# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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_220-1
_database_code_depnum_ccdc_archive 'CCDC 2174040'
loop_
_audit_author_name
_audit_author_address
'Rao Weidong'
;Nanjing Forestry University
China
;
_audit_update_record             
;
2022-05-21 deposited with the CCDC.	2022-10-04 downloaded from the CCDC.
;
_audit_creation_date             2020-01-13
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H27 N O3 S'
_chemical_formula_sum            'C29 H27 N O3 S'
_chemical_formula_weight         469.57
_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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   40.961(4)
_cell_length_b                   7.1221(7)
_cell_length_c                   16.3787(13)
_cell_angle_alpha                90
_cell_angle_beta                 94.020(8)
_cell_angle_gamma                90
_cell_volume                     4766.4(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3951
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.7170
_cell_measurement_theta_min      2.7260
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.168
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.32059
_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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1984
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_av_unetI/netI     0.0678
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13061
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        24.991
_diffrn_reflns_theta_max         24.991
_diffrn_reflns_theta_min         2.493
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -14.00  21.00   1.00    5.50    --  -11.74 -99.00  30.00   35
  2  ω      3.00  29.00   1.00    5.50    --  -11.74 -99.00 -60.00   26
  3  ω      7.00  44.00   1.00    5.50    --   11.90 -77.00-150.00   37
  4  ω    -36.00  68.00   1.00    5.50    --  -11.74  19.00-150.00  104
  5  ω     43.00  93.00   1.00    6.00    --   11.90 178.00  30.00   50
;
_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      0.0117339000
_diffrn_orient_matrix_UB_12      0.0146001000
_diffrn_orient_matrix_UB_13      -0.0292035000
_diffrn_orient_matrix_UB_21      0.0126790000
_diffrn_orient_matrix_UB_22      -0.0255923000
_diffrn_orient_matrix_UB_23      0.0296355000
_diffrn_orient_matrix_UB_31      -0.0016147000
_diffrn_orient_matrix_UB_32      -0.0951147000
_diffrn_orient_matrix_UB_33      -0.0124556000
_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                2454
_reflns_number_total             4165
_reflns_odcompleteness_completeness 98.24
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.159
_refine_diff_density_min         -0.270
_refine_diff_density_rms         0.042
_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     308
_refine_ls_number_reflns         4165
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.1028
_refine_ls_R_factor_gt           0.0560
_refine_ls_restrained_S_all      1.077
_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)+(0.0414P)²+1.9437P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1137
_refine_ls_wR_factor_ref         0.1395
_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. Rigid bond restraints
 S1, O3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
S1 \\sim O3: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004 within 2A
4.a Ternary CH refined with riding coordinates:
 C17(H17), C7(H7), C8(H8)
4.b Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C18(H18A,H18B), C16(H16A,H16B), C22(H22A,H22B)
4.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C2(H2), C3(H3), C11(H11), C14(H14), C5(H5), C4(H4), C24(H24),
 C13(H13), C12(H12), C25(H25), C28(H28), C27(H27)
4.d Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C)
;
_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 0.31814(2) 0.26484(14) 0.33299(5) 0.0663(3) Uani 1 1 d . U . . .
O1 O 0.37328(5) 0.6618(3) 0.51992(11) 0.0462(5) Uani 1 1 d . . . . .
N1 N 0.34706(6) 0.3122(3) 0.40308(14) 0.0526(7) Uani 1 1 d . . . . .
O3 O 0.33056(6) 0.3204(4) 0.25711(13) 0.0809(7) Uani 1 1 d . U . . .
O2 O 0.30868(6) 0.0748(3) 0.34618(16) 0.0931(9) Uani 1 1 d . . . . .
C15 C 0.42300(7) 0.5012(4) 0.48229(16) 0.0400(7) Uani 1 1 d . . . . .
C10 C 0.43911(7) 0.6484(4) 0.53540(17) 0.0433(7) Uani 1 1 d . . . . .
C20 C 0.38558(7) 0.5020(4) 0.47808(16) 0.0403(7) Uani 1 1 d . . . . .
C19 C 0.37660(7) 0.3313(4) 0.52938(16) 0.0394(7) Uani 1 1 d . . . . .
C17 C 0.43360(7) 0.3001(4) 0.50270(17) 0.0442(7) Uani 1 1 d . . . . .
H17 H 0.452662 0.282893 0.541577 0.053 Uiso 1 1 calc R U . . .
C9 C 0.42175(7) 0.6968(4) 0.60295(18) 0.0466(7) Uani 1 1 d . . . . .
C7 C 0.37700(7) 0.4226(4) 0.61703(15) 0.0436(7) Uani 1 1 d . . . . .
H7 H 0.353937 0.427746 0.629279 0.052 Uiso 1 1 calc R U . . .
C1 C 0.39379(8) 0.3167(4) 0.68822(16) 0.0452(7) Uani 1 1 d . . . . .
C8 C 0.38670(7) 0.6325(4) 0.60266(16) 0.0465(8) Uani 1 1 d . . . . .
H8 H 0.375061 0.712961 0.639535 0.056 Uiso 1 1 calc R U . . .
C21 C 0.36573(7) 0.4898(4) 0.39599(17) 0.0518(8) Uani 1 1 d . . . . .
H21A H 0.351120 0.596471 0.387945 0.062 Uiso 1 1 calc R U . . .
H21B H 0.379907 0.483961 0.351044 0.062 Uiso 1 1 calc R U . . .
C18 C 0.40321(7) 0.1863(4) 0.51652(17) 0.0465(7) Uani 1 1 d . . . . .
H18A H 0.406804 0.106622 0.564332 0.056 Uiso 1 1 calc R U . . .
H18B H 0.397187 0.108136 0.469366 0.056 Uiso 1 1 calc R U . . .
C23 C 0.28469(7) 0.4101(5) 0.35175(18) 0.0567(9) Uani 1 1 d . . . . .
C6 C 0.37550(8) 0.1954(4) 0.73279(17) 0.0539(8) Uani 1 1 d . . . . .
H6 H 0.353618 0.175045 0.716100 0.065 Uiso 1 1 calc R U . . .
C2 C 0.42647(8) 0.3389(4) 0.71391(17) 0.0544(8) Uani 1 1 d . . . . .
H2 H 0.439590 0.416073 0.684139 0.065 Uiso 1 1 calc R U . . .
C16 C 0.43937(8) 0.3852(4) 0.42107(17) 0.0538(8) Uani 1 1 d . . . . .
H16A H 0.461692 0.417163 0.410421 0.065 Uiso 1 1 calc R U . . .
H16B H 0.426032 0.340468 0.373760 0.065 Uiso 1 1 calc R U . . .
C22 C 0.34319(7) 0.2725(4) 0.49059(17) 0.0526(8) Uani 1 1 d . . . . .
H22A H 0.338955 0.140428 0.499692 0.063 Uiso 1 1 calc R U . . .
H22B H 0.325722 0.346788 0.511324 0.063 Uiso 1 1 calc R U . . .
C3 C 0.44010(9) 0.2480(4) 0.78351(19) 0.0623(9) Uani 1 1 d . . . . .
H3 H 0.462044 0.266056 0.800265 0.075 Uiso 1 1 calc R U . . .
C11 C 0.46956(7) 0.7238(4) 0.5272(2) 0.0585(9) Uani 1 1 d . . . . .
H11 H 0.480877 0.693551 0.481687 0.070 Uiso 1 1 calc R U . . .
C14 C 0.43606(9) 0.8177(4) 0.6615(2) 0.0618(9) Uani 1 1 d . . . . .
H14 H 0.424729 0.851812 0.706480 0.074 Uiso 1 1 calc R U . . .
C5 C 0.38899(10) 0.1038(5) 0.80147(19) 0.0667(10) Uani 1 1 d . . . . .
H5 H 0.376162 0.022897 0.830230 0.080 Uiso 1 1 calc R U . . .
C4 C 0.42108(11) 0.1316(5) 0.82738(19) 0.0698(11) Uani 1 1 d . . . . .
H4 H 0.429978 0.072121 0.874357 0.084 Uiso 1 1 calc R U . . .
C24 C 0.28370(9) 0.5946(6) 0.3258(2) 0.0702(10) Uani 1 1 d . . . . .
H24 H 0.299993 0.640762 0.294437 0.084 Uiso 1 1 calc R U . . .
C13 C 0.46712(10) 0.8876(5) 0.6531(3) 0.0762(11) Uani 1 1 d . . . . .
H13 H 0.476932 0.964790 0.693493 0.091 Uiso 1 1 calc R U . . .
C12 C 0.48352(9) 0.8438(5) 0.5857(3) 0.0756(11) Uani 1 1 d . . . . .
H12 H 0.504075 0.894976 0.579365 0.091 Uiso 1 1 calc R U . . .
C25 C 0.25855(10) 0.7103(6) 0.3462(2) 0.0812(12) Uani 1 1 d . . . . .
H25 H 0.258035 0.834092 0.328132 0.097 Uiso 1 1 calc R U . . .
C28 C 0.26009(10) 0.3428(6) 0.3961(2) 0.0880(13) Uani 1 1 d . . . . .
H28 H 0.260245 0.218196 0.413045 0.106 Uiso 1 1 calc R U . . .
C26 C 0.23428(10) 0.6465(8) 0.3927(2) 0.0879(13) Uani 1 1 d . . . . .
C27 C 0.23525(10) 0.4601(9) 0.4154(3) 0.1081(17) Uani 1 1 d . . . . .
H27 H 0.218489 0.412414 0.444814 0.130 Uiso 1 1 calc R U . . .
C29 C 0.20777(11) 0.7771(8) 0.4186(3) 0.140(2) Uani 1 1 d . . . . .
H29A H 0.216367 0.854602 0.462991 0.210 Uiso 1 1 calc R U . . .
H29B H 0.189776 0.704439 0.436036 0.210 Uiso 1 1 calc R U . . .
H29C H 0.200327 0.855034 0.373231 0.210 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 N1 1.626(2) . ?
S1 O3 1.431(2) . ?
S1 O2 1.428(2) . ?
S1 C23 1.761(3) . ?
O1 C20 1.437(3) . ?
O1 C8 1.441(3) . ?
N1 C21 1.487(3) . ?
N1 C22 1.480(3) . ?
C15 C10 1.487(4) . ?
C15 C20 1.530(4) . ?
C15 C17 1.527(4) . ?
C15 C16 1.494(4) . ?
C10 C9 1.399(4) . ?
C10 C11 1.373(4) . ?
C20 C19 1.537(4) . ?
C20 C21 1.524(4) . ?
C19 C7 1.575(4) . ?
C19 C18 1.526(4) . ?
C19 C22 1.526(4) . ?
C17 H17 0.9800 . ?
C17 C18 1.516(4) . ?
C17 C16 1.502(4) . ?
C9 C8 1.507(4) . ?
C9 C14 1.388(4) . ?
C7 H7 0.9800 . ?
C7 C1 1.513(4) . ?
C7 C8 1.569(4) . ?
C1 C6 1.385(4) . ?
C1 C2 1.384(4) . ?
C8 H8 0.9800 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C23 C24 1.381(4) . ?
C23 C28 1.369(4) . ?
C6 H6 0.9300 . ?
C6 C5 1.381(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.393(4) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C3 H3 0.9300 . ?
C3 C4 1.375(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.378(5) . ?
C14 H14 0.9300 . ?
C14 C13 1.382(5) . ?
C5 H5 0.9300 . ?
C5 C4 1.367(5) . ?
C4 H4 0.9300 . ?
C24 H24 0.9300 . ?
C24 C25 1.379(5) . ?
C13 H13 0.9300 . ?
C13 C12 1.368(5) . ?
C12 H12 0.9300 . ?
C25 H25 0.9300 . ?
C25 C26 1.371(5) . ?
C28 H28 0.9300 . ?
C28 C27 1.371(6) . ?
C26 C27 1.379(6) . ?
C26 C29 1.513(6) . ?
C27 H27 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 S1 C23 106.98(14) . . ?
O3 S1 N1 105.67(14) . . ?
O3 S1 C23 108.50(16) . . ?
O2 S1 N1 106.37(14) . . ?
O2 S1 O3 120.66(17) . . ?
O2 S1 C23 107.91(17) . . ?
C20 O1 C8 102.16(18) . . ?
C21 N1 S1 118.33(18) . . ?
C22 N1 S1 121.4(2) . . ?
C22 N1 C21 109.2(2) . . ?
C10 C15 C20 115.2(2) . . ?
C10 C15 C17 115.2(2) . . ?
C10 C15 C16 125.5(3) . . ?
C17 C15 C20 106.4(2) . . ?
C16 C15 C20 117.9(2) . . ?
C16 C15 C17 59.61(17) . . ?
C9 C10 C15 114.0(3) . . ?
C11 C10 C15 125.9(3) . . ?
C11 C10 C9 119.8(3) . . ?
O1 C20 C15 111.4(2) . . ?
O1 C20 C19 105.1(2) . . ?
O1 C20 C21 106.4(2) . . ?
C15 C20 C19 104.5(2) . . ?
C21 C20 C15 120.7(2) . . ?
C21 C20 C19 107.7(2) . . ?
C20 C19 C7 100.6(2) . . ?
C18 C19 C20 105.0(2) . . ?
C18 C19 C7 116.3(2) . . ?
C22 C19 C20 103.4(2) . . ?
C22 C19 C7 116.4(2) . . ?
C22 C19 C18 112.7(2) . . ?
C15 C17 H17 117.5 . . ?
C18 C17 C15 108.1(2) . . ?
C18 C17 H17 117.5 . . ?
C16 C17 C15 59.11(18) . . ?
C16 C17 H17 117.5 . . ?
C16 C17 C18 122.1(3) . . ?
C10 C9 C8 117.4(3) . . ?
C14 C9 C10 119.1(3) . . ?
C14 C9 C8 123.1(3) . . ?
C19 C7 H7 104.7 . . ?
C1 C7 C19 118.1(2) . . ?
C1 C7 H7 104.7 . . ?
C1 C7 C8 119.0(2) . . ?
C8 C7 C19 104.1(2) . . ?
C8 C7 H7 104.7 . . ?
C6 C1 C7 119.0(3) . . ?
C6 C1 C2 117.3(3) . . ?
C2 C1 C7 123.7(3) . . ?
O1 C8 C9 105.0(2) . . ?
O1 C8 C7 101.2(2) . . ?
O1 C8 H8 109.0 . . ?
C9 C8 C7 122.7(2) . . ?
C9 C8 H8 109.0 . . ?
C7 C8 H8 109.0 . . ?
N1 C21 C20 103.0(2) . . ?
N1 C21 H21A 111.2 . . ?
N1 C21 H21B 111.2 . . ?
C20 C21 H21A 111.2 . . ?
C20 C21 H21B 111.2 . . ?
H21A C21 H21B 109.1 . . ?
C19 C18 H18A 110.7 . . ?
C19 C18 H18B 110.7 . . ?
C17 C18 C19 105.1(2) . . ?
C17 C18 H18A 110.7 . . ?
C17 C18 H18B 110.7 . . ?
H18A C18 H18B 108.8 . . ?
C24 C23 S1 120.8(3) . . ?
C28 C23 S1 119.8(3) . . ?
C28 C23 C24 119.3(4) . . ?
C1 C6 H6 119.2 . . ?
C5 C6 C1 121.6(3) . . ?
C5 C6 H6 119.2 . . ?
C1 C2 H2 119.4 . . ?
C1 C2 C3 121.3(3) . . ?
C3 C2 H2 119.4 . . ?
C15 C16 C17 61.28(17) . . ?
C15 C16 H16A 117.6 . . ?
C15 C16 H16B 117.6 . . ?
C17 C16 H16A 117.6 . . ?
C17 C16 H16B 117.6 . . ?
H16A C16 H16B 114.7 . . ?
N1 C22 C19 101.3(2) . . ?
N1 C22 H22A 111.5 . . ?
N1 C22 H22B 111.5 . . ?
C19 C22 H22A 111.5 . . ?
C19 C22 H22B 111.5 . . ?
H22A C22 H22B 109.3 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 119.9(3) . . ?
C4 C3 H3 120.0 . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.6(3) . . ?
C12 C11 H11 119.7 . . ?
C9 C14 H14 119.9 . . ?
C13 C14 C9 120.1(3) . . ?
C13 C14 H14 119.9 . . ?
C6 C5 H5 119.8 . . ?
C4 C5 C6 120.4(3) . . ?
C4 C5 H5 119.8 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.5(3) . . ?
C5 C4 H4 120.2 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.0(4) . . ?
C25 C24 H24 120.0 . . ?
C14 C13 H13 119.8 . . ?
C12 C13 C14 120.4(3) . . ?
C12 C13 H13 119.8 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0(3) . . ?
C13 C12 H12 120.0 . . ?
C24 C25 H25 119.3 . . ?
C26 C25 C24 121.3(4) . . ?
C26 C25 H25 119.3 . . ?
C23 C28 H28 120.2 . . ?
C23 C28 C27 119.7(4) . . ?
C27 C28 H28 120.2 . . ?
C25 C26 C27 117.4(4) . . ?
C25 C26 C29 121.0(5) . . ?
C27 C26 C29 121.6(5) . . ?
C28 C27 C26 122.2(4) . . ?
C28 C27 H27 118.9 . . ?
C26 C27 H27 118.9 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 N1 C21 C20 170.13(19) . . . . ?
S1 N1 C22 C19 177.37(19) . . . . ?
S1 C23 C24 C25 -175.2(3) . . . . ?
S1 C23 C28 C27 175.5(3) . . . . ?
O1 C20 C19 C7 -29.3(3) . . . . ?
O1 C20 C19 C18 -150.4(2) . . . . ?
O1 C20 C19 C22 91.3(2) . . . . ?
O1 C20 C21 N1 -113.5(2) . . . . ?
N1 S1 C23 C24 81.3(3) . . . . ?
N1 S1 C23 C28 -95.5(3) . . . . ?
O3 S1 N1 C21 40.2(3) . . . . ?
O3 S1 N1 C22 -179.7(2) . . . . ?
O3 S1 C23 C24 -32.3(3) . . . . ?
O3 S1 C23 C28 150.9(3) . . . . ?
O2 S1 N1 C21 169.6(2) . . . . ?
O2 S1 N1 C22 -50.3(3) . . . . ?
O2 S1 C23 C24 -164.6(3) . . . . ?
O2 S1 C23 C28 18.6(3) . . . . ?
C15 C10 C9 C8 -14.1(3) . . . . ?
C15 C10 C9 C14 173.1(2) . . . . ?
C15 C10 C11 C12 -172.4(3) . . . . ?
C15 C20 C19 C7 88.1(2) . . . . ?
C15 C20 C19 C18 -33.0(3) . . . . ?
C15 C20 C19 C22 -151.3(2) . . . . ?
C15 C20 C21 N1 118.3(3) . . . . ?
C15 C17 C18 C19 -16.5(3) . . . . ?
C10 C15 C20 O1 6.7(3) . . . . ?
C10 C15 C20 C19 -106.2(2) . . . . ?
C10 C15 C20 C21 132.6(3) . . . . ?
C10 C15 C17 C18 125.0(3) . . . . ?
C10 C15 C17 C16 -118.0(3) . . . . ?
C10 C15 C16 C17 100.8(3) . . . . ?
C10 C9 C8 O1 -41.2(3) . . . . ?
C10 C9 C8 C7 73.2(3) . . . . ?
C10 C9 C14 C13 -0.5(4) . . . . ?
C10 C11 C12 C13 0.5(5) . . . . ?
C20 O1 C8 C9 79.1(2) . . . . ?
C20 O1 C8 C7 -49.5(2) . . . . ?
C20 C15 C10 C9 31.9(3) . . . . ?
C20 C15 C10 C11 -154.0(3) . . . . ?
C20 C15 C17 C18 -4.0(3) . . . . ?
C20 C15 C17 C16 113.1(3) . . . . ?
C20 C15 C16 C17 -93.4(3) . . . . ?
C20 C19 C7 C1 -135.3(3) . . . . ?
C20 C19 C7 C8 -0.8(3) . . . . ?
C20 C19 C18 C17 30.6(3) . . . . ?
C20 C19 C22 N1 36.0(3) . . . . ?
C19 C20 C21 N1 -1.3(3) . . . . ?
C19 C7 C1 C6 -91.7(3) . . . . ?
C19 C7 C1 C2 90.8(3) . . . . ?
C19 C7 C8 O1 30.0(3) . . . . ?
C19 C7 C8 C9 -86.2(3) . . . . ?
C17 C15 C10 C9 -92.6(3) . . . . ?
C17 C15 C10 C11 81.5(4) . . . . ?
C17 C15 C20 O1 135.7(2) . . . . ?
C17 C15 C20 C19 22.7(3) . . . . ?
C17 C15 C20 C21 -98.5(3) . . . . ?
C9 C10 C11 C12 1.3(4) . . . . ?
C9 C14 C13 C12 2.4(5) . . . . ?
C7 C19 C18 C17 -79.6(3) . . . . ?
C7 C19 C22 N1 145.2(2) . . . . ?
C7 C1 C6 C5 -175.9(3) . . . . ?
C7 C1 C2 C3 175.3(3) . . . . ?
C1 C7 C8 O1 164.0(2) . . . . ?
C1 C7 C8 C9 47.8(4) . . . . ?
C1 C6 C5 C4 0.1(5) . . . . ?
C1 C2 C3 C4 0.9(5) . . . . ?
C8 O1 C20 C15 -61.5(3) . . . . ?
C8 O1 C20 C19 51.1(2) . . . . ?
C8 O1 C20 C21 165.1(2) . . . . ?
C8 C9 C14 C13 -172.8(3) . . . . ?
C8 C7 C1 C6 140.6(3) . . . . ?
C8 C7 C1 C2 -36.9(4) . . . . ?
C21 N1 C22 C19 -39.3(3) . . . . ?
C21 C20 C19 C7 -142.4(2) . . . . ?
C21 C20 C19 C18 96.4(3) . . . . ?
C21 C20 C19 C22 -21.8(3) . . . . ?
C18 C19 C7 C1 -22.5(4) . . . . ?
C18 C19 C7 C8 111.9(2) . . . . ?
C18 C19 C22 N1 -76.8(3) . . . . ?
C18 C17 C16 C15 93.0(3) . . . . ?
C23 S1 N1 C21 -75.3(3) . . . . ?
C23 S1 N1 C22 64.9(3) . . . . ?
C23 C24 C25 C26 0.4(5) . . . . ?
C23 C28 C27 C26 -1.0(7) . . . . ?
C6 C1 C2 C3 -2.2(4) . . . . ?
C6 C5 C4 C3 -1.5(5) . . . . ?
C2 C1 C6 C5 1.7(4) . . . . ?
C2 C3 C4 C5 1.0(5) . . . . ?
C16 C15 C10 C9 -162.0(3) . . . . ?
C16 C15 C10 C11 12.1(4) . . . . ?
C16 C15 C20 O1 -160.5(2) . . . . ?
C16 C15 C20 C19 86.5(3) . . . . ?
C16 C15 C20 C21 -34.6(4) . . . . ?
C16 C15 C17 C18 -117.1(3) . . . . ?
C16 C17 C18 C19 -80.9(3) . . . . ?
C22 N1 C21 C20 25.5(3) . . . . ?
C22 C19 C7 C1 113.9(3) . . . . ?
C22 C19 C7 C8 -111.6(3) . . . . ?
C22 C19 C18 C17 142.4(2) . . . . ?
C11 C10 C9 C8 171.4(2) . . . . ?
C11 C10 C9 C14 -1.3(4) . . . . ?
C14 C9 C8 O1 131.2(3) . . . . ?
C14 C9 C8 C7 -114.4(3) . . . . ?
C14 C13 C12 C11 -2.4(5) . . . . ?
C24 C23 C28 C27 -1.3(5) . . . . ?
C24 C25 C26 C27 -2.6(6) . . . . ?
C24 C25 C26 C29 176.8(3) . . . . ?
C25 C26 C27 C28 2.9(6) . . . . ?
C28 C23 C24 C25 1.6(5) . . . . ?
C29 C26 C27 C28 -176.4(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 1.541
_oxdiff_exptl_absorpt_empirical_full_min 0.454
####################################################################### 
# 
# 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_523-1
_database_code_depnum_ccdc_archive 'CCDC 2174044'
loop_
_audit_author_name
_audit_author_address
'Rao Weidong'
;Nanjing Forestry University
China
;
_audit_update_record             
;
2022-05-21 deposited with the CCDC.	2022-10-04 downloaded from the CCDC.
;
_audit_creation_date             2022-04-06
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H31 N O3 S'
_chemical_formula_sum            'C29 H31 N O3 S'
_chemical_formula_weight         473.61
_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                   9.5942(2)
_cell_length_b                   10.2077(2)
_cell_length_c                   13.7721(3)
_cell_angle_alpha                85.391(2)
_cell_angle_beta                 77.094(2)
_cell_angle_gamma                66.714(2)
_cell_volume                     1207.56(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9748
_cell_measurement_temperature    200.00(10)
_cell_measurement_theta_max      71.3380
_cell_measurement_theta_min      3.2970
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.438
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89038
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0117
_diffrn_reflns_av_unetI/netI     0.0130
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11822
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.625
_diffrn_reflns_theta_min         3.292
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -10.00  34.00   0.50    0.50    --   42.30 -82.00 -60.00   88
  2  ω     90.00 132.00   0.50    0.50    --   42.30  77.00   0.00   84
  3  ω     38.00  81.00   0.50    0.50    --   42.30 -82.00 -60.00   86
  4  ω    -10.00  85.00   0.50    0.50    --   42.30 -82.00-180.00  190
  5  ω    -23.00  66.00   0.50    0.50    --   42.30 -57.00 -30.00  178
  6  ω     99.00 124.00   0.50    0.50    --   42.30  77.00 -90.00   50
  7  ω    -33.00  73.00   0.50    0.50    --   42.30 -57.00  90.00  212
  8  ω     84.00 132.00   0.50    0.50    --   42.30  77.00-150.00   96
  9  ω     16.00 145.00   0.50    0.50    --  101.60 -82.00 150.00  258
 10  ω    138.00 191.00   0.50    0.50    --  101.60  82.00-150.00  106
 11  ω     12.00 127.00   0.50    0.50    --  101.60 -38.00 -60.00  230
 12  ω     20.00  49.00   0.50    0.50    --  101.60 -82.00   0.00   58
 13  ω     63.00 117.00   0.50    0.50    --  101.60 -82.00   0.00  108
 14  ω     40.00 124.00   0.50    0.50    --  101.60 -82.00-150.00  168
 15  ω     12.00 129.00   0.50    0.50    --  101.60 -63.00 -60.00  234
 16  ω     12.00 191.00   0.50    0.50    --  101.60  12.00-120.00  358
 17  ω     39.00  91.00   0.50    0.50    --  101.60 -82.00 -90.00  104
 18  ω    155.00 180.00   0.50    0.50    --  101.60  50.00 150.00   50
 19  ω     71.00 105.00   0.50    0.50    --  101.60  50.00 150.00   68
 20  ω     73.00 102.00   0.50    0.50    --  101.60 -82.00 -60.00   58
 21  ω     59.00 141.00   0.50    0.50    --  101.60 -82.00  60.00  164
 22  ω     18.00  64.00   0.50    0.50    --  101.60 -82.00 -60.00   92
 23  ω     12.00 165.00   0.50    0.50    --  101.60 -25.00 120.00  306
 24  ω     70.00  96.00   0.50    0.50    --  101.60 -82.00-180.00   52
 25  ω     45.00  99.00   0.50    0.50    --  101.60 -82.00 118.19  108
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1432719000
_diffrn_orient_matrix_UB_12      0.1209409000
_diffrn_orient_matrix_UB_13      -0.0275393000
_diffrn_orient_matrix_UB_21      -0.0818224000
_diffrn_orient_matrix_UB_22      -0.1044636000
_diffrn_orient_matrix_UB_23      0.0071715000
_diffrn_orient_matrix_UB_31      -0.0688252000
_diffrn_orient_matrix_UB_32      0.0381979000
_diffrn_orient_matrix_UB_33      0.1111806000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4439
_reflns_number_total             4575
_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 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_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 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.226
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         4575
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0349
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0488P)²+0.3869P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0920
_refine_ls_wR_factor_ref         0.0926
_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)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C10(H10A,H10B), C12(H12A,H12B), C13(H13A,H13B),
 C15(H15A,H15B), C16(H16A,H16B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C18(H18), C19(H19), C20(H20), C21(H21),
 C22(H22), C24(H24), C25(H25), C27(H27), C28(H28)
2.d Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C)
;
_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 0.71605(4) 0.66483(3) 0.82080(2) 0.02961(10) Uani 1 1 d . . . . .
O1 O 0.86191(13) 0.20727(10) 0.64947(7) 0.0408(2) Uani 1 1 d . . . . .
O2 O 0.86246(12) 0.61175(11) 0.85009(8) 0.0405(2) Uani 1 1 d . . . . .
O3 O 0.57564(12) 0.73743(11) 0.89150(7) 0.0400(2) Uani 1 1 d . . . . .
N1 N 0.69785(12) 0.52814(11) 0.78025(8) 0.0290(2) Uani 1 1 d . . . . .
C1 C 0.94213(15) 0.18828(13) 0.91286(9) 0.0269(3) Uani 1 1 d . . . . .
C2 C 1.01879(16) 0.24948(14) 0.95793(9) 0.0310(3) Uani 1 1 d . . . . .
H2 H 0.963937 0.339074 0.987714 0.037 Uiso 1 1 calc R U . . .
C3 C 1.17495(16) 0.17954(16) 0.95924(10) 0.0350(3) Uani 1 1 d . . . . .
H3 H 1.224074 0.221518 0.990105 0.042 Uiso 1 1 calc R U . . .
C4 C 1.25754(16) 0.04632(15) 0.91415(10) 0.0361(3) Uani 1 1 d . . . . .
H4 H 1.362211 -0.002014 0.915049 0.043 Uiso 1 1 calc R U . . .
C5 C 1.18299(16) -0.01384(14) 0.86794(10) 0.0341(3) Uani 1 1 d . . . . .
H5 H 1.239201 -0.102665 0.837234 0.041 Uiso 1 1 calc R U . . .
C6 C 1.02586(15) 0.05479(13) 0.86599(9) 0.0284(3) Uani 1 1 d . . . . .
C7 C 0.95099(16) -0.01496(13) 0.81241(10) 0.0329(3) Uani 1 1 d . . . . .
H7A H 0.966336 -0.108651 0.840538 0.039 Uiso 1 1 calc R U . . .
H7B H 1.003835 -0.028310 0.742931 0.039 Uiso 1 1 calc R U . . .
C8 C 0.77773(16) 0.06824(13) 0.81773(10) 0.0316(3) Uani 1 1 d . . . . .
H8A H 0.720169 0.039522 0.876753 0.038 Uiso 1 1 calc R U . . .
H8B H 0.750156 0.043449 0.760181 0.038 Uiso 1 1 calc R U . . .
C9 C 0.72853(14) 0.23116(13) 0.82090(9) 0.0259(3) Uani 1 1 d . . . . .
C10 C 0.77072(15) 0.26593(13) 0.91443(9) 0.0279(3) Uani 1 1 d . . . . .
H10A H 0.743179 0.367899 0.918095 0.033 Uiso 1 1 calc R U . . .
H10B H 0.711391 0.238720 0.973286 0.033 Uiso 1 1 calc R U . . .
C11 C 0.81349(14) 0.27741(13) 0.72552(9) 0.0262(3) Uani 1 1 d . . . . .
C12 C 0.83551(15) 0.41713(13) 0.72387(10) 0.0287(3) Uani 1 1 d . . . . .
H12A H 0.924314 0.402805 0.752244 0.034 Uiso 1 1 calc R U . . .
H12B H 0.856367 0.447464 0.655487 0.034 Uiso 1 1 calc R U . . .
C13 C 0.54747(14) 0.54621(13) 0.75913(10) 0.0299(3) Uani 1 1 d . . . . .
H13A H 0.563490 0.513034 0.691917 0.036 Uiso 1 1 calc R U . . .
H13B H 0.480373 0.646700 0.763007 0.036 Uiso 1 1 calc R U . . .
C14 C 0.46828(14) 0.46366(14) 0.83253(9) 0.0285(3) Uani 1 1 d . . . . .
H14 H 0.467196 0.489320 0.899831 0.034 Uiso 1 1 calc R U . . .
C15 C 0.55255(15) 0.30113(14) 0.82170(10) 0.0299(3) Uani 1 1 d . . . . .
H15A H 0.537487 0.273753 0.760209 0.036 Uiso 1 1 calc R U . . .
H15B H 0.500490 0.258943 0.875720 0.036 Uiso 1 1 calc R U . . .
C16 C 0.29699(15) 0.51055(15) 0.82327(10) 0.0321(3) Uani 1 1 d . . . . .
H16A H 0.246469 0.463857 0.874830 0.038 Uiso 1 1 calc R U . . .
H16B H 0.244586 0.612553 0.835296 0.038 Uiso 1 1 calc R U . . .
C17 C 0.27713(14) 0.47722(14) 0.72336(10) 0.0302(3) Uani 1 1 d . . . . .
C18 C 0.28559(16) 0.56555(15) 0.64167(11) 0.0369(3) Uani 1 1 d . . . . .
H18 H 0.299263 0.649130 0.649239 0.044 Uiso 1 1 calc R U . . .
C19 C 0.27399(19) 0.53104(18) 0.54923(12) 0.0446(4) Uani 1 1 d . . . . .
H19 H 0.282187 0.590242 0.495162 0.054 Uiso 1 1 calc R U . . .
C20 C 0.25025(19) 0.40883(18) 0.53738(12) 0.0468(4) Uani 1 1 d . . . . .
H20 H 0.242983 0.385258 0.475376 0.056 Uiso 1 1 calc R U . . .
C21 C 0.23741(18) 0.32197(17) 0.61804(12) 0.0429(3) Uani 1 1 d . . . . .
H21 H 0.219403 0.240609 0.610636 0.052 Uiso 1 1 calc R U . . .
C22 C 0.25123(16) 0.35543(15) 0.71020(11) 0.0354(3) Uani 1 1 d . . . . .
H22 H 0.243096 0.295700 0.763936 0.043 Uiso 1 1 calc R U . . .
C23 C 0.72474(15) 0.77834(13) 0.71823(10) 0.0281(3) Uani 1 1 d . . . . .
C24 C 0.59033(15) 0.88636(14) 0.69940(10) 0.0325(3) Uani 1 1 d . . . . .
H24 H 0.494821 0.899938 0.740984 0.039 Uiso 1 1 calc R U . . .
C25 C 0.59986(17) 0.97370(15) 0.61809(11) 0.0374(3) Uani 1 1 d . . . . .
H25 H 0.509949 1.046529 0.605625 0.045 Uiso 1 1 calc R U . . .
C26 C 0.74135(18) 0.95452(16) 0.55476(11) 0.0377(3) Uani 1 1 d . . . . .
C27 C 0.87426(17) 0.84375(16) 0.57410(11) 0.0397(3) Uani 1 1 d . . . . .
H27 H 0.969451 0.828576 0.531569 0.048 Uiso 1 1 calc R U . . .
C28 C 0.86748(16) 0.75603(15) 0.65518(11) 0.0345(3) Uani 1 1 d . . . . .
H28 H 0.957277 0.682878 0.667499 0.041 Uiso 1 1 calc R U . . .
C29 C 0.7507(2) 1.0539(2) 0.46894(13) 0.0550(4) Uani 1 1 d . . . . .
H29A H 0.650107 1.101797 0.453175 0.082 Uiso 1 1 calc R U . . .
H29B H 0.822766 1.000283 0.411931 0.082 Uiso 1 1 calc R U . . .
H29C H 0.785323 1.123160 0.487006 0.082 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 O2 1.4303(10) . ?
S1 O3 1.4327(10) . ?
S1 N1 1.6280(11) . ?
S1 C23 1.7623(13) . ?
O1 C11 1.2106(16) . ?
N1 C12 1.4599(16) . ?
N1 C13 1.4726(16) . ?
C1 C2 1.3950(18) . ?
C1 C6 1.4011(17) . ?
C1 C10 1.5131(17) . ?
C2 H2 0.9300 . ?
C2 C3 1.3852(19) . ?
C3 H3 0.9300 . ?
C3 C4 1.388(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.381(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.3944(19) . ?
C6 C7 1.5143(18) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.5262(19) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.5402(17) . ?
C9 C10 1.5391(17) . ?
C9 C11 1.5295(17) . ?
C9 C15 1.5493(17) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.5199(17) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.5281(18) . ?
C14 H14 0.9800 . ?
C14 C15 1.5342(18) . ?
C14 C16 1.5517(17) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.5131(18) . ?
C17 C18 1.3925(19) . ?
C17 C22 1.3930(19) . ?
C18 H18 0.9300 . ?
C18 C19 1.387(2) . ?
C19 H19 0.9300 . ?
C19 C20 1.382(2) . ?
C20 H20 0.9300 . ?
C20 C21 1.379(2) . ?
C21 H21 0.9300 . ?
C21 C22 1.388(2) . ?
C22 H22 0.9300 . ?
C23 C24 1.3875(18) . ?
C23 C28 1.3912(18) . ?
C24 H24 0.9300 . ?
C24 C25 1.384(2) . ?
C25 H25 0.9300 . ?
C25 C26 1.389(2) . ?
C26 C27 1.392(2) . ?
C26 C29 1.506(2) . ?
C27 H27 0.9300 . ?
C27 C28 1.381(2) . ?
C28 H28 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 S1 O3 120.34(6) . . ?
O2 S1 N1 106.56(6) . . ?
O2 S1 C23 108.30(6) . . ?
O3 S1 N1 106.52(6) . . ?
O3 S1 C23 107.81(6) . . ?
N1 S1 C23 106.55(6) . . ?
C12 N1 S1 118.59(8) . . ?
C12 N1 C13 116.72(10) . . ?
C13 N1 S1 118.82(8) . . ?
C2 C1 C6 119.21(12) . . ?
C2 C1 C10 120.16(11) . . ?
C6 C1 C10 120.62(11) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 C1 121.35(12) . . ?
C3 C2 H2 119.3 . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.50(13) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.45(13) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 119.1 . . ?
C4 C5 C6 121.88(13) . . ?
C6 C5 H5 119.1 . . ?
C1 C6 C7 121.84(12) . . ?
C5 C6 C1 118.58(12) . . ?
C5 C6 C7 119.57(12) . . ?
C6 C7 H7A 108.6 . . ?
C6 C7 H7B 108.6 . . ?
C6 C7 C8 114.81(11) . . ?
H7A C7 H7B 107.5 . . ?
C8 C7 H7A 108.6 . . ?
C8 C7 H7B 108.6 . . ?
C7 C8 H8A 108.9 . . ?
C7 C8 H8B 108.9 . . ?
C7 C8 C9 113.51(10) . . ?
H8A C8 H8B 107.7 . . ?
C9 C8 H8A 108.9 . . ?
C9 C8 H8B 108.9 . . ?
C8 C9 C15 107.77(10) . . ?
C10 C9 C8 107.10(10) . . ?
C10 C9 C15 113.45(10) . . ?
C11 C9 C8 108.91(10) . . ?
C11 C9 C10 111.88(10) . . ?
C11 C9 C15 107.59(10) . . ?
C1 C10 C9 111.38(10) . . ?
C1 C10 H10A 109.4 . . ?
C1 C10 H10B 109.4 . . ?
C9 C10 H10A 109.4 . . ?
C9 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
O1 C11 C9 122.01(11) . . ?
O1 C11 C12 118.13(11) . . ?
C12 C11 C9 119.84(10) . . ?
N1 C12 C11 111.12(10) . . ?
N1 C12 H12A 109.4 . . ?
N1 C12 H12B 109.4 . . ?
C11 C12 H12A 109.4 . . ?
C11 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
N1 C13 H13A 109.3 . . ?
N1 C13 H13B 109.3 . . ?
N1 C13 C14 111.65(10) . . ?
H13A C13 H13B 108.0 . . ?
C14 C13 H13A 109.3 . . ?
C14 C13 H13B 109.3 . . ?
C13 C14 H14 107.4 . . ?
C13 C14 C15 113.78(11) . . ?
C13 C14 C16 110.18(10) . . ?
C15 C14 H14 107.4 . . ?
C15 C14 C16 110.41(10) . . ?
C16 C14 H14 107.4 . . ?
C9 C15 H15A 107.5 . . ?
C9 C15 H15B 107.5 . . ?
C14 C15 C9 119.43(10) . . ?
C14 C15 H15A 107.5 . . ?
C14 C15 H15B 107.5 . . ?
H15A C15 H15B 107.0 . . ?
C14 C16 H16A 108.6 . . ?
C14 C16 H16B 108.6 . . ?
H16A C16 H16B 107.6 . . ?
C17 C16 C14 114.45(10) . . ?
C17 C16 H16A 108.6 . . ?
C17 C16 H16B 108.6 . . ?
C18 C17 C16 121.50(12) . . ?
C18 C17 C22 117.88(13) . . ?
C22 C17 C16 120.61(12) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 C17 121.15(14) . . ?
C19 C18 H18 119.4 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.07(14) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 120.2 . . ?
C21 C20 C19 119.62(14) . . ?
C21 C20 H20 120.2 . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.30(14) . . ?
C22 C21 H21 119.9 . . ?
C17 C22 H22 119.5 . . ?
C21 C22 C17 120.94(14) . . ?
C21 C22 H22 119.5 . . ?
C24 C23 S1 120.33(10) . . ?
C24 C23 C28 120.52(13) . . ?
C28 C23 S1 119.13(10) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 C23 119.32(13) . . ?
C25 C24 H24 120.3 . . ?
C24 C25 H25 119.4 . . ?
C24 C25 C26 121.18(13) . . ?
C26 C25 H25 119.4 . . ?
C25 C26 C27 118.47(13) . . ?
C25 C26 C29 120.56(15) . . ?
C27 C26 C29 120.95(14) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 C26 121.28(13) . . ?
C28 C27 H27 119.4 . . ?
C23 C28 H28 120.4 . . ?
C27 C28 C23 119.22(13) . . ?
C27 C28 H28 120.4 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 N1 C12 C11 158.78(9) . . . . ?
S1 N1 C13 C14 -111.99(11) . . . . ?
S1 C23 C24 C25 -179.64(10) . . . . ?
S1 C23 C28 C27 179.22(10) . . . . ?
O1 C11 C12 N1 139.55(12) . . . . ?
O2 S1 N1 C12 -37.13(11) . . . . ?
O2 S1 N1 C13 170.71(9) . . . . ?
O2 S1 C23 C24 -153.92(10) . . . . ?
O2 S1 C23 C28 27.58(12) . . . . ?
O3 S1 N1 C12 -166.77(9) . . . . ?
O3 S1 N1 C13 41.07(11) . . . . ?
O3 S1 C23 C24 -22.24(12) . . . . ?
O3 S1 C23 C28 159.27(10) . . . . ?
N1 S1 C23 C24 91.78(11) . . . . ?
N1 S1 C23 C28 -86.72(11) . . . . ?
N1 C13 C14 C15 -67.74(14) . . . . ?
N1 C13 C14 C16 167.66(10) . . . . ?
C1 C2 C3 C4 0.5(2) . . . . ?
C1 C6 C7 C8 -2.54(17) . . . . ?
C2 C1 C6 C5 1.35(18) . . . . ?
C2 C1 C6 C7 -177.69(11) . . . . ?
C2 C1 C10 C9 148.82(11) . . . . ?
C2 C3 C4 C5 0.6(2) . . . . ?
C3 C4 C5 C6 -0.7(2) . . . . ?
C4 C5 C6 C1 -0.29(19) . . . . ?
C4 C5 C6 C7 178.78(12) . . . . ?
C5 C6 C7 C8 178.43(11) . . . . ?
C6 C1 C2 C3 -1.50(19) . . . . ?
C6 C1 C10 C9 -30.92(15) . . . . ?
C6 C7 C8 C9 32.49(16) . . . . ?
C7 C8 C9 C10 -59.93(14) . . . . ?
C7 C8 C9 C11 61.24(14) . . . . ?
C7 C8 C9 C15 177.68(11) . . . . ?
C8 C9 C10 C1 57.86(13) . . . . ?
C8 C9 C11 O1 24.19(16) . . . . ?
C8 C9 C11 C12 -157.35(11) . . . . ?
C8 C9 C15 C14 175.52(11) . . . . ?
C9 C11 C12 N1 -38.97(15) . . . . ?
C10 C1 C2 C3 178.76(11) . . . . ?
C10 C1 C6 C5 -178.91(11) . . . . ?
C10 C1 C6 C7 2.05(18) . . . . ?
C10 C9 C11 O1 142.39(12) . . . . ?
C10 C9 C11 C12 -39.16(15) . . . . ?
C10 C9 C15 C14 57.13(15) . . . . ?
C11 C9 C10 C1 -61.40(13) . . . . ?
C11 C9 C15 C14 -67.18(14) . . . . ?
C12 N1 C13 C14 95.35(13) . . . . ?
C13 N1 C12 C11 -48.49(14) . . . . ?
C13 C14 C15 C9 51.17(15) . . . . ?
C13 C14 C16 C17 63.94(14) . . . . ?
C14 C16 C17 C18 -81.84(15) . . . . ?
C14 C16 C17 C22 97.49(14) . . . . ?
C15 C9 C10 C1 176.64(10) . . . . ?
C15 C9 C11 O1 -92.36(14) . . . . ?
C15 C9 C11 C12 86.10(13) . . . . ?
C15 C14 C16 C17 -62.58(14) . . . . ?
C16 C14 C15 C9 175.65(10) . . . . ?
C16 C17 C18 C19 177.17(13) . . . . ?
C16 C17 C22 C21 -178.11(13) . . . . ?
C17 C18 C19 C20 1.4(2) . . . . ?
C18 C17 C22 C21 1.2(2) . . . . ?
C18 C19 C20 C21 0.3(2) . . . . ?
C19 C20 C21 C22 -1.3(2) . . . . ?
C20 C21 C22 C17 0.5(2) . . . . ?
C22 C17 C18 C19 -2.2(2) . . . . ?
C23 S1 N1 C12 78.34(10) . . . . ?
C23 S1 N1 C13 -73.81(11) . . . . ?
C23 C24 C25 C26 0.4(2) . . . . ?
C24 C23 C28 C27 0.7(2) . . . . ?
C24 C25 C26 C27 0.8(2) . . . . ?
C24 C25 C26 C29 -177.59(14) . . . . ?
C25 C26 C27 C28 -1.2(2) . . . . ?
C26 C27 C28 C23 0.5(2) . . . . ?
C28 C23 C24 C25 -1.2(2) . . . . ?
C29 C26 C27 C28 177.14(14) . . . . ?

_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 1.130
_oxdiff_exptl_absorpt_empirical_full_min 0.845
####################################################################### 
# 
# 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 
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data_4718
_database_code_depnum_ccdc_archive 'CCDC 2174042'
loop_
_audit_author_name
_audit_author_address
'Rao Weidong'
;Nanjing Forestry University
China
;
_audit_update_record             
;
2022-05-21 deposited with the CCDC.	2022-10-04 downloaded from the CCDC.
;
_audit_creation_date             2022-03-27
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H27 N O3 S'
_chemical_formula_sum            'C29 H27 N O3 S'
_chemical_formula_weight         469.57
_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                   9.866(3)
_cell_length_b                   10.368(3)
_cell_length_c                   13.134(3)
_cell_angle_alpha                67.204(6)
_cell_angle_beta                 78.549(7)
_cell_angle_gamma                76.355(7)
_cell_volume                     1194.8(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6780
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      24.36
_cell_measurement_theta_min      2.57
_shelx_estimated_absorpt_T_max   0.985
_shelx_estimated_absorpt_T_min   0.977
_exptl_absorpt_coefficient_mu    0.167
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0726
_diffrn_reflns_av_unetI/netI     0.0575
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            28658
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.025
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         2.566
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2797
_reflns_number_total             4187
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.219
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       0.025(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         4187
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0938
_refine_ls_R_factor_gt           0.0521
_refine_ls_restrained_S_all      1.030
_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)+(0.0344P)²+0.6377P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0956
_refine_ls_wR_factor_ref         0.1129
_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 Everything fixed:
 O1
2.b Ternary CH refined with riding coordinates:
 C13(H13)
2.c Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B)
2.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C11(H11), C18(H18), C19(H19), C20(H20),
 C21(H21), C22(H22), C24(H24), C25(H25), C27(H27), C28(H28)
2.e Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.21761(7) 0.32634(8) 1.01719(5) 0.0457(2) Uani 1 1 d . . . . .
O1 O 0.345800 0.549300 0.680800 0.043 Uani 1 1 d . . . . .
O2 O 0.17676(18) 0.4406(2) 1.05865(14) 0.0572(5) Uani 1 1 d . . . . .
O3 O 0.16100(19) 0.1989(2) 1.07541(14) 0.0611(6) Uani 1 1 d . . . . .
N1 N 0.1773(2) 0.3909(2) 0.89222(15) 0.0421(5) Uani 1 1 d . . . . .
C1 C 0.2615(3) 0.6063(3) 0.45475(19) 0.0417(6) Uani 1 1 d . . . . .
C2 C 0.3262(3) 0.6551(3) 0.3457(2) 0.0519(7) Uani 1 1 d . . . . .
H2 H 0.376105 0.589220 0.313809 0.062 Uiso 1 1 calc R U . . .
C3 C 0.3183(3) 0.7977(3) 0.2838(2) 0.0656(9) Uani 1 1 d . . . . .
H3 H 0.361273 0.827196 0.210809 0.079 Uiso 1 1 calc R U . . .
C4 C 0.2469(3) 0.8964(3) 0.3300(2) 0.0668(9) Uani 1 1 d . . . . .
H4 H 0.240736 0.992942 0.288390 0.080 Uiso 1 1 calc R U . . .
C5 C 0.1843(3) 0.8516(3) 0.4386(2) 0.0561(8) Uani 1 1 d . . . . .
H5 H 0.138057 0.918837 0.470172 0.067 Uiso 1 1 calc R U . . .
C6 C 0.1890(3) 0.7089(3) 0.50123(19) 0.0420(6) Uani 1 1 d . . . . .
C7 C 0.1112(2) 0.6587(2) 0.61427(19) 0.0385(6) Uani 1 1 d . . . . .
C8 C 0.1990(2) 0.5466(2) 0.70496(18) 0.0364(6) Uani 1 1 d . . . . .
C9 C 0.1607(2) 0.4067(2) 0.71304(18) 0.0357(6) Uani 1 1 d . . . . .
C10 C 0.2296(2) 0.3637(2) 0.61381(19) 0.0390(6) Uani 1 1 d . . . . .
C11 C 0.2695(3) 0.4513(3) 0.5104(2) 0.0427(6) Uani 1 1 d . . . . .
H11 H 0.312322 0.402129 0.463042 0.051 Uiso 1 1 calc R U . . .
C12 C -0.0010(2) 0.4501(3) 0.7139(2) 0.0446(6) Uani 1 1 d . . . . .
H12A H -0.039495 0.385296 0.695281 0.053 Uiso 1 1 calc R U . . .
H12B H -0.046392 0.452735 0.785862 0.053 Uiso 1 1 calc R U . . .
C13 C -0.0177(3) 0.5979(3) 0.6246(2) 0.0464(7) Uani 1 1 d . . . . .
H13 H -0.048582 0.607418 0.555133 0.056 Uiso 1 1 calc R U . . .
C14 C -0.0324(3) 0.7314(3) 0.6469(2) 0.0541(7) Uani 1 1 d . . . . .
H14A H -0.055856 0.726368 0.723550 0.065 Uiso 1 1 calc R U . . .
H14B H -0.072490 0.819828 0.592516 0.065 Uiso 1 1 calc R U . . .
C15 C 0.1633(3) 0.5443(3) 0.82449(18) 0.0421(6) Uani 1 1 d . . . . .
H15A H 0.228377 0.587713 0.841778 0.051 Uiso 1 1 calc R U . . .
H15B H 0.068348 0.593570 0.836481 0.051 Uiso 1 1 calc R U . . .
C16 C 0.2082(3) 0.3015(3) 0.82395(19) 0.0424(6) Uani 1 1 d . . . . .
H16A H 0.155450 0.224081 0.855438 0.051 Uiso 1 1 calc R U . . .
H16B H 0.307718 0.262851 0.815888 0.051 Uiso 1 1 calc R U . . .
C17 C 0.2556(3) 0.2079(3) 0.6344(2) 0.0474(7) Uani 1 1 d . . . . .
C18 C 0.1488(4) 0.1283(3) 0.6748(3) 0.0670(9) Uani 1 1 d . . . . .
H18 H 0.057920 0.172178 0.691288 0.080 Uiso 1 1 calc R U . . .
C19 C 0.1745(5) -0.0140(4) 0.6910(3) 0.0877(11) Uani 1 1 d . . . . .
H19 H 0.100917 -0.064834 0.716832 0.105 Uiso 1 1 calc R U . . .
C20 C 0.3076(6) -0.0810(4) 0.6694(3) 0.0964(13) Uani 1 1 d . . . . .
H20 H 0.324765 -0.177395 0.680701 0.116 Uiso 1 1 calc R U . . .
C21 C 0.4164(5) -0.0052(4) 0.6308(3) 0.0917(12) Uani 1 1 d . . . . .
H21 H 0.507547 -0.050733 0.616955 0.110 Uiso 1 1 calc R U . . .
C22 C 0.3898(4) 0.1387(3) 0.6125(3) 0.0681(9) Uani 1 1 d . . . . .
H22 H 0.463399 0.189691 0.585203 0.082 Uiso 1 1 calc R U . . .
C23 C 0.4019(3) 0.2763(3) 1.00870(19) 0.0420(6) Uani 1 1 d . . . . .
C24 C 0.4866(3) 0.3745(3) 0.9473(3) 0.0617(8) Uani 1 1 d . . . . .
H24 H 0.446876 0.467609 0.908502 0.074 Uiso 1 1 calc R U . . .
C25 C 0.6307(3) 0.3350(3) 0.9431(3) 0.0610(8) Uani 1 1 d . . . . .
H25 H 0.686956 0.402619 0.901214 0.073 Uiso 1 1 calc R U . . .
C26 C 0.6926(3) 0.2001(3) 0.9986(2) 0.0583(8) Uani 1 1 d . . . . .
C27 C 0.6067(4) 0.1045(4) 1.0582(3) 0.1045(15) Uani 1 1 d . . . . .
H27 H 0.646308 0.011370 1.097053 0.125 Uiso 1 1 calc R U . . .
C28 C 0.4622(3) 0.1417(4) 1.0628(3) 0.0890(12) Uani 1 1 d . . . . .
H28 H 0.406309 0.073441 1.103548 0.107 Uiso 1 1 calc R U . . .
C29 C 0.8504(3) 0.1575(4) 0.9916(3) 0.0936(12) Uani 1 1 d . . . . .
H29A H 0.885687 0.136614 0.925121 0.140 Uiso 1 1 calc R U . . .
H29B H 0.875108 0.074811 1.055330 0.140 Uiso 1 1 calc R U . . .
H29C H 0.890674 0.234138 0.989971 0.140 Uiso 1 1 calc R U . . .
H1 H 0.377(3) 0.530(3) 0.625(2) 0.070(8) Uiso 1 1 d . . . . .


_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 O2 1.4314(19) . ?
S1 O3 1.4280(19) . ?
S1 N1 1.607(2) . ?
S1 C23 1.763(3) . ?
O1 C8 1.425(2) . ?
O1 H1 0.81(3) . ?
N1 C15 1.479(3) . ?
N1 C16 1.469(3) . ?
C1 C2 1.394(3) . ?
C1 C6 1.409(3) . ?
C1 C11 1.476(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.376(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.372(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.379(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.381(3) . ?
C6 C7 1.484(3) . ?
C7 C8 1.543(3) . ?
C7 C13 1.509(3) . ?
C7 C14 1.505(3) . ?
C8 C9 1.543(3) . ?
C8 C15 1.531(3) . ?
C9 C10 1.522(3) . ?
C9 C12 1.551(3) . ?
C9 C16 1.527(3) . ?
C10 C11 1.351(3) . ?
C10 C17 1.497(3) . ?
C11 H11 0.9300 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.522(3) . ?
C13 H13 0.9800 . ?
C13 C14 1.493(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.385(4) . ?
C17 C22 1.382(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.374(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.364(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.379(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.385(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.372(4) . ?
C23 C28 1.347(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.380(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.358(4) . ?
C26 C27 1.358(4) . ?
C26 C29 1.509(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.382(4) . ?
C28 H28 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 S1 N1 106.12(11) . . ?
O2 S1 C23 108.62(11) . . ?
O3 S1 O2 119.41(12) . . ?
O3 S1 N1 108.34(11) . . ?
O3 S1 C23 106.67(12) . . ?
N1 S1 C23 107.13(11) . . ?
C8 O1 H1 109.5(18) . . ?
C15 N1 S1 122.67(16) . . ?
C16 N1 S1 120.33(16) . . ?
C16 N1 C15 112.63(17) . . ?
C2 C1 C6 117.6(2) . . ?
C2 C1 C11 117.1(2) . . ?
C6 C1 C11 125.3(2) . . ?
C1 C2 H2 119.0 . . ?
C3 C2 C1 121.9(3) . . ?
C3 C2 H2 119.0 . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.8(3) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.6(3) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.3(3) . . ?
C6 C5 H5 119.4 . . ?
C1 C6 C7 118.0(2) . . ?
C5 C6 C1 119.7(2) . . ?
C5 C6 C7 122.1(2) . . ?
C6 C7 C8 115.28(19) . . ?
C6 C7 C13 116.3(2) . . ?
C6 C7 C14 123.5(2) . . ?
C13 C7 C8 105.37(19) . . ?
C14 C7 C8 119.9(2) . . ?
C14 C7 C13 59.37(17) . . ?
O1 C8 C7 114.05(17) . . ?
O1 C8 C9 113.78(17) . . ?
O1 C8 C15 103.96(17) . . ?
C9 C8 C7 102.22(18) . . ?
C15 C8 C7 119.20(19) . . ?
C15 C8 C9 103.49(18) . . ?
C8 C9 C12 100.46(18) . . ?
C10 C9 C8 112.15(18) . . ?
C10 C9 C12 111.75(19) . . ?
C10 C9 C16 113.95(19) . . ?
C16 C9 C8 103.09(18) . . ?
C16 C9 C12 114.29(19) . . ?
C11 C10 C9 126.7(2) . . ?
C11 C10 C17 117.4(2) . . ?
C17 C10 C9 115.9(2) . . ?
C1 C11 H11 112.4 . . ?
C10 C11 C1 135.2(2) . . ?
C10 C11 H11 112.4 . . ?
C9 C12 H12A 111.2 . . ?
C9 C12 H12B 111.2 . . ?
H12A C12 H12B 109.1 . . ?
C13 C12 C9 102.73(18) . . ?
C13 C12 H12A 111.2 . . ?
C13 C12 H12B 111.2 . . ?
C7 C13 C12 107.49(19) . . ?
C7 C13 H13 116.8 . . ?
C12 C13 H13 116.8 . . ?
C14 C13 C7 60.18(17) . . ?
C14 C13 C12 123.8(2) . . ?
C14 C13 H13 116.8 . . ?
C7 C14 H14A 117.7 . . ?
C7 C14 H14B 117.7 . . ?
C13 C14 C7 60.45(16) . . ?
C13 C14 H14A 117.7 . . ?
C13 C14 H14B 117.7 . . ?
H14A C14 H14B 114.8 . . ?
N1 C15 C8 103.35(18) . . ?
N1 C15 H15A 111.1 . . ?
N1 C15 H15B 111.1 . . ?
C8 C15 H15A 111.1 . . ?
C8 C15 H15B 111.1 . . ?
H15A C15 H15B 109.1 . . ?
N1 C16 C9 102.15(18) . . ?
N1 C16 H16A 111.3 . . ?
N1 C16 H16B 111.3 . . ?
C9 C16 H16A 111.3 . . ?
C9 C16 H16B 111.3 . . ?
H16A C16 H16B 109.2 . . ?
C18 C17 C10 122.3(3) . . ?
C22 C17 C10 119.9(2) . . ?
C22 C17 C18 117.8(3) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 C17 121.4(3) . . ?
C19 C18 H18 119.3 . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.3(4) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 120.1 . . ?
C19 C20 C21 119.7(3) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.9(4) . . ?
C22 C21 H21 120.1 . . ?
C17 C22 C21 121.0(3) . . ?
C17 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C24 C23 S1 120.4(2) . . ?
C28 C23 S1 120.8(2) . . ?
C28 C23 C24 118.8(3) . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.0(3) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 119.1 . . ?
C26 C25 C24 121.7(3) . . ?
C26 C25 H25 119.1 . . ?
C25 C26 C29 121.2(3) . . ?
C27 C26 C25 117.3(3) . . ?
C27 C26 C29 121.5(3) . . ?
C26 C27 H27 119.1 . . ?
C26 C27 C28 121.9(3) . . ?
C28 C27 H27 119.1 . . ?
C23 C28 C27 120.3(3) . . ?
C23 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 N1 C15 C8 152.38(17) . . . . ?
S1 N1 C16 C9 -177.00(16) . . . . ?
S1 C23 C24 C25 178.6(2) . . . . ?
S1 C23 C28 C27 -178.2(3) . . . . ?
O1 C8 C9 C10 -49.6(2) . . . . ?
O1 C8 C9 C12 -168.44(16) . . . . ?
O1 C8 C9 C16 73.4(2) . . . . ?
O1 C8 C15 N1 -92.86(19) . . . . ?
O2 S1 N1 C15 23.9(2) . . . . ?
O2 S1 N1 C16 178.71(18) . . . . ?
O2 S1 C23 C24 -56.6(2) . . . . ?
O2 S1 C23 C28 122.9(3) . . . . ?
O3 S1 N1 C15 153.30(18) . . . . ?
O3 S1 N1 C16 -51.9(2) . . . . ?
O3 S1 C23 C24 173.5(2) . . . . ?
O3 S1 C23 C28 -7.0(3) . . . . ?
N1 S1 C23 C24 57.6(2) . . . . ?
N1 S1 C23 C28 -122.9(3) . . . . ?
C1 C2 C3 C4 1.0(4) . . . . ?
C1 C6 C7 C8 54.9(3) . . . . ?
C1 C6 C7 C13 -69.1(3) . . . . ?
C1 C6 C7 C14 -138.4(3) . . . . ?
C2 C1 C6 C5 0.1(4) . . . . ?
C2 C1 C6 C7 175.7(2) . . . . ?
C2 C1 C11 C10 175.4(3) . . . . ?
C2 C3 C4 C5 0.4(5) . . . . ?
C3 C4 C5 C6 -1.6(5) . . . . ?
C4 C5 C6 C1 1.3(4) . . . . ?
C4 C5 C6 C7 -174.1(3) . . . . ?
C5 C6 C7 C8 -129.6(3) . . . . ?
C5 C6 C7 C13 106.3(3) . . . . ?
C5 C6 C7 C14 37.1(4) . . . . ?
C6 C1 C2 C3 -1.2(4) . . . . ?
C6 C1 C11 C10 -7.4(4) . . . . ?
C6 C7 C8 O1 24.1(3) . . . . ?
C6 C7 C8 C9 -99.2(2) . . . . ?
C6 C7 C8 C15 147.6(2) . . . . ?
C6 C7 C13 C12 125.5(2) . . . . ?
C6 C7 C13 C14 -115.1(2) . . . . ?
C6 C7 C14 C13 103.0(3) . . . . ?
C7 C8 C9 C10 73.8(2) . . . . ?
C7 C8 C9 C12 -45.0(2) . . . . ?
C7 C8 C9 C16 -163.19(18) . . . . ?
C7 C8 C15 N1 138.8(2) . . . . ?
C8 C7 C13 C12 -3.5(3) . . . . ?
C8 C7 C13 C14 115.9(2) . . . . ?
C8 C7 C14 C13 -90.9(2) . . . . ?
C8 C9 C10 C11 -26.6(3) . . . . ?
C8 C9 C10 C17 153.1(2) . . . . ?
C8 C9 C12 C13 42.9(2) . . . . ?
C8 C9 C16 N1 35.4(2) . . . . ?
C9 C8 C15 N1 26.3(2) . . . . ?
C9 C10 C11 C1 -1.9(5) . . . . ?
C9 C10 C17 C18 56.5(3) . . . . ?
C9 C10 C17 C22 -123.8(3) . . . . ?
C9 C12 C13 C7 -24.6(2) . . . . ?
C9 C12 C13 C14 -90.0(3) . . . . ?
C10 C9 C12 C13 -76.2(2) . . . . ?
C10 C9 C16 N1 157.17(19) . . . . ?
C10 C17 C18 C19 178.7(3) . . . . ?
C10 C17 C22 C21 -179.9(3) . . . . ?
C11 C1 C2 C3 176.2(2) . . . . ?
C11 C1 C6 C5 -177.2(2) . . . . ?
C11 C1 C6 C7 -1.6(4) . . . . ?
C11 C10 C17 C18 -123.8(3) . . . . ?
C11 C10 C17 C22 56.0(3) . . . . ?
C12 C9 C10 C11 85.3(3) . . . . ?
C12 C9 C10 C17 -95.0(2) . . . . ?
C12 C9 C16 N1 -72.6(2) . . . . ?
C12 C13 C14 C7 91.9(2) . . . . ?
C13 C7 C8 O1 153.70(17) . . . . ?
C13 C7 C8 C9 30.4(2) . . . . ?
C13 C7 C8 C15 -82.8(3) . . . . ?
C14 C7 C8 O1 -143.1(2) . . . . ?
C14 C7 C8 C9 93.6(2) . . . . ?
C14 C7 C8 C15 -19.6(3) . . . . ?
C14 C7 C13 C12 -119.4(2) . . . . ?
C15 N1 C16 C9 -19.9(2) . . . . ?
C15 C8 C9 C10 -161.76(19) . . . . ?
C15 C8 C9 C12 79.4(2) . . . . ?
C15 C8 C9 C16 -38.8(2) . . . . ?
C16 N1 C15 C8 -4.1(3) . . . . ?
C16 C9 C10 C11 -143.2(2) . . . . ?
C16 C9 C10 C17 36.5(3) . . . . ?
C16 C9 C12 C13 152.5(2) . . . . ?
C17 C10 C11 C1 178.4(3) . . . . ?
C17 C18 C19 C20 1.3(5) . . . . ?
C18 C17 C22 C21 -0.1(4) . . . . ?
C18 C19 C20 C21 -0.2(6) . . . . ?
C19 C20 C21 C22 -1.0(6) . . . . ?
C20 C21 C22 C17 1.1(5) . . . . ?
C22 C17 C18 C19 -1.1(4) . . . . ?
C23 S1 N1 C15 -92.0(2) . . . . ?
C23 S1 N1 C16 62.8(2) . . . . ?
C23 C24 C25 C26 0.0(5) . . . . ?
C24 C23 C28 C27 1.3(5) . . . . ?
C24 C25 C26 C27 0.4(5) . . . . ?
C24 C25 C26 C29 178.8(3) . . . . ?
C25 C26 C27 C28 0.1(6) . . . . ?
C26 C27 C28 C23 -0.9(7) . . . . ?
C28 C23 C24 C25 -0.9(4) . . . . ?
C29 C26 C27 C28 -178.4(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_235
_database_code_depnum_ccdc_archive 'CCDC 2174041'
loop_
_audit_author_name
_audit_author_address
'Rao Weidong'
;Nanjing Forestry University
China
;
_audit_update_record             
;
2022-05-21 deposited with the CCDC.	2022-10-04 downloaded from the CCDC.
;
_audit_creation_date             2021-09-02
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.09.11 svn.r3730fd0d for OlexSys, GUI svn.r6159)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H29 N O3 S'
_chemical_formula_sum            'C31 H29 N O3 S'
_chemical_formula_weight         495.61
_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      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                   11.9025(7)
_cell_length_b                   17.1335(8)
_cell_length_c                   13.3176(9)
_cell_angle_alpha                90
_cell_angle_beta                 108.457(7)
_cell_angle_gamma                90
_cell_volume                     2576.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4847
_cell_measurement_temperature    179.99(10)
_cell_measurement_theta_max      27.6310
_cell_measurement_theta_min      2.3510
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.159
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65247
_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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12542
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.160
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      179.99(10)
_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    -27.00  35.00   1.00    4.50    --  -11.27  37.00 -60.00   62
  2  ω     19.00  62.00   1.00    4.50    --  -11.27  57.00 -60.00   43
  3  ω    -13.00  26.00   1.00    4.50    --  -11.27 -99.00 -90.00   39
  4  ω    -78.00  -2.00   1.00    4.50    --  -11.27 -37.00 -30.00   76
;
_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      0.0605410000
_diffrn_orient_matrix_UB_12      0.0099060000
_diffrn_orient_matrix_UB_13      0.0105903000
_diffrn_orient_matrix_UB_21      0.0052265000
_diffrn_orient_matrix_UB_22      0.0071788000
_diffrn_orient_matrix_UB_23      0.0537496000
_diffrn_orient_matrix_UB_31      0.0161818000
_diffrn_orient_matrix_UB_32      -0.0395035000
_diffrn_orient_matrix_UB_33      0.0124715000
_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                3678
_reflns_number_total             4542
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         4542
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0427
_refine_ls_restrained_S_all      1.024
_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)+(0.0453P)²+0.9196P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0996
_refine_ls_wR_factor_ref         0.1066
_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:
 C7(H7), C10(H10)
2.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C12(H12A,H12B), C13(H13A,H13B), C15(H15A,H15B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C16(H16), C17(H17), C18(H18), C20(H20),
 C21(H21), C22(H22), C23(H23), C24(H24), C26(H26), C27(H27), C29(H29), C30(H30)
2.d Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C)
;
_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 0.70587(4) 0.64608(3) 0.76587(4) 0.02839(15) Uani 1 1 d . . . . .
O1 O 0.67659(11) 0.45996(7) 0.47057(10) 0.0271(3) Uani 1 1 d . . . . .
O2 O 0.78812(11) 0.67773(8) 0.71865(12) 0.0368(4) Uani 1 1 d . . . . .
O3 O 0.74217(12) 0.63311(8) 0.87767(11) 0.0382(4) Uani 1 1 d . . . . .
N1 N 0.66336(13) 0.56128(8) 0.71009(12) 0.0259(4) Uani 1 1 d . . . . .
C1 C 0.85127(18) 0.38648(11) 0.48585(17) 0.0324(5) Uani 1 1 d . . . . .
C2 C 0.9118(2) 0.35711(12) 0.41977(19) 0.0431(6) Uani 1 1 d . . . . .
H2 H 0.871180 0.330522 0.358059 0.052 Uiso 1 1 calc R U . . .
C3 C 1.0331(2) 0.36809(13) 0.4473(2) 0.0522(7) Uani 1 1 d . . . . .
H3 H 1.074479 0.348282 0.404274 0.063 Uiso 1 1 calc R U . . .
C4 C 1.0928(2) 0.40841(13) 0.5386(2) 0.0483(6) Uani 1 1 d . . . . .
H4 H 1.173977 0.416402 0.555705 0.058 Uiso 1 1 calc R U . . .
C5 C 1.03372(18) 0.43675(12) 0.60409(19) 0.0389(5) Uani 1 1 d . . . . .
H5 H 1.074969 0.463289 0.665641 0.047 Uiso 1 1 calc R U . . .
C6 C 0.91259(17) 0.42583(11) 0.57859(16) 0.0297(5) Uani 1 1 d . . . . .
C7 C 0.83884(16) 0.45534(10) 0.64132(15) 0.0269(4) Uani 1 1 d . . . . .
H7 H 0.879268 0.485662 0.704898 0.032 Uiso 1 1 calc R U . . .
C8 C 0.73194(15) 0.40624(10) 0.64430(15) 0.0247(4) Uani 1 1 d . . . . .
C9 C 0.69944(17) 0.34175(10) 0.56289(15) 0.0285(4) Uani 1 1 d . . . . .
H9A H 0.617235 0.326386 0.547205 0.034 Uiso 1 1 calc R U . . .
H9B H 0.749740 0.296397 0.586169 0.034 Uiso 1 1 calc R U . . .
C10 C 0.72128(17) 0.38065(10) 0.46747(16) 0.0296(4) Uani 1 1 d . . . . .
H10 H 0.679973 0.353833 0.401025 0.036 Uiso 1 1 calc R U . . .
C11 C 0.71227(15) 0.47934(10) 0.57982(14) 0.0239(4) Uani 1 1 d . . . . .
C12 C 0.65090(16) 0.55225(10) 0.59737(15) 0.0261(4) Uani 1 1 d . . . . .
H12A H 0.684960 0.597195 0.573433 0.031 Uiso 1 1 calc R U . . .
H12B H 0.567584 0.549628 0.556357 0.031 Uiso 1 1 calc R U . . .
C13 C 0.57486(17) 0.51862(10) 0.74627(16) 0.0284(4) Uani 1 1 d . . . . .
H13A H 0.496355 0.538407 0.708979 0.034 Uiso 1 1 calc R U . . .
H13B H 0.590385 0.528006 0.821273 0.034 Uiso 1 1 calc R U . . .
C14 C 0.57811(16) 0.43204(10) 0.72723(15) 0.0258(4) Uani 1 1 d . . . . .
C15 C 0.69953(16) 0.39847(10) 0.74555(15) 0.0264(4) Uani 1 1 d . . . . .
H15A H 0.700437 0.343925 0.765306 0.032 Uiso 1 1 calc R U . . .
H15B H 0.756764 0.426197 0.802707 0.032 Uiso 1 1 calc R U . . .
C16 C 0.47662(17) 0.39199(11) 0.69085(15) 0.0286(4) Uani 1 1 d . . . . .
H16 H 0.406826 0.420420 0.677224 0.034 Uiso 1 1 calc R U . . .
C17 C 0.46464(17) 0.30871(10) 0.67055(16) 0.0293(4) Uani 1 1 d . . . . .
H17 H 0.531934 0.277592 0.694032 0.035 Uiso 1 1 calc R U . . .
C18 C 0.36145(17) 0.27479(11) 0.61972(16) 0.0324(5) Uani 1 1 d . . . . .
H18 H 0.295737 0.307506 0.600319 0.039 Uiso 1 1 calc R U . . .
C19 C 0.33859(18) 0.19272(11) 0.59065(16) 0.0339(5) Uani 1 1 d . . . . .
C20 C 0.2233(2) 0.16980(14) 0.53412(17) 0.0445(6) Uani 1 1 d . . . . .
H20 H 0.162984 0.206741 0.516405 0.053 Uiso 1 1 calc R U . . .
C21 C 0.1979(3) 0.09320(16) 0.5043(2) 0.0617(8) Uani 1 1 d . . . . .
H21 H 0.120439 0.078501 0.467929 0.074 Uiso 1 1 calc R U . . .
C22 C 0.2868(3) 0.03847(15) 0.5281(2) 0.0721(9) Uani 1 1 d . . . . .
H22 H 0.269668 -0.013090 0.506911 0.087 Uiso 1 1 calc R U . . .
C23 C 0.4012(3) 0.05992(14) 0.5832(2) 0.0705(9) Uani 1 1 d . . . . .
H23 H 0.461374 0.022870 0.599101 0.085 Uiso 1 1 calc R U . . .
C24 C 0.4266(2) 0.13628(12) 0.6150(2) 0.0508(6) Uani 1 1 d . . . . .
H24 H 0.503837 0.150122 0.653299 0.061 Uiso 1 1 calc R U . . .
C25 C 0.58037(16) 0.70744(10) 0.73355(15) 0.0262(4) Uani 1 1 d . . . . .
C26 C 0.50852(18) 0.70772(11) 0.79769(16) 0.0327(5) Uani 1 1 d . . . . .
H26 H 0.528247 0.677812 0.859100 0.039 Uiso 1 1 calc R U . . .
C27 C 0.40726(19) 0.75302(11) 0.76919(16) 0.0353(5) Uani 1 1 d . . . . .
H27 H 0.358989 0.753186 0.812112 0.042 Uiso 1 1 calc R U . . .
C28 C 0.37588(18) 0.79821(11) 0.67818(16) 0.0317(5) Uani 1 1 d . . . . .
C29 C 0.45068(18) 0.79853(11) 0.61686(16) 0.0329(5) Uani 1 1 d . . . . .
H29 H 0.432265 0.829711 0.556654 0.039 Uiso 1 1 calc R U . . .
C30 C 0.55231(17) 0.75333(11) 0.64349(15) 0.0302(4) Uani 1 1 d . . . . .
H30 H 0.601296 0.753818 0.601212 0.036 Uiso 1 1 calc R U . . .
C31 C 0.2629(2) 0.84480(13) 0.64687(19) 0.0453(6) Uani 1 1 d . . . . .
H31A H 0.280708 0.898587 0.665345 0.068 Uiso 1 1 calc R U . . .
H31B H 0.211134 0.825040 0.683404 0.068 Uiso 1 1 calc R U . . .
H31C H 0.224913 0.840503 0.571871 0.068 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 O2 1.4276(14) . ?
S1 O3 1.4303(14) . ?
S1 N1 1.6373(15) . ?
S1 C25 1.7647(19) . ?
O1 C10 1.465(2) . ?
O1 C11 1.420(2) . ?
N1 C12 1.469(2) . ?
N1 C13 1.482(2) . ?
C1 C2 1.396(3) . ?
C1 C6 1.394(3) . ?
C1 C10 1.491(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.385(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.383(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.371(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.385(3) . ?
C6 C7 1.479(3) . ?
C7 H7 0.9800 . ?
C7 C8 1.536(2) . ?
C7 C11 1.526(2) . ?
C8 C9 1.510(3) . ?
C8 C11 1.495(2) . ?
C8 C15 1.521(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.528(3) . ?
C10 H10 0.9800 . ?
C11 C12 1.502(2) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.507(2) . ?
C14 C15 1.502(2) . ?
C14 C16 1.339(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16 0.9300 . ?
C16 C17 1.451(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.333(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.461(3) . ?
C19 C20 1.396(3) . ?
C19 C24 1.386(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.377(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.374(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.377(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.379(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.387(3) . ?
C25 C30 1.384(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.382(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.386(3) . ?
C28 C29 1.386(3) . ?
C28 C31 1.504(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.385(3) . ?
C30 H30 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 S1 O3 119.62(9) . . ?
O2 S1 N1 107.08(8) . . ?
O2 S1 C25 108.17(9) . . ?
O3 S1 N1 106.42(8) . . ?
O3 S1 C25 107.45(9) . . ?
N1 S1 C25 107.57(8) . . ?
C11 O1 C10 104.61(13) . . ?
C12 N1 S1 118.28(12) . . ?
C12 N1 C13 115.34(14) . . ?
C13 N1 S1 116.06(12) . . ?
C2 C1 C10 126.0(2) . . ?
C6 C1 C2 120.2(2) . . ?
C6 C1 C10 113.77(17) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.1(2) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.2(2) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.8(2) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.0(2) . . ?
C6 C5 H5 120.0 . . ?
C1 C6 C7 115.33(17) . . ?
C5 C6 C1 119.68(19) . . ?
C5 C6 C7 124.96(19) . . ?
C6 C7 H7 116.9 . . ?
C6 C7 C8 118.16(16) . . ?
C6 C7 C11 116.77(16) . . ?
C8 C7 H7 116.9 . . ?
C11 C7 H7 116.9 . . ?
C11 C7 C8 58.43(11) . . ?
C9 C8 C7 114.08(15) . . ?
C9 C8 C15 119.55(15) . . ?
C11 C8 C7 60.44(11) . . ?
C11 C8 C9 104.04(15) . . ?
C11 C8 C15 123.03(15) . . ?
C15 C8 C7 121.02(16) . . ?
C8 C9 H9A 111.4 . . ?
C8 C9 H9B 111.4 . . ?
C8 C9 C10 101.87(14) . . ?
H9A C9 H9B 109.3 . . ?
C10 C9 H9A 111.4 . . ?
C10 C9 H9B 111.4 . . ?
O1 C10 C1 107.48(15) . . ?
O1 C10 C9 102.84(14) . . ?
O1 C10 H10 112.2 . . ?
C1 C10 C9 109.48(16) . . ?
C1 C10 H10 112.2 . . ?
C9 C10 H10 112.2 . . ?
O1 C11 C7 114.28(15) . . ?
O1 C11 C8 109.54(14) . . ?
O1 C11 C12 110.58(15) . . ?
C8 C11 C7 61.14(12) . . ?
C8 C11 C12 127.07(16) . . ?
C12 C11 C7 125.92(16) . . ?
N1 C12 C11 110.48(15) . . ?
N1 C12 H12A 109.6 . . ?
N1 C12 H12B 109.6 . . ?
C11 C12 H12A 109.6 . . ?
C11 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
N1 C13 H13A 109.2 . . ?
N1 C13 H13B 109.2 . . ?
N1 C13 C14 111.83(15) . . ?
H13A C13 H13B 107.9 . . ?
C14 C13 H13A 109.2 . . ?
C14 C13 H13B 109.2 . . ?
C15 C14 C13 115.09(15) . . ?
C16 C14 C13 119.79(17) . . ?
C16 C14 C15 125.01(17) . . ?
C8 C15 H15A 109.9 . . ?
C8 C15 H15B 109.9 . . ?
C14 C15 C8 108.88(15) . . ?
C14 C15 H15A 109.9 . . ?
C14 C15 H15B 109.9 . . ?
H15A C15 H15B 108.3 . . ?
C14 C16 H16 116.7 . . ?
C14 C16 C17 126.54(18) . . ?
C17 C16 H16 116.7 . . ?
C16 C17 H17 118.5 . . ?
C18 C17 C16 122.93(18) . . ?
C18 C17 H17 118.5 . . ?
C17 C18 H18 115.9 . . ?
C17 C18 C19 128.20(19) . . ?
C19 C18 H18 115.9 . . ?
C20 C19 C18 118.8(2) . . ?
C24 C19 C18 123.07(19) . . ?
C24 C19 C20 118.1(2) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.8(2) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.1(3) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.0(2) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.0(3) . . ?
C24 C23 H23 120.0 . . ?
C19 C24 H24 119.5 . . ?
C23 C24 C19 120.9(2) . . ?
C23 C24 H24 119.5 . . ?
C26 C25 S1 119.42(14) . . ?
C30 C25 S1 120.22(15) . . ?
C30 C25 C26 120.34(18) . . ?
C25 C26 H26 120.4 . . ?
C27 C26 C25 119.15(18) . . ?
C27 C26 H26 120.4 . . ?
C26 C27 H27 119.2 . . ?
C26 C27 C28 121.61(19) . . ?
C28 C27 H27 119.2 . . ?
C27 C28 C31 120.57(19) . . ?
C29 C28 C27 118.17(18) . . ?
C29 C28 C31 121.26(19) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 C28 121.26(19) . . ?
C30 C29 H29 119.4 . . ?
C25 C30 C29 119.44(18) . . ?
C25 C30 H30 120.3 . . ?
C29 C30 H30 120.3 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 N1 C12 C11 131.54(13) . . . . ?
S1 N1 C13 C14 -156.62(13) . . . . ?
S1 C25 C26 C27 -176.89(15) . . . . ?
S1 C25 C30 C29 177.19(14) . . . . ?
O1 C11 C12 N1 165.56(13) . . . . ?
O2 S1 N1 C12 -35.20(15) . . . . ?
O2 S1 N1 C13 -178.74(13) . . . . ?
O2 S1 C25 C26 -156.57(15) . . . . ?
O2 S1 C25 C30 25.07(17) . . . . ?
O3 S1 N1 C12 -164.22(13) . . . . ?
O3 S1 N1 C13 52.25(15) . . . . ?
O3 S1 C25 C26 -26.14(17) . . . . ?
O3 S1 C25 C30 155.50(15) . . . . ?
N1 S1 C25 C26 88.08(16) . . . . ?
N1 S1 C25 C30 -90.28(16) . . . . ?
N1 C13 C14 C15 38.0(2) . . . . ?
N1 C13 C14 C16 -138.40(18) . . . . ?
C1 C2 C3 C4 -0.7(3) . . . . ?
C1 C6 C7 C8 35.4(2) . . . . ?
C1 C6 C7 C11 -31.3(2) . . . . ?
C2 C1 C6 C5 1.0(3) . . . . ?
C2 C1 C6 C7 179.10(17) . . . . ?
C2 C1 C10 O1 -124.8(2) . . . . ?
C2 C1 C10 C9 124.2(2) . . . . ?
C2 C3 C4 C5 1.3(3) . . . . ?
C3 C4 C5 C6 -0.7(3) . . . . ?
C4 C5 C6 C1 -0.5(3) . . . . ?
C4 C5 C6 C7 -178.35(18) . . . . ?
C5 C6 C7 C8 -146.63(18) . . . . ?
C5 C6 C7 C11 146.64(18) . . . . ?
C6 C1 C2 C3 -0.4(3) . . . . ?
C6 C1 C10 O1 54.9(2) . . . . ?
C6 C1 C10 C9 -56.1(2) . . . . ?
C6 C7 C8 C9 -12.7(2) . . . . ?
C6 C7 C8 C11 -105.71(18) . . . . ?
C6 C7 C8 C15 141.32(17) . . . . ?
C6 C7 C11 O1 8.3(2) . . . . ?
C6 C7 C11 C8 108.08(18) . . . . ?
C6 C7 C11 C12 -135.13(18) . . . . ?
C7 C8 C9 C10 -37.96(19) . . . . ?
C7 C8 C11 O1 107.61(16) . . . . ?
C7 C8 C11 C12 -115.0(2) . . . . ?
C7 C8 C15 C14 118.07(17) . . . . ?
C7 C11 C12 N1 -49.9(2) . . . . ?
C8 C7 C11 O1 -99.81(16) . . . . ?
C8 C7 C11 C12 116.8(2) . . . . ?
C8 C9 C10 O1 -39.90(17) . . . . ?
C8 C9 C10 C1 74.14(17) . . . . ?
C8 C11 C12 N1 28.6(2) . . . . ?
C9 C8 C11 O1 -2.37(18) . . . . ?
C9 C8 C11 C7 -109.98(16) . . . . ?
C9 C8 C11 C12 134.99(18) . . . . ?
C9 C8 C15 C14 -89.26(19) . . . . ?
C10 O1 C11 C7 43.07(18) . . . . ?
C10 O1 C11 C8 -23.24(17) . . . . ?
C10 O1 C11 C12 -167.97(14) . . . . ?
C10 C1 C2 C3 179.25(19) . . . . ?
C10 C1 C6 C5 -178.71(16) . . . . ?
C10 C1 C6 C7 -0.6(2) . . . . ?
C11 O1 C10 C1 -76.35(17) . . . . ?
C11 O1 C10 C9 39.14(17) . . . . ?
C11 C7 C8 C9 92.98(17) . . . . ?
C11 C7 C8 C15 -112.97(18) . . . . ?
C11 C8 C9 C10 25.60(17) . . . . ?
C11 C8 C15 C14 45.3(2) . . . . ?
C12 N1 C13 C14 58.8(2) . . . . ?
C13 N1 C12 C11 -84.67(18) . . . . ?
C13 C14 C15 C8 -86.85(19) . . . . ?
C13 C14 C16 C17 -178.68(18) . . . . ?
C14 C16 C17 C18 -169.7(2) . . . . ?
C15 C8 C9 C10 167.58(15) . . . . ?
C15 C8 C11 O1 -142.64(16) . . . . ?
C15 C8 C11 C7 109.75(19) . . . . ?
C15 C8 C11 C12 -5.3(3) . . . . ?
C15 C14 C16 C17 5.3(3) . . . . ?
C16 C14 C15 C8 89.4(2) . . . . ?
C16 C17 C18 C19 177.23(19) . . . . ?
C17 C18 C19 C20 -178.0(2) . . . . ?
C17 C18 C19 C24 0.9(4) . . . . ?
C18 C19 C20 C21 179.4(2) . . . . ?
C18 C19 C24 C23 -178.2(2) . . . . ?
C19 C20 C21 C22 -1.4(4) . . . . ?
C20 C19 C24 C23 0.7(4) . . . . ?
C20 C21 C22 C23 1.0(4) . . . . ?
C21 C22 C23 C24 0.2(4) . . . . ?
C22 C23 C24 C19 -1.1(4) . . . . ?
C24 C19 C20 C21 0.5(3) . . . . ?
C25 S1 N1 C12 80.86(14) . . . . ?
C25 S1 N1 C13 -62.67(15) . . . . ?
C25 C26 C27 C28 -0.1(3) . . . . ?
C26 C25 C30 C29 -1.2(3) . . . . ?
C26 C27 C28 C29 -1.6(3) . . . . ?
C26 C27 C28 C31 177.82(19) . . . . ?
C27 C28 C29 C30 1.9(3) . . . . ?
C28 C29 C30 C25 -0.6(3) . . . . ?
C30 C25 C26 C27 1.5(3) . . . . ?
C31 C28 C29 C30 -177.49(18) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 89.1 1.8 ?
2 0.500 0.500 1.000 89.1 1.8 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.575
_oxdiff_exptl_absorpt_empirical_full_min 0.626
####################################################################### 
# 
# 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_544
_database_code_depnum_ccdc_archive 'CCDC 2174043'
loop_
_audit_author_name
_audit_author_address
'Rao Weidong'
;Nanjing Forestry University
China
;
_audit_update_record             
;
2022-05-21 deposited with the CCDC.	2022-10-04 downloaded from the CCDC.
;
_audit_creation_date             2022-05-19
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H32 Br N O4 S'
_chemical_formula_sum            'C31 H32 Br N O4 S'
_chemical_formula_weight         594.54
_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'
Br Br -0.6763 1.2805 '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           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   15.7774(2)
_cell_length_b                   10.1799(2)
_cell_length_c                   41.4812(7)
_cell_angle_alpha                90
_cell_angle_beta                 97.329(2)
_cell_angle_gamma                90
_cell_volume                     6607.96(19)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7467
_cell_measurement_temperature    170.01(19)
_cell_measurement_theta_max      74.0940
_cell_measurement_theta_min      3.1340
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.538
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.28190
_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    1.195
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2464
_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  0.0299
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            13010
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.273
_diffrn_reflns_theta_min         4.298
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.01(19)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -34.00  72.00   1.00    1.00    --   40.73 -77.00 -60.00  106
  2  ω     63.00 140.00   1.00    1.60    --  108.20 -77.00  30.00   77
  3  ω    136.00 164.00   1.00    1.60    --  108.20  45.00  90.00   28
  4  ω    136.00 175.00   1.00    1.60    --  108.20 125.00 150.00   39
  5  ω     94.00 173.00   1.00    1.60    --  108.20 125.00   0.00   79
  6  ω     85.00 177.00   1.00    1.60    --  108.20  45.00-180.00   92
  7  ω     79.00 119.00   1.00    1.60    --  108.20  61.00  60.00   40
  8  ω     36.00 118.00   1.00    1.60    --  108.20-125.00   0.00   82
  9  ω    -27.00   8.00   1.00    1.00    --  -40.73  38.00-150.00   35
 10  ω    -59.00 -33.00   1.00    1.00    --  -40.73  38.00-150.00   26
 11  ω    -64.00  31.00   1.00    1.00    --  -40.73  38.00 120.00   95
;
_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      -0.0071601000
_diffrn_orient_matrix_UB_12      0.1360143000
_diffrn_orient_matrix_UB_13      -0.0164449000
_diffrn_orient_matrix_UB_21      0.0275561500
_diffrn_orient_matrix_UB_22      -0.0600713500
_diffrn_orient_matrix_UB_23      -0.0311088500
_diffrn_orient_matrix_UB_31      -0.0942245500
_diffrn_orient_matrix_UB_32      -0.0281459500
_diffrn_orient_matrix_UB_33      -0.0128406500
_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                5850
_reflns_number_total             6548
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         6548
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0380
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0653P)²+0.8160P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1048
_refine_ls_wR_factor_ref         0.1085
_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:
 C2(H2), C3(H3), C9(H9)
2.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C20(H20A,H20B)
2.c Aromatic/amide H refined with riding coordinates:
 C14(H14), C15(H15), C17(H17), C18(H18), C22(H22), C23(H23), C24(H24),
 C25(H25), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32)
2.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C21(H21A,H21B,H21C)
;
_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
Br1 Br 0.51493(2) 0.45709(2) 0.26226(2) 0.03502(9) Uani 1 1 d . . . . .
S1 S 0.47810(3) 0.52260(5) 0.42019(2) 0.03071(12) Uani 1 1 d . . . . .
O1 O 0.70844(8) 0.70817(12) 0.38155(3) 0.0247(3) Uani 1 1 d . . . . .
O2 O 0.57629(8) 0.87200(13) 0.33359(3) 0.0288(3) Uani 1 1 d . . . . .
O3 O 0.40765(9) 0.61181(18) 0.41515(4) 0.0411(4) Uani 1 1 d . . . . .
O4 O 0.46394(10) 0.38406(16) 0.42054(4) 0.0406(4) Uani 1 1 d . . . . .
N1 N 0.53601(11) 0.54848(15) 0.39085(4) 0.0282(3) Uani 1 1 d . . . . .
C1 C 0.78003(11) 0.72596(17) 0.33483(4) 0.0245(4) Uani 1 1 d . . . . .
C2 C 0.77457(11) 0.64941(18) 0.36534(4) 0.0247(4) Uani 1 1 d . . . . .
H2 H 0.829328 0.653483 0.379420 0.030 Uiso 1 1 calc R U . . .
C3 C 0.74467(11) 0.50422(18) 0.36105(4) 0.0237(3) Uani 1 1 d . . . . .
H3 H 0.761192 0.463275 0.382303 0.028 Uiso 1 1 calc R U . . .
C4 C 0.70421(11) 0.77375(16) 0.31756(4) 0.0223(3) Uani 1 1 d . . . . .
C5 C 0.61849(11) 0.74919(17) 0.32982(4) 0.0222(3) Uani 1 1 d . . . . .
C6 C 0.63070(11) 0.66918(17) 0.36189(4) 0.0221(3) Uani 1 1 d . . . . .
C7 C 0.64454(11) 0.51836(17) 0.35804(4) 0.0228(3) Uani 1 1 d . . . . .
C8 C 0.59198(12) 0.45628(17) 0.32823(4) 0.0241(4) Uani 1 1 d . . . . .
H8A H 0.616703 0.371907 0.323851 0.029 Uiso 1 1 calc R U . . .
H8B H 0.534217 0.440883 0.333025 0.029 Uiso 1 1 calc R U . . .
C9 C 0.58869(11) 0.54158(17) 0.29825(4) 0.0240(4) Uani 1 1 d . . . . .
H9 H 0.646545 0.549340 0.292209 0.029 Uiso 1 1 calc R U . . .
C10 C 0.55562(11) 0.67790(18) 0.30438(4) 0.0254(4) Uani 1 1 d . . . . .
H10A H 0.500236 0.671366 0.312075 0.030 Uiso 1 1 calc R U . . .
H10B H 0.548719 0.727603 0.284268 0.030 Uiso 1 1 calc R U . . .
C11 C 0.55618(12) 0.68496(19) 0.38218(5) 0.0286(4) Uani 1 1 d . . . . .
H11A H 0.573212 0.737095 0.401500 0.034 Uiso 1 1 calc R U . . .
H11B H 0.507423 0.726337 0.369555 0.034 Uiso 1 1 calc R U . . .
C12 C 0.61151(13) 0.46605(18) 0.38891(5) 0.0277(4) Uani 1 1 d . . . . .
H12A H 0.596190 0.373911 0.386721 0.033 Uiso 1 1 calc R U . . .
H12B H 0.653639 0.477518 0.407874 0.033 Uiso 1 1 calc R U . . .
C13 C 0.54061(12) 0.5661(2) 0.45694(5) 0.0303(4) Uani 1 1 d . . . . .
C14 C 0.54182(13) 0.6950(2) 0.46768(5) 0.0370(4) Uani 1 1 d . . . . .
H14 H 0.508228 0.758449 0.456090 0.044 Uiso 1 1 calc R U . . .
C15 C 0.59420(14) 0.7279(3) 0.49615(5) 0.0419(5) Uani 1 1 d . . . . .
H15 H 0.595089 0.814228 0.503505 0.050 Uiso 1 1 calc R U . . .
C16 C 0.64492(13) 0.6352(3) 0.51373(5) 0.0422(5) Uani 1 1 d . . . . .
C17 C 0.64037(14) 0.5062(3) 0.50302(5) 0.0424(5) Uani 1 1 d . . . . .
H17 H 0.672224 0.442147 0.515100 0.051 Uiso 1 1 calc R U . . .
C18 C 0.58923(14) 0.4706(2) 0.47460(5) 0.0365(5) Uani 1 1 d . . . . .
H18 H 0.587573 0.383844 0.467497 0.044 Uiso 1 1 calc R U . . .
C19 C 0.70322(15) 0.6726(4) 0.54402(6) 0.0608(8) Uani 1 1 d . . . . .
H19A H 0.749751 0.724467 0.538180 0.091 Uiso 1 1 calc R U . . .
H19B H 0.725261 0.594529 0.555048 0.091 Uiso 1 1 calc R U . . .
H19C H 0.671755 0.722665 0.558109 0.091 Uiso 1 1 calc R U . . .
C20 C 0.62183(15) 0.96634(19) 0.35478(6) 0.0361(5) Uani 1 1 d . . . . .
H20A H 0.679702 0.976279 0.349578 0.043 Uiso 1 1 calc R U . . .
H20B H 0.624474 0.938029 0.377213 0.043 Uiso 1 1 calc R U . . .
C21 C 0.5747(2) 1.0933(2) 0.34994(8) 0.0637(8) Uani 1 1 d . . . . .
H21A H 0.577155 1.124412 0.328224 0.095 Uiso 1 1 calc R U . . .
H21B H 0.600568 1.156921 0.365229 0.095 Uiso 1 1 calc R U . . .
H21C H 0.516200 1.080363 0.353242 0.095 Uiso 1 1 calc R U . . .
C22 C 0.70855(12) 0.84813(18) 0.28960(5) 0.0291(4) Uani 1 1 d . . . . .
H22 H 0.658635 0.880834 0.278028 0.035 Uiso 1 1 calc R U . . .
C23 C 0.78649(14) 0.8738(2) 0.27890(5) 0.0336(4) Uani 1 1 d . . . . .
H23 H 0.788447 0.922199 0.259999 0.040 Uiso 1 1 calc R U . . .
C24 C 0.86176(13) 0.8276(2) 0.29619(5) 0.0355(4) Uani 1 1 d . . . . .
H24 H 0.914117 0.845647 0.289090 0.043 Uiso 1 1 calc R U . . .
C25 C 0.85801(12) 0.75432(19) 0.32415(5) 0.0308(4) Uani 1 1 d . . . . .
H25 H 0.908280 0.723786 0.335910 0.037 Uiso 1 1 calc R U . . .
C27 C 0.77896(11) 0.41332(19) 0.33688(5) 0.0257(4) Uani 1 1 d . . . . .
C28 C 0.79226(13) 0.2823(2) 0.34640(5) 0.0338(4) Uani 1 1 d . . . . .
H28 H 0.784169 0.257774 0.367388 0.041 Uiso 1 1 calc R U . . .
C29 C 0.81721(15) 0.1878(2) 0.32538(6) 0.0414(5) Uani 1 1 d . . . . .
H29 H 0.825232 0.101326 0.332319 0.050 Uiso 1 1 calc R U . . .
C30 C 0.83010(13) 0.2221(2) 0.29420(6) 0.0382(5) Uani 1 1 d . . . . .
H30 H 0.845873 0.158828 0.279934 0.046 Uiso 1 1 calc R U . . .
C31 C 0.81939(12) 0.3512(2) 0.28440(5) 0.0334(4) Uani 1 1 d . . . . .
H31 H 0.828928 0.374999 0.263517 0.040 Uiso 1 1 calc R U . . .
C32 C 0.79444(12) 0.44614(18) 0.30542(5) 0.0276(4) Uani 1 1 d . . . . .
H32 H 0.787957 0.532784 0.298436 0.033 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
Br1 C9 1.9696(17) . ?
S1 O3 1.4300(17) . ?
S1 O4 1.4282(17) . ?
S1 N1 1.6338(17) . ?
S1 C13 1.7631(19) . ?
O1 C2 1.441(2) . ?
O1 C6 1.439(2) . ?
O2 C5 1.434(2) . ?
O2 C20 1.432(2) . ?
N1 C11 1.480(2) . ?
N1 C12 1.468(3) . ?
C1 C2 1.498(2) . ?
C1 C4 1.401(2) . ?
C1 C25 1.390(3) . ?
C2 H2 0.9800 . ?
C2 C3 1.555(2) . ?
C3 H3 0.9800 . ?
C3 C7 1.575(2) . ?
C3 C27 1.514(3) . ?
C4 C5 1.525(2) . ?
C4 C22 1.394(3) . ?
C5 C6 1.551(2) . ?
C5 C10 1.535(2) . ?
C6 C7 1.562(2) . ?
C6 C11 1.539(2) . ?
C7 C8 1.534(2) . ?
C7 C12 1.538(2) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.512(2) . ?
C9 H9 0.9800 . ?
C9 C10 1.515(2) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.385(3) . ?
C13 C18 1.388(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.393(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.383(4) . ?
C16 C17 1.385(4) . ?
C16 C19 1.508(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.389(3) . ?
C18 H18 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.492(3) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22 0.9300 . ?
C22 C23 1.384(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.389(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.387(3) . ?
C25 H25 0.9300 . ?
C27 C28 1.399(3) . ?
C27 C32 1.398(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.388(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.379(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.379(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.392(3) . ?
C32 H32 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 106.65(9) . . ?
O3 S1 C13 107.79(10) . . ?
O4 S1 O3 120.60(10) . . ?
O4 S1 N1 105.65(9) . . ?
O4 S1 C13 108.08(10) . . ?
N1 S1 C13 107.41(9) . . ?
C6 O1 C2 103.68(12) . . ?
C20 O2 C5 116.61(13) . . ?
C11 N1 S1 119.37(13) . . ?
C12 N1 S1 118.92(13) . . ?
C12 N1 C11 108.79(15) . . ?
C4 C1 C2 118.38(16) . . ?
C25 C1 C2 121.72(16) . . ?
C25 C1 C4 119.85(17) . . ?
O1 C2 C1 107.54(14) . . ?
O1 C2 H2 109.9 . . ?
O1 C2 C3 102.76(14) . . ?
C1 C2 H2 109.9 . . ?
C1 C2 C3 116.55(14) . . ?
C3 C2 H2 109.9 . . ?
C2 C3 H3 105.0 . . ?
C2 C3 C7 102.05(13) . . ?
C7 C3 H3 105.0 . . ?
C27 C3 C2 121.87(15) . . ?
C27 C3 H3 105.0 . . ?
C27 C3 C7 116.29(14) . . ?
C1 C4 C5 120.56(15) . . ?
C22 C4 C1 118.99(17) . . ?
C22 C4 C5 120.41(16) . . ?
O2 C5 C4 109.71(14) . . ?
O2 C5 C6 111.89(14) . . ?
O2 C5 C10 102.64(13) . . ?
C4 C5 C6 110.72(13) . . ?
C4 C5 C10 111.77(14) . . ?
C10 C5 C6 109.87(14) . . ?
O1 C6 C5 110.17(13) . . ?
O1 C6 C7 102.06(13) . . ?
O1 C6 C11 108.45(14) . . ?
C5 C6 C7 115.61(14) . . ?
C11 C6 C5 113.22(14) . . ?
C11 C6 C7 106.57(14) . . ?
C6 C7 C3 103.51(14) . . ?
C8 C7 C3 117.37(15) . . ?
C8 C7 C6 114.78(14) . . ?
C8 C7 C12 108.82(15) . . ?
C12 C7 C3 110.20(14) . . ?
C12 C7 C6 100.86(14) . . ?
C7 C8 H8A 109.1 . . ?
C7 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
C9 C8 C7 112.61(14) . . ?
C9 C8 H8A 109.1 . . ?
C9 C8 H8B 109.1 . . ?
Br1 C9 H9 108.7 . . ?
C8 C9 Br1 109.12(12) . . ?
C8 C9 H9 108.7 . . ?
C8 C9 C10 111.35(15) . . ?
C10 C9 Br1 110.15(12) . . ?
C10 C9 H9 108.7 . . ?
C5 C10 H10A 109.7 . . ?
C5 C10 H10B 109.7 . . ?
C9 C10 C5 110.01(14) . . ?
C9 C10 H10A 109.7 . . ?
C9 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
N1 C11 C6 103.76(14) . . ?
N1 C11 H11A 111.0 . . ?
N1 C11 H11B 111.0 . . ?
C6 C11 H11A 111.0 . . ?
C6 C11 H11B 111.0 . . ?
H11A C11 H11B 109.0 . . ?
N1 C12 C7 102.20(14) . . ?
N1 C12 H12A 111.3 . . ?
N1 C12 H12B 111.3 . . ?
C7 C12 H12A 111.3 . . ?
C7 C12 H12B 111.3 . . ?
H12A C12 H12B 109.2 . . ?
C14 C13 S1 119.97(16) . . ?
C14 C13 C18 120.65(19) . . ?
C18 C13 S1 119.38(17) . . ?
C13 C14 H14 120.6 . . ?
C13 C14 C15 118.9(2) . . ?
C15 C14 H14 120.6 . . ?
C14 C15 H15 119.2 . . ?
C16 C15 C14 121.6(2) . . ?
C16 C15 H15 119.2 . . ?
C15 C16 C17 118.3(2) . . ?
C15 C16 C19 121.2(3) . . ?
C17 C16 C19 120.5(2) . . ?
C16 C17 H17 119.3 . . ?
C16 C17 C18 121.4(2) . . ?
C18 C17 H17 119.3 . . ?
C13 C18 C17 119.1(2) . . ?
C13 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O2 C20 H20A 110.3 . . ?
O2 C20 H20B 110.3 . . ?
O2 C20 C21 107.24(19) . . ?
H20A C20 H20B 108.5 . . ?
C21 C20 H20A 110.3 . . ?
C21 C20 H20B 110.3 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C4 C22 H22 119.7 . . ?
C23 C22 C4 120.60(18) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.45(18) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 120.4 . . ?
C25 C24 C23 119.28(18) . . ?
C25 C24 H24 120.4 . . ?
C1 C25 H25 119.6 . . ?
C24 C25 C1 120.81(18) . . ?
C24 C25 H25 119.6 . . ?
C28 C27 C3 116.69(17) . . ?
C32 C27 C3 126.27(17) . . ?
C32 C27 C28 116.96(18) . . ?
C27 C28 H28 119.1 . . ?
C29 C28 C27 121.8(2) . . ?
C29 C28 H28 119.1 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 120.1(2) . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 120.3 . . ?
C31 C30 C29 119.4(2) . . ?
C31 C30 H30 120.3 . . ?
C30 C31 H31 119.7 . . ?
C30 C31 C32 120.7(2) . . ?
C32 C31 H31 119.7 . . ?
C27 C32 H32 119.5 . . ?
C31 C32 C27 121.05(18) . . ?
C31 C32 H32 119.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Br1 C9 C10 C5 -173.80(12) . . . . ?
S1 N1 C11 C6 163.76(12) . . . . ?
S1 N1 C12 C7 178.06(12) . . . . ?
S1 C13 C14 C15 -177.59(16) . . . . ?
S1 C13 C18 C17 178.05(16) . . . . ?
O1 C2 C3 C7 30.09(15) . . . . ?
O1 C2 C3 C27 161.84(14) . . . . ?
O1 C6 C7 C3 -27.70(16) . . . . ?
O1 C6 C7 C8 -156.87(14) . . . . ?
O1 C6 C7 C12 86.36(15) . . . . ?
O1 C6 C11 N1 -105.11(15) . . . . ?
O2 C5 C6 O1 -86.26(16) . . . . ?
O2 C5 C6 C7 158.73(14) . . . . ?
O2 C5 C6 C11 35.37(19) . . . . ?
O2 C5 C10 C9 -177.72(14) . . . . ?
O3 S1 N1 C11 45.51(17) . . . . ?
O3 S1 N1 C12 -177.33(14) . . . . ?
O3 S1 C13 C14 -27.95(19) . . . . ?
O3 S1 C13 C18 152.97(16) . . . . ?
O4 S1 N1 C11 174.97(14) . . . . ?
O4 S1 N1 C12 -47.87(16) . . . . ?
O4 S1 C13 C14 -159.80(16) . . . . ?
O4 S1 C13 C18 21.12(19) . . . . ?
N1 S1 C13 C14 86.63(18) . . . . ?
N1 S1 C13 C18 -92.44(17) . . . . ?
C1 C2 C3 C7 -87.20(17) . . . . ?
C1 C2 C3 C27 44.6(2) . . . . ?
C1 C4 C5 O2 124.02(16) . . . . ?
C1 C4 C5 C6 0.0(2) . . . . ?
C1 C4 C5 C10 -122.82(17) . . . . ?
C1 C4 C22 C23 0.4(3) . . . . ?
C2 O1 C6 C5 -74.38(16) . . . . ?
C2 O1 C6 C7 48.95(15) . . . . ?
C2 O1 C6 C11 161.19(14) . . . . ?
C2 C1 C4 C5 0.6(2) . . . . ?
C2 C1 C4 C22 178.31(16) . . . . ?
C2 C1 C25 C24 -178.69(18) . . . . ?
C2 C3 C7 C6 -1.38(16) . . . . ?
C2 C3 C7 C8 126.19(15) . . . . ?
C2 C3 C7 C12 -108.53(15) . . . . ?
C2 C3 C27 C28 142.79(17) . . . . ?
C2 C3 C27 C32 -40.7(3) . . . . ?
C3 C7 C8 C9 -80.86(19) . . . . ?
C3 C7 C12 N1 149.17(14) . . . . ?
C3 C27 C28 C29 174.96(18) . . . . ?
C3 C27 C32 C31 -174.59(17) . . . . ?
C4 C1 C2 O1 -36.9(2) . . . . ?
C4 C1 C2 C3 77.7(2) . . . . ?
C4 C1 C25 C24 -1.2(3) . . . . ?
C4 C5 C6 O1 36.47(19) . . . . ?
C4 C5 C6 C7 -78.55(18) . . . . ?
C4 C5 C6 C11 158.10(14) . . . . ?
C4 C5 C10 C9 64.77(18) . . . . ?
C4 C22 C23 C24 -1.1(3) . . . . ?
C5 O2 C20 C21 168.9(2) . . . . ?
C5 C4 C22 C23 178.18(17) . . . . ?
C5 C6 C7 C3 91.87(16) . . . . ?
C5 C6 C7 C8 -37.3(2) . . . . ?
C5 C6 C7 C12 -154.07(14) . . . . ?
C5 C6 C11 N1 132.30(15) . . . . ?
C6 O1 C2 C1 73.07(16) . . . . ?
C6 O1 C2 C3 -50.45(15) . . . . ?
C6 C5 C10 C9 -58.56(19) . . . . ?
C6 C7 C8 C9 41.1(2) . . . . ?
C6 C7 C12 N1 40.26(17) . . . . ?
C7 C3 C27 C28 -91.7(2) . . . . ?
C7 C3 C27 C32 84.8(2) . . . . ?
C7 C6 C11 N1 4.10(18) . . . . ?
C7 C8 C9 Br1 -177.03(12) . . . . ?
C7 C8 C9 C10 -55.2(2) . . . . ?
C8 C7 C12 N1 -80.82(17) . . . . ?
C8 C9 C10 C5 65.00(19) . . . . ?
C10 C5 C6 O1 160.41(14) . . . . ?
C10 C5 C6 C7 45.40(19) . . . . ?
C10 C5 C6 C11 -77.95(18) . . . . ?
C11 N1 C12 C7 -40.69(18) . . . . ?
C11 C6 C7 C3 -141.35(14) . . . . ?
C11 C6 C7 C8 89.48(17) . . . . ?
C11 C6 C7 C12 -27.29(17) . . . . ?
C12 N1 C11 C6 22.71(19) . . . . ?
C12 C7 C8 C9 153.18(15) . . . . ?
C13 S1 N1 C11 -69.84(17) . . . . ?
C13 S1 N1 C12 67.32(16) . . . . ?
C13 C14 C15 C16 0.2(3) . . . . ?
C14 C13 C18 C17 -1.0(3) . . . . ?
C14 C15 C16 C17 -2.3(3) . . . . ?
C14 C15 C16 C19 178.3(2) . . . . ?
C15 C16 C17 C18 2.8(3) . . . . ?
C16 C17 C18 C13 -1.1(3) . . . . ?
C18 C13 C14 C15 1.5(3) . . . . ?
C19 C16 C17 C18 -177.8(2) . . . . ?
C20 O2 C5 C4 -57.4(2) . . . . ?
C20 O2 C5 C6 65.9(2) . . . . ?
C20 O2 C5 C10 -176.37(16) . . . . ?
C22 C4 C5 O2 -53.7(2) . . . . ?
C22 C4 C5 C6 -177.69(16) . . . . ?
C22 C4 C5 C10 59.5(2) . . . . ?
C22 C23 C24 C25 0.7(3) . . . . ?
C23 C24 C25 C1 0.5(3) . . . . ?
C25 C1 C2 O1 140.61(17) . . . . ?
C25 C1 C2 C3 -104.8(2) . . . . ?
C25 C1 C4 C5 -177.03(16) . . . . ?
C25 C1 C4 C22 0.7(3) . . . . ?
C27 C3 C7 C6 -136.42(15) . . . . ?
C27 C3 C7 C8 -8.9(2) . . . . ?
C27 C3 C7 C12 116.43(17) . . . . ?
C27 C28 C29 C30 0.4(3) . . . . ?
C28 C27 C32 C31 1.9(3) . . . . ?
C28 C29 C30 C31 1.1(3) . . . . ?
C29 C30 C31 C32 -1.1(3) . . . . ?
C30 C31 C32 C27 -0.5(3) . . . . ?
C32 C27 C28 C29 -1.9(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -1.000 0.000 0.500 809.3 211.2 ?
2 -0.405 0.500 0.000 809.3 211.2 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_date_sample_data_collection 2022-05-19
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.389
_oxdiff_exptl_absorpt_empirical_full_min 0.393
