H 0.2261 0.3250 0.3686 0.069 Uiso 1 1 calc R . . . .
C25 C 0.3662(2) 0.11777(17) 0.04963(17) 0.0575(5) Uani 1 1 d . . . . .
H25A H 0.4273 0.1166 -0.0038 0.069 Uiso 1 1 calc R . . . .
H25B H 0.3423 0.0418 0.0654 0.069 Uiso 1 1 calc R . . . .
C26 C 0.2389(4) 0.1264(3) -0.0004(3) 0.1079(11) Uani 1 1 d D U . . .
H26 H 0.1783 0.1221 0.0545 0.129 Uiso 1 1 calc R . . . .
C27 C 0.1650(5) 0.0160(4) -0.0994(3) 0.1554(19) Uani 1 1 d . U . . .
H27A H 0.2210 0.0140 -0.1555 0.233 Uiso 1 1 calc GR . . . .
H27B H 0.0804 0.0200 -0.1268 0.233 Uiso 1 1 calc GR . . . .
H27C H 0.1469 -0.0556 -0.0781 0.233 Uiso 1 1 calc GR . . . .
C28 C 0.2565(5) 0.2398(4) -0.0222(4) 0.164(2) Uani 1 1 d D U . . .
H28A H 0.2887 0.3050 0.0454 0.245 Uiso 1 1 calc GR . . . .
H28B H 0.1706 0.2364 -0.0556 0.245 Uiso 1 1 calc GR . . . .
H28C H 0.3217 0.2525 -0.0708 0.245 Uiso 1 1 calc GR . . . .
C29 C 0.65712(18) 0.32673(16) 0.08089(15) 0.0506(4) Uani 1 1 d . . . . .
C30 C 0.6923(2) 0.4272(2) 0.04470(18) 0.0638(5) Uani 1 1 d . . . . .
H30 H 0.6527 0.4847 0.0682 0.077 Uiso 1 1 calc R . . . .
C31 C 0.7857(3) 0.4422(3) -0.0261(2) 0.0874(8) Uani 1 1 d . . . . .
H31 H 0.8092 0.5100 -0.0493 0.105 Uiso 1 1 calc R . . . .
C32 C 0.8437(3) 0.3578(3) -0.0620(2) 0.0936(9) Uani 1 1 d . . . . .
H32 H 0.9081 0.3694 -0.1082 0.112 Uiso 1 1 calc R . . . .
C33 C 0.8074(3) 0.2558(3) -0.0301(2) 0.0912(9) Uani 1 1 d . . . . .
H33 H 0.8456 0.1976 -0.0557 0.109 Uiso 1 1 calc R . . . .
C34 C 0.7133(2) 0.2402(2) 0.0407(2) 0.0715(6) Uani 1 1 d . . . . .
H34 H 0.6876 0.1706 0.0613 0.086 Uiso 1 1 calc R . . . .


_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 1.4354(14) . ?
S1 O2 1.4282(13) . ?
S1 N1 1.6525(14) . ?
S1 C7 1.7636(17) . ?
O3 C8 1.345(3) . ?
N1 C14 1.309(2) . ?
N2 C15 1.3718(19) . ?
N2 C18 1.362(2) . ?
C1 C2 1.389(3) . ?
C1 C7 1.377(3) . ?
C2 C3 1.381(3) . ?
C3 C4 1.509(3) . ?
C3 C5 1.377(3) . ?
C5 C6 1.380(3) . ?
C6 C7 1.380(3) . ?
C8 C9 1.385(3) . ?
C8 C13 1.407(2) . ?
C9 C10 1.358(4) . ?
C10 C11 1.386(4) . ?
C11 C12 1.373(3) . ?
C12 C13 1.388(3) . ?
C13 C14 1.464(2) . ?
C14 C15 1.459(2) . ?
C15 C16 1.385(2) . ?
C16 C17 1.419(2) . ?
C16 C29 1.479(2) . ?
C17 C18 1.388(2) . ?
C17 C25 1.502(2) . ?
C18 C19 1.469(2) . ?
C19 C20 1.396(3) . ?
C19 C24 1.386(3) . ?
C20 C21 1.378(3) . ?
C21 C22 1.368(4) . ?
C22 C23 1.372(4) . ?
C23 C24 1.390(3) . ?
C25 C26 1.500(4) . ?
C26 C27 1.523(4) . ?
C26 C28 1.459(5) . ?
C29 C30 1.389(3) . ?
C29 C34 1.384(3) . ?
C30 C31 1.382(3) . ?
C31 C32 1.367(4) . ?
C32 C33 1.375(5) . ?
C33 C34 1.388(3) . ?

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 107.60(8) . . ?
O1 S1 C7 108.79(8) . . ?
O2 S1 O1 117.71(8) . . ?
O2 S1 N1 113.33(8) . . ?
O2 S1 C7 108.26(8) . . ?
N1 S1 C7 99.56(7) . . ?
C14 N1 S1 123.24(11) . . ?
C18 N2 C15 109.57(14) . . ?
C7 C1 C2 118.77(19) . . ?
C3 C2 C1 121.8(2) . . ?
C2 C3 C4 121.4(2) . . ?
C5 C3 C2 117.88(18) . . ?
C5 C3 C4 120.7(2) . . ?
C3 C5 C6 121.6(2) . . ?
C5 C6 C7 119.46(19) . . ?
C1 C7 S1 119.18(14) . . ?
C1 C7 C6 120.51(17) . . ?
C6 C7 S1 120.30(14) . . ?
O3 C8 C9 117.40(19) . . ?
O3 C8 C13 122.83(17) . . ?
C9 C8 C13 119.8(2) . . ?
C10 C9 C8 120.6(2) . . ?
C9 C10 C11 120.8(2) . . ?
C12 C11 C10 119.0(3) . . ?
C11 C12 C13 121.7(2) . . ?
C8 C13 C14 122.20(16) . . ?
C12 C13 C8 118.05(17) . . ?
C12 C13 C14 119.75(16) . . ?
N1 C14 C13 116.89(14) . . ?
N1 C14 C15 124.21(14) . . ?
C15 C14 C13 118.91(14) . . ?
N2 C15 C14 121.88(14) . . ?
N2 C15 C16 107.82(13) . . ?
C16 C15 C14 129.85(14) . . ?
C15 C16 C17 107.46(14) . . ?
C15 C16 C29 125.08(14) . . ?
C17 C16 C29 127.41(16) . . ?
C16 C17 C25 126.06(16) . . ?
C18 C17 C16 106.70(14) . . ?
C18 C17 C25 126.62(15) . . ?
N2 C18 C17 108.39(13) . . ?
N2 C18 C19 119.95(15) . . ?
C17 C18 C19 131.66(15) . . ?
C20 C19 C18 120.78(17) . . ?
C24 C19 C18 120.44(16) . . ?
C24 C19 C20 118.76(17) . . ?
C21 C20 C19 120.5(2) . . ?
C22 C21 C20 120.5(2) . . ?
C21 C22 C23 119.8(2) . . ?
C22 C23 C24 120.8(2) . . ?
C19 C24 C23 119.8(2) . . ?
C26 C25 C17 114.68(19) . . ?
C25 C26 C27 110.6(3) . . ?
C28 C26 C25 115.3(3) . . ?
C28 C26 C27 113.1(4) . . ?
C30 C29 C16 121.60(18) . . ?
C34 C29 C16 119.98(18) . . ?
C34 C29 C30 118.36(19) . . ?
C31 C30 C29 120.4(2) . . ?
C32 C31 C30 120.4(3) . . ?
C31 C32 C33 120.3(2) . . ?
C32 C33 C34 119.5(3) . . ?
C29 C34 C33 121.0(2) . . ?


_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 1.392
_oxdiff_exptl_absorpt_empirical_full_min 0.556
####################################################################### 
# 
# 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_wy0421
_database_code_depnum_ccdc_archive 'CCDC 2060694'
loop_
_audit_author_name
_audit_author_address
'Ye Wei'
;Southwest University
China
;
_audit_update_record             
;
2021-02-03 deposited with the CCDC.	2021-05-17 downloaded from the CCDC.
;
_audit_creation_date             2019-04-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H24 N2 O3 S'
_chemical_formula_sum            'C30 H25 N O4 S'
_chemical_formula_weight         495.57
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 H1 N1 O1'
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                   11.44945(16)
_cell_length_b                   17.2481(2)
_cell_length_c                   12.4473(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.9286(14)
_cell_angle_gamma                90
_cell_volume                     2457.79(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6498
_cell_measurement_temperature    295.9(2)
_cell_measurement_theta_max      71.5130
_cell_measurement_theta_min      4.3700
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.477
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51855
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13921
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.811
_diffrn_reflns_theta_min         4.381
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      295.9(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0243
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -104.00  -9.00   1.00    1.23    --  -35.97 -77.00-150.00   95
  2  ω    -63.00  32.00   1.00    1.23    --  -35.97  77.00 -30.00   95
  3  ω     24.00  90.00   1.00    1.23    --   35.97-126.00-150.00   66
  4  ω     24.00  90.00   1.00    1.23    --   35.97-126.00  90.00   66
  5  ω    101.00 178.00   1.00    4.93    --  107.97 112.00-120.00   77
  6  ω     41.00 126.00   1.00    4.93    --  107.97 -61.00-180.00   85
  7  ω     40.00 125.00   1.00    4.93    --  107.97 -45.00 -60.00   85
  8  ω     39.00 110.00   1.00    4.93    --  107.97 -95.00-180.00   71
  9  ω     70.00 178.00   1.00    4.93    --  107.97  15.00   0.00  108
 10  ω    101.00 178.00   1.00    4.93    --  107.97 112.00-150.00   77
 11  ω     39.00 110.00   1.00    4.93    --  107.97 -95.00-120.00   71
 12  ω     40.00 125.00   1.00    4.93    --  107.97 -45.00  90.00   85
 13  ω   -104.00  -9.00   1.00    1.23    --  -35.97 -77.00   0.00   95
 14  ω   -105.00 -17.00   1.00    1.23    --  -35.97 -38.00-120.00   88
 15  ω   -103.00 -19.00   1.00    1.23    --  -35.97 -57.00  90.00   84
 16  ω     70.00  95.00   1.00    4.93    --  107.97  15.00 120.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1282284000
_diffrn_orient_matrix_UB_12      -0.0058047000
_diffrn_orient_matrix_UB_13      0.0348037000
_diffrn_orient_matrix_UB_21      -0.0281547000
_diffrn_orient_matrix_UB_22      -0.0504336000
_diffrn_orient_matrix_UB_23      -0.0992154000
_diffrn_orient_matrix_UB_31      0.0294973000
_diffrn_orient_matrix_UB_32      -0.0734676000
_diffrn_orient_matrix_UB_33      0.0653905000
_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                4119
_reflns_number_total             4736
_reflns_odcompleteness_completeness 99.98
_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 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_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         0.276
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.034
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.896
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         4736
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0417
_refine_ls_restrained_S_all      0.896
_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)+(0.0660P)²+1.1100P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1128
_refine_ls_wR_factor_ref         0.1182
_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:
 C16(H16)
2.b Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12), C13(H13),
 C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C26(H26), C27(H27), C28(H28),
  C29(H29), C30(H30)
2.d Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.36802(4) 0.17139(2) 0.26029(3) 0.04357(13) Uani 1 1 d . . . . .
O1 O 0.32917(12) 0.45711(7) 0.23293(11) 0.0561(3) Uani 1 1 d . . . . .
O3 O 0.24483(12) 0.16026(9) 0.27119(11) 0.0587(4) Uani 1 1 d . . . . .
O2 O 0.44380(14) 0.12531(8) 0.32643(11) 0.0606(4) Uani 1 1 d . . . . .
N2 N 0.33471(14) 0.40111(9) 0.40630(13) 0.0505(4) Uani 1 1 d . . . . .
N1 N 0.40343(13) 0.26163(8) 0.29051(12) 0.0452(3) Uani 1 1 d . . . . .
C1 C 0.40512(15) 0.15463(10) 0.12549(14) 0.0432(4) Uani 1 1 d . . . . .
C2 C 0.49206(18) 0.19584(13) 0.07572(17) 0.0579(5) Uani 1 1 d . . . . .
H2 H 0.530094 0.236177 0.111420 0.069 Uiso 1 1 calc R . . . .
C3 C 0.5219(2) 0.17637(14) -0.02797(18) 0.0665(6) Uani 1 1 d . . . . .
H3 H 0.580079 0.204415 -0.061889 0.080 Uiso 1 1 calc R . . . .
C4 C 0.4677(2) 0.11647(14) -0.08237(18) 0.0650(6) Uani 1 1 d . . . . .
C5 C 0.5042(3) 0.0936(2) -0.1940(2) 0.0990(10) Uani 1 1 d . . . . .
H5A H 0.517431 0.139384 -0.235930 0.148 Uiso 1 1 calc GR . . . .
H5B H 0.443512 0.063182 -0.227511 0.148 Uiso 1 1 calc GR . . . .
H5C H 0.574764 0.063636 -0.189638 0.148 Uiso 1 1 calc GR . . . .
C6 C 0.3806(2) 0.07678(15) -0.0304(2) 0.0748(7) Uani 1 1 d . . . . .
H6 H 0.342397 0.036491 -0.066059 0.090 Uiso 1 1 calc R . . . .
C7 C 0.34831(19) 0.09493(12) 0.07273(18) 0.0608(5) Uani 1 1 d . . . . .
H7 H 0.289252 0.067413 0.106169 0.073 Uiso 1 1 calc R . . . .
C8 C 0.35425(15) 0.32134(10) 0.24807(14) 0.0426(4) Uani 1 1 d . . . . .
C9 C 0.27045(15) 0.33876(10) 0.16292(14) 0.0436(4) Uani 1 1 d . . . . .
C10 C 0.20213(17) 0.29418(11) 0.09162(15) 0.0497(4) Uani 1 1 d . . . . .
H10 H 0.207263 0.240367 0.091874 0.060 Uiso 1 1 calc R . . . .
C11 C 0.12752(18) 0.33165(12) 0.02144(17) 0.0576(5) Uani 1 1 d . . . . .
H11 H 0.081438 0.302885 -0.026129 0.069 Uiso 1 1 calc R . . . .
C12 C 0.12009(18) 0.41243(12) 0.02073(16) 0.0555(5) Uani 1 1 d . . . . .
H12 H 0.069079 0.436337 -0.027820 0.067 Uiso 1 1 calc R . . . .
C13 C 0.18556(17) 0.45759(11) 0.08927(15) 0.0519(4) Uani 1 1 d . . . . .
H13 H 0.180189 0.511383 0.088388 0.062 Uiso 1 1 calc R . . . .
C14 C 0.26014(16) 0.41918(10) 0.15997(14) 0.0453(4) Uani 1 1 d . . . . .
C15 C 0.38615(17) 0.39966(10) 0.29943(15) 0.0484(4) Uani 1 1 d . . . . .
C16 C 0.51743(17) 0.41723(11) 0.31429(15) 0.0499(4) Uani 1 1 d . . . . .
H16 H 0.525079 0.473824 0.314880 0.060 Uiso 1 1 calc R . . . .
C17 C 0.59676(18) 0.38802(11) 0.22772(16) 0.0523(5) Uani 1 1 d . . . . .
C18 C 0.5792(2) 0.41467(15) 0.12228(19) 0.0718(6) Uani 1 1 d . . . . .
H18 H 0.519079 0.449465 0.107188 0.086 Uiso 1 1 calc R . . . .
C19 C 0.6505(3) 0.38963(19) 0.0403(2) 0.0866(9) Uani 1 1 d . . . . .
H19 H 0.637361 0.407274 -0.029489 0.104 Uiso 1 1 calc R . . . .
C20 C 0.7404(3) 0.33903(19) 0.0613(2) 0.0859(8) Uani 1 1 d . . . . .
H20 H 0.788375 0.322572 0.006170 0.103 Uiso 1 1 calc R . . . .
C21 C 0.7591(2) 0.31291(16) 0.1639(2) 0.0765(7) Uani 1 1 d . . . . .
H21 H 0.820243 0.278863 0.178618 0.092 Uiso 1 1 calc R . . . .
C22 C 0.6872(2) 0.33694(13) 0.24628(18) 0.0627(5) Uani 1 1 d . . . . .
H22 H 0.700458 0.318126 0.315426 0.075 Uiso 1 1 calc R . . . .
C23 C 0.53881(17) 0.39019(12) 0.43006(15) 0.0513(4) Uani 1 1 d . . . . .
H23A H 0.570121 0.337948 0.432326 0.062 Uiso 1 1 calc R . . . .
H23B H 0.591775 0.424772 0.468310 0.062 Uiso 1 1 calc R . . . .
C24 C 0.41774(16) 0.39331(10) 0.47583(15) 0.0474(4) Uani 1 1 d . . . . .
C25 C 0.39420(17) 0.38638(10) 0.59130(15) 0.0484(4) Uani 1 1 d . . . . .
C26 C 0.28160(19) 0.39612(13) 0.62983(18) 0.0599(5) Uani 1 1 d . . . . .
H26 H 0.220419 0.406635 0.581978 0.072 Uiso 1 1 calc R . . . .
C27 C 0.2600(2) 0.39036(17) 0.7378(2) 0.0745(7) Uani 1 1 d . . . . .
H27 H 0.184694 0.397723 0.762915 0.089 Uiso 1 1 calc R . . . .
C28 C 0.3504(2) 0.37358(17) 0.80922(19) 0.0771(7) Uani 1 1 d . . . . .
H28 H 0.335884 0.369889 0.882336 0.093 Uiso 1 1 calc R . . . .
C29 C 0.4616(2) 0.36235(15) 0.77223(18) 0.0681(6) Uani 1 1 d . . . . .
H29 H 0.521996 0.350153 0.820203 0.082 Uiso 1 1 calc R . . . .
C30 C 0.48373(18) 0.36915(12) 0.66444(16) 0.0558(5) Uani 1 1 d . . . . .
H30 H 0.559366 0.362151 0.640089 0.067 Uiso 1 1 calc R . . . .


_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 O3 1.4322(14) . ?
S1 O2 1.4280(13) . ?
S1 N1 1.6502(15) . ?
S1 C1 1.7614(18) . ?
O1 C14 1.362(2) . ?
O1 C15 1.441(2) . ?
N2 C15 1.464(3) . ?
N2 C24 1.282(2) . ?
N1 C8 1.283(2) . ?
C1 C2 1.378(3) . ?
C1 C7 1.379(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.382(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.377(3) . ?
C4 C5 1.510(3) . ?
C4 C6 1.380(4) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6 0.9300 . ?
C6 C7 1.377(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.450(2) . ?
C8 C15 1.536(2) . ?
C9 C10 1.403(2) . ?
C9 C14 1.393(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.373(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.396(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.370(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.385(2) . ?
C15 C16 1.542(3) . ?
C16 H16 0.9800 . ?
C16 C17 1.507(3) . ?
C16 C23 1.531(3) . ?
C17 C18 1.402(3) . ?
C17 C22 1.376(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.387(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.371(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.368(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.388(3) . ?
C22 H22 0.9300 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.508(3) . ?
C24 C25 1.471(3) . ?
C25 C26 1.393(3) . ?
C25 C30 1.392(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.375(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.384(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.375(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.374(3) . ?
C30 H30 0.9300 . ?

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
O3 S1 N1 110.10(8) . . ?
O3 S1 C1 108.74(8) . . ?
O2 S1 O3 117.44(9) . . ?
O2 S1 N1 104.41(8) . . ?
O2 S1 C1 107.71(9) . . ?
N1 S1 C1 108.05(8) . . ?
C14 O1 C15 107.78(13) . . ?
C24 N2 C15 107.86(16) . . ?
C8 N1 S1 123.95(12) . . ?
C2 C1 S1 122.04(14) . . ?
C2 C1 C7 120.64(18) . . ?
C7 C1 S1 117.21(15) . . ?
C1 C2 H2 120.5 . . ?
C1 C2 C3 119.06(19) . . ?
C3 C2 H2 120.5 . . ?
C2 C3 H3 119.2 . . ?
C4 C3 C2 121.7(2) . . ?
C4 C3 H3 119.2 . . ?
C3 C4 C5 121.3(2) . . ?
C3 C4 C6 117.7(2) . . ?
C6 C4 C5 121.0(2) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6 119.0 . . ?
C7 C6 C4 122.1(2) . . ?
C7 C6 H6 119.0 . . ?
C1 C7 H7 120.6 . . ?
C6 C7 C1 118.8(2) . . ?
C6 C7 H7 120.6 . . ?
N1 C8 C9 138.43(16) . . ?
N1 C8 C15 115.76(15) . . ?
C9 C8 C15 105.79(14) . . ?
C10 C9 C8 134.79(17) . . ?
C14 C9 C8 106.29(15) . . ?
C14 C9 C10 118.89(16) . . ?
C9 C10 H10 120.7 . . ?
C11 C10 C9 118.63(17) . . ?
C11 C10 H10 120.7 . . ?
C10 C11 H11 119.6 . . ?
C10 C11 C12 120.72(18) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 H12 119.0 . . ?
C13 C12 C11 122.07(18) . . ?
C13 C12 H12 119.0 . . ?
C12 C13 H13 121.6 . . ?
C12 C13 C14 116.71(17) . . ?
C14 C13 H13 121.6 . . ?
O1 C14 C9 114.39(15) . . ?
O1 C14 C13 122.63(16) . . ?
C13 C14 C9 122.97(17) . . ?
O1 C15 N2 108.98(15) . . ?
O1 C15 C8 105.27(13) . . ?
O1 C15 C16 111.43(15) . . ?
N2 C15 C8 107.27(15) . . ?
N2 C15 C16 107.07(14) . . ?
C8 C15 C16 116.59(15) . . ?
C15 C16 H16 106.5 . . ?
C17 C16 C15 116.51(15) . . ?
C17 C16 H16 106.5 . . ?
C17 C16 C23 118.83(17) . . ?
C23 C16 C15 101.17(15) . . ?
C23 C16 H16 106.5 . . ?
C18 C17 C16 118.7(2) . . ?
C22 C17 C16 123.68(18) . . ?
C22 C17 C18 117.6(2) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.6(3) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.5(3) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 120.2 . . ?
C21 C20 C19 119.5(3) . . ?
C21 C20 H20 120.2 . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.4(3) . . ?
C22 C21 H21 119.8 . . ?
C17 C22 C21 121.4(2) . . ?
C17 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C16 C23 H23A 111.3 . . ?
C16 C23 H23B 111.3 . . ?
H23A C23 H23B 109.2 . . ?
C24 C23 C16 102.17(15) . . ?
C24 C23 H23A 111.3 . . ?
C24 C23 H23B 111.3 . . ?
N2 C24 C23 115.13(17) . . ?
N2 C24 C25 121.49(18) . . ?
C25 C24 C23 123.37(16) . . ?
C26 C25 C24 120.78(17) . . ?
C30 C25 C24 120.77(18) . . ?
C30 C25 C26 118.45(19) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 C25 120.7(2) . . ?
C27 C26 H26 119.7 . . ?
C26 C27 H27 120.1 . . ?
C26 C27 C28 119.9(2) . . ?
C28 C27 H27 120.1 . . ?
C27 C28 H28 119.9 . . ?
C29 C28 C27 120.1(2) . . ?
C29 C28 H28 119.9 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 120.1(2) . . ?
C30 C29 H29 120.0 . . ?
C25 C30 H30 119.6 . . ?
C29 C30 C25 120.8(2) . . ?
C29 C30 H30 119.6 . . ?

_olex2_date_sample_data_collection 2019-04-21
_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 1.842
_oxdiff_exptl_absorpt_empirical_full_min 0.672
