# 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_xiexd_210923_auto
_database_code_depnum_ccdc_archive 'CCDC 2126676'
loop_
_audit_author_name
_audit_author_address
xxd
;zhongshandaxue
China
;
_audit_update_record             
;
2021-12-07 deposited with the CCDC.	2022-02-28 downloaded from the CCDC.
;
_audit_creation_date             2021-09-24
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H37 N O4'
_chemical_formula_sum            'C38 H37 N O4'
_chemical_formula_weight         571.68
_chemical_absolute_configuration ad
_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'

_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      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'

_cell_length_a                   17.3081(2)
_cell_length_b                   14.4922(2)
_cell_length_c                   11.9555(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2998.83(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17104
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      78.5350
_cell_measurement_theta_min      2.5610
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.644
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47198
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            30983
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.916
_diffrn_reflns_theta_min         3.697
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    153.00 178.00   0.50    0.10    --  105.51  77.00  60.00   50
  2  ω    106.00 140.00   0.50    0.10    --  105.51  77.00  60.00   68
  3  ω     95.00 167.00   0.50    0.10    --  105.51  61.00-150.00  144
  4  ω   -116.00 -86.00   0.50    0.05    --  -45.81-125.00 -60.00   60
  5  ω   -108.00 -76.00   0.50    0.05    --  -45.81-125.00 -90.00   64
  6  ω   -120.00 -87.00   0.50    0.10    -- -100.00 -56.00  -8.00   66
  7  ω   -158.00-132.00   0.50    0.10    -- -100.00 -56.00  -8.00   52
  8  ω   -107.00 -47.00   0.50    0.10    -- -100.00 103.00-137.00  120
  9  ω    -82.00  -2.00   0.50    0.05    --  -45.81 103.00-137.00  160
 10  ω    -77.00 -27.00   0.50    0.10    -- -100.00  70.00 -20.00  100
 11  ω    -68.00 -30.00   0.50    0.10    -- -100.00  61.00  60.00   76
 12  ω    -61.00 -28.00   0.50    0.10    -- -100.00  56.00 133.00   66
 13  ω    -16.00  19.00   0.50    0.05    --  -45.81  19.00   0.00   70
 14  ω    -67.00 -27.00   0.50    0.10    -- -100.00  61.00-180.00   80
 15  ω     42.00  68.00   0.50    0.10    --  112.25 -70.00-151.00   52
 16  ω     71.00  97.00   0.50    0.05    --   45.56  56.00 133.00   52
 17  ω     18.00  44.00   0.50    0.05    --   45.56-125.00   0.00   52
 18  ω     49.00  78.00   0.50    0.05    --   45.56-125.00   0.00   58
 19  ω     36.00  61.00   0.50    0.05    --   45.56  56.00 133.00   50
 20  ω   -171.00-138.00   0.50    0.10    -- -100.00 -45.00  60.00   66
 21  ω   -104.00 -79.00   0.50    0.10    -- -100.00 -15.00  30.00   50
 22  ω   -109.00 -83.00   0.50    0.10    -- -100.00 -45.00  60.00   52
 23  ω   -150.00-124.00   0.50    0.10    -- -100.00 -15.00  30.00   52
 24  ω    -55.00 -28.00   0.50    0.10    -- -100.00  61.00-120.00   54
 25  ω    104.00 129.00   0.50    0.10    --  112.25  61.00  60.00   50
 26  ω    139.00 174.00   0.50    0.10    --  112.25  77.00  90.00   70
 27  ω     98.00 124.00   0.50    0.10    --  112.25  77.00  90.00   52
 28  ω    145.00 171.00   0.50    0.10    --  112.25  61.00 -90.00   52
 29  ω    141.00 169.00   0.50    0.10    --  112.25  61.00  60.00   56
 30  ω     47.00  72.00   0.50    0.10    --  112.25 -61.00 -60.00   50
 31  ω     40.00  65.00   0.50    0.10    --  112.25 -61.00-120.00   50
 32  ω    105.00 150.00   0.50    0.10    --  112.25  30.00 -90.00   90
 33  ω     40.00  71.00   0.50    0.10    --  112.25 -61.00  30.00   62
 34  ω     63.00 104.00   0.50    0.10    --  112.25 -94.00   0.00   82
 35  ω     45.00  71.00   0.50    0.10    --  112.25 -61.00-180.00   52
 36  ω    100.00 142.00   0.50    0.10    --  112.25  61.00 -90.00   84
 37  ω     44.00  78.00   0.50    0.10    --  112.25-125.00  30.00   68
 38  ω     21.00 118.00   0.50    0.05    --   45.56  77.00   0.00  194
 39  ω     28.00 118.00   0.50    0.05    --   45.56  57.00-180.00  180
 40  ω     28.00 112.00   0.50    0.05    --   45.56  57.00  90.00  168
 41  ω     21.00 118.00   0.50    0.05    --   45.56  77.00-120.00  194
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0049233000
_diffrn_orient_matrix_UB_12      -0.0335092000
_diffrn_orient_matrix_UB_13      0.1220319000
_diffrn_orient_matrix_UB_21      0.0701547000
_diffrn_orient_matrix_UB_22      -0.0634424000
_diffrn_orient_matrix_UB_23      -0.0195503000
_diffrn_orient_matrix_UB_31      0.0545787000
_diffrn_orient_matrix_UB_32      0.0784510000
_diffrn_orient_matrix_UB_33      0.0363660000
_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         0.759
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.940
_reflns_number_gt                5670
_reflns_number_total             6219
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details 
;
 Flack x determined using 2280 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.06(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         6219
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0393
_refine_ls_restrained_S_all      1.051
_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)+(0.0498P)²+0.4716P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0979
_refine_ls_wR_factor_ref         0.1013
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1), C26(H26), C35(H35), C24(H24)
2.b Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C23(H23A,H23B), C27(H27A,H27B), C34(H34A,H34B), C25(H25A,
 H25B), C36(H36A,H36B), C37(H37A,H37B)
2.c Aromatic/amide H refined with riding coordinates:
 N2(H2), C14(H14), C42(H42), C33(H33), C43(H43), C39(H39), C40(H40), C4(H4),
 C32(H32), C41(H41), C6(H6), C5(H5), C11(H11), C29(H29), C31(H31), C12(H12),
 C30(H30), C7(H7), C13(H13)
;
_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
O19 O 0.66976(9) 0.33190(10) 0.27177(14) 0.0248(3) Uani 1 1 d . . . . .
O20 O 0.61500(9) 0.47022(10) 0.43498(13) 0.0244(3) Uani 1 1 d . . . . .
O18 O 0.57030(9) 0.40494(11) 0.18735(14) 0.0289(4) Uani 1 1 d . . . . .
O9 O 0.70668(9) 0.72755(11) 0.24668(15) 0.0298(4) Uani 1 1 d . . . . .
N2 N 0.61190(12) 0.58550(13) 0.16495(16) 0.0272(4) Uani 1 1 d . . . . .
H2 H 0.617608 0.535421 0.124148 0.033 Uiso 1 1 calc R U . . .
C17 C 0.62479(12) 0.40417(15) 0.25137(19) 0.0230(4) Uani 1 1 d . . . . .
C28 C 0.62651(13) 0.40694(17) 0.61887(19) 0.0257(5) Uani 1 1 d . . . . .
C22 C 0.65384(12) 0.24092(14) 0.21914(19) 0.0234(4) Uani 1 1 d . . . . .
C38 C 0.73250(13) 0.50968(15) 0.32891(19) 0.0243(5) Uani 1 1 d . . . . .
C1 C 0.59794(13) 0.57252(15) 0.28470(19) 0.0243(5) Uani 1 1 d . . . . .
H1 H 0.542633 0.553320 0.291271 0.029 Uiso 1 1 calc R U . . .
C21 C 0.64403(14) 0.39303(16) 0.49650(19) 0.0259(5) Uani 1 1 d . . . . .
H21A H 0.700521 0.387543 0.485323 0.031 Uiso 1 1 calc R U . . .
H21B H 0.619381 0.335509 0.469656 0.031 Uiso 1 1 calc R U . . .
C15 C 0.60632(13) 0.65681(15) 0.3584(2) 0.0243(5) Uani 1 1 d . . . . .
C14 C 0.55890(14) 0.66396(17) 0.4524(2) 0.0278(5) Uani 1 1 d . . . . .
H14 H 0.521765 0.617111 0.466499 0.033 Uiso 1 1 calc R U . . .
C42 C 0.84244(14) 0.57661(17) 0.4230(2) 0.0306(5) Uani 1 1 d . . . . .
H42 H 0.864377 0.603995 0.487879 0.037 Uiso 1 1 calc R U . . .
C16 C 0.64654(13) 0.48776(15) 0.32608(19) 0.0232(5) Uani 1 1 d . . . . .
C3 C 0.61696(13) 0.66972(16) 0.10986(19) 0.0261(5) Uani 1 1 d . . . . .
C33 C 0.60940(13) 0.49283(18) 0.6639(2) 0.0289(5) Uani 1 1 d . . . . .
H33 H 0.605968 0.545123 0.616244 0.035 Uiso 1 1 calc R U . . .
C43 C 0.76550(13) 0.55028(16) 0.4235(2) 0.0274(5) Uani 1 1 d . . . . .
H43 H 0.735006 0.559881 0.488554 0.033 Uiso 1 1 calc R U . . .
C8 C 0.66619(13) 0.73966(16) 0.1471(2) 0.0268(5) Uani 1 1 d . . . . .
C39 C 0.77834(14) 0.49704(16) 0.2348(2) 0.0278(5) Uani 1 1 d . . . . .
H39 H 0.756687 0.469681 0.169759 0.033 Uiso 1 1 calc R U . . .
C26 C 0.70669(14) 0.08090(16) 0.2196(2) 0.0298(5) Uani 1 1 d . . . . .
H26 H 0.747270 0.039562 0.251772 0.036 Uiso 1 1 calc R U . . .
C40 C 0.85521(14) 0.52376(16) 0.2345(2) 0.0319(5) Uani 1 1 d . . . . .
H40 H 0.885738 0.514897 0.169300 0.038 Uiso 1 1 calc R U . . .
C10 C 0.65831(13) 0.72839(16) 0.3395(2) 0.0273(5) Uani 1 1 d . . . . .
C4 C 0.57905(15) 0.68307(18) 0.0082(2) 0.0303(5) Uani 1 1 d . . . . .
H4 H 0.544427 0.637298 -0.018741 0.036 Uiso 1 1 calc R U . . .
C32 C 0.59731(14) 0.50290(19) 0.7776(2) 0.0334(6) Uani 1 1 d . . . . .
H32 H 0.585400 0.561984 0.807385 0.040 Uiso 1 1 calc R U . . .
C41 C 0.88765(14) 0.56335(17) 0.3288(2) 0.0316(5) Uani 1 1 d . . . . .
H41 H 0.940449 0.581249 0.328961 0.038 Uiso 1 1 calc R U . . .
C23 C 0.57383(14) 0.20475(15) 0.2507(2) 0.0312(5) Uani 1 1 d . . . . .
H23A H 0.533363 0.246180 0.220654 0.037 Uiso 1 1 calc R U . . .
H23B H 0.568436 0.202286 0.333080 0.037 Uiso 1 1 calc R U . . .
C27 C 0.71593(14) 0.17859(15) 0.2684(2) 0.0290(5) Uani 1 1 d . . . . .
H27A H 0.710818 0.176519 0.350837 0.035 Uiso 1 1 calc R U . . .
H27B H 0.767756 0.203136 0.249924 0.035 Uiso 1 1 calc R U . . .
C6 C 0.63979(16) 0.83088(19) -0.0151(2) 0.0394(6) Uani 1 1 d . . . . .
H6 H 0.647667 0.885408 -0.057740 0.047 Uiso 1 1 calc R U . . .
C5 C 0.59145(16) 0.76285(19) -0.0543(2) 0.0368(6) Uani 1 1 d . . . . .
H5 H 0.566373 0.770304 -0.124419 0.044 Uiso 1 1 calc R U . . .
C11 C 0.66350(14) 0.80348(17) 0.4110(2) 0.0324(5) Uani 1 1 d . . . . .
H11 H 0.698810 0.851928 0.395103 0.039 Uiso 1 1 calc R U . . .
C29 C 0.63013(15) 0.33122(19) 0.6901(2) 0.0341(6) Uani 1 1 d . . . . .
H29 H 0.640762 0.271786 0.660279 0.041 Uiso 1 1 calc R U . . .
C34 C 0.66235(15) 0.24661(16) 0.0929(2) 0.0302(5) Uani 1 1 d . . . . .
H34A H 0.713500 0.272601 0.073420 0.036 Uiso 1 1 calc R U . . .
H34B H 0.621954 0.287433 0.061470 0.036 Uiso 1 1 calc R U . . .
C35 C 0.65429(17) 0.14880(17) 0.0439(2) 0.0344(6) Uani 1 1 d . . . . .
H35 H 0.660020 0.151386 -0.039274 0.041 Uiso 1 1 calc R U . . .
C25 C 0.62664(15) 0.04314(16) 0.2493(2) 0.0326(6) Uani 1 1 d . . . . .
H25A H 0.620506 -0.019773 0.218249 0.039 Uiso 1 1 calc R U . . .
H25B H 0.620883 0.039608 0.331535 0.039 Uiso 1 1 calc R U . . .
C36 C 0.71628(15) 0.08567(17) 0.0930(2) 0.0325(5) Uani 1 1 d . . . . .
H36A H 0.711447 0.023094 0.060532 0.039 Uiso 1 1 calc R U . . .
H36B H 0.768191 0.109885 0.074342 0.039 Uiso 1 1 calc R U . . .
C31 C 0.60245(14) 0.4274(2) 0.8484(2) 0.0365(6) Uani 1 1 d . . . . .
H31 H 0.595099 0.434701 0.926682 0.044 Uiso 1 1 calc R U . . .
C12 C 0.61744(17) 0.80809(18) 0.5054(2) 0.0368(6) Uani 1 1 d . . . . .
H12 H 0.621884 0.858676 0.555486 0.044 Uiso 1 1 calc R U . . .
C30 C 0.61838(16) 0.3416(2) 0.8040(2) 0.0392(6) Uani 1 1 d . . . . .
H30 H 0.621298 0.289315 0.851757 0.047 Uiso 1 1 calc R U . . .
C7 C 0.67703(15) 0.81974(17) 0.0867(2) 0.0335(6) Uani 1 1 d . . . . .
H7 H 0.709793 0.866983 0.114754 0.040 Uiso 1 1 calc R U . . .
C13 C 0.56466(16) 0.73806(18) 0.5261(2) 0.0344(6) Uani 1 1 d . . . . .
H13 H 0.532524 0.740672 0.590429 0.041 Uiso 1 1 calc R U . . .
C37 C 0.57412(16) 0.11157(17) 0.0738(3) 0.0388(6) Uani 1 1 d . . . . .
H37A H 0.533920 0.152338 0.041703 0.047 Uiso 1 1 calc R U . . .
H37B H 0.567452 0.049192 0.041397 0.047 Uiso 1 1 calc R U . . .
C24 C 0.56486(14) 0.10702(16) 0.2005(3) 0.0352(6) Uani 1 1 d . . . . .
H24 H 0.512469 0.082326 0.219147 0.042 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
O19 C17 1.328(3) . ?
O19 C22 1.487(2) . ?
O20 C21 1.430(3) . ?
O20 C16 1.434(3) . ?
O18 C17 1.215(3) . ?
O9 C8 1.392(3) . ?
O9 C10 1.391(3) . ?
N2 H2 0.8800 . ?
N2 C1 1.464(3) . ?
N2 C3 1.390(3) . ?
C17 C16 1.551(3) . ?
C28 C21 1.508(3) . ?
C28 C33 1.388(3) . ?
C28 C29 1.390(3) . ?
C22 C23 1.528(3) . ?
C22 C27 1.522(3) . ?
C22 C34 1.518(3) . ?
C38 C16 1.522(3) . ?
C38 C43 1.397(3) . ?
C38 C39 1.389(3) . ?
C1 H1 1.0000 . ?
C1 C15 1.513(3) . ?
C1 C16 1.569(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C15 C14 1.395(3) . ?
C15 C10 1.392(3) . ?
C14 H14 0.9500 . ?
C14 C13 1.392(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.385(3) . ?
C42 C41 1.385(4) . ?
C3 C8 1.397(3) . ?
C3 C4 1.395(3) . ?
C33 H33 0.9500 . ?
C33 C32 1.383(3) . ?
C43 H43 0.9500 . ?
C8 C7 1.380(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.386(3) . ?
C26 H26 1.0000 . ?
C26 C27 1.539(3) . ?
C26 C25 1.531(3) . ?
C26 C36 1.524(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.385(4) . ?
C10 C11 1.387(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.393(4) . ?
C32 H32 0.9500 . ?
C32 C31 1.386(4) . ?
C41 H41 0.9500 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.546(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C6 H6 0.9500 . ?
C6 C5 1.375(4) . ?
C6 C7 1.387(4) . ?
C5 H5 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.383(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.385(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.540(3) . ?
C35 H35 1.0000 . ?
C35 C36 1.527(4) . ?
C35 C37 1.531(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C24 1.530(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C31 H31 0.9500 . ?
C31 C30 1.381(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.388(4) . ?
C30 H30 0.9500 . ?
C7 H7 0.9500 . ?
C13 H13 0.9500 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C24 1.525(4) . ?
C24 H24 1.0000 . ?

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
C17 O19 C22 120.88(17) . . ?
C21 O20 C16 118.15(17) . . ?
C10 O9 C8 112.23(17) . . ?
C1 N2 H2 117.0 . . ?
C3 N2 H2 117.0 . . ?
C3 N2 C1 125.92(19) . . ?
O19 C17 C16 111.60(18) . . ?
O18 C17 O19 125.3(2) . . ?
O18 C17 C16 122.96(19) . . ?
C33 C28 C21 122.6(2) . . ?
C33 C28 C29 118.7(2) . . ?
C29 C28 C21 118.7(2) . . ?
O19 C22 C23 111.58(18) . . ?
O19 C22 C27 103.39(17) . . ?
O19 C22 C34 110.76(18) . . ?
C27 C22 C23 109.91(19) . . ?
C34 C22 C23 110.6(2) . . ?
C34 C22 C27 110.4(2) . . ?
C43 C38 C16 120.4(2) . . ?
C39 C38 C16 120.9(2) . . ?
C39 C38 C43 118.5(2) . . ?
N2 C1 H1 105.7 . . ?
N2 C1 C15 116.75(19) . . ?
N2 C1 C16 108.69(18) . . ?
C15 C1 H1 105.7 . . ?
C15 C1 C16 113.39(18) . . ?
C16 C1 H1 105.7 . . ?
O20 C21 C28 108.90(18) . . ?
O20 C21 H21A 109.9 . . ?
O20 C21 H21B 109.9 . . ?
C28 C21 H21A 109.9 . . ?
C28 C21 H21B 109.9 . . ?
H21A C21 H21B 108.3 . . ?
C14 C15 C1 118.2(2) . . ?
C10 C15 C1 124.7(2) . . ?
C10 C15 C14 117.1(2) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 C15 121.6(2) . . ?
C13 C14 H14 119.2 . . ?
C43 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
C41 C42 C43 120.5(2) . . ?
O20 C16 C17 106.97(17) . . ?
O20 C16 C38 112.88(18) . . ?
O20 C16 C1 102.77(17) . . ?
C17 C16 C1 107.44(17) . . ?
C38 C16 C17 114.39(18) . . ?
C38 C16 C1 111.58(17) . . ?
N2 C3 C8 121.6(2) . . ?
N2 C3 C4 120.3(2) . . ?
C4 C3 C8 117.7(2) . . ?
C28 C33 H33 119.7 . . ?
C32 C33 C28 120.5(2) . . ?
C32 C33 H33 119.7 . . ?
C38 C43 H43 119.8 . . ?
C42 C43 C38 120.4(2) . . ?
C42 C43 H43 119.8 . . ?
O9 C8 C3 119.2(2) . . ?
C7 C8 O9 119.0(2) . . ?
C7 C8 C3 121.8(2) . . ?
C38 C39 H39 119.5 . . ?
C40 C39 C38 120.9(2) . . ?
C40 C39 H39 119.5 . . ?
C27 C26 H26 109.4 . . ?
C25 C26 H26 109.4 . . ?
C25 C26 C27 109.6(2) . . ?
C36 C26 H26 109.4 . . ?
C36 C26 C27 108.9(2) . . ?
C36 C26 C25 110.2(2) . . ?
C39 C40 H40 119.9 . . ?
C41 C40 C39 120.2(2) . . ?
C41 C40 H40 119.9 . . ?
O9 C10 C15 120.8(2) . . ?
C11 C10 O9 117.4(2) . . ?
C11 C10 C15 121.8(2) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.7(3) . . ?
C5 C4 H4 119.7 . . ?
C33 C32 H32 119.7 . . ?
C33 C32 C31 120.5(3) . . ?
C31 C32 H32 119.7 . . ?
C42 C41 C40 119.4(2) . . ?
C42 C41 H41 120.3 . . ?
C40 C41 H41 120.3 . . ?
C22 C23 H23A 110.1 . . ?
C22 C23 H23B 110.1 . . ?
C22 C23 C24 108.03(19) . . ?
H23A C23 H23B 108.4 . . ?
C24 C23 H23A 110.1 . . ?
C24 C23 H23B 110.1 . . ?
C22 C27 C26 109.02(19) . . ?
C22 C27 H27A 109.9 . . ?
C22 C27 H27B 109.9 . . ?
C26 C27 H27A 109.9 . . ?
C26 C27 H27B 109.9 . . ?
H27A C27 H27B 108.3 . . ?
C5 C6 H6 120.1 . . ?
C5 C6 C7 119.9(2) . . ?
C7 C6 H6 120.1 . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.4(3) . . ?
C6 C5 H5 119.8 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.2(2) . . ?
C12 C11 H11 119.9 . . ?
C28 C29 H29 119.7 . . ?
C30 C29 C28 120.7(3) . . ?
C30 C29 H29 119.7 . . ?
C22 C34 H34A 110.0 . . ?
C22 C34 H34B 110.0 . . ?
C22 C34 C35 108.63(19) . . ?
H34A C34 H34B 108.3 . . ?
C35 C34 H34A 110.0 . . ?
C35 C34 H34B 110.0 . . ?
C34 C35 H35 109.6 . . ?
C36 C35 C34 110.0(2) . . ?
C36 C35 H35 109.6 . . ?
C36 C35 C37 109.6(2) . . ?
C37 C35 C34 108.5(2) . . ?
C37 C35 H35 109.6 . . ?
C26 C25 H25A 109.9 . . ?
C26 C25 H25B 109.9 . . ?
H25A C25 H25B 108.3 . . ?
C24 C25 C26 109.15(19) . . ?
C24 C25 H25A 109.9 . . ?
C24 C25 H25B 109.9 . . ?
C26 C36 C35 109.4(2) . . ?
C26 C36 H36A 109.8 . . ?
C26 C36 H36B 109.8 . . ?
C35 C36 H36A 109.8 . . ?
C35 C36 H36B 109.8 . . ?
H36A C36 H36B 108.2 . . ?
C32 C31 H31 120.4 . . ?
C30 C31 C32 119.3(2) . . ?
C30 C31 H31 120.4 . . ?
C11 C12 H12 120.3 . . ?
C11 C12 C13 119.3(2) . . ?
C13 C12 H12 120.3 . . ?
C29 C30 H30 119.8 . . ?
C31 C30 C29 120.4(3) . . ?
C31 C30 H30 119.8 . . ?
C8 C7 C6 119.6(2) . . ?
C8 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
C14 C13 H13 120.1 . . ?
C12 C13 C14 119.9(2) . . ?
C12 C13 H13 120.1 . . ?
C35 C37 H37A 109.7 . . ?
C35 C37 H37B 109.7 . . ?
H37A C37 H37B 108.2 . . ?
C24 C37 C35 110.0(2) . . ?
C24 C37 H37A 109.7 . . ?
C24 C37 H37B 109.7 . . ?
C23 C24 H24 109.4 . . ?
C25 C24 C23 109.6(2) . . ?
C25 C24 H24 109.4 . . ?
C37 C24 C23 109.6(2) . . ?
C37 C24 C25 109.3(2) . . ?
C37 C24 H24 109.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O19 C17 C16 O20 -77.6(2) . . . . ?
O19 C17 C16 C38 48.2(3) . . . . ?
O19 C17 C16 C1 172.64(18) . . . . ?
O19 C22 C23 C24 -175.49(19) . . . . ?
O19 C22 C27 C26 -179.48(18) . . . . ?
O19 C22 C34 C35 173.74(18) . . . . ?
O18 C17 C16 O20 98.5(2) . . . . ?
O18 C17 C16 C38 -135.7(2) . . . . ?
O18 C17 C16 C1 -11.2(3) . . . . ?
O9 C8 C7 C6 177.1(2) . . . . ?
O9 C10 C11 C12 -179.4(2) . . . . ?
N2 C1 C15 C14 147.3(2) . . . . ?
N2 C1 C15 C10 -32.8(3) . . . . ?
N2 C1 C16 O20 -167.61(17) . . . . ?
N2 C1 C16 C17 -55.0(2) . . . . ?
N2 C1 C16 C38 71.2(2) . . . . ?
N2 C3 C8 O9 -5.1(3) . . . . ?
N2 C3 C8 C7 173.6(2) . . . . ?
N2 C3 C4 C5 -172.0(2) . . . . ?
C17 O19 C22 C23 -59.6(3) . . . . ?
C17 O19 C22 C27 -177.66(19) . . . . ?
C17 O19 C22 C34 64.1(3) . . . . ?
C28 C33 C32 C31 0.3(4) . . . . ?
C28 C29 C30 C31 0.4(4) . . . . ?
C22 O19 C17 O18 -2.9(3) . . . . ?
C22 O19 C17 C16 173.10(17) . . . . ?
C22 C23 C24 C25 60.9(3) . . . . ?
C22 C23 C24 C37 -59.2(3) . . . . ?
C22 C34 C35 C36 -59.2(3) . . . . ?
C22 C34 C35 C37 60.7(3) . . . . ?
C38 C39 C40 C41 0.3(4) . . . . ?
C1 N2 C3 C8 51.9(3) . . . . ?
C1 N2 C3 C4 -135.2(2) . . . . ?
C1 C15 C14 C13 178.1(2) . . . . ?
C1 C15 C10 O9 1.3(3) . . . . ?
C1 C15 C10 C11 -179.5(2) . . . . ?
C21 O20 C16 C17 64.2(2) . . . . ?
C21 O20 C16 C38 -62.5(2) . . . . ?
C21 O20 C16 C1 177.18(17) . . . . ?
C21 C28 C33 C32 -176.9(2) . . . . ?
C21 C28 C29 C30 176.7(2) . . . . ?
C15 C1 C16 O20 60.8(2) . . . . ?
C15 C1 C16 C17 173.43(18) . . . . ?
C15 C1 C16 C38 -60.4(3) . . . . ?
C15 C14 C13 C12 1.4(4) . . . . ?
C15 C10 C11 C12 1.3(4) . . . . ?
C14 C15 C10 O9 -178.8(2) . . . . ?
C14 C15 C10 C11 0.4(3) . . . . ?
C16 O20 C21 C28 159.39(18) . . . . ?
C16 C38 C43 C42 -175.1(2) . . . . ?
C16 C38 C39 C40 174.8(2) . . . . ?
C16 C1 C15 C14 -85.2(2) . . . . ?
C16 C1 C15 C10 94.7(3) . . . . ?
C3 N2 C1 C15 -13.6(3) . . . . ?
C3 N2 C1 C16 -143.3(2) . . . . ?
C3 C8 C7 C6 -1.6(4) . . . . ?
C3 C4 C5 C6 -1.7(4) . . . . ?
C33 C28 C21 O20 -19.4(3) . . . . ?
C33 C28 C29 C30 -1.2(4) . . . . ?
C33 C32 C31 C30 -1.2(4) . . . . ?
C43 C38 C16 O20 -28.1(3) . . . . ?
C43 C38 C16 C17 -150.7(2) . . . . ?
C43 C38 C16 C1 87.1(3) . . . . ?
C43 C38 C39 C40 0.2(3) . . . . ?
C43 C42 C41 C40 0.3(4) . . . . ?
C8 O9 C10 C15 68.9(3) . . . . ?
C8 O9 C10 C11 -110.4(2) . . . . ?
C8 C3 C4 C5 1.2(3) . . . . ?
C39 C38 C16 O20 157.3(2) . . . . ?
C39 C38 C16 C17 34.7(3) . . . . ?
C39 C38 C16 C1 -87.5(2) . . . . ?
C39 C38 C43 C42 -0.4(3) . . . . ?
C39 C40 C41 C42 -0.5(4) . . . . ?
C26 C25 C24 C23 -60.5(3) . . . . ?
C26 C25 C24 C37 59.7(3) . . . . ?
C10 O9 C8 C3 -68.9(2) . . . . ?
C10 O9 C8 C7 112.4(2) . . . . ?
C10 C15 C14 C13 -1.8(3) . . . . ?
C10 C11 C12 C13 -1.7(4) . . . . ?
C4 C3 C8 O9 -178.2(2) . . . . ?
C4 C3 C8 C7 0.5(3) . . . . ?
C32 C31 C30 C29 0.9(4) . . . . ?
C41 C42 C43 C38 0.2(4) . . . . ?
C23 C22 C27 C26 61.3(3) . . . . ?
C23 C22 C34 C35 -62.0(3) . . . . ?
C27 C22 C23 C24 -61.4(3) . . . . ?
C27 C22 C34 C35 59.8(3) . . . . ?
C27 C26 C25 C24 59.7(3) . . . . ?
C27 C26 C36 C35 -60.5(3) . . . . ?
C5 C6 C7 C8 1.1(4) . . . . ?
C11 C12 C13 C14 0.4(4) . . . . ?
C29 C28 C21 O20 162.8(2) . . . . ?
C29 C28 C33 C32 0.9(3) . . . . ?
C34 C22 C23 C24 60.7(3) . . . . ?
C34 C22 C27 C26 -61.0(2) . . . . ?
C34 C35 C36 C26 60.3(3) . . . . ?
C34 C35 C37 C24 -60.6(3) . . . . ?
C35 C37 C24 C23 60.3(3) . . . . ?
C35 C37 C24 C25 -59.9(3) . . . . ?
C25 C26 C27 C22 -59.9(3) . . . . ?
C25 C26 C36 C35 59.7(3) . . . . ?
C36 C26 C27 C22 60.6(3) . . . . ?
C36 C26 C25 C24 -60.0(3) . . . . ?
C36 C35 C37 C24 59.5(3) . . . . ?
C7 C6 C5 C4 0.6(4) . . . . ?
C37 C35 C36 C26 -59.0(3) . . . . ?

_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 2.122
_oxdiff_exptl_absorpt_empirical_full_min 0.576
####################################################################### 
# 
# 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_xiexd_211111_auto
_database_code_depnum_ccdc_archive 'CCDC 2126677'
loop_
_audit_author_name
_audit_author_address
xxd
;zhongshandaxue
China
;
_audit_update_record             
;
2021-12-07 deposited with the CCDC.	2022-02-28 downloaded from the CCDC.
;
_audit_creation_date             2021-11-16
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H33 N O3 S'
_chemical_formula_sum            'C33 H33 N O3 S'
_chemical_formula_weight         523.66
_chemical_absolute_configuration ad
_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.89060(10)
_cell_length_b                   13.7438(2)
_cell_length_c                   18.1534(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2717.17(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15848
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      77.6640
_cell_measurement_theta_min      3.9950
_shelx_estimated_absorpt_T_max   0.878
_shelx_estimated_absorpt_T_min   0.777
_exptl_absorpt_coefficient_mu    1.331
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78028
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.120a (Rigaku Oxford Diffraction, 2021)
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    1.280
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27691
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.786
_diffrn_reflns_theta_min         4.034
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_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    -30.00  28.00   0.50    0.10    --   45.81 -19.00-120.00  116
  2  ω     40.00  73.00   0.50    1.00    --  112.25 -61.00-150.00   66
  3  ω     38.00 178.00   0.50    1.00    --  112.25   0.00-120.00  280
  4  ω     91.00 178.00   0.50    1.00    --  112.25  15.00 120.00  174
  5  ω     40.00  73.00   0.50    1.00    --  112.25 -61.00 120.00   66
  6  ω     40.00  73.00   0.50    1.00    --  112.25 -61.00  60.00   66
  7  ω     40.00  73.00   0.50    1.00    --  112.25 -61.00 -60.00   66
  8  ω   -119.00 -21.00   0.50    0.10    --  -45.81 -77.00-120.00  196
  9  ω   -173.00 -82.00   0.50    1.00    -- -100.00 -54.00 -28.00  182
 10  ω   -119.00 -21.00   0.50    0.10    --  -45.81 -77.00   0.00  196
 11  ω   -119.00 -80.00   0.50    0.10    --  -45.81 -77.00 120.00   78
 12  ω    -24.00  31.00   0.50    0.10    --  -45.81  19.00 -90.00  110
 13  ω    -77.00 -27.00   0.50    1.00    -- -100.00  66.00 -63.00  100
 14  ω    -66.00  27.00   0.50    0.10    --  -45.81  66.00 -63.00  186
 15  ω   -113.00 -27.00   0.50    1.00    -- -100.00 128.00 173.00  172
 16  ω    -60.00 -27.00   0.50    1.00    -- -100.00  54.00 114.00   66
 17  ω   -119.00 -74.00   0.50    0.10    --  -45.81-125.00-120.00   90
 18  ω   -119.00 -74.00   0.50    0.10    --  -45.81-125.00 -30.00   90
 19  ω     40.00 114.00   0.50    1.00    --  112.25-128.00  99.00  148
 20  ω     40.00 106.00   0.50    1.00    --  112.25 -94.00  90.00  132
 21  ω     40.00 106.00   0.50    1.00    --  112.25 -94.00 -30.00  132
 22  ω     40.00 111.00   0.50    1.00    --  112.25-125.00 -60.00  142
 23  ω     40.00 106.00   0.50    1.00    --  112.25 -94.00-120.00  132
 24  ω     40.00 106.00   0.50    1.00    --  112.25 -94.00 -90.00  132
 25  ω     40.00 106.00   0.50    1.00    --  112.25 -94.00 -60.00  132
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0677035000
_diffrn_orient_matrix_UB_12      -0.0562346000
_diffrn_orient_matrix_UB_13      0.0611641000
_diffrn_orient_matrix_UB_21      -0.0622160000
_diffrn_orient_matrix_UB_22      -0.0642284000
_diffrn_orient_matrix_UB_23      -0.0586623000
_diffrn_orient_matrix_UB_31      0.1076114000
_diffrn_orient_matrix_UB_32      -0.0725263000
_diffrn_orient_matrix_UB_33      0.0045153000
_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         0.762
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.967
_reflns_number_gt                5390
_reflns_number_total             5739
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.970
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details 
;
 Flack x determined using 2209 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.001(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5739
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0607
_refine_ls_restrained_S_all      1.043
_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)+(0.0852P)²+2.6405P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1577
_refine_ls_wR_factor_ref         0.1609
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C19(H19), C31(H31), C36(H36), C29(H29)
2.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C3(H3A,H3B), C34(H34A,H34B), C30(H30A,H30B), C37(H37A,H37B),
 C38(H38A,H38B), C35(H35A,H35B), C32(H32A,H32B)
2.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C25(H25), C17(H17), C24(H24), C23(H23), C8(H8), C21(H21), C9(H9),
 C14(H14), C16(H16), C10(H10), C22(H22), C15(H15)
;
_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
S12 S 0.45113(10) 0.64988(7) 0.48410(6) 0.0339(2) Uani 1 1 d . . . . .
O28 O 0.2173(2) 0.4675(2) 0.34556(16) 0.0299(6) Uani 1 1 d . . . . .
O2 O 0.3402(2) 0.2709(2) 0.44591(16) 0.0298(6) Uani 1 1 d . . . . .
N5 N 0.5208(3) 0.4128(2) 0.47812(18) 0.0255(6) Uani 1 1 d . . . . .
O27 O 0.1339(3) 0.3285(3) 0.3857(2) 0.0504(10) Uani 1 1 d . . . . .
C6 C 0.6067(4) 0.4834(3) 0.50110(19) 0.0266(8) Uani 1 1 d . . . . .
C20 C 0.4259(3) 0.3307(3) 0.3327(2) 0.0273(8) Uani 1 1 d . . . . .
C7 C 0.7246(4) 0.4491(3) 0.5201(2) 0.0310(8) Uani 1 1 d . . . . .
H7 H 0.740026 0.381104 0.517583 0.037 Uiso 1 1 calc R U . . .
C19 C 0.4031(3) 0.4423(3) 0.4467(2) 0.0263(8) Uani 1 1 d . . . . .
H19 H 0.419833 0.496380 0.411261 0.032 Uiso 1 1 calc R U . . .
C33 C 0.1019(4) 0.5103(3) 0.3184(2) 0.0287(8) Uani 1 1 d . . . . .
C1 C 0.3515(3) 0.3557(3) 0.4016(2) 0.0261(7) Uani 1 1 d . . . . .
C26 C 0.2195(4) 0.3805(3) 0.3763(2) 0.0265(8) Uani 1 1 d . . . . .
C25 C 0.5225(4) 0.3860(3) 0.3052(2) 0.0318(8) Uani 1 1 d . . . . .
H25 H 0.543890 0.445558 0.328356 0.038 Uiso 1 1 calc R U . . .
C13 C 0.3353(4) 0.5790(3) 0.5275(2) 0.0320(9) Uani 1 1 d . . . . .
C11 C 0.5889(4) 0.5845(3) 0.5055(2) 0.0287(8) Uani 1 1 d . . . . .
C17 C 0.2271(4) 0.4282(3) 0.5423(2) 0.0335(9) Uani 1 1 d . . . . .
H17 H 0.214332 0.361960 0.529574 0.040 Uiso 1 1 calc R U . . .
C4 C 0.5085(4) 0.3244(3) 0.5229(2) 0.0319(8) Uani 1 1 d . . . . .
H4A H 0.453080 0.337055 0.565023 0.038 Uiso 1 1 calc R U . . .
H4B H 0.589772 0.305288 0.542525 0.038 Uiso 1 1 calc R U . . .
C18 C 0.3170(3) 0.4822(3) 0.5058(2) 0.0287(8) Uani 1 1 d . . . . .
C24 C 0.5878(4) 0.3545(4) 0.2439(2) 0.0368(9) Uani 1 1 d . . . . .
H24 H 0.653672 0.392796 0.225592 0.044 Uiso 1 1 calc R U . . .
C3 C 0.4572(4) 0.2436(3) 0.4762(2) 0.0325(8) Uani 1 1 d . . . . .
H3A H 0.515135 0.228719 0.435702 0.039 Uiso 1 1 calc R U . . .
H3B H 0.447657 0.184237 0.506570 0.039 Uiso 1 1 calc R U . . .
C23 C 0.5579(4) 0.2679(3) 0.2093(2) 0.0383(10) Uani 1 1 d . . . . .
H23 H 0.604143 0.246150 0.168099 0.046 Uiso 1 1 calc R U . . .
C8 C 0.8182(4) 0.5097(3) 0.5420(2) 0.0336(9) Uani 1 1 d . . . . .
H8 H 0.895849 0.483348 0.555036 0.040 Uiso 1 1 calc R U . . .
C21 C 0.3954(5) 0.2444(3) 0.2962(3) 0.0382(10) Uani 1 1 d . . . . .
H21 H 0.328681 0.206466 0.313800 0.046 Uiso 1 1 calc R U . . .
C9 C 0.7991(4) 0.6087(3) 0.5452(2) 0.0363(9) Uani 1 1 d . . . . .
H9 H 0.863693 0.651146 0.559434 0.044 Uiso 1 1 calc R U . . .
C14 C 0.2634(4) 0.6220(4) 0.5816(2) 0.0391(10) Uani 1 1 d . . . . .
H14 H 0.275931 0.688162 0.594698 0.047 Uiso 1 1 calc R U . . .
C16 C 0.1560(4) 0.4708(4) 0.5974(2) 0.0389(10) Uani 1 1 d . . . . .
H16 H 0.095318 0.433206 0.621899 0.047 Uiso 1 1 calc R U . . .
C10 C 0.6845(4) 0.6457(3) 0.5273(2) 0.0340(9) Uani 1 1 d . . . . .
H10 H 0.670807 0.713853 0.529962 0.041 Uiso 1 1 calc R U . . .
C31 C 0.0267(5) 0.6529(3) 0.2399(3) 0.0444(11) Uani 1 1 d . . . . .
H31 H 0.051354 0.711124 0.210362 0.053 Uiso 1 1 calc R U . . .
C22 C 0.4602(5) 0.2131(3) 0.2352(3) 0.0455(11) Uani 1 1 d . . . . .
H22 H 0.437798 0.154289 0.211183 0.055 Uiso 1 1 calc R U . . .
C34 C 0.0192(5) 0.5371(4) 0.3804(3) 0.0467(12) Uani 1 1 d . . . . .
H34A H 0.063638 0.579017 0.415770 0.056 Uiso 1 1 calc R U . . .
H34B H -0.007663 0.477600 0.406578 0.056 Uiso 1 1 calc R U . . .
C15 C 0.1730(4) 0.5674(4) 0.6167(3) 0.0453(12) Uani 1 1 d . . . . .
H15 H 0.123143 0.596213 0.653687 0.054 Uiso 1 1 calc R U . . .
C36 C -0.0829(5) 0.4945(4) 0.2356(3) 0.0494(12) Uani 1 1 d . . . . .
H36 H -0.130003 0.450248 0.202271 0.059 Uiso 1 1 calc R U . . .
C30 C -0.0513(6) 0.6823(4) 0.3076(3) 0.0543(13) Uani 1 1 d . . . . .
H30A H -0.001730 0.723925 0.340716 0.065 Uiso 1 1 calc R U . . .
H30B H -0.123440 0.720334 0.291182 0.065 Uiso 1 1 calc R U . . .
C37 C 0.0332(5) 0.4409(4) 0.2645(3) 0.0427(11) Uani 1 1 d . . . . .
H37A H 0.087441 0.423368 0.222771 0.051 Uiso 1 1 calc R U . . .
H37B H 0.009190 0.380408 0.290333 0.051 Uiso 1 1 calc R U . . .
C38 C -0.0406(5) 0.5804(4) 0.1935(3) 0.0526(13) Uani 1 1 d . . . . .
H38A H -0.112645 0.612535 0.170861 0.063 Uiso 1 1 calc R U . . .
H38B H 0.013948 0.558329 0.153256 0.063 Uiso 1 1 calc R U . . .
C29 C -0.0947(5) 0.5922(5) 0.3497(3) 0.0555(15) Uani 1 1 d . . . . .
H29 H -0.150029 0.611777 0.391100 0.067 Uiso 1 1 calc R U . . .
C35 C -0.1616(5) 0.5238(4) 0.2979(4) 0.0533(14) Uani 1 1 d . . . . .
H35A H -0.187747 0.465139 0.325381 0.064 Uiso 1 1 calc R U . . .
H35B H -0.236115 0.556405 0.278826 0.064 Uiso 1 1 calc R U . . .
C32 C 0.1429(5) 0.5991(4) 0.2734(3) 0.0455(11) Uani 1 1 d . . . . .
H32A H 0.197989 0.577986 0.233062 0.055 Uiso 1 1 calc R U . . .
H32B H 0.189054 0.644576 0.305395 0.055 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
S12 C13 1.778(5) . ?
S12 C11 1.791(4) . ?
O28 C33 1.472(5) . ?
O28 C26 1.320(5) . ?
O2 C1 1.421(5) . ?
O2 C3 1.438(5) . ?
N5 C6 1.411(5) . ?
N5 C19 1.460(5) . ?
N5 C4 1.467(5) . ?
O27 C26 1.187(5) . ?
C6 C7 1.411(5) . ?
C6 C11 1.405(6) . ?
C20 C1 1.529(5) . ?
C20 C25 1.390(6) . ?
C20 C21 1.399(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.375(6) . ?
C19 H19 1.0000 . ?
C19 C1 1.550(5) . ?
C19 C18 1.526(5) . ?
C33 C34 1.487(6) . ?
C33 C37 1.559(6) . ?
C33 C32 1.535(6) . ?
C1 C26 1.548(5) . ?
C25 H25 0.9500 . ?
C25 C24 1.389(6) . ?
C13 C18 1.401(6) . ?
C13 C14 1.388(6) . ?
C11 C10 1.395(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.396(6) . ?
C17 C16 1.392(6) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C3 1.504(6) . ?
C24 H24 0.9500 . ?
C24 C23 1.385(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C23 H23 0.9500 . ?
C23 C22 1.387(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.378(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.381(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.386(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.392(7) . ?
C16 H16 0.9500 . ?
C16 C15 1.386(8) . ?
C10 H10 0.9500 . ?
C31 H31 1.0000 . ?
C31 C30 1.549(8) . ?
C31 C38 1.496(8) . ?
C31 C32 1.587(7) . ?
C22 H22 0.9500 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C29 1.556(7) . ?
C15 H15 0.9500 . ?
C36 H36 1.0000 . ?
C36 C37 1.555(7) . ?
C36 C38 1.479(8) . ?
C36 C35 1.475(8) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C29 1.530(9) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C29 H29 1.0000 . ?
C29 C35 1.516(8) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?

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
C13 S12 C11 102.93(19) . . ?
C26 O28 C33 121.3(3) . . ?
C1 O2 C3 110.7(3) . . ?
C6 N5 C19 120.4(3) . . ?
C6 N5 C4 117.8(3) . . ?
C19 N5 C4 111.5(3) . . ?
C7 C6 N5 116.5(3) . . ?
C11 C6 N5 127.3(4) . . ?
C11 C6 C7 116.3(4) . . ?
C25 C20 C1 124.9(4) . . ?
C25 C20 C21 118.2(4) . . ?
C21 C20 C1 116.9(4) . . ?
C6 C7 H7 118.6 . . ?
C8 C7 C6 122.8(4) . . ?
C8 C7 H7 118.6 . . ?
N5 C19 H19 107.3 . . ?
N5 C19 C1 108.1(3) . . ?
N5 C19 C18 111.4(3) . . ?
C1 C19 H19 107.3 . . ?
C18 C19 H19 107.3 . . ?
C18 C19 C1 115.1(3) . . ?
O28 C33 C34 111.3(3) . . ?
O28 C33 C37 112.0(3) . . ?
O28 C33 C32 104.3(3) . . ?
C34 C33 C37 109.6(4) . . ?
C34 C33 C32 112.5(4) . . ?
C32 C33 C37 107.0(4) . . ?
O2 C1 C20 109.0(3) . . ?
O2 C1 C19 111.3(3) . . ?
O2 C1 C26 105.5(3) . . ?
C20 C1 C19 114.4(3) . . ?
C20 C1 C26 107.4(3) . . ?
C26 C1 C19 108.9(3) . . ?
O28 C26 C1 110.0(3) . . ?
O27 C26 O28 126.3(4) . . ?
O27 C26 C1 123.7(3) . . ?
C20 C25 H25 119.8 . . ?
C24 C25 C20 120.4(4) . . ?
C24 C25 H25 119.8 . . ?
C18 C13 S12 119.8(3) . . ?
C14 C13 S12 118.7(4) . . ?
C14 C13 C18 121.5(4) . . ?
C6 C11 S12 126.8(3) . . ?
C10 C11 S12 112.6(3) . . ?
C10 C11 C6 120.6(4) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.5(4) . . ?
N5 C4 H4A 109.8 . . ?
N5 C4 H4B 109.8 . . ?
N5 C4 C3 109.5(3) . . ?
H4A C4 H4B 108.2 . . ?
C3 C4 H4A 109.8 . . ?
C3 C4 H4B 109.8 . . ?
C13 C18 C19 116.8(4) . . ?
C17 C18 C19 125.0(4) . . ?
C17 C18 C13 118.1(4) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 C25 120.7(4) . . ?
C23 C24 H24 119.7 . . ?
O2 C3 C4 110.6(3) . . ?
O2 C3 H3A 109.5 . . ?
O2 C3 H3B 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
C24 C23 H23 120.2 . . ?
C24 C23 C22 119.6(4) . . ?
C22 C23 H23 120.2 . . ?
C7 C8 H8 120.0 . . ?
C7 C8 C9 119.9(4) . . ?
C9 C8 H8 120.0 . . ?
C20 C21 H21 119.2 . . ?
C22 C21 C20 121.5(4) . . ?
C22 C21 H21 119.2 . . ?
C8 C9 H9 120.4 . . ?
C8 C9 C10 119.2(4) . . ?
C10 C9 H9 120.4 . . ?
C13 C14 H14 120.2 . . ?
C13 C14 C15 119.6(5) . . ?
C15 C14 H14 120.2 . . ?
C17 C16 H16 119.7 . . ?
C15 C16 C17 120.7(4) . . ?
C15 C16 H16 119.7 . . ?
C11 C10 H10 119.4 . . ?
C9 C10 C11 121.2(4) . . ?
C9 C10 H10 119.4 . . ?
C30 C31 H31 111.3 . . ?
C30 C31 C32 104.7(4) . . ?
C38 C31 H31 111.3 . . ?
C38 C31 C30 110.6(4) . . ?
C38 C31 C32 107.3(4) . . ?
C32 C31 H31 111.3 . . ?
C23 C22 H22 120.2 . . ?
C21 C22 C23 119.6(4) . . ?
C21 C22 H22 120.2 . . ?
C33 C34 H34A 109.8 . . ?
C33 C34 H34B 109.8 . . ?
C33 C34 C29 109.5(3) . . ?
H34A C34 H34B 108.2 . . ?
C29 C34 H34A 109.8 . . ?
C29 C34 H34B 109.8 . . ?
C14 C15 H15 120.2 . . ?
C16 C15 C14 119.6(4) . . ?
C16 C15 H15 120.2 . . ?
C37 C36 H36 109.4 . . ?
C38 C36 H36 109.4 . . ?
C38 C36 C37 107.4(5) . . ?
C35 C36 H36 109.4 . . ?
C35 C36 C37 110.1(4) . . ?
C35 C36 C38 111.1(5) . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
H30A C30 H30B 108.1 . . ?
C29 C30 C31 110.8(4) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C33 C37 H37A 110.1 . . ?
C33 C37 H37B 110.1 . . ?
C36 C37 C33 108.2(4) . . ?
C36 C37 H37A 110.1 . . ?
C36 C37 H37B 110.1 . . ?
H37A C37 H37B 108.4 . . ?
C31 C38 H38A 108.9 . . ?
C31 C38 H38B 108.9 . . ?
C36 C38 C31 113.2(5) . . ?
C36 C38 H38A 108.9 . . ?
C36 C38 H38B 108.9 . . ?
H38A C38 H38B 107.8 . . ?
C34 C29 H29 110.1 . . ?
C30 C29 C34 109.1(5) . . ?
C30 C29 H29 110.1 . . ?
C35 C29 C34 107.6(5) . . ?
C35 C29 C30 109.9(4) . . ?
C35 C29 H29 110.1 . . ?
C36 C35 C29 111.5(4) . . ?
C36 C35 H35A 109.3 . . ?
C36 C35 H35B 109.3 . . ?
C29 C35 H35A 109.3 . . ?
C29 C35 H35B 109.3 . . ?
H35A C35 H35B 108.0 . . ?
C33 C32 C31 110.0(4) . . ?
C33 C32 H32A 109.7 . . ?
C33 C32 H32B 109.7 . . ?
C31 C32 H32A 109.7 . . ?
C31 C32 H32B 109.7 . . ?
H32A C32 H32B 108.2 . . ?

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
S12 C13 C18 C19 2.2(5) . . . . ?
S12 C13 C18 C17 178.5(3) . . . . ?
S12 C13 C14 C15 -179.5(3) . . . . ?
S12 C11 C10 C9 -179.1(3) . . . . ?
O28 C33 C34 C29 173.8(4) . . . . ?
O28 C33 C37 C36 -176.9(4) . . . . ?
O28 C33 C32 C31 179.6(4) . . . . ?
O2 C1 C26 O28 169.1(3) . . . . ?
O2 C1 C26 O27 -9.2(6) . . . . ?
N5 C6 C7 C8 178.7(4) . . . . ?
N5 C6 C11 S12 1.0(6) . . . . ?
N5 C6 C11 C10 -178.1(4) . . . . ?
N5 C19 C1 O2 56.8(4) . . . . ?
N5 C19 C1 C20 -67.2(4) . . . . ?
N5 C19 C1 C26 172.7(3) . . . . ?
N5 C19 C18 C13 80.6(4) . . . . ?
N5 C19 C18 C17 -95.5(4) . . . . ?
N5 C4 C3 O2 -58.3(4) . . . . ?
C6 N5 C19 C1 159.4(3) . . . . ?
C6 N5 C19 C18 -73.2(4) . . . . ?
C6 N5 C4 C3 -156.5(3) . . . . ?
C6 C7 C8 C9 -0.9(7) . . . . ?
C6 C11 C10 C9 0.0(6) . . . . ?
C20 C1 C26 O28 -74.7(4) . . . . ?
C20 C1 C26 O27 107.0(5) . . . . ?
C20 C25 C24 C23 0.1(7) . . . . ?
C20 C21 C22 C23 0.2(8) . . . . ?
C7 C6 C11 S12 179.3(3) . . . . ?
C7 C6 C11 C10 0.2(6) . . . . ?
C7 C8 C9 C10 1.2(7) . . . . ?
C19 N5 C6 C7 -170.6(3) . . . . ?
C19 N5 C6 C11 7.7(6) . . . . ?
C19 N5 C4 C3 58.2(4) . . . . ?
C19 C1 C26 O28 49.6(4) . . . . ?
C19 C1 C26 O27 -128.7(5) . . . . ?
C33 O28 C26 O27 0.0(6) . . . . ?
C33 O28 C26 C1 -178.3(3) . . . . ?
C33 C34 C29 C30 -57.9(6) . . . . ?
C33 C34 C29 C35 61.3(6) . . . . ?
C1 O2 C3 C4 59.6(4) . . . . ?
C1 C20 C25 C24 177.1(4) . . . . ?
C1 C20 C21 C22 -177.3(4) . . . . ?
C1 C19 C18 C13 -155.9(3) . . . . ?
C1 C19 C18 C17 28.0(5) . . . . ?
C26 O28 C33 C34 69.9(5) . . . . ?
C26 O28 C33 C37 -53.2(5) . . . . ?
C26 O28 C33 C32 -168.6(4) . . . . ?
C25 C20 C1 O2 -133.2(4) . . . . ?
C25 C20 C1 C19 -8.0(5) . . . . ?
C25 C20 C1 C26 112.9(4) . . . . ?
C25 C20 C21 C22 1.2(7) . . . . ?
C25 C24 C23 C22 1.3(7) . . . . ?
C13 S12 C11 C6 44.9(4) . . . . ?
C13 S12 C11 C10 -136.0(3) . . . . ?
C13 C14 C15 C16 0.3(7) . . . . ?
C11 S12 C13 C18 -61.3(4) . . . . ?
C11 S12 C13 C14 119.8(3) . . . . ?
C11 C6 C7 C8 0.2(6) . . . . ?
C17 C16 C15 C14 -1.1(7) . . . . ?
C4 N5 C6 C7 47.3(5) . . . . ?
C4 N5 C6 C11 -134.4(4) . . . . ?
C4 N5 C19 C1 -56.3(4) . . . . ?
C4 N5 C19 C18 71.1(4) . . . . ?
C18 C19 C1 O2 -68.4(4) . . . . ?
C18 C19 C1 C20 167.6(3) . . . . ?
C18 C19 C1 C26 47.5(4) . . . . ?
C18 C13 C14 C15 1.6(6) . . . . ?
C18 C17 C16 C15 0.1(6) . . . . ?
C24 C23 C22 C21 -1.4(7) . . . . ?
C3 O2 C1 C20 68.1(4) . . . . ?
C3 O2 C1 C19 -58.9(4) . . . . ?
C3 O2 C1 C26 -176.8(3) . . . . ?
C8 C9 C10 C11 -0.7(6) . . . . ?
C21 C20 C1 O2 45.2(4) . . . . ?
C21 C20 C1 C19 170.4(4) . . . . ?
C21 C20 C1 C26 -68.7(4) . . . . ?
C21 C20 C25 C24 -1.3(6) . . . . ?
C14 C13 C18 C19 -178.9(4) . . . . ?
C14 C13 C18 C17 -2.6(6) . . . . ?
C16 C17 C18 C19 177.7(4) . . . . ?
C16 C17 C18 C13 1.7(6) . . . . ?
C31 C30 C29 C34 63.4(6) . . . . ?
C31 C30 C29 C35 -54.4(6) . . . . ?
C34 C33 C37 C36 59.1(5) . . . . ?
C34 C33 C32 C31 -59.6(5) . . . . ?
C34 C29 C35 C36 -60.8(6) . . . . ?
C30 C31 C38 C36 -53.6(6) . . . . ?
C30 C31 C32 C33 59.4(5) . . . . ?
C30 C29 C35 C36 57.8(6) . . . . ?
C37 C33 C34 C29 -61.7(6) . . . . ?
C37 C33 C32 C31 60.8(5) . . . . ?
C37 C36 C38 C31 -63.6(6) . . . . ?
C37 C36 C35 C29 60.4(6) . . . . ?
C38 C31 C30 C29 52.4(6) . . . . ?
C38 C31 C32 C33 -58.1(5) . . . . ?
C38 C36 C37 C33 63.4(5) . . . . ?
C38 C36 C35 C29 -58.4(6) . . . . ?
C35 C36 C37 C33 -57.7(6) . . . . ?
C35 C36 C38 C31 56.8(6) . . . . ?
C32 C33 C34 C29 57.1(6) . . . . ?
C32 C33 C37 C36 -63.1(5) . . . . ?
C32 C31 C30 C29 -62.9(6) . . . . ?
C32 C31 C38 C36 60.1(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.299
_oxdiff_exptl_absorpt_empirical_full_min 0.654
