# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 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_Compound_3ac
_database_code_depnum_ccdc_archive 'CCDC 2152044'
loop_
_audit_author_name
_audit_author_address
'Chun-An Fan'
;Lanzhou University
China
;
_audit_update_record             
;
2022-02-15 deposited with the CCDC.	2022-07-04 downloaded from the CCDC.
;
_audit_creation_date             2021-11-18
_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        'Compound 3ac'
_chemical_formula_moiety         'C40 H44 N2 O3 S'
_chemical_formula_sum            'C40 H44 N2 O3 S'
_chemical_formula_weight         632.83
_chemical_melting_point          489.15-490.15
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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.3974(8)
_cell_length_b                   11.0390(5)
_cell_length_c                   21.2880(11)
_cell_angle_alpha                90
_cell_angle_beta                 99.266(6)
_cell_angle_gamma                90
_cell_volume                     3571.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1832
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.8840
_cell_measurement_theta_min      3.5510
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.129
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76354
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_unetI/netI     0.0886
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.887
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14336
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.887
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.597
_diffrn_reflns_theta_min         3.445
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0733
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.887
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -102.00  -64.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.4273  178.0000   60.0000 38

#__ type_ start__ end____ width___ exp.time_
  2 omega  -52.00   50.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       22.7867  -19.0000 -180.0000 102

#__ type_ start__ end____ width___ exp.time_
  3 omega    5.00   87.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       22.7867   38.0000    0.0000 82
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0184774000
_diffrn_orient_matrix_UB_12      -0.0255481000
_diffrn_orient_matrix_UB_13      -0.0254209000
_diffrn_orient_matrix_UB_21      -0.0428523000
_diffrn_orient_matrix_UB_22      -0.0094753000
_diffrn_orient_matrix_UB_23      -0.0172516000
_diffrn_orient_matrix_UB_31      0.0011263000
_diffrn_orient_matrix_UB_32      0.0581982000
_diffrn_orient_matrix_UB_33      -0.0139790000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3825
_reflns_number_total             8101
_reflns_odcompleteness_completeness 99.70
_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, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_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    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.179
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       0.0028(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         8101
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1502
_refine_ls_R_factor_gt           0.0684
_refine_ls_restrained_S_all      1.015
_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)+(0.0476P)²+0.7766P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1322
_refine_ls_wR_factor_ref         0.1779
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C9(H9)
1.b Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B)
1.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C13(H13), C14(H14), C15(H15), C16(H16),
 C17(H17), C19(H19), C23(H23), C35(H35), C36(H36), C37(H37), C38(H38), C39(H39)
1.d Idealised Me refined as rotating group:
 C5AA(H5AA,H5AB,H5AC), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,
 H27C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,
 H32B,H32C)
1.e Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.02966(6) 0.59870(8) 0.25878(4) 0.0667(3) Uani 1 1 d . . . . .
O1 O 0.48911(14) 0.63644(18) 0.62878(11) 0.0674(7) Uani 1 1 d . . . . .
H1 H 0.519536 0.575870 0.637368 0.101 Uiso 1 1 calc R U . . .
O2 O 0.03323(16) 0.47449(19) 0.27774(11) 0.0789(8) Uani 1 1 d . . . . .
O3 O 0.0494(2) 0.6319(2) 0.19821(11) 0.1017(9) Uani 1 1 d . . . . .
N1 N 0.05542(16) 0.6567(2) 0.52909(12) 0.0552(7) Uani 1 1 d . . . . .
N2 N 0.09770(15) 0.6722(2) 0.31186(11) 0.0481(6) Uani 1 1 d . . . . .
C1 C -0.0031(2) 0.7482(3) 0.50512(17) 0.0640(9) Uani 1 1 d . . . . .
C2 C -0.0568(3) 0.8179(4) 0.5379(2) 0.0940(13) Uani 1 1 d . . . . .
H2 H -0.057285 0.807441 0.581156 0.113 Uiso 1 1 calc R U . . .
C3 C -0.1090(3) 0.9026(5) 0.5027(3) 0.1274(19) Uani 1 1 d . . . . .
H3 H -0.146995 0.949357 0.522478 0.153 Uiso 1 1 calc R U . . .
C4 C -0.1065(3) 0.9202(5) 0.4390(3) 0.1291(19) Uani 1 1 d . . . . .
H4 H -0.142037 0.979703 0.417201 0.155 Uiso 1 1 calc R U . . .
C5 C -0.0538(2) 0.8535(3) 0.4069(2) 0.0840(12) Uani 1 1 d . . . . .
H5 H -0.053848 0.866323 0.363756 0.101 Uiso 1 1 calc R U . . .
C5AA C 0.0705(2) 0.6116(3) 0.59370(15) 0.0777(11) Uani 1 1 d . . . . .
H5AA H 0.094088 0.675315 0.622094 0.117 Uiso 1 1 calc R U . . .
H5AB H 0.111463 0.545491 0.596968 0.117 Uiso 1 1 calc R U . . .
H5AC H 0.015854 0.584061 0.604933 0.117 Uiso 1 1 calc R U . . .
C6 C 0.0007(2) 0.7651(3) 0.43997(16) 0.0575(8) Uani 1 1 d . . . . .
C7 C 0.06462(17) 0.6793(2) 0.42553(14) 0.0455(7) Uani 1 1 d . . . . .
C8 C 0.09425(18) 0.6173(2) 0.47986(14) 0.0444(7) Uani 1 1 d . . . . .
C9 C 0.16469(17) 0.5283(2) 0.47219(13) 0.0438(7) Uani 1 1 d . . . . .
H9 H 0.144702 0.446315 0.480273 0.053 Uiso 1 1 calc R U . . .
C10 C 0.16853(17) 0.5431(2) 0.40113(13) 0.0423(7) Uani 1 1 d . . . . .
C11 C 0.11175(17) 0.6312(2) 0.37659(13) 0.0419(7) Uani 1 1 d . . . . .
C12 C 0.22219(18) 0.4631(3) 0.36701(14) 0.0486(7) Uani 1 1 d . . . . .
C13 C 0.2590(2) 0.5010(3) 0.31528(17) 0.0685(10) Uani 1 1 d . . . . .
H13 H 0.253251 0.581385 0.302188 0.082 Uiso 1 1 calc R U . . .
C14 C 0.3043(3) 0.4202(4) 0.2828(2) 0.0910(13) Uani 1 1 d . . . . .
H14 H 0.327683 0.447041 0.247630 0.109 Uiso 1 1 calc R U . . .
C15 C 0.3154(3) 0.3038(4) 0.3010(2) 0.0917(14) Uani 1 1 d . . . . .
H15 H 0.345380 0.250381 0.278387 0.110 Uiso 1 1 calc R U . . .
C16 C 0.2823(3) 0.2653(4) 0.3528(2) 0.0866(13) Uani 1 1 d . . . . .
H16 H 0.290740 0.185344 0.366064 0.104 Uiso 1 1 calc R U . . .
C17 C 0.2360(2) 0.3434(3) 0.38619(17) 0.0667(10) Uani 1 1 d . . . . .
H17 H 0.214057 0.315475 0.421752 0.080 Uiso 1 1 calc R U . . .
C18 C 0.25236(17) 0.5533(2) 0.51498(12) 0.0417(7) Uani 1 1 d . . . . .
C19 C 0.30704(18) 0.4615(2) 0.54130(13) 0.0442(7) Uani 1 1 d . . . . .
H19 H 0.289172 0.381723 0.533258 0.053 Uiso 1 1 calc R U . . .
C20 C 0.38773(18) 0.4829(2) 0.57933(13) 0.0433(7) Uani 1 1 d . . . . .
C21 C 0.41079(17) 0.6042(2) 0.59134(13) 0.0439(7) Uani 1 1 d . . . . .
C22 C 0.35691(17) 0.7014(2) 0.56685(13) 0.0412(7) Uani 1 1 d . . . . .
C23 C 0.27825(17) 0.6722(2) 0.52847(13) 0.0434(7) Uani 1 1 d . . . . .
H23 H 0.241421 0.734603 0.511110 0.052 Uiso 1 1 calc R U . . .
C24 C 0.4485(2) 0.3777(3) 0.60535(14) 0.0538(8) Uani 1 1 d . . . . .
C25 C 0.4062(2) 0.2544(3) 0.58604(18) 0.0792(12) Uani 1 1 d . . . . .
H25A H 0.351994 0.246975 0.602573 0.119 Uiso 1 1 calc R U . . .
H25B H 0.445578 0.190726 0.603016 0.119 Uiso 1 1 calc R U . . .
H25C H 0.394599 0.248395 0.540471 0.119 Uiso 1 1 calc R U . . .
C26 C 0.5353(2) 0.3828(3) 0.57828(18) 0.0746(10) Uani 1 1 d . . . . .
H26A H 0.522969 0.377043 0.532719 0.112 Uiso 1 1 calc R U . . .
H26B H 0.572324 0.316484 0.594996 0.112 Uiso 1 1 calc R U . . .
H26C H 0.564731 0.457916 0.590266 0.112 Uiso 1 1 calc R U . . .
C27 C 0.4672(2) 0.3796(3) 0.67894(15) 0.0755(11) Uani 1 1 d . . . . .
H27A H 0.495798 0.454191 0.693214 0.113 Uiso 1 1 calc R U . . .
H27B H 0.504703 0.312710 0.694061 0.113 Uiso 1 1 calc R U . . .
H27C H 0.412781 0.372957 0.695234 0.113 Uiso 1 1 calc R U . . .
C28 C 0.38354(18) 0.8342(2) 0.58195(14) 0.0472(7) Uani 1 1 d . . . . .
C29 C 0.4679(2) 0.8659(3) 0.55588(17) 0.0686(10) Uani 1 1 d . . . . .
H29A H 0.515815 0.818082 0.577289 0.103 Uiso 1 1 calc R U . . .
H29B H 0.481036 0.950307 0.562977 0.103 Uiso 1 1 calc R U . . .
H29C H 0.459817 0.849200 0.511062 0.103 Uiso 1 1 calc R U . . .
C30 C 0.3969(3) 0.8594(3) 0.65311(16) 0.0803(11) Uani 1 1 d . . . . .
H30A H 0.344069 0.839757 0.669477 0.120 Uiso 1 1 calc R U . . .
H30B H 0.410537 0.943533 0.660611 0.120 Uiso 1 1 calc R U . . .
H30C H 0.444575 0.810755 0.674161 0.120 Uiso 1 1 calc R U . . .
C31 C 0.3120(2) 0.9208(3) 0.55072(19) 0.0836(13) Uani 1 1 d . . . . .
H31A H 0.304107 0.910972 0.505344 0.125 Uiso 1 1 calc R U . . .
H31B H 0.329250 1.002718 0.561540 0.125 Uiso 1 1 calc R U . . .
H31C H 0.257798 0.903121 0.565629 0.125 Uiso 1 1 calc R U . . .
C32 C -0.0761(2) 0.6539(3) 0.2626(2) 0.1011(15) Uani 1 1 d . . . . .
H32A H -0.118302 0.611448 0.232378 0.152 Uiso 1 1 calc R U . . .
H32B H -0.078480 0.738825 0.252891 0.152 Uiso 1 1 calc R U . . .
H32C H -0.089356 0.641509 0.304692 0.152 Uiso 1 1 calc R U . . .
C33 C 0.10711(19) 0.8041(2) 0.30227(15) 0.0561(8) Uani 1 1 d . . . . .
H33A H 0.081709 0.847095 0.334675 0.067 Uiso 1 1 calc R U . . .
H33B H 0.074024 0.826278 0.261188 0.067 Uiso 1 1 calc R U . . .
C34 C 0.20046(19) 0.8438(2) 0.30504(15) 0.0473(7) Uani 1 1 d . . . . .
C35 C 0.2403(3) 0.8439(3) 0.25215(18) 0.0794(11) Uani 1 1 d . . . . .
H35 H 0.209762 0.814647 0.213906 0.095 Uiso 1 1 calc R U . . .
C36 C 0.3253(3) 0.8866(4) 0.2544(2) 0.0941(13) Uani 1 1 d . . . . .
H36 H 0.351071 0.886309 0.217751 0.113 Uiso 1 1 calc R U . . .
C37 C 0.3707(3) 0.9287(3) 0.3093(2) 0.0846(13) Uani 1 1 d . . . . .
H37 H 0.427453 0.958475 0.310671 0.101 Uiso 1 1 calc R U . . .
C38 C 0.3332(3) 0.9273(3) 0.3627(2) 0.0863(13) Uani 1 1 d . . . . .
H38 H 0.364670 0.954784 0.401058 0.104 Uiso 1 1 calc R U . . .
C39 C 0.2488(2) 0.8854(3) 0.36016(16) 0.0666(9) Uani 1 1 d . . . . .
H39 H 0.223847 0.885316 0.397130 0.080 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 1.428(2) . ?
S1 O3 1.420(3) . ?
S1 N2 1.628(2) . ?
S1 C32 1.752(4) . ?
O1 H1 0.8200 . ?
O1 C21 1.381(3) . ?
N1 C1 1.395(4) . ?
N1 C5AA 1.446(4) . ?
N1 C8 1.359(4) . ?
N2 C11 1.433(3) . ?
N2 C33 1.481(3) . ?
C1 C2 1.395(5) . ?
C1 C6 1.410(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.374(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.377(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.359(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.400(4) . ?
C5AA H5AA 0.9600 . ?
C5AA H5AB 0.9600 . ?
C5AA H5AC 0.9600 . ?
C6 C7 1.434(4) . ?
C7 C8 1.358(4) . ?
C7 C11 1.462(4) . ?
C8 C9 1.492(4) . ?
C9 H9 0.9800 . ?
C9 C10 1.532(4) . ?
C9 C18 1.527(3) . ?
C10 C11 1.355(3) . ?
C10 C12 1.477(4) . ?
C12 C13 1.382(4) . ?
C12 C17 1.389(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.384(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.346(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.354(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.386(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.378(3) . ?
C18 C23 1.388(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.390(4) . ?
C20 C21 1.399(4) . ?
C20 C24 1.537(4) . ?
C21 C22 1.404(3) . ?
C22 C23 1.385(3) . ?
C22 C28 1.542(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.536(4) . ?
C24 C26 1.540(4) . ?
C24 C27 1.547(4) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.534(4) . ?
C28 C30 1.521(4) . ?
C28 C31 1.527(4) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.495(4) . ?
C34 C35 1.366(4) . ?
C34 C39 1.364(4) . ?
C35 H35 0.9300 . ?
C35 C36 1.385(5) . ?
C36 H36 0.9300 . ?
C36 C37 1.345(5) . ?
C37 H37 0.9300 . ?
C37 C38 1.355(5) . ?
C38 H38 0.9300 . ?
C38 C39 1.372(5) . ?
C39 H39 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
O2 S1 N2 106.92(12) . . ?
O2 S1 C32 108.31(18) . . ?
O3 S1 O2 120.04(17) . . ?
O3 S1 N2 107.08(15) . . ?
O3 S1 C32 106.79(19) . . ?
N2 S1 C32 107.06(16) . . ?
C21 O1 H1 109.5 . . ?
C1 N1 C5AA 126.3(3) . . ?
C8 N1 C1 106.8(3) . . ?
C8 N1 C5AA 126.9(3) . . ?
C11 N2 S1 119.37(18) . . ?
C11 N2 C33 116.1(2) . . ?
C33 N2 S1 117.42(17) . . ?
N1 C1 C6 109.2(3) . . ?
C2 C1 N1 128.1(4) . . ?
C2 C1 C6 122.7(3) . . ?
C1 C2 H2 121.8 . . ?
C3 C2 C1 116.4(4) . . ?
C3 C2 H2 121.8 . . ?
C2 C3 H3 119.1 . . ?
C2 C3 C4 121.7(4) . . ?
C4 C3 H3 119.1 . . ?
C3 C4 H4 118.9 . . ?
C5 C4 C3 122.2(4) . . ?
C5 C4 H4 118.9 . . ?
C4 C5 H5 120.5 . . ?
C4 C5 C6 118.9(4) . . ?
C6 C5 H5 120.5 . . ?
N1 C5AA H5AA 109.5 . . ?
N1 C5AA H5AB 109.5 . . ?
N1 C5AA H5AC 109.5 . . ?
H5AA C5AA H5AB 109.5 . . ?
H5AA C5AA H5AC 109.5 . . ?
H5AB C5AA H5AC 109.5 . . ?
C1 C6 C7 105.2(3) . . ?
C5 C6 C1 118.0(3) . . ?
C5 C6 C7 136.8(3) . . ?
C6 C7 C11 146.0(3) . . ?
C8 C7 C6 107.3(3) . . ?
C8 C7 C11 106.7(2) . . ?
N1 C8 C9 135.5(3) . . ?
C7 C8 N1 111.5(3) . . ?
C7 C8 C9 112.9(3) . . ?
C8 C9 H9 109.5 . . ?
C8 C9 C10 100.5(2) . . ?
C8 C9 C18 113.8(2) . . ?
C10 C9 H9 109.5 . . ?
C18 C9 H9 109.5 . . ?
C18 C9 C10 113.5(2) . . ?
C11 C10 C9 109.4(2) . . ?
C11 C10 C12 128.1(3) . . ?
C12 C10 C9 122.4(2) . . ?
N2 C11 C7 123.7(2) . . ?
C10 C11 N2 125.8(3) . . ?
C10 C11 C7 110.5(3) . . ?
C13 C12 C10 123.0(3) . . ?
C13 C12 C17 117.3(3) . . ?
C17 C12 C10 119.7(3) . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.5(4) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 119.3 . . ?
C15 C14 C13 121.5(4) . . ?
C15 C14 H14 119.3 . . ?
C14 C15 H15 120.4 . . ?
C14 C15 C16 119.1(4) . . ?
C16 C15 H15 120.4 . . ?
C15 C16 H16 119.5 . . ?
C15 C16 C17 121.0(4) . . ?
C17 C16 H16 119.5 . . ?
C12 C17 H17 119.7 . . ?
C16 C17 C12 120.5(4) . . ?
C16 C17 H17 119.7 . . ?
C19 C18 C9 122.2(2) . . ?
C19 C18 C23 118.4(2) . . ?
C23 C18 C9 119.4(2) . . ?
C18 C19 H19 118.6 . . ?
C18 C19 C20 122.8(2) . . ?
C20 C19 H19 118.6 . . ?
C19 C20 C21 116.5(2) . . ?
C19 C20 C24 121.1(2) . . ?
C21 C20 C24 122.4(2) . . ?
O1 C21 C20 121.6(2) . . ?
O1 C21 C22 115.3(2) . . ?
C20 C21 C22 123.1(2) . . ?
C21 C22 C28 121.8(2) . . ?
C23 C22 C21 116.7(2) . . ?
C23 C22 C28 121.4(2) . . ?
C18 C23 H23 118.8 . . ?
C22 C23 C18 122.4(2) . . ?
C22 C23 H23 118.8 . . ?
C20 C24 C26 110.6(3) . . ?
C20 C24 C27 111.0(2) . . ?
C25 C24 C20 111.5(2) . . ?
C25 C24 C26 106.7(3) . . ?
C25 C24 C27 106.6(3) . . ?
C26 C24 C27 110.3(3) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C22 110.7(2) . . ?
C30 C28 C22 111.7(2) . . ?
C30 C28 C29 109.4(3) . . ?
C30 C28 C31 107.0(3) . . ?
C31 C28 C22 110.8(2) . . ?
C31 C28 C29 107.0(3) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
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 . . ?
S1 C32 H32A 109.5 . . ?
S1 C32 H32B 109.5 . . ?
S1 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N2 C33 H33A 108.9 . . ?
N2 C33 H33B 108.9 . . ?
N2 C33 C34 113.4(2) . . ?
H33A C33 H33B 107.7 . . ?
C34 C33 H33A 108.9 . . ?
C34 C33 H33B 108.9 . . ?
C35 C34 C33 121.6(3) . . ?
C39 C34 C33 121.4(3) . . ?
C39 C34 C35 117.0(3) . . ?
C34 C35 H35 119.4 . . ?
C34 C35 C36 121.3(3) . . ?
C36 C35 H35 119.4 . . ?
C35 C36 H36 119.9 . . ?
C37 C36 C35 120.2(4) . . ?
C37 C36 H36 119.9 . . ?
C36 C37 H37 120.2 . . ?
C36 C37 C38 119.6(4) . . ?
C38 C37 H37 120.2 . . ?
C37 C38 H38 120.0 . . ?
C37 C38 C39 119.9(4) . . ?
C39 C38 H38 120.0 . . ?
C34 C39 C38 122.0(4) . . ?
C34 C39 H39 119.0 . . ?
C38 C39 H39 119.0 . . ?

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 N2 C11 C7 -95.2(3) . . . . ?
S1 N2 C11 C10 84.0(3) . . . . ?
S1 N2 C33 C34 -127.7(2) . . . . ?
O1 C21 C22 C23 179.3(3) . . . . ?
O1 C21 C22 C28 -0.9(4) . . . . ?
O2 S1 N2 C11 -31.5(3) . . . . ?
O2 S1 N2 C33 179.1(2) . . . . ?
O3 S1 N2 C11 -161.4(2) . . . . ?
O3 S1 N2 C33 49.2(3) . . . . ?
N1 C1 C2 C3 -179.8(4) . . . . ?
N1 C1 C6 C5 179.8(3) . . . . ?
N1 C1 C6 C7 -0.1(3) . . . . ?
N1 C8 C9 C10 -178.7(3) . . . . ?
N1 C8 C9 C18 -57.0(4) . . . . ?
N2 C33 C34 C35 88.0(4) . . . . ?
N2 C33 C34 C39 -94.2(3) . . . . ?
C1 N1 C8 C7 0.6(3) . . . . ?
C1 N1 C8 C9 176.2(3) . . . . ?
C1 C2 C3 C4 -1.8(8) . . . . ?
C1 C6 C7 C8 0.4(3) . . . . ?
C1 C6 C7 C11 -178.9(4) . . . . ?
C2 C1 C6 C5 -1.7(5) . . . . ?
C2 C1 C6 C7 178.3(3) . . . . ?
C2 C3 C4 C5 1.3(9) . . . . ?
C3 C4 C5 C6 -0.9(8) . . . . ?
C4 C5 C6 C1 1.1(6) . . . . ?
C4 C5 C6 C7 -179.0(4) . . . . ?
C5 C6 C7 C8 -179.5(4) . . . . ?
C5 C6 C7 C11 1.2(7) . . . . ?
C5AA N1 C1 C2 2.3(5) . . . . ?
C5AA N1 C1 C6 -179.4(3) . . . . ?
C5AA N1 C8 C7 179.7(3) . . . . ?
C5AA N1 C8 C9 -4.7(5) . . . . ?
C6 C1 C2 C3 2.1(6) . . . . ?
C6 C7 C8 N1 -0.7(3) . . . . ?
C6 C7 C8 C9 -177.3(2) . . . . ?
C6 C7 C11 N2 -1.7(6) . . . . ?
C6 C7 C11 C10 179.0(4) . . . . ?
C7 C8 C9 C10 -3.1(3) . . . . ?
C7 C8 C9 C18 118.6(3) . . . . ?
C8 N1 C1 C2 -178.6(3) . . . . ?
C8 N1 C1 C6 -0.3(3) . . . . ?
C8 C7 C11 N2 179.0(2) . . . . ?
C8 C7 C11 C10 -0.3(3) . . . . ?
C8 C9 C10 C11 2.8(3) . . . . ?
C8 C9 C10 C12 -172.7(2) . . . . ?
C8 C9 C18 C19 144.8(3) . . . . ?
C8 C9 C18 C23 -34.8(4) . . . . ?
C9 C10 C11 N2 179.1(2) . . . . ?
C9 C10 C11 C7 -1.7(3) . . . . ?
C9 C10 C12 C13 -150.0(3) . . . . ?
C9 C10 C12 C17 31.1(4) . . . . ?
C9 C18 C19 C20 178.8(3) . . . . ?
C9 C18 C23 C22 -179.9(3) . . . . ?
C10 C9 C18 C19 -101.1(3) . . . . ?
C10 C9 C18 C23 79.4(3) . . . . ?
C10 C12 C13 C14 -176.2(3) . . . . ?
C10 C12 C17 C16 176.6(3) . . . . ?
C11 N2 C33 C34 81.9(3) . . . . ?
C11 C7 C8 N1 178.9(2) . . . . ?
C11 C7 C8 C9 2.3(3) . . . . ?
C11 C10 C12 C13 35.4(4) . . . . ?
C11 C10 C12 C17 -143.5(3) . . . . ?
C12 C10 C11 N2 -5.8(4) . . . . ?
C12 C10 C11 C7 173.5(2) . . . . ?
C12 C13 C14 C15 -1.2(6) . . . . ?
C13 C12 C17 C16 -2.3(4) . . . . ?
C13 C14 C15 C16 -0.8(6) . . . . ?
C14 C15 C16 C17 1.3(6) . . . . ?
C15 C16 C17 C12 0.3(6) . . . . ?
C17 C12 C13 C14 2.7(5) . . . . ?
C18 C9 C10 C11 -119.1(2) . . . . ?
C18 C9 C10 C12 65.4(3) . . . . ?
C18 C19 C20 C21 1.5(4) . . . . ?
C18 C19 C20 C24 -177.3(3) . . . . ?
C19 C18 C23 C22 0.5(4) . . . . ?
C19 C20 C21 O1 179.6(3) . . . . ?
C19 C20 C21 C22 -0.2(4) . . . . ?
C19 C20 C24 C25 -2.3(4) . . . . ?
C19 C20 C24 C26 116.3(3) . . . . ?
C19 C20 C24 C27 -120.9(3) . . . . ?
C20 C21 C22 C23 -0.9(4) . . . . ?
C20 C21 C22 C28 178.9(3) . . . . ?
C21 C20 C24 C25 178.9(3) . . . . ?
C21 C20 C24 C26 -62.5(4) . . . . ?
C21 C20 C24 C27 60.3(4) . . . . ?
C21 C22 C23 C18 0.8(4) . . . . ?
C21 C22 C28 C29 62.9(4) . . . . ?
C21 C22 C28 C30 -59.3(4) . . . . ?
C21 C22 C28 C31 -178.5(3) . . . . ?
C23 C18 C19 C20 -1.7(4) . . . . ?
C23 C22 C28 C29 -117.3(3) . . . . ?
C23 C22 C28 C30 120.5(3) . . . . ?
C23 C22 C28 C31 1.3(4) . . . . ?
C24 C20 C21 O1 -1.6(4) . . . . ?
C24 C20 C21 C22 178.6(3) . . . . ?
C28 C22 C23 C18 -179.1(3) . . . . ?
C32 S1 N2 C11 84.4(3) . . . . ?
C32 S1 N2 C33 -65.0(3) . . . . ?
C33 N2 C11 C7 54.6(3) . . . . ?
C33 N2 C11 C10 -126.2(3) . . . . ?
C33 C34 C35 C36 176.6(3) . . . . ?
C33 C34 C39 C38 -177.0(3) . . . . ?
C34 C35 C36 C37 0.4(6) . . . . ?
C35 C34 C39 C38 1.0(5) . . . . ?
C35 C36 C37 C38 0.9(6) . . . . ?
C36 C37 C38 C39 -1.3(6) . . . . ?
C37 C38 C39 C34 0.3(6) . . . . ?
C39 C34 C35 C36 -1.3(5) . . . . ?


_olex2_date_sample_data_collection 2018-09-10
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane and methanol'
####################################################################### 
# 
# 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_Compound_3fa
_database_code_depnum_ccdc_archive 'CCDC 2152048'
loop_
_audit_author_name
_audit_author_address
'Chun-An Fan'
;Lanzhou University
China
;
_audit_update_record             
;
2022-02-15 deposited with the CCDC.	2022-07-04 downloaded from the CCDC.
;
_audit_creation_date             2021-11-01
_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        'Compound 3fa'
_chemical_formula_moiety         'C46 H47 F N2 O4 S'
_chemical_formula_sum            'C46 H47 F N2 O4 S'
_chemical_formula_weight         742.91
_chemical_melting_point          472.15-473.15
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'
F F 0.0727 0.0534 '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                   12.2295(10)
_cell_length_b                   12.9142(10)
_cell_length_c                   14.2096(12)
_cell_angle_alpha                95.174(7)
_cell_angle_beta                 99.059(7)
_cell_angle_gamma                113.378(8)
_cell_volume                     2005.2(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4921
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      69.9740
_cell_measurement_theta_min      4.5140
_shelx_estimated_absorpt_T_max   0.906
_shelx_estimated_absorpt_T_min   0.850
_exptl_absorpt_coefficient_mu    1.117
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.19321
_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            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             788
_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  0.0213
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12108
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        66.591
_diffrn_reflns_theta_max         66.591
_diffrn_reflns_theta_min         4.524
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    121.00 178.00   1.50    1.50    --  108.00  12.00 120.00   38
  2  ω     86.00 176.00   1.50    1.50    --  108.00  63.00 150.00   60
  3  ω    112.00 148.00   1.50    1.50    --  108.00 178.00 -60.00   24
  4  ω     59.00  86.00   1.50    1.50    --   54.00  77.00   0.00   18
  5  ω     34.00  59.50   1.50    1.50    --   54.00  77.00  30.00   17
  6  ω     31.00 121.00   1.50    1.50    --   54.00  77.00  60.00   60
  7  ω     58.00  89.50   1.50    1.50    --  108.00 178.00 -60.00   21
  8  ω     31.00 124.00   1.50    1.50    --   54.00  77.00 -60.00   62
  9  ω     74.00 104.00   1.50    1.50    --  108.00  25.00-120.00   20
 10  ω    118.00 178.00   1.50    1.50    --  108.00  25.00-120.00   40
 11  ω     56.00 114.50   1.50    1.50    --  108.00 -63.00-120.00   39
 12  ω     54.00 126.00   1.50    1.50    --  108.00 -38.00   0.00   48
 13  ω     52.00 115.00   1.50    1.50    --  108.00-111.00 -90.00   42
 14  ω     57.00 132.00   1.50    1.50    --  108.00 -77.00  30.00   50
 15  ω     85.00 112.00   1.50    1.50    --  108.00-111.00 150.00   18
 16  ω     50.00 129.50   1.50    1.50    --  108.00 -50.00 120.00   53
 17  ω     44.00  75.50   1.50    1.50    --  108.00  12.00 120.00   21
 18  ω     30.00  55.50   1.50    1.50    --   54.00  77.00   0.00   17
 19  ω     27.00  60.00   1.50    1.50    --    0.00  38.00 120.00   22
 20  ω     42.00 111.00   1.50    1.50    --  108.00-111.00  30.00   46
 21  ω     38.00  68.00   1.50    1.50    --  108.00 -50.00   0.00   20
 22  ω     24.00 111.00   1.50    1.50    --   54.00-125.00 -90.00   58
 23  ω     39.00 133.50   1.50    1.50    --  108.00 -38.00-150.00   63
 24  ω     39.00 112.50   1.50    1.50    --   54.00  57.00-150.00   49
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0886826000
_diffrn_orient_matrix_UB_12      0.0072887000
_diffrn_orient_matrix_UB_13      0.0929075000
_diffrn_orient_matrix_UB_21      0.1065364000
_diffrn_orient_matrix_UB_22      0.0873089000
_diffrn_orient_matrix_UB_23      -0.0357774000
_diffrn_orient_matrix_UB_31      -0.0224151000
_diffrn_orient_matrix_UB_32      0.0985340000
_diffrn_orient_matrix_UB_33      0.0499437000
_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                5780
_reflns_number_total             6924
_reflns_odcompleteness_completeness 97.74
_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 1.171.38.43f (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 (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    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.213
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.036
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     500
_refine_ls_number_reflns         6924
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0478
_refine_ls_restrained_S_all      1.027
_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)+(0.0685P)²+0.4647P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1251
_refine_ls_wR_factor_ref         0.1348
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 H43A-H12
 2 with sigma of 0.01
 H12-H53C
 2 with sigma of 0.01
2.a Ternary CH refined with riding coordinates:
 C28(H28)
2.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C13(H13), C15(H15), C20(H20), C21(H21), C24(H24), C25(H25),
 C26(H26), C27(H27), C29(H29), C31(H31), C34(H34), C35(H35), C37(H37), C41(H41),
  C50(H50), C1AA(H1AA), C0AA(H0AA)
2.c Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C38(H38A,H38B,H38C), C42(H42A,H42B,H42C), C43(H43A,H43B,
 H43C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C52(H52A,H52B,H52C), C53(H53A,
 H53B,H53C), C60(H60A,H60B,H60C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.24065(4) 0.48854(4) 0.16902(3) 0.04650(14) Uani 1 1 d . . . . .
N1 N 0.25767(14) 0.36831(12) 0.14616(10) 0.0424(3) Uani 1 1 d . . . . .
O2 O 0.12956(14) 0.32165(16) -0.04130(11) 0.0715(4) Uani 1 1 d . . . . .
O3 O 0.31896(13) 0.55411(12) 0.25924(11) 0.0602(4) Uani 1 1 d . . . . .
F4 F 0.76503(13) 0.70456(13) 0.35395(11) 0.0856(4) Uani 1 1 d . . . . .
C5 C 0.23853(17) 0.06890(15) 0.32939(13) 0.0455(4) Uani 1 1 d . . . . .
C6 C 0.50099(17) 0.44185(16) 0.34439(12) 0.0448(4) Uani 1 1 d . . . . .
C8 C 0.24513(19) 0.32863(18) -0.02930(14) 0.0546(5) Uani 1 1 d . . . . .
N9 N 0.45200(15) 0.30930(14) 0.44536(11) 0.0504(4) Uani 1 1 d . . . . .
C10 C 0.42841(19) 0.35892(19) 0.08178(15) 0.0558(5) Uani 1 1 d . . . . .
H10 H 0.472422 0.374239 0.144904 0.067 Uiso 1 1 calc R U . . .
C11 C 0.09014(17) 0.44223(16) 0.18529(13) 0.0444(4) Uani 1 1 d . . . . .
O12 O 0.27533(19) -0.23675(15) 0.32062(18) 0.0854(6) Uani 1 1 d . . . . .
C13 C 0.2997(3) 0.3138(2) -0.10516(15) 0.0689(6) Uani 1 1 d . . . . .
H13 H 0.257039 0.299025 -0.168666 0.083 Uiso 1 1 calc R U . . .
C14 C 0.05938(18) 0.14375(17) 0.19019(15) 0.0521(5) Uani 1 1 d . . . . .
C15 C 0.7317(2) 0.5717(2) 0.46159(16) 0.0653(6) Uani 1 1 d . . . . .
H15 H 0.809193 0.616579 0.498859 0.078 Uiso 1 1 calc R U . . .
C16 C 0.38008(16) 0.35577(15) 0.30667(12) 0.0428(4) Uani 1 1 d . . . . .
C17 C 0.31148(17) 0.35242(16) 0.06556(13) 0.0457(4) Uani 1 1 d . . . . .
C18 C 0.18408(17) 0.21539(15) 0.24469(13) 0.0439(4) Uani 1 1 d . . . . .
C19 C 0.26583(19) -0.13417(17) 0.32040(16) 0.0542(5) Uani 1 1 d . . . . .
C20 C 0.6579(2) 0.4735(2) 0.48950(15) 0.0589(5) Uani 1 1 d . . . . .
H20 H 0.683838 0.450741 0.545846 0.071 Uiso 1 1 calc R U . . .
C21 C 0.30472(18) 0.04483(16) 0.26686(14) 0.0485(4) Uani 1 1 d . . . . .
H21 H 0.339059 0.097563 0.227697 0.058 Uiso 1 1 calc R U . . .
C22 C 0.35576(17) 0.28043(16) 0.36986(12) 0.0452(4) Uani 1 1 d . . . . .
C23 C 0.19988(19) -0.11198(17) 0.38538(15) 0.0532(5) Uani 1 1 d . . . . .
C24 C -0.1195(2) 0.3894(3) 0.12145(19) 0.0880(9) Uani 1 1 d . . . . .
H24 H -0.182037 0.375375 0.068648 0.106 Uiso 1 1 calc R U . . .
C25 C -0.0519(2) 0.3997(2) 0.28791(17) 0.0677(6) Uani 1 1 d . . . . .
H25 H -0.067962 0.392204 0.349372 0.081 Uiso 1 1 calc R U . . .
C26 C 0.06612(19) 0.4313(2) 0.27569(15) 0.0604(5) Uani 1 1 d . . . . .
H26 H 0.128713 0.444991 0.328325 0.072 Uiso 1 1 calc R U . . .
C27 C 0.0236(2) 0.1336(2) 0.0913(2) 0.0848(8) Uani 1 1 d . . . . .
H27 H 0.079870 0.174776 0.056504 0.102 Uiso 1 1 calc R U . . .
C28 C 0.23263(17) 0.18428(15) 0.33950(13) 0.0457(4) Uani 1 1 d . . . . .
H28 H 0.183277 0.187828 0.386721 0.055 Uiso 1 1 calc R U . . .
C29 C 0.57786(18) 0.54270(18) 0.31793(14) 0.0527(5) Uani 1 1 d . . . . .
H29 H 0.553743 0.567403 0.262092 0.063 Uiso 1 1 calc R U . . .
C30 C -0.1463(2) 0.3792(2) 0.21175(17) 0.0636(5) Uani 1 1 d . . . . .
C31 C -0.0026(2) 0.4199(3) 0.10745(16) 0.0774(8) Uani 1 1 d . . . . .
H31 H 0.013286 0.425249 0.045768 0.093 Uiso 1 1 calc R U . . .
C32 C 0.32142(18) -0.05595(17) 0.26085(14) 0.0504(4) Uani 1 1 d . . . . .
C33 C 0.27099(16) 0.31323(15) 0.22797(12) 0.0405(4) Uani 1 1 d . . . . .
C34 C 0.18774(18) -0.00936(17) 0.38761(14) 0.0515(4) Uani 1 1 d . . . . .
H34 H 0.143798 0.007235 0.429856 0.062 Uiso 1 1 calc R U . . .
C35 C 0.4813(2) 0.3430(2) 0.00575(17) 0.0708(6) Uani 1 1 d . . . . .
H35 H 0.560173 0.347467 0.017494 0.085 Uiso 1 1 calc R U . . .
C36 C 0.0560(3) 0.2871(4) -0.1360(2) 0.1208(14) Uani 1 1 d . . . . .
H36A H 0.095071 0.339298 -0.176836 0.181 Uiso 1 1 calc R U . . .
H36B H -0.021994 0.287245 -0.133955 0.181 Uiso 1 1 calc R U . . .
H36C H 0.045283 0.211418 -0.161248 0.181 Uiso 1 1 calc R U . . .
C37 C 0.4163(3) 0.3208(2) -0.08675(17) 0.0749(7) Uani 1 1 d . . . . .
H37 H 0.451532 0.310168 -0.138115 0.090 Uiso 1 1 calc R U . . .
C38 C 0.4588(2) 0.2467(2) 0.52422(15) 0.0646(6) Uani 1 1 d . . . . .
H38A H 0.380996 0.215299 0.542014 0.097 Uiso 1 1 calc R U . . .
H38B H 0.519294 0.297541 0.578769 0.097 Uiso 1 1 calc R U . . .
H38C H 0.480576 0.185764 0.504066 0.097 Uiso 1 1 calc R U . . .
C39 C 0.54325(18) 0.40893(17) 0.43141(13) 0.0489(4) Uani 1 1 d . . . . .
C40 C 0.4007(2) -0.0772(2) 0.19414(17) 0.0622(5) Uani 1 1 d . . . . .
C41 C -0.0273(2) 0.0766(3) 0.2374(2) 0.0887(9) Uani 1 1 d . . . . .
H41 H -0.006186 0.078790 0.303563 0.106 Uiso 1 1 calc R U . . .
C42 C 0.0809(3) -0.1499(3) 0.5187(2) 0.0944(9) Uani 1 1 d . . . . .
H42A H 0.136896 -0.078113 0.557913 0.142 Uiso 1 1 calc R U . . .
H42B H 0.047369 -0.204388 0.559655 0.142 Uiso 1 1 calc R U . . .
H42C H 0.016381 -0.139529 0.478679 0.142 Uiso 1 1 calc R U . . .
C43 C 0.3236(3) -0.1780(2) 0.1121(2) 0.0862(8) Uani 1 1 d . . . . .
H43A H 0.286511 -0.246044 0.138971 0.129 Uiso 1 1 calc DR U . . .
H43B H 0.374689 -0.189142 0.071155 0.129 Uiso 1 1 calc R U . . .
H43C H 0.261215 -0.162001 0.074934 0.129 Uiso 1 1 calc R U . . .
C44 C 0.69037(19) 0.60399(19) 0.37744(16) 0.0603(5) Uani 1 1 d . . . . .
C45 C -0.2742(2) 0.3487(3) 0.2274(3) 0.1052(11) Uani 1 1 d . . . . .
H45A H -0.297382 0.409839 0.215038 0.158 Uiso 1 1 calc R U . . .
H45B H -0.276808 0.337101 0.292914 0.158 Uiso 1 1 calc R U . . .
H45C H -0.329633 0.279756 0.184054 0.158 Uiso 1 1 calc R U . . .
C46 C 0.4585(3) 0.0265(3) 0.1452(2) 0.0980(10) Uani 1 1 d . . . . .
H46A H 0.395450 0.041844 0.108163 0.147 Uiso 1 1 calc R U . . .
H46B H 0.506131 0.010647 0.103136 0.147 Uiso 1 1 calc R U . . .
H46C H 0.509975 0.092056 0.193592 0.147 Uiso 1 1 calc R U . . .
C47 C 0.1474(2) -0.1936(2) 0.45558(18) 0.0669(6) Uani 1 1 d . . . . .
C52 C 0.2526(3) -0.2053(3) 0.5224(3) 0.1120(12) Uani 1 1 d . . . . .
H52A H 0.285970 -0.247039 0.485591 0.168 Uiso 1 1 calc R U . . .
H52B H 0.222484 -0.245476 0.573004 0.168 Uiso 1 1 calc R U . . .
H52C H 0.315018 -0.130531 0.550237 0.168 Uiso 1 1 calc R U . . .
C53 C 0.5052(3) -0.0988(3) 0.2524(2) 0.0938(9) Uani 1 1 d . . . . .
H53A H 0.547089 -0.039259 0.307667 0.141 Uiso 1 1 calc R U . . .
H53B H 0.561255 -0.099162 0.212258 0.141 Uiso 1 1 calc R U . . .
H53C H 0.472098 -0.171424 0.273587 0.141 Uiso 1 1 calc DR U . . .
O56 O 0.25250(15) 0.54064(13) 0.08445(11) 0.0663(4) Uani 1 1 d . . . . .
C60 C 0.0555(3) -0.3111(2) 0.4009(3) 0.0954(9) Uani 1 1 d . . . . .
H60A H -0.010278 -0.303294 0.360080 0.143 Uiso 1 1 calc R U . . .
H60B H 0.024037 -0.360090 0.446245 0.143 Uiso 1 1 calc R U . . .
H60C H 0.094875 -0.343947 0.361937 0.143 Uiso 1 1 calc R U . . .
C50 C -0.1784(3) 0.0008(3) 0.0918(3) 0.1072(11) Uani 1 1 d . . . . .
H50 H -0.258111 -0.045339 0.059357 0.129 Uiso 1 1 calc R U . . .
C1AA C -0.0948(3) 0.0631(3) 0.0431(3) 0.1079(12) Uani 1 1 d . . . . .
H1AA H -0.117182 0.058510 -0.023310 0.129 Uiso 1 1 calc R U . . .
C0AA C -0.1444(3) 0.0067(3) 0.1877(3) 0.1163(13) Uani 1 1 d . . . . .
H0AA H -0.200892 -0.037191 0.221159 0.140 Uiso 1 1 calc R U . . .
H12 H 0.2955(12) -0.246(3) 0.2794(8) 0.095(12) Uiso 1 1 d 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 N1 1.6571(15) . ?
S1 O3 1.4324(15) . ?
S1 C11 1.7563(19) . ?
S1 O56 1.4287(15) . ?
N1 C17 1.445(2) . ?
N1 C33 1.437(2) . ?
O2 C8 1.362(3) . ?
O2 C36 1.418(3) . ?
F4 C44 1.366(3) . ?
C5 C21 1.385(3) . ?
C5 C28 1.515(2) . ?
C5 C34 1.381(3) . ?
C6 C16 1.431(3) . ?
C6 C29 1.396(3) . ?
C6 C39 1.430(3) . ?
C8 C13 1.391(3) . ?
C8 C17 1.398(3) . ?
N9 C22 1.363(2) . ?
N9 C38 1.451(3) . ?
N9 C39 1.384(3) . ?
C10 H10 0.9300 . ?
C10 C17 1.379(3) . ?
C10 C35 1.383(3) . ?
C11 C26 1.369(3) . ?
C11 C31 1.372(3) . ?
O12 C19 1.375(2) . ?
O12 H12 0.688(15) . ?
C13 H13 0.9300 . ?
C13 C37 1.373(4) . ?
C14 C18 1.470(3) . ?
C14 C27 1.382(3) . ?
C14 C41 1.387(3) . ?
C15 H15 0.9300 . ?
C15 C20 1.370(3) . ?
C15 C44 1.388(3) . ?
C16 C22 1.361(3) . ?
C16 C33 1.473(2) . ?
C18 C28 1.538(3) . ?
C18 C33 1.360(3) . ?
C19 C23 1.398(3) . ?
C19 C32 1.410(3) . ?
C20 H20 0.9300 . ?
C20 C39 1.388(3) . ?
C21 H21 0.9300 . ?
C21 C32 1.393(3) . ?
C22 C28 1.487(3) . ?
C23 C34 1.389(3) . ?
C23 C47 1.540(3) . ?
C24 H24 0.9300 . ?
C24 C30 1.378(4) . ?
C24 C31 1.377(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.380(3) . ?
C25 C30 1.373(3) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C27 C1AA 1.387(4) . ?
C28 H28 0.9800 . ?
C29 H29 0.9300 . ?
C29 C44 1.372(3) . ?
C30 C45 1.513(3) . ?
C31 H31 0.9300 . ?
C32 C40 1.538(3) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C35 C37 1.365(4) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37 0.9300 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C40 C43 1.533(3) . ?
C40 C46 1.532(3) . ?
C40 C53 1.546(4) . ?
C41 H41 0.9300 . ?
C41 C0AA 1.380(4) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C42 C47 1.512(4) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 C52 1.541(4) . ?
C47 C60 1.526(4) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C50 H50 0.9300 . ?
C50 C1AA 1.357(5) . ?
C50 C0AA 1.348(5) . ?
C1AA H1AA 0.9300 . ?
C0AA H0AA 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
N1 S1 C11 103.94(8) . . ?
O3 S1 N1 109.71(8) . . ?
O3 S1 C11 107.08(9) . . ?
O56 S1 N1 107.00(8) . . ?
O56 S1 O3 118.31(10) . . ?
O56 S1 C11 109.89(9) . . ?
C17 N1 S1 118.83(12) . . ?
C33 N1 S1 115.68(11) . . ?
C33 N1 C17 119.48(14) . . ?
C8 O2 C36 118.3(2) . . ?
C21 C5 C28 119.77(16) . . ?
C34 C5 C21 118.96(17) . . ?
C34 C5 C28 121.03(16) . . ?
C29 C6 C16 136.13(17) . . ?
C29 C6 C39 118.52(17) . . ?
C39 C6 C16 105.33(17) . . ?
O2 C8 C13 124.0(2) . . ?
O2 C8 C17 117.05(17) . . ?
C13 C8 C17 118.9(2) . . ?
C22 N9 C38 126.75(18) . . ?
C22 N9 C39 106.79(15) . . ?
C39 N9 C38 126.45(17) . . ?
C17 C10 H10 119.4 . . ?
C17 C10 C35 121.1(2) . . ?
C35 C10 H10 119.4 . . ?
C26 C11 S1 120.06(15) . . ?
C26 C11 C31 120.26(19) . . ?
C31 C11 S1 119.67(16) . . ?
C19 O12 H12 106(3) . . ?
C8 C13 H13 119.8 . . ?
C37 C13 C8 120.3(2) . . ?
C37 C13 H13 119.8 . . ?
C27 C14 C18 123.4(2) . . ?
C27 C14 C41 116.7(2) . . ?
C41 C14 C18 119.8(2) . . ?
C20 C15 H15 120.2 . . ?
C20 C15 C44 119.7(2) . . ?
C44 C15 H15 120.2 . . ?
C6 C16 C33 146.62(17) . . ?
C22 C16 C6 106.86(16) . . ?
C22 C16 C33 106.52(16) . . ?
C8 C17 N1 120.45(17) . . ?
C10 C17 N1 120.16(16) . . ?
C10 C17 C8 119.39(17) . . ?
C14 C18 C28 119.77(16) . . ?
C33 C18 C14 130.93(17) . . ?
C33 C18 C28 109.27(16) . . ?
O12 C19 C23 115.04(19) . . ?
O12 C19 C32 122.33(19) . . ?
C23 C19 C32 122.61(17) . . ?
C15 C20 H20 120.9 . . ?
C15 C20 C39 118.2(2) . . ?
C39 C20 H20 120.9 . . ?
C5 C21 H21 119.0 . . ?
C5 C21 C32 122.00(17) . . ?
C32 C21 H21 119.0 . . ?
N9 C22 C28 134.75(17) . . ?
C16 C22 N9 112.06(17) . . ?
C16 C22 C28 113.16(16) . . ?
C19 C23 C47 122.40(18) . . ?
C34 C23 C19 117.08(18) . . ?
C34 C23 C47 120.45(18) . . ?
C30 C24 H24 119.2 . . ?
C31 C24 H24 119.2 . . ?
C31 C24 C30 121.6(2) . . ?
C26 C25 H25 119.1 . . ?
C30 C25 H25 119.1 . . ?
C30 C25 C26 121.8(2) . . ?
C11 C26 C25 119.32(19) . . ?
C11 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
C14 C27 H27 119.4 . . ?
C14 C27 C1AA 121.1(3) . . ?
C1AA C27 H27 119.4 . . ?
C5 C28 C18 114.99(15) . . ?
C5 C28 H28 109.6 . . ?
C18 C28 H28 109.6 . . ?
C22 C28 C5 112.04(15) . . ?
C22 C28 C18 100.81(15) . . ?
C22 C28 H28 109.6 . . ?
C6 C29 H29 121.3 . . ?
C44 C29 C6 117.47(19) . . ?
C44 C29 H29 121.3 . . ?
C24 C30 C45 121.5(2) . . ?
C25 C30 C24 117.6(2) . . ?
C25 C30 C45 120.9(2) . . ?
C11 C31 C24 119.4(2) . . ?
C11 C31 H31 120.3 . . ?
C24 C31 H31 120.3 . . ?
C19 C32 C40 122.51(18) . . ?
C21 C32 C19 116.92(17) . . ?
C21 C32 C40 120.54(18) . . ?
N1 C33 C16 124.82(16) . . ?
C18 C33 N1 124.94(16) . . ?
C18 C33 C16 110.23(16) . . ?
C5 C34 C23 122.40(18) . . ?
C5 C34 H34 118.8 . . ?
C23 C34 H34 118.8 . . ?
C10 C35 H35 120.4 . . ?
C37 C35 C10 119.2(2) . . ?
C37 C35 H35 120.4 . . ?
O2 C36 H36A 109.5 . . ?
O2 C36 H36B 109.5 . . ?
O2 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C13 C37 H37 119.5 . . ?
C35 C37 C13 121.1(2) . . ?
C35 C37 H37 119.5 . . ?
N9 C38 H38A 109.5 . . ?
N9 C38 H38B 109.5 . . ?
N9 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N9 C39 C6 108.96(16) . . ?
N9 C39 C20 128.92(18) . . ?
C20 C39 C6 122.1(2) . . ?
C32 C40 C53 110.6(2) . . ?
C43 C40 C32 110.9(2) . . ?
C43 C40 C53 110.4(2) . . ?
C46 C40 C32 111.09(18) . . ?
C46 C40 C43 106.0(2) . . ?
C46 C40 C53 107.6(2) . . ?
C14 C41 H41 119.5 . . ?
C0AA C41 C14 121.1(3) . . ?
C0AA C41 H41 119.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C47 C42 H42A 109.5 . . ?
C47 C42 H42B 109.5 . . ?
C47 C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
F4 C44 C15 117.88(19) . . ?
F4 C44 C29 118.1(2) . . ?
C29 C44 C15 124.0(2) . . ?
C30 C45 H45A 109.5 . . ?
C30 C45 H45B 109.5 . . ?
C30 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C40 C46 H46A 109.5 . . ?
C40 C46 H46B 109.5 . . ?
C40 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C23 C47 C52 109.1(2) . . ?
C42 C47 C23 112.17(19) . . ?
C42 C47 C52 107.8(3) . . ?
C42 C47 C60 106.5(2) . . ?
C60 C47 C23 111.2(2) . . ?
C60 C47 C52 110.0(3) . . ?
C47 C52 H52A 109.5 . . ?
C47 C52 H52B 109.5 . . ?
C47 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C40 C53 H53A 109.5 . . ?
C40 C53 H53B 109.5 . . ?
C40 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C47 C60 H60A 109.5 . . ?
C47 C60 H60B 109.5 . . ?
C47 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C1AA C50 H50 120.5 . . ?
C0AA C50 H50 120.5 . . ?
C0AA C50 C1AA 119.1(3) . . ?
C27 C1AA H1AA 119.6 . . ?
C50 C1AA C27 120.8(3) . . ?
C50 C1AA H1AA 119.6 . . ?
C41 C0AA H0AA 119.4 . . ?
C50 C0AA C41 121.2(3) . . ?
C50 C0AA H0AA 119.4 . . ?

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
S1 N1 C17 C8 -73.8(2) . . . . ?
S1 N1 C17 C10 107.24(19) . . . . ?
S1 N1 C33 C16 -71.88(19) . . . . ?
S1 N1 C33 C18 107.03(17) . . . . ?
S1 C11 C26 C25 177.12(19) . . . . ?
S1 C11 C31 C24 -176.6(2) . . . . ?
N1 S1 C11 C26 91.09(18) . . . . ?
N1 S1 C11 C31 -90.5(2) . . . . ?
O2 C8 C13 C37 -179.2(2) . . . . ?
O2 C8 C17 N1 0.1(3) . . . . ?
O2 C8 C17 C10 179.15(19) . . . . ?
O3 S1 N1 C17 -113.00(14) . . . . ?
O3 S1 N1 C33 39.60(15) . . . . ?
O3 S1 C11 C26 -25.00(19) . . . . ?
O3 S1 C11 C31 153.37(19) . . . . ?
C5 C21 C32 C19 1.1(3) . . . . ?
C5 C21 C32 C40 -177.02(19) . . . . ?
C6 C16 C22 N9 -1.0(2) . . . . ?
C6 C16 C22 C28 -179.27(14) . . . . ?
C6 C16 C33 N1 -1.6(4) . . . . ?
C6 C16 C33 C18 179.4(2) . . . . ?
C6 C29 C44 F4 -178.06(18) . . . . ?
C6 C29 C44 C15 0.0(3) . . . . ?
C8 C13 C37 C35 -0.4(4) . . . . ?
N9 C22 C28 C5 -55.5(3) . . . . ?
N9 C22 C28 C18 -178.30(19) . . . . ?
C10 C35 C37 C13 -0.1(4) . . . . ?
C11 S1 N1 C17 132.77(14) . . . . ?
C11 S1 N1 C33 -74.62(14) . . . . ?
O12 C19 C23 C34 -179.9(2) . . . . ?
O12 C19 C23 C47 3.0(3) . . . . ?
O12 C19 C32 C21 179.7(2) . . . . ?
O12 C19 C32 C40 -2.2(3) . . . . ?
C13 C8 C17 N1 -179.97(18) . . . . ?
C13 C8 C17 C10 -1.0(3) . . . . ?
C14 C18 C28 C5 61.7(2) . . . . ?
C14 C18 C28 C22 -177.57(15) . . . . ?
C14 C18 C33 N1 -1.7(3) . . . . ?
C14 C18 C33 C16 177.36(17) . . . . ?
C14 C27 C1AA C50 -0.9(6) . . . . ?
C14 C41 C0AA C50 0.3(6) . . . . ?
C15 C20 C39 C6 0.0(3) . . . . ?
C15 C20 C39 N9 -178.12(19) . . . . ?
C16 C6 C29 C44 178.5(2) . . . . ?
C16 C6 C39 N9 -0.61(19) . . . . ?
C16 C6 C39 C20 -179.09(17) . . . . ?
C16 C22 C28 C5 122.25(17) . . . . ?
C16 C22 C28 C18 -0.53(19) . . . . ?
C17 N1 C33 C16 80.5(2) . . . . ?
C17 N1 C33 C18 -100.6(2) . . . . ?
C17 C8 C13 C37 1.0(3) . . . . ?
C17 C10 C35 C37 0.1(4) . . . . ?
C18 C14 C27 C1AA 178.8(3) . . . . ?
C18 C14 C41 C0AA -178.6(3) . . . . ?
C19 C23 C34 C5 -0.5(3) . . . . ?
C19 C23 C47 C42 179.5(2) . . . . ?
C19 C23 C47 C52 60.1(3) . . . . ?
C19 C23 C47 C60 -61.3(3) . . . . ?
C19 C32 C40 C43 67.5(3) . . . . ?
C19 C32 C40 C46 -174.8(2) . . . . ?
C19 C32 C40 C53 -55.3(3) . . . . ?
C20 C15 C44 F4 177.7(2) . . . . ?
C20 C15 C44 C29 -0.4(4) . . . . ?
C21 C5 C28 C18 56.7(2) . . . . ?
C21 C5 C28 C22 -57.6(2) . . . . ?
C21 C5 C34 C23 -0.4(3) . . . . ?
C21 C32 C40 C43 -114.5(2) . . . . ?
C21 C32 C40 C46 3.2(3) . . . . ?
C21 C32 C40 C53 122.7(2) . . . . ?
C22 N9 C39 C6 0.0(2) . . . . ?
C22 N9 C39 C20 178.39(19) . . . . ?
C22 C16 C33 N1 179.39(15) . . . . ?
C22 C16 C33 C18 0.3(2) . . . . ?
C23 C19 C32 C21 -2.0(3) . . . . ?
C23 C19 C32 C40 176.0(2) . . . . ?
C26 C11 C31 C24 1.8(4) . . . . ?
C26 C25 C30 C24 1.0(4) . . . . ?
C26 C25 C30 C45 -177.9(3) . . . . ?
C27 C14 C18 C28 -152.7(2) . . . . ?
C27 C14 C18 C33 29.4(3) . . . . ?
C27 C14 C41 C0AA -2.3(5) . . . . ?
C28 C5 C21 C32 174.57(18) . . . . ?
C28 C5 C34 C23 -174.83(18) . . . . ?
C28 C18 C33 N1 -179.73(14) . . . . ?
C28 C18 C33 C16 -0.69(19) . . . . ?
C29 C6 C16 C22 -177.4(2) . . . . ?
C29 C6 C16 C33 3.6(4) . . . . ?
C29 C6 C39 N9 178.09(16) . . . . ?
C29 C6 C39 C20 -0.4(3) . . . . ?
C30 C24 C31 C11 -0.9(5) . . . . ?
C30 C25 C26 C11 -0.2(4) . . . . ?
C31 C11 C26 C25 -1.2(4) . . . . ?
C31 C24 C30 C25 -0.5(5) . . . . ?
C31 C24 C30 C45 178.4(3) . . . . ?
C32 C19 C23 C34 1.7(3) . . . . ?
C32 C19 C23 C47 -175.4(2) . . . . ?
C33 N1 C17 C8 134.70(19) . . . . ?
C33 N1 C17 C10 -44.3(2) . . . . ?
C33 C16 C22 N9 178.45(14) . . . . ?
C33 C16 C22 C28 0.2(2) . . . . ?
C33 C18 C28 C5 -119.97(17) . . . . ?
C33 C18 C28 C22 0.73(18) . . . . ?
C34 C5 C21 C32 0.1(3) . . . . ?
C34 C5 C28 C18 -128.9(2) . . . . ?
C34 C5 C28 C22 116.7(2) . . . . ?
C34 C23 C47 C42 2.5(3) . . . . ?
C34 C23 C47 C52 -116.9(3) . . . . ?
C34 C23 C47 C60 121.7(2) . . . . ?
C35 C10 C17 N1 179.5(2) . . . . ?
C35 C10 C17 C8 0.4(3) . . . . ?
C36 O2 C8 C13 5.9(4) . . . . ?
C36 O2 C8 C17 -174.2(3) . . . . ?
C38 N9 C22 C16 -178.26(18) . . . . ?
C38 N9 C22 C28 -0.5(3) . . . . ?
C38 N9 C39 C6 178.90(18) . . . . ?
C38 N9 C39 C20 -2.7(3) . . . . ?
C39 C6 C16 C22 0.94(19) . . . . ?
C39 C6 C16 C33 -178.1(2) . . . . ?
C39 C6 C29 C44 0.3(3) . . . . ?
C39 N9 C22 C16 0.6(2) . . . . ?
C39 N9 C22 C28 178.39(19) . . . . ?
C41 C14 C18 C28 23.4(3) . . . . ?
C41 C14 C18 C33 -154.5(2) . . . . ?
C41 C14 C27 C1AA 2.6(4) . . . . ?
C44 C15 C20 C39 0.3(3) . . . . ?
C47 C23 C34 C5 176.7(2) . . . . ?
O56 S1 N1 C17 16.52(16) . . . . ?
O56 S1 N1 C33 169.12(13) . . . . ?
O56 S1 C11 C26 -154.70(17) . . . . ?
O56 S1 C11 C31 23.7(2) . . . . ?
C1AA C50 C0AA C41 1.5(7) . . . . ?
C0AA C50 C1AA C27 -1.1(6) . . . . ?

_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 4.765
_oxdiff_exptl_absorpt_empirical_full_min 0.711
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane and methanol'
####################################################################### 
# 
# 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_Compound_3da
_database_code_depnum_ccdc_archive 'CCDC 2152046'
loop_
_audit_author_name
_audit_author_address
'Chun-An Fan'
;Lanzhou University
China
;
_audit_update_record             
;
2022-02-15 deposited with the CCDC.	2022-07-04 downloaded from the CCDC.
;
_audit_creation_date             2021-11-01
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        'Compound 3da'
_chemical_formula_moiety         'C47 H50 N2 O4 S'
_chemical_formula_sum            'C47 H50 N2 O4 S'
_chemical_formula_weight         738.95
_chemical_melting_point          471.15-472.15
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.54220(10)
_cell_length_b                   12.89340(10)
_cell_length_c                   30.3311(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.1050(10)
_cell_angle_gamma                90
_cell_volume                     4106.40(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    19259
_cell_measurement_temperature    302.48(10)
_cell_measurement_theta_max      76.0260
_cell_measurement_theta_min      2.9090
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.051
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78377
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.105a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.15
_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  0.0525
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            36576
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.396
_diffrn_reflns_theta_min         2.925
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      302.48(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     61.00  86.00   0.50    0.05    --  104.25-160.00  58.00   50
  2  ω     64.00  89.00   0.50    0.05    --   46.32-160.00  58.00   50
  3  ω     92.00 174.00   0.50    0.05    --  104.25  45.00  90.00  164
  4  ω     87.00 112.00   0.50    0.05    --   46.32 160.00  89.00   50
  5  ω     91.00 118.00   0.50    0.05    --  104.25 117.00 -62.00   54
  6  ω     27.00  52.00   0.50    0.05    --   46.32-117.00-149.00   50
  7  ω     33.00  88.00   0.50    0.05    --  104.25-125.00 -90.00  110
  8  ω     75.00 100.00   0.50    0.05    --  104.25 -94.00-120.00   50
  9  ω     32.00 108.00   0.50    0.05    --  104.25-117.00-149.00  152
 10  ω     34.00 108.00   0.50    0.05    --  104.25 -77.00-150.00  148
 11  ω     45.00  71.00   0.50    0.05    --  104.25 -61.00 -90.00   52
 12  ω     43.00  69.00   0.50    0.05    --  104.25 -61.00-120.00   52
 13  ω     36.00  73.00   0.50    0.05    --  104.25 -61.00-150.00   74
 14  ω    -28.00  29.00   0.50    0.05    --   46.32 -19.00 -90.00  114
 15  ω   -132.00 -82.00   0.50    0.05    -- -102.00 160.00  89.00  100
 16  ω    -98.00 -73.00   0.50    0.05    --  -46.32 160.00  89.00   50
 17  ω    -89.00 -14.00   0.50    0.05    --  -46.32 117.00 -62.00  150
 18  ω    -93.00 -68.00   0.50    0.05    -- -102.00 117.00 -62.00   50
 19  ω    -65.00 -29.00   0.50    0.05    -- -102.00  61.00  60.00   72
 20  ω    -60.00 -29.00   0.50    0.05    -- -102.00  61.00  30.00   62
 21  ω    -55.00 -30.00   0.50    0.05    -- -102.00  61.00-150.00   50
 22  ω    -25.00  29.00   0.50    0.05    --  -46.32  19.00  90.00  108
 23  ω    -62.00 -36.00   0.50    0.05    -- -102.00  61.00 120.00   52
 24  ω    -69.00 -43.00   0.50    0.05    -- -102.00  61.00 150.00   52
 25  ω   -153.00-125.00   0.50    0.05    -- -102.00 -15.00  90.00   56
 26  ω   -175.00 -93.00   0.50    0.05    -- -102.00 -15.00  30.00  164
 27  ω   -113.00 -88.00   0.50    0.05    -- -102.00 -15.00  90.00   50
 28  ω   -119.00 -24.00   0.50    0.05    --  -46.32 -77.00 150.00  190
 29  ω   -109.00 -84.00   0.50    0.05    --  -46.32-160.00  58.00   50
 30  ω   -107.00 -57.00   0.50    0.05    -- -102.00-160.00  58.00  100
 31  ω   -108.00 -74.00   0.50    0.05    --  -46.32-125.00 -30.00   68
 32  ω   -151.00-126.00   0.50    0.05    -- -102.00-117.00-149.00   50
;
_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      -0.1356758000
_diffrn_orient_matrix_UB_12      -0.0154052000
_diffrn_orient_matrix_UB_13      0.0140069000
_diffrn_orient_matrix_UB_21      0.0546170000
_diffrn_orient_matrix_UB_22      -0.0126279000
_diffrn_orient_matrix_UB_23      0.0485281000
_diffrn_orient_matrix_UB_31      -0.0118478000
_diffrn_orient_matrix_UB_32      0.1177958000
_diffrn_orient_matrix_UB_33      0.0070184000
_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                6721
_reflns_number_total             8265
_reflns_odcompleteness_completeness 99.88
_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 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.105a (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 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.239
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         8265
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0483
_refine_ls_restrained_S_all      1.083
_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)+(0.0678P)²+0.5730P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1294
_refine_ls_wR_factor_ref         0.1365
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C4(H4)
1.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C10(H10), C14(H14), C18(H18), C29(H29), C30(H30), C31(H31),
 C32(H32), C33(H33), C35(H35), C36(H36), C37(H37), C38(H38), C41(H41), C42(H42),
  C44(H44), C45(H45)
1.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,
 H27B,H27C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C)
1.d Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_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 0.54690(4) 0.71185(3) 0.64977(2) 0.04072(12) Uani 1 1 d . . . . .
O1 O 0.57952(17) -0.04518(10) 0.60128(7) 0.0896(6) Uani 1 1 d . . . . .
H1 H 0.513204 -0.078676 0.598229 0.134 Uiso 1 1 calc R U . . .
O2 O 0.52974(12) 0.72851(9) 0.60297(4) 0.0499(3) Uani 1 1 d . . . . .
O3 O 0.63147(13) 0.77647(8) 0.67683(4) 0.0534(3) Uani 1 1 d . . . . .
O4 O 0.57675(15) 0.62354(11) 0.74552(4) 0.0641(4) Uani 1 1 d . . . . .
N1 N 0.59659(12) 0.59030(9) 0.65725(4) 0.0375(3) Uani 1 1 d . . . . .
N2 N 0.65779(14) 0.43826(10) 0.51669(4) 0.0441(3) Uani 1 1 d . . . . .
C1 C 0.57345(14) 0.52047(11) 0.62048(5) 0.0352(3) Uani 1 1 d . . . . .
C2 C 0.64231(15) 0.52266(11) 0.58095(5) 0.0383(3) Uani 1 1 d . . . . .
C3 C 0.59812(15) 0.44253(11) 0.55476(5) 0.0380(3) Uani 1 1 d . . . . .
C4 C 0.49370(15) 0.38369(11) 0.57385(5) 0.0376(3) Uani 1 1 d . . . . .
H4 H 0.414211 0.394738 0.555119 0.045 Uiso 1 1 calc R U . . .
C5 C 0.48623(14) 0.44238(11) 0.61772(5) 0.0358(3) Uani 1 1 d . . . . .
C6 C 0.73667(15) 0.57561(12) 0.55812(5) 0.0424(4) Uani 1 1 d . . . . .
C7 C 0.81484(18) 0.66284(15) 0.56585(7) 0.0569(5) Uani 1 1 d . . . . .
H7 H 0.811715 0.701720 0.591555 0.068 Uiso 1 1 calc R U . . .
C8 C 0.8966(2) 0.69007(17) 0.53464(8) 0.0671(6) Uani 1 1 d . . . . .
H8 H 0.948047 0.748151 0.539838 0.081 Uiso 1 1 calc R U . . .
C9 C 0.90521(18) 0.63421(17) 0.49567(7) 0.0628(5) Uani 1 1 d . . . . .
C10 C 0.82861(18) 0.54815(16) 0.48722(6) 0.0558(5) Uani 1 1 d . . . . .
H10 H 0.833138 0.509809 0.461436 0.067 Uiso 1 1 calc R U . . .
C11 C 0.74437(16) 0.51994(13) 0.51813(6) 0.0448(4) Uani 1 1 d . . . . .
C12 C 0.9961(2) 0.6675(2) 0.46237(9) 0.0864(8) Uani 1 1 d . . . . .
H12A H 0.955120 0.717819 0.442553 0.130 Uiso 1 1 calc R U . . .
H12B H 1.019822 0.608282 0.445795 0.130 Uiso 1 1 calc R U . . .
H12C H 1.070817 0.697641 0.477652 0.130 Uiso 1 1 calc R U . . .
C13 C 0.51546(15) 0.26759(11) 0.57971(5) 0.0372(3) Uani 1 1 d . . . . .
C14 C 0.42099(15) 0.19728(11) 0.56642(5) 0.0394(3) Uani 1 1 d . . . . .
H14 H 0.345041 0.221663 0.552176 0.047 Uiso 1 1 calc R U . . .
C15 C 0.43548(16) 0.09094(11) 0.57360(5) 0.0418(3) Uani 1 1 d . . . . .
C16 C 0.55322(17) 0.05765(12) 0.59386(6) 0.0469(4) Uani 1 1 d . . . . .
C17 C 0.65262(15) 0.12621(12) 0.60717(6) 0.0437(4) Uani 1 1 d . . . . .
C18 C 0.62955(15) 0.23141(12) 0.60001(5) 0.0410(3) Uani 1 1 d . . . . .
H18 H 0.692892 0.278885 0.609180 0.049 Uiso 1 1 calc R U . . .
C19 C 0.78226(17) 0.08741(14) 0.62835(7) 0.0576(5) Uani 1 1 d . . . . .
C20 C 0.8734(2) 0.17768(19) 0.64062(10) 0.0854(8) Uani 1 1 d . . . . .
H20A H 0.888551 0.215709 0.614392 0.128 Uiso 1 1 calc R U . . .
H20B H 0.952559 0.150989 0.654100 0.128 Uiso 1 1 calc R U . . .
H20C H 0.836063 0.222857 0.661058 0.128 Uiso 1 1 calc R U . . .
C21 C 0.8455(3) 0.0181(3) 0.59532(12) 0.1069(10) Uani 1 1 d . . . . .
H21A H 0.793685 -0.042107 0.588767 0.160 Uiso 1 1 calc R U . . .
H21B H 0.928125 -0.002920 0.608016 0.160 Uiso 1 1 calc R U . . .
H21C H 0.854074 0.056197 0.568542 0.160 Uiso 1 1 calc R U . . .
C22 C 0.7664(2) 0.02848(19) 0.67148(9) 0.0821(8) Uani 1 1 d . . . . .
H22A H 0.737162 0.075371 0.692991 0.123 Uiso 1 1 calc R U . . .
H22B H 0.846723 -0.000616 0.682616 0.123 Uiso 1 1 calc R U . . .
H22C H 0.705244 -0.026185 0.665819 0.123 Uiso 1 1 calc R U . . .
C23 C 0.32395(17) 0.01558(13) 0.56109(6) 0.0520(4) Uani 1 1 d . . . . .
C24 C 0.2823(3) -0.0360(2) 0.60290(9) 0.0931(9) Uani 1 1 d . . . . .
H24A H 0.354029 -0.069972 0.618425 0.140 Uiso 1 1 calc R U . . .
H24B H 0.217041 -0.086168 0.594826 0.140 Uiso 1 1 calc R U . . .
H24C H 0.249770 0.015716 0.621670 0.140 Uiso 1 1 calc R U . . .
C25 C 0.2082(2) 0.07230(17) 0.53887(10) 0.0799(7) Uani 1 1 d . . . . .
H25A H 0.180843 0.124435 0.558549 0.120 Uiso 1 1 calc R U . . .
H25B H 0.140354 0.023650 0.532009 0.120 Uiso 1 1 calc R U . . .
H25C H 0.230559 0.104483 0.512094 0.120 Uiso 1 1 calc R U . . .
C26 C 0.3601(2) -0.06723(18) 0.52818(9) 0.0830(7) Uani 1 1 d . . . . .
H26A H 0.385784 -0.034178 0.502041 0.125 Uiso 1 1 calc R U . . .
H26B H 0.287992 -0.111083 0.520382 0.125 Uiso 1 1 calc R U . . .
H26C H 0.429187 -0.108290 0.541503 0.125 Uiso 1 1 calc R U . . .
C27 C 0.6345(2) 0.36347(15) 0.48141(6) 0.0602(5) Uani 1 1 d . . . . .
H27A H 0.707235 0.318906 0.480667 0.090 Uiso 1 1 calc R U . . .
H27B H 0.619794 0.399151 0.453643 0.090 Uiso 1 1 calc R U . . .
H27C H 0.561024 0.322679 0.486476 0.090 Uiso 1 1 calc R U . . .
C28 C 0.39544(15) 0.41179(11) 0.64920(5) 0.0397(3) Uani 1 1 d . . . . .
C29 C 0.27834(17) 0.36842(15) 0.63389(7) 0.0542(4) Uani 1 1 d . . . . .
H29 H 0.258070 0.359490 0.603661 0.065 Uiso 1 1 calc R U . . .
C30 C 0.1922(2) 0.33860(18) 0.66338(9) 0.0720(6) Uani 1 1 d . . . . .
H30 H 0.114969 0.309060 0.652751 0.086 Uiso 1 1 calc R U . . .
C31 C 0.2193(2) 0.35208(18) 0.70803(8) 0.0735(6) Uani 1 1 d . . . . .
H31 H 0.160706 0.332032 0.727563 0.088 Uiso 1 1 calc R U . . .
C32 C 0.3333(2) 0.39526(17) 0.72376(7) 0.0651(5) Uani 1 1 d . . . . .
H32 H 0.351453 0.405204 0.754032 0.078 Uiso 1 1 calc R U . . .
C33 C 0.42164(19) 0.42420(14) 0.69483(6) 0.0519(4) Uani 1 1 d . . . . .
H33 H 0.499271 0.452218 0.705954 0.062 Uiso 1 1 calc R U . . .
C34 C 0.70097(16) 0.56810(12) 0.68966(6) 0.0452(4) Uani 1 1 d . . . . .
C35 C 0.81212(19) 0.52569(16) 0.67650(8) 0.0615(5) Uani 1 1 d . . . . .
H35 H 0.819683 0.513305 0.646644 0.074 Uiso 1 1 calc R U . . .
C36 C 0.9121(2) 0.5016(2) 0.70749(11) 0.0879(8) Uani 1 1 d . . . . .
H36 H 0.985752 0.471375 0.698623 0.106 Uiso 1 1 calc R U . . .
C37 C 0.9018(3) 0.5225(2) 0.75126(11) 0.0961(10) Uani 1 1 d . . . . .
H37 H 0.970331 0.508737 0.771909 0.115 Uiso 1 1 calc R U . . .
C38 C 0.7919(3) 0.56343(18) 0.76519(8) 0.0810(7) Uani 1 1 d . . . . .
H38 H 0.786155 0.576188 0.795123 0.097 Uiso 1 1 calc R U . . .
C39 C 0.6893(2) 0.58585(14) 0.73467(6) 0.0565(5) Uani 1 1 d . . . . .
C40 C 0.39385(18) 0.71883(12) 0.66832(6) 0.0484(4) Uani 1 1 d . . . . .
C41 C 0.3743(2) 0.77318(17) 0.70643(7) 0.0668(5) Uani 1 1 d . . . . .
H41 H 0.442758 0.801384 0.723874 0.080 Uiso 1 1 calc R U . . .
C42 C 0.2517(3) 0.78490(19) 0.71817(10) 0.0857(8) Uani 1 1 d . . . . .
H42 H 0.238517 0.821018 0.743906 0.103 Uiso 1 1 calc R U . . .
C43 C 0.1481(3) 0.74458(18) 0.69284(11) 0.0874(8) Uani 1 1 d . . . . .
C44 C 0.1701(2) 0.68891(19) 0.65540(10) 0.0848(8) Uani 1 1 d . . . . .
H44 H 0.101751 0.660044 0.638127 0.102 Uiso 1 1 calc R U . . .
C45 C 0.2916(2) 0.67557(16) 0.64332(8) 0.0651(5) Uani 1 1 d . . . . .
H45 H 0.304930 0.637212 0.618177 0.078 Uiso 1 1 calc R U . . .
C46 C 0.0138(3) 0.7641(3) 0.70478(16) 0.1425(17) Uani 1 1 d . . . . .
H46A H 0.011413 0.758573 0.736255 0.214 Uiso 1 1 calc R U . . .
H46B H -0.042625 0.713669 0.690346 0.214 Uiso 1 1 calc R U . . .
H46C H -0.012615 0.832398 0.695296 0.214 Uiso 1 1 calc R U . . .
C47 C 0.5523(3) 0.6281(2) 0.79086(7) 0.0895(8) Uani 1 1 d . . . . .
H47A H 0.468394 0.655266 0.793182 0.134 Uiso 1 1 calc R U . . .
H47B H 0.613934 0.672350 0.806629 0.134 Uiso 1 1 calc R U . . .
H47C H 0.558100 0.559644 0.803353 0.134 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 1.4311(12) . ?
S1 O3 1.4256(12) . ?
S1 N1 1.6616(12) . ?
S1 C40 1.7577(19) . ?
O1 H1 0.8200 . ?
O1 C16 1.369(2) . ?
O4 C39 1.350(3) . ?
O4 C47 1.423(2) . ?
N1 C1 1.4373(18) . ?
N1 C34 1.438(2) . ?
N2 C3 1.365(2) . ?
N2 C11 1.392(2) . ?
N2 C27 1.445(2) . ?
C1 C2 1.456(2) . ?
C1 C5 1.361(2) . ?
C2 C3 1.360(2) . ?
C2 C6 1.434(2) . ?
C3 C4 1.495(2) . ?
C4 H4 0.9800 . ?
C4 C5 1.539(2) . ?
C4 C13 1.5224(19) . ?
C5 C28 1.465(2) . ?
C6 C7 1.402(2) . ?
C6 C11 1.418(2) . ?
C7 H7 0.9300 . ?
C7 C8 1.381(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.394(3) . ?
C9 C10 1.383(3) . ?
C9 C12 1.515(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.396(2) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.380(2) . ?
C13 C18 1.383(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.395(2) . ?
C15 C16 1.402(2) . ?
C15 C23 1.546(2) . ?
C16 C17 1.403(2) . ?
C17 C18 1.392(2) . ?
C17 C19 1.541(2) . ?
C18 H18 0.9300 . ?
C19 C20 1.534(3) . ?
C19 C21 1.538(4) . ?
C19 C22 1.535(3) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.531(3) . ?
C23 C25 1.527(3) . ?
C23 C26 1.533(3) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.397(2) . ?
C28 C33 1.396(2) . ?
C29 H29 0.9300 . ?
C29 C30 1.385(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.370(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.371(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.386(3) . ?
C33 H33 0.9300 . ?
C34 C35 1.384(3) . ?
C34 C39 1.400(3) . ?
C35 H35 0.9300 . ?
C35 C36 1.383(3) . ?
C36 H36 0.9300 . ?
C36 C37 1.369(4) . ?
C37 H37 0.9300 . ?
C37 C38 1.373(4) . ?
C38 H38 0.9300 . ?
C38 C39 1.390(3) . ?
C40 C41 1.383(3) . ?
C40 C45 1.379(3) . ?
C41 H41 0.9300 . ?
C41 C42 1.379(3) . ?
C42 H42 0.9300 . ?
C42 C43 1.380(4) . ?
C43 C44 1.380(4) . ?
C43 C46 1.514(4) . ?
C44 H44 0.9300 . ?
C44 C45 1.374(3) . ?
C45 H45 0.9300 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 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 106.71(7) . . ?
O2 S1 C40 105.74(8) . . ?
O3 S1 O2 120.05(8) . . ?
O3 S1 N1 107.41(7) . . ?
O3 S1 C40 109.31(8) . . ?
N1 S1 C40 106.96(7) . . ?
C16 O1 H1 109.5 . . ?
C39 O4 C47 119.28(18) . . ?
C1 N1 S1 117.07(10) . . ?
C1 N1 C34 118.21(12) . . ?
C34 N1 S1 119.60(10) . . ?
C3 N2 C11 107.05(13) . . ?
C3 N2 C27 126.36(15) . . ?
C11 N2 C27 126.58(15) . . ?
N1 C1 C2 124.35(13) . . ?
C5 C1 N1 125.32(14) . . ?
C5 C1 C2 110.33(13) . . ?
C3 C2 C1 107.22(13) . . ?
C3 C2 C6 107.21(14) . . ?
C6 C2 C1 145.55(14) . . ?
N2 C3 C4 135.88(14) . . ?
C2 C3 N2 111.42(14) . . ?
C2 C3 C4 112.65(13) . . ?
C3 C4 H4 108.8 . . ?
C3 C4 C5 100.45(12) . . ?
C3 C4 C13 115.82(13) . . ?
C5 C4 H4 108.8 . . ?
C13 C4 H4 108.8 . . ?
C13 C4 C5 113.66(12) . . ?
C1 C5 C4 109.30(13) . . ?
C1 C5 C28 129.50(14) . . ?
C28 C5 C4 121.20(13) . . ?
C7 C6 C2 136.37(16) . . ?
C7 C6 C11 118.14(16) . . ?
C11 C6 C2 105.48(14) . . ?
C6 C7 H7 120.6 . . ?
C8 C7 C6 118.9(2) . . ?
C8 C7 H7 120.6 . . ?
C7 C8 H8 118.6 . . ?
C7 C8 C9 122.8(2) . . ?
C9 C8 H8 118.6 . . ?
C8 C9 C12 120.8(2) . . ?
C10 C9 C8 119.38(17) . . ?
C10 C9 C12 119.8(2) . . ?
C9 C10 H10 120.6 . . ?
C9 C10 C11 118.73(19) . . ?
C11 C10 H10 120.6 . . ?
N2 C11 C6 108.83(14) . . ?
N2 C11 C10 129.10(17) . . ?
C10 C11 C6 122.07(17) . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C4 120.96(13) . . ?
C14 C13 C18 119.01(14) . . ?
C18 C13 C4 119.99(13) . . ?
C13 C14 H14 118.9 . . ?
C13 C14 C15 122.27(14) . . ?
C15 C14 H14 118.9 . . ?
C14 C15 C16 116.73(14) . . ?
C14 C15 C23 120.60(14) . . ?
C16 C15 C23 122.63(14) . . ?
O1 C16 C15 121.80(15) . . ?
O1 C16 C17 115.33(15) . . ?
C15 C16 C17 122.87(14) . . ?
C16 C17 C19 121.84(14) . . ?
C18 C17 C16 116.98(14) . . ?
C18 C17 C19 121.17(15) . . ?
C13 C18 C17 122.10(14) . . ?
C13 C18 H18 119.0 . . ?
C17 C18 H18 119.0 . . ?
C20 C19 C17 111.59(15) . . ?
C20 C19 C21 107.5(2) . . ?
C20 C19 C22 106.40(18) . . ?
C21 C19 C17 109.67(18) . . ?
C22 C19 C17 110.85(17) . . ?
C22 C19 C21 110.8(2) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C15 109.73(16) . . ?
C24 C23 C26 110.1(2) . . ?
C25 C23 C15 111.58(14) . . ?
C25 C23 C24 107.3(2) . . ?
C25 C23 C26 106.35(18) . . ?
C26 C23 C15 111.70(17) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N2 C27 H27A 109.5 . . ?
N2 C27 H27B 109.5 . . ?
N2 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C5 120.03(15) . . ?
C33 C28 C5 122.15(15) . . ?
C33 C28 C29 117.81(16) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 C28 120.51(19) . . ?
C30 C29 H29 119.7 . . ?
C29 C30 H30 119.6 . . ?
C31 C30 C29 120.8(2) . . ?
C31 C30 H30 119.6 . . ?
C30 C31 H31 120.2 . . ?
C30 C31 C32 119.67(19) . . ?
C32 C31 H31 120.2 . . ?
C31 C32 H32 119.8 . . ?
C31 C32 C33 120.4(2) . . ?
C33 C32 H32 119.8 . . ?
C28 C33 H33 119.6 . . ?
C32 C33 C28 120.77(19) . . ?
C32 C33 H33 119.6 . . ?
C35 C34 N1 119.85(16) . . ?
C35 C34 C39 119.71(17) . . ?
C39 C34 N1 120.40(16) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 C34 120.4(2) . . ?
C36 C35 H35 119.8 . . ?
C35 C36 H36 120.2 . . ?
C37 C36 C35 119.6(3) . . ?
C37 C36 H36 120.2 . . ?
C36 C37 H37 119.5 . . ?
C36 C37 C38 121.0(2) . . ?
C38 C37 H37 119.5 . . ?
C37 C38 H38 119.9 . . ?
C37 C38 C39 120.2(2) . . ?
C39 C38 H38 119.9 . . ?
O4 C39 C34 116.84(16) . . ?
O4 C39 C38 124.2(2) . . ?
C38 C39 C34 119.0(2) . . ?
C41 C40 S1 120.19(16) . . ?
C45 C40 S1 119.87(15) . . ?
C45 C40 C41 119.81(19) . . ?
C40 C41 H41 120.5 . . ?
C42 C41 C40 119.0(2) . . ?
C42 C41 H41 120.5 . . ?
C41 C42 H42 119.1 . . ?
C41 C42 C43 121.9(2) . . ?
C43 C42 H42 119.1 . . ?
C42 C43 C44 118.1(2) . . ?
C42 C43 C46 121.0(3) . . ?
C44 C43 C46 120.8(3) . . ?
C43 C44 H44 119.6 . . ?
C45 C44 C43 120.9(2) . . ?
C45 C44 H44 119.6 . . ?
C40 C45 H45 119.9 . . ?
C44 C45 C40 120.3(2) . . ?
C44 C45 H45 119.9 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O4 C47 H47A 109.5 . . ?
O4 C47 H47B 109.5 . . ?
O4 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 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 C1 C2 73.12(17) . . . . ?
S1 N1 C1 C5 -107.88(15) . . . . ?
S1 N1 C34 C35 -117.85(16) . . . . ?
S1 N1 C34 C39 64.33(19) . . . . ?
S1 C40 C41 C42 174.51(18) . . . . ?
S1 C40 C45 C44 -173.95(19) . . . . ?
O1 C16 C17 C18 179.79(18) . . . . ?
O1 C16 C17 C19 0.4(3) . . . . ?
O2 S1 N1 C1 -19.41(13) . . . . ?
O2 S1 N1 C34 134.88(13) . . . . ?
O2 S1 C40 C41 -136.31(16) . . . . ?
O2 S1 C40 C45 39.58(17) . . . . ?
O3 S1 N1 C1 -149.36(11) . . . . ?
O3 S1 N1 C34 4.94(14) . . . . ?
O3 S1 C40 C41 -5.78(18) . . . . ?
O3 S1 C40 C45 170.11(15) . . . . ?
N1 S1 C40 C41 110.21(16) . . . . ?
N1 S1 C40 C45 -73.89(17) . . . . ?
N1 C1 C2 C3 177.26(13) . . . . ?
N1 C1 C2 C6 -3.9(3) . . . . ?
N1 C1 C5 C4 -178.32(13) . . . . ?
N1 C1 C5 C28 1.6(3) . . . . ?
N1 C34 C35 C36 -178.39(19) . . . . ?
N1 C34 C39 O4 0.4(2) . . . . ?
N1 C34 C39 C38 179.89(17) . . . . ?
N2 C3 C4 C5 -178.88(17) . . . . ?
N2 C3 C4 C13 58.3(2) . . . . ?
C1 N1 C34 C35 36.2(2) . . . . ?
C1 N1 C34 C39 -141.66(15) . . . . ?
C1 C2 C3 N2 -179.88(13) . . . . ?
C1 C2 C3 C4 2.21(18) . . . . ?
C1 C2 C6 C7 -0.4(4) . . . . ?
C1 C2 C6 C11 -179.8(2) . . . . ?
C1 C5 C28 C29 148.68(17) . . . . ?
C1 C5 C28 C33 -31.5(2) . . . . ?
C2 C1 C5 C4 0.79(17) . . . . ?
C2 C1 C5 C28 -179.29(14) . . . . ?
C2 C3 C4 C5 -1.67(16) . . . . ?
C2 C3 C4 C13 -124.53(15) . . . . ?
C2 C6 C7 C8 180.00(19) . . . . ?
C2 C6 C11 N2 0.70(17) . . . . ?
C2 C6 C11 C10 -179.10(15) . . . . ?
C3 N2 C11 C6 -0.25(17) . . . . ?
C3 N2 C11 C10 179.53(16) . . . . ?
C3 C2 C6 C7 178.5(2) . . . . ?
C3 C2 C6 C11 -0.89(17) . . . . ?
C3 C4 C5 C1 0.46(15) . . . . ?
C3 C4 C5 C28 -179.46(13) . . . . ?
C3 C4 C13 C14 -133.68(16) . . . . ?
C3 C4 C13 C18 48.6(2) . . . . ?
C4 C5 C28 C29 -31.4(2) . . . . ?
C4 C5 C28 C33 148.43(15) . . . . ?
C4 C13 C14 C15 -176.30(15) . . . . ?
C4 C13 C18 C17 178.27(15) . . . . ?
C5 C1 C2 C3 -1.86(17) . . . . ?
C5 C1 C2 C6 177.0(2) . . . . ?
C5 C4 C13 C14 110.73(16) . . . . ?
C5 C4 C13 C18 -66.96(19) . . . . ?
C5 C28 C29 C30 179.57(17) . . . . ?
C5 C28 C33 C32 179.47(16) . . . . ?
C6 C2 C3 N2 0.78(18) . . . . ?
C6 C2 C3 C4 -177.13(13) . . . . ?
C6 C7 C8 C9 -0.2(3) . . . . ?
C7 C6 C11 N2 -178.79(15) . . . . ?
C7 C6 C11 C10 1.4(2) . . . . ?
C7 C8 C9 C10 0.5(3) . . . . ?
C7 C8 C9 C12 179.75(19) . . . . ?
C8 C9 C10 C11 0.1(3) . . . . ?
C9 C10 C11 N2 179.12(16) . . . . ?
C9 C10 C11 C6 -1.1(3) . . . . ?
C11 N2 C3 C2 -0.34(18) . . . . ?
C11 N2 C3 C4 176.89(17) . . . . ?
C11 C6 C7 C8 -0.7(3) . . . . ?
C12 C9 C10 C11 -179.08(17) . . . . ?
C13 C4 C5 C1 124.81(14) . . . . ?
C13 C4 C5 C28 -55.11(19) . . . . ?
C13 C14 C15 C16 -2.1(2) . . . . ?
C13 C14 C15 C23 175.77(16) . . . . ?
C14 C13 C18 C17 0.5(2) . . . . ?
C14 C15 C16 O1 -177.94(18) . . . . ?
C14 C15 C16 C17 0.9(3) . . . . ?
C14 C15 C23 C24 -115.6(2) . . . . ?
C14 C15 C23 C25 3.2(3) . . . . ?
C14 C15 C23 C26 122.1(2) . . . . ?
C15 C16 C17 C18 0.9(3) . . . . ?
C15 C16 C17 C19 -178.50(18) . . . . ?
C16 C15 C23 C24 62.2(2) . . . . ?
C16 C15 C23 C25 -179.09(19) . . . . ?
C16 C15 C23 C26 -60.2(2) . . . . ?
C16 C17 C18 C13 -1.6(3) . . . . ?
C16 C17 C19 C20 -179.0(2) . . . . ?
C16 C17 C19 C21 62.0(3) . . . . ?
C16 C17 C19 C22 -60.6(2) . . . . ?
C18 C13 C14 C15 1.4(2) . . . . ?
C18 C17 C19 C20 1.6(3) . . . . ?
C18 C17 C19 C21 -117.3(2) . . . . ?
C18 C17 C19 C22 120.0(2) . . . . ?
C19 C17 C18 C13 177.78(16) . . . . ?
C23 C15 C16 O1 4.3(3) . . . . ?
C23 C15 C16 C17 -176.91(17) . . . . ?
C27 N2 C3 C2 -179.87(16) . . . . ?
C27 N2 C3 C4 -2.6(3) . . . . ?
C27 N2 C11 C6 179.28(16) . . . . ?
C27 N2 C11 C10 -0.9(3) . . . . ?
C28 C29 C30 C31 0.8(3) . . . . ?
C29 C28 C33 C32 -0.7(3) . . . . ?
C29 C30 C31 C32 -0.2(3) . . . . ?
C30 C31 C32 C33 -0.7(3) . . . . ?
C31 C32 C33 C28 1.2(3) . . . . ?
C33 C28 C29 C30 -0.3(3) . . . . ?
C34 N1 C1 C2 -81.53(18) . . . . ?
C34 N1 C1 C5 97.46(18) . . . . ?
C34 C35 C36 C37 -1.7(4) . . . . ?
C35 C34 C39 O4 -177.46(17) . . . . ?
C35 C34 C39 C38 2.1(3) . . . . ?
C35 C36 C37 C38 2.5(4) . . . . ?
C36 C37 C38 C39 -1.0(4) . . . . ?
C37 C38 C39 O4 178.2(2) . . . . ?
C37 C38 C39 C34 -1.3(3) . . . . ?
C39 C34 C35 C36 -0.6(3) . . . . ?
C40 S1 N1 C1 93.39(12) . . . . ?
C40 S1 N1 C34 -112.32(13) . . . . ?
C40 C41 C42 C43 -0.4(4) . . . . ?
C41 C40 C45 C44 2.0(3) . . . . ?
C41 C42 C43 C44 1.7(4) . . . . ?
C41 C42 C43 C46 -176.1(3) . . . . ?
C42 C43 C44 C45 -1.1(4) . . . . ?
C43 C44 C45 C40 -0.7(4) . . . . ?
C45 C40 C41 C42 -1.4(3) . . . . ?
C46 C43 C44 C45 176.7(3) . . . . ?
C47 O4 C39 C34 170.39(18) . . . . ?
C47 O4 C39 C38 -9.1(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 2.235
_oxdiff_exptl_absorpt_empirical_full_min 0.459
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane and methanol'
####################################################################### 
# 
# 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_Compound_3ia
_database_code_depnum_ccdc_archive 'CCDC 2152049'
loop_
_audit_author_name
_audit_author_address
'Chun-An Fan'
;Lanzhou University
China
;
_audit_update_record             
;
2022-02-15 deposited with the CCDC.	2022-07-04 downloaded from the CCDC.
;
_audit_creation_date             2021-11-01
_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        'Compound 3ia'
_chemical_formula_moiety         'C46 H47 Br N2 O4 S'
_chemical_formula_sum            'C46 H47 Br N2 O4 S'
_chemical_formula_weight         803.82
_chemical_melting_point          478.15-479.15
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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.55960(10)
_cell_length_b                   12.86910(10)
_cell_length_c                   30.3703(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.1700(10)
_cell_angle_gamma                90
_cell_volume                     4103.19(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    18218
_cell_measurement_temperature    303.78(10)
_cell_measurement_theta_max      76.2650
_cell_measurement_theta_min      2.9020
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.193
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61496
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.105a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            29600
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.451
_diffrn_reflns_theta_min         2.927
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      303.78(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     92.00 176.00   0.50    0.05    --  104.25  45.00-150.00  168
  2  ω    106.00 176.00   0.50    0.05    --  104.25 104.00-120.00  140
  3  ω    -28.00  27.00   0.50    0.05    --   46.32 -19.00  60.00  110
  4  ω     35.00  61.00   0.50    0.05    --   46.32-104.00 137.00   52
  5  ω     75.00 105.00   0.50    0.05    --  104.25-104.00 137.00   60
  6  ω     34.00  83.00   0.50    0.05    --  104.25 -94.00-180.00   98
  7  ω     39.00  66.00   0.50    0.05    --  104.25 -61.00 -60.00   54
  8  ω     34.00  66.00   0.50    0.05    --  104.25 -61.00 -30.00   64
  9  ω     35.00  60.00   0.50    0.05    --  104.25 -61.00   0.00   50
 10  ω     35.00  71.00   0.50    0.05    --  104.25 -61.00  30.00   72
 11  ω     34.00  60.00   0.50    0.05    --  104.25 -61.00 120.00   52
 12  ω     35.00  60.00   0.50    0.05    --  104.25 -61.00 150.00   50
 13  ω   -104.00 -29.00   0.50    0.05    -- -102.00  77.00-120.00  150
 14  ω    -69.00 -30.00   0.50    0.05    -- -102.00  61.00  90.00   78
 15  ω    -66.00 -30.00   0.50    0.05    -- -102.00  61.00  60.00   72
 16  ω    -57.00 -29.00   0.50    0.05    -- -102.00  61.00  30.00   56
 17  ω    -58.00 -32.00   0.50    0.05    -- -102.00  61.00   0.00   52
 18  ω    -57.00 -32.00   0.50    0.05    -- -102.00  61.00 -30.00   50
 19  ω    -40.00  18.00   0.50    0.05    --  -46.32  37.00   0.00  116
 20  ω   -118.00 -76.00   0.50    0.05    --  -46.32-125.00 -60.00   84
 21  ω   -118.00 -84.00   0.50    0.05    --  -46.32-125.00 -90.00   68
 22  ω   -116.00 -90.00   0.50    0.05    --  -46.32-125.00-180.00   52
 23  ω    -81.00   1.00   0.50    0.05    --  -46.32 104.00-120.00  164
 24  ω   -105.00 -52.00   0.50    0.05    -- -102.00 104.00-120.00  106
 25  ω   -155.00 -86.00   0.50    0.05    -- -102.00-104.00 137.00  138
;
_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      -0.0137903000
_diffrn_orient_matrix_UB_12      -0.1140250000
_diffrn_orient_matrix_UB_13      -0.0152422000
_diffrn_orient_matrix_UB_21      0.1442097000
_diffrn_orient_matrix_UB_22      -0.0162304000
_diffrn_orient_matrix_UB_23      0.0117463000
_diffrn_orient_matrix_UB_31      -0.0232784000
_diffrn_orient_matrix_UB_32      -0.0327051000
_diffrn_orient_matrix_UB_33      0.0472514000
_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                6899
_reflns_number_total             8255
_reflns_odcompleteness_completeness 99.97
_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 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.105a (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    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.329
_refine_diff_density_min         -0.755
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         8255
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0470
_refine_ls_restrained_S_all      1.046
_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)+(0.0629P)²+1.3607P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1260
_refine_ls_wR_factor_ref         0.1316
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 H26C-H4
 2.1 with sigma of 0.01
 H4-H25A
 2.1 with sigma of 0.01
2.a Ternary CH refined with riding coordinates:
 C12(H12)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C14(H14), C18(H18), C28(H28), C29(H29), C30(H30),
 C31(H31), C32(H32), C34(H34), C35(H35), C36(H36), C37(H37), C41(H41), C42(H42),
  C44(H44), C45(H45)
2.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C39(H39A,
 H39B,H39C), C46(H46A,H46B,H46C)
2.d Idealised tetrahedral OH refined as rotating group:
 O4(H4)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br01 Br 1.01671(3) 0.68596(3) 0.46232(2) 0.08124(14) Uani 1 1 d . . . . .
S1 S 0.54192(5) 0.70917(4) 0.65095(2) 0.04043(13) Uani 1 1 d . . . . .
O1 O 0.52362(16) 0.72614(12) 0.60398(5) 0.0491(4) Uani 1 1 d . . . . .
O2 O 0.62774(17) 0.77373(12) 0.67832(5) 0.0531(4) Uani 1 1 d . . . . .
O3 O 0.57418(19) 0.61891(16) 0.74641(5) 0.0658(5) Uani 1 1 d . . . . .
O4 O 0.5792(2) -0.04788(14) 0.60192(8) 0.0845(7) Uani 1 1 d . . . . .
H4 H 0.523916 -0.083619 0.588259 0.127 Uiso 1 1 calc DR U . . .
N1 N 0.65876(17) 0.44020(13) 0.51809(5) 0.0412(4) Uani 1 1 d . . . . .
N2 N 0.59179(16) 0.58738(13) 0.65866(5) 0.0375(4) Uani 1 1 d . . . . .
C1 C 0.7338(2) 0.57773(16) 0.56118(7) 0.0410(4) Uani 1 1 d . . . . .
C2 C 0.8092(2) 0.66598(19) 0.57036(8) 0.0529(5) Uani 1 1 d . . . . .
H2 H 0.803286 0.703710 0.596176 0.063 Uiso 1 1 calc R U . . .
C3 C 0.8925(3) 0.6967(2) 0.54085(9) 0.0606(6) Uani 1 1 d . . . . .
H3 H 0.943061 0.755257 0.546662 0.073 Uiso 1 1 calc R U . . .
C4 C 0.9005(2) 0.6394(2) 0.50221(9) 0.0563(6) Uani 1 1 d . . . . .
C5 C 0.8293(2) 0.5530(2) 0.49133(7) 0.0511(5) Uani 1 1 d . . . . .
H5 H 0.837088 0.516068 0.465427 0.061 Uiso 1 1 calc R U . . .
C6 C 0.7441(2) 0.52265(17) 0.52108(7) 0.0417(4) Uani 1 1 d . . . . .
C7 C 0.6384(3) 0.3660(2) 0.48217(7) 0.0555(6) Uani 1 1 d . . . . .
H7A H 0.613739 0.402204 0.454952 0.083 Uiso 1 1 calc R U . . .
H7B H 0.572170 0.318447 0.488016 0.083 Uiso 1 1 calc R U . . .
H7C H 0.715681 0.328213 0.479731 0.083 Uiso 1 1 calc R U . . .
C8 C 0.59816(19) 0.44195(15) 0.55566(6) 0.0367(4) Uani 1 1 d . . . . .
C9 C 0.64013(19) 0.52218(15) 0.58250(6) 0.0383(4) Uani 1 1 d . . . . .
C10 C 0.56959(19) 0.51819(14) 0.62141(6) 0.0350(4) Uani 1 1 d . . . . .
C11 C 0.48406(18) 0.43938(14) 0.61740(6) 0.0357(4) Uani 1 1 d . . . . .
C12 C 0.49387(19) 0.38149(15) 0.57326(6) 0.0367(4) Uani 1 1 d . . . . .
H12 H 0.414823 0.392388 0.553780 0.044 Uiso 1 1 calc R U . . .
C13 C 0.51587(19) 0.26564(15) 0.57923(6) 0.0371(4) Uani 1 1 d . . . . .
C14 C 0.6294(2) 0.22902(16) 0.60065(7) 0.0410(4) Uani 1 1 d . . . . .
H14 H 0.692657 0.276627 0.610295 0.049 Uiso 1 1 calc R U . . .
C15 C 0.6526(2) 0.12424(17) 0.60831(7) 0.0437(5) Uani 1 1 d . . . . .
C16 C 0.5529(2) 0.05462(16) 0.59403(7) 0.0465(5) Uani 1 1 d . . . . .
C17 C 0.4356(2) 0.08828(16) 0.57259(7) 0.0411(4) Uani 1 1 d . . . . .
C18 C 0.4213(2) 0.19456(15) 0.56522(6) 0.0393(4) Uani 1 1 d . . . . .
H18 H 0.345447 0.218829 0.550343 0.047 Uiso 1 1 calc R U . . .
C19 C 0.7808(2) 0.0852(2) 0.63125(9) 0.0573(6) Uani 1 1 d . . . . .
C20 C 0.8710(3) 0.1756(3) 0.64472(12) 0.0816(10) Uani 1 1 d . . . . .
H20A H 0.885941 0.214847 0.618895 0.122 Uiso 1 1 calc R U . . .
H20B H 0.950405 0.148905 0.658548 0.122 Uiso 1 1 calc R U . . .
H20C H 0.833232 0.219811 0.665175 0.122 Uiso 1 1 calc R U . . .
C21 C 0.7628(3) 0.0253(3) 0.67371(11) 0.0835(10) Uani 1 1 d . . . . .
H21A H 0.727326 0.070676 0.694258 0.125 Uiso 1 1 calc R U . . .
H21B H 0.843705 -0.000305 0.686716 0.125 Uiso 1 1 calc R U . . .
H21C H 0.706077 -0.032135 0.666769 0.125 Uiso 1 1 calc R U . . .
C22 C 0.8476(4) 0.0159(4) 0.59917(15) 0.1042(13) Uani 1 1 d . . . . .
H22A H 0.795576 -0.043801 0.591166 0.156 Uiso 1 1 calc R U . . .
H22B H 0.928635 -0.006418 0.613400 0.156 Uiso 1 1 calc R U . . .
H22C H 0.860091 0.054751 0.573006 0.156 Uiso 1 1 calc R U . . .
C23 C 0.3243(2) 0.01278(18) 0.55896(8) 0.0516(5) Uani 1 1 d . . . . .
C24 C 0.2096(3) 0.0695(2) 0.53521(13) 0.0827(10) Uani 1 1 d . . . . .
H24A H 0.181276 0.121969 0.554366 0.124 Uiso 1 1 calc R U . . .
H24B H 0.142007 0.020751 0.527587 0.124 Uiso 1 1 calc R U . . .
H24C H 0.233533 0.101415 0.508755 0.124 Uiso 1 1 calc R U . . .
C25 C 0.2814(3) -0.0381(3) 0.60077(11) 0.0901(11) Uani 1 1 d . . . . .
H25A H 0.352271 -0.073403 0.616652 0.135 Uiso 1 1 calc DR U . . .
H25B H 0.214573 -0.087011 0.592388 0.135 Uiso 1 1 calc R U . . .
H25C H 0.250693 0.014560 0.619354 0.135 Uiso 1 1 calc R U . . .
C26 C 0.3607(3) -0.0710(2) 0.52674(11) 0.0805(9) Uani 1 1 d . . . . .
H26A H 0.435037 -0.049247 0.513575 0.121 Uiso 1 1 calc R U . . .
H26B H 0.291477 -0.081231 0.503956 0.121 Uiso 1 1 calc R U . . .
H26C H 0.378360 -0.134913 0.542488 0.121 Uiso 1 1 calc DR U . . .
C27 C 0.3918(2) 0.40695(15) 0.64769(7) 0.0392(4) Uani 1 1 d . . . . .
C28 C 0.2755(2) 0.3648(2) 0.63118(8) 0.0550(6) Uani 1 1 d . . . . .
H28 H 0.256177 0.357167 0.600752 0.066 Uiso 1 1 calc R U . . .
C29 C 0.1877(3) 0.3339(3) 0.65933(11) 0.0745(8) Uani 1 1 d . . . . .
H29 H 0.110310 0.305250 0.647749 0.089 Uiso 1 1 calc R U . . .
C30 C 0.2147(3) 0.3454(3) 0.70432(10) 0.0742(8) Uani 1 1 d . . . . .
H30 H 0.155811 0.324387 0.723182 0.089 Uiso 1 1 calc R U . . .
C31 C 0.3282(3) 0.3877(2) 0.72137(9) 0.0660(7) Uani 1 1 d . . . . .
H31 H 0.345664 0.396334 0.751823 0.079 Uiso 1 1 calc R U . . .
C32 C 0.4177(2) 0.41778(19) 0.69356(7) 0.0520(5) Uani 1 1 d . . . . .
H32 H 0.495236 0.445333 0.705521 0.062 Uiso 1 1 calc R U . . .
C33 C 0.6967(2) 0.56457(17) 0.69169(7) 0.0486(5) Uani 1 1 d . . . . .
C34 C 0.8090(2) 0.5219(2) 0.67819(10) 0.0637(7) Uani 1 1 d . . . . .
H34 H 0.816337 0.510573 0.648334 0.076 Uiso 1 1 calc R U . . .
C35 C 0.9090(3) 0.4970(3) 0.71019(13) 0.0871(10) Uani 1 1 d . . . . .
H35 H 0.982901 0.466581 0.702040 0.104 Uiso 1 1 calc R U . . .
C36 C 0.8971(4) 0.5179(3) 0.75403(13) 0.0926(11) Uani 1 1 d . . . . .
H36 H 0.965526 0.503576 0.775072 0.111 Uiso 1 1 calc R U . . .
C37 C 0.7889(4) 0.5589(3) 0.76775(10) 0.0805(9) Uani 1 1 d . . . . .
H37 H 0.783653 0.571379 0.797657 0.097 Uiso 1 1 calc R U . . .
C38 C 0.6862(3) 0.58175(19) 0.73645(8) 0.0575(6) Uani 1 1 d . . . . .
C39 C 0.5520(4) 0.6240(3) 0.79215(9) 0.0933(11) Uani 1 1 d . . . . .
H39A H 0.467068 0.648485 0.794354 0.140 Uiso 1 1 calc R U . . .
H39B H 0.612100 0.670899 0.807569 0.140 Uiso 1 1 calc R U . . .
H39C H 0.562143 0.556110 0.805129 0.140 Uiso 1 1 calc R U . . .
C40 C 0.3894(2) 0.71583(17) 0.66914(7) 0.0478(5) Uani 1 1 d . . . . .
C41 C 0.2864(3) 0.6728(2) 0.64356(10) 0.0639(7) Uani 1 1 d . . . . .
H41 H 0.298804 0.635110 0.618244 0.077 Uiso 1 1 calc R U . . .
C42 C 0.1659(3) 0.6856(3) 0.65557(13) 0.0803(9) Uani 1 1 d . . . . .
H42 H 0.097041 0.657166 0.637972 0.096 Uiso 1 1 calc R U . . .
C43 C 0.1446(3) 0.7402(2) 0.69340(13) 0.0808(9) Uani 1 1 d . . . . .
C44 C 0.2492(3) 0.7806(3) 0.71889(11) 0.0778(9) Uani 1 1 d . . . . .
H44 H 0.237146 0.816488 0.744683 0.093 Uiso 1 1 calc R U . . .
C45 C 0.3706(3) 0.7692(2) 0.70729(9) 0.0641(7) Uani 1 1 d . . . . .
H45 H 0.439570 0.797316 0.724986 0.077 Uiso 1 1 calc R U . . .
C46 C 0.0102(4) 0.7582(4) 0.7052(2) 0.1294(19) Uani 1 1 d . . . . .
H46A H -0.030224 0.810987 0.686274 0.194 Uiso 1 1 calc R U . . .
H46B H 0.013446 0.780161 0.735508 0.194 Uiso 1 1 calc R U . . .
H46C H -0.037546 0.694781 0.701278 0.194 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
Br01 C4 1.911(2) . ?
S1 O1 1.4356(15) . ?
S1 O2 1.4284(16) . ?
S1 N2 1.6620(17) . ?
S1 C40 1.760(2) . ?
O3 C38 1.341(3) . ?
O3 C39 1.435(3) . ?
O4 H4 0.8200 . ?
O4 C16 1.364(3) . ?
N1 C6 1.388(3) . ?
N1 C7 1.448(3) . ?
N1 C8 1.367(2) . ?
N2 C10 1.439(2) . ?
N2 C33 1.442(3) . ?
C1 C2 1.398(3) . ?
C1 C6 1.423(3) . ?
C1 C9 1.431(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.379(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.396(4) . ?
C4 C5 1.363(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.398(3) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.360(3) . ?
C8 C12 1.493(3) . ?
C9 C10 1.464(3) . ?
C10 C11 1.355(3) . ?
C11 C12 1.547(3) . ?
C11 C27 1.470(3) . ?
C12 H12 0.9800 . ?
C12 C13 1.517(3) . ?
C13 C14 1.384(3) . ?
C13 C18 1.387(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.386(3) . ?
C15 C16 1.414(3) . ?
C15 C19 1.539(3) . ?
C16 C17 1.404(3) . ?
C17 C18 1.392(3) . ?
C17 C23 1.547(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.532(4) . ?
C19 C21 1.532(4) . ?
C19 C22 1.546(5) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.527(4) . ?
C23 C25 1.539(4) . ?
C23 C26 1.532(4) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.386(3) . ?
C27 C32 1.397(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.386(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.374(5) . ?
C30 H30 0.9300 . ?
C30 C31 1.366(5) . ?
C31 H31 0.9300 . ?
C31 C32 1.388(3) . ?
C32 H32 0.9300 . ?
C33 C34 1.407(4) . ?
C33 C38 1.393(3) . ?
C34 H34 0.9300 . ?
C34 C35 1.394(4) . ?
C35 H35 0.9300 . ?
C35 C36 1.377(5) . ?
C36 H36 0.9300 . ?
C36 C37 1.364(5) . ?
C37 H37 0.9300 . ?
C37 C38 1.394(4) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 C41 1.383(4) . ?
C40 C45 1.380(3) . ?
C41 H41 0.9300 . ?
C41 C42 1.371(4) . ?
C42 H42 0.9300 . ?
C42 C43 1.386(5) . ?
C43 C44 1.380(5) . ?
C43 C46 1.518(5) . ?
C44 H44 0.9300 . ?
C44 C45 1.373(4) . ?
C45 H45 0.9300 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 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
O1 S1 N2 106.87(8) . . ?
O1 S1 C40 105.93(11) . . ?
O2 S1 O1 119.92(10) . . ?
O2 S1 N2 107.16(9) . . ?
O2 S1 C40 109.50(11) . . ?
N2 S1 C40 106.77(10) . . ?
C38 O3 C39 118.3(2) . . ?
C16 O4 H4 109.5 . . ?
C6 N1 C7 126.58(18) . . ?
C8 N1 C6 106.94(16) . . ?
C8 N1 C7 126.47(19) . . ?
C10 N2 S1 116.78(12) . . ?
C10 N2 C33 117.96(16) . . ?
C33 N2 S1 119.86(14) . . ?
C2 C1 C6 118.8(2) . . ?
C2 C1 C9 136.3(2) . . ?
C6 C1 C9 104.96(18) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.5(2) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.7(2) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 Br01 117.9(2) . . ?
C5 C4 Br01 118.5(2) . . ?
C5 C4 C3 123.6(2) . . ?
C4 C5 H5 121.7 . . ?
C4 C5 C6 116.6(2) . . ?
C6 C5 H5 121.7 . . ?
N1 C6 C1 109.16(17) . . ?
N1 C6 C5 129.0(2) . . ?
C5 C6 C1 121.8(2) . . ?
N1 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
N1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 C12 136.02(18) . . ?
C9 C8 N1 111.17(18) . . ?
C9 C8 C12 112.72(17) . . ?
C1 C9 C10 145.02(19) . . ?
C8 C9 C1 107.75(17) . . ?
C8 C9 C10 107.21(17) . . ?
N2 C10 C9 123.98(17) . . ?
C11 C10 N2 125.78(17) . . ?
C11 C10 C9 110.22(16) . . ?
C10 C11 C12 109.42(16) . . ?
C10 C11 C27 129.51(18) . . ?
C27 C11 C12 121.07(17) . . ?
C8 C12 C11 100.37(15) . . ?
C8 C12 H12 108.8 . . ?
C8 C12 C13 116.45(17) . . ?
C11 C12 H12 108.8 . . ?
C13 C12 C11 113.18(15) . . ?
C13 C12 H12 108.8 . . ?
C14 C13 C12 120.31(17) . . ?
C14 C13 C18 118.59(18) . . ?
C18 C13 C12 121.04(18) . . ?
C13 C14 H14 118.7 . . ?
C13 C14 C15 122.60(19) . . ?
C15 C14 H14 118.7 . . ?
C14 C15 C16 116.92(19) . . ?
C14 C15 C19 121.7(2) . . ?
C16 C15 C19 121.4(2) . . ?
O4 C16 C15 115.4(2) . . ?
O4 C16 C17 122.2(2) . . ?
C17 C16 C15 122.48(19) . . ?
C16 C17 C23 122.50(19) . . ?
C18 C17 C16 116.95(19) . . ?
C18 C17 C23 120.51(19) . . ?
C13 C18 C17 122.43(19) . . ?
C13 C18 H18 118.8 . . ?
C17 C18 H18 118.8 . . ?
C15 C19 C22 110.0(2) . . ?
C20 C19 C15 111.3(2) . . ?
C20 C19 C22 107.1(3) . . ?
C21 C19 C15 111.3(2) . . ?
C21 C19 C20 106.7(2) . . ?
C21 C19 C22 110.3(3) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C17 111.56(19) . . ?
C24 C23 C25 107.7(3) . . ?
C24 C23 C26 106.0(2) . . ?
C25 C23 C17 109.2(2) . . ?
C26 C23 C17 112.2(2) . . ?
C26 C23 C25 110.1(3) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C11 120.36(19) . . ?
C28 C27 C32 118.0(2) . . ?
C32 C27 C11 121.59(19) . . ?
C27 C28 H28 119.5 . . ?
C27 C28 C29 121.0(2) . . ?
C29 C28 H28 119.5 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 120.1(3) . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.0(2) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 119.8 . . ?
C30 C31 C32 120.4(3) . . ?
C32 C31 H31 119.8 . . ?
C27 C32 H32 119.8 . . ?
C31 C32 C27 120.4(2) . . ?
C31 C32 H32 119.8 . . ?
C34 C33 N2 119.0(2) . . ?
C38 C33 N2 120.7(2) . . ?
C38 C33 C34 120.2(2) . . ?
C33 C34 H34 120.5 . . ?
C35 C34 C33 119.1(3) . . ?
C35 C34 H34 120.5 . . ?
C34 C35 H35 120.4 . . ?
C36 C35 C34 119.2(3) . . ?
C36 C35 H35 120.4 . . ?
C35 C36 H36 118.7 . . ?
C37 C36 C35 122.5(3) . . ?
C37 C36 H36 118.7 . . ?
C36 C37 H37 120.4 . . ?
C36 C37 C38 119.3(3) . . ?
C38 C37 H37 120.4 . . ?
O3 C38 C33 116.2(2) . . ?
O3 C38 C37 124.2(3) . . ?
C33 C38 C37 119.6(3) . . ?
O3 C39 H39A 109.5 . . ?
O3 C39 H39B 109.5 . . ?
O3 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 S1 119.69(18) . . ?
C45 C40 S1 120.4(2) . . ?
C45 C40 C41 119.8(2) . . ?
C40 C41 H41 120.0 . . ?
C42 C41 C40 119.9(3) . . ?
C42 C41 H41 120.0 . . ?
C41 C42 H42 119.3 . . ?
C41 C42 C43 121.3(3) . . ?
C43 C42 H42 119.3 . . ?
C42 C43 C46 120.8(4) . . ?
C44 C43 C42 117.7(3) . . ?
C44 C43 C46 121.5(3) . . ?
C43 C44 H44 119.0 . . ?
C45 C44 C43 121.9(3) . . ?
C45 C44 H44 119.0 . . ?
C40 C45 H45 120.3 . . ?
C44 C45 C40 119.4(3) . . ?
C44 C45 H45 120.3 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 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
Br01 C4 C5 C6 -178.98(16) . . . . ?
S1 N2 C10 C9 72.9(2) . . . . ?
S1 N2 C10 C11 -108.7(2) . . . . ?
S1 N2 C33 C34 -117.4(2) . . . . ?
S1 N2 C33 C38 64.3(3) . . . . ?
S1 C40 C41 C42 -174.3(2) . . . . ?
S1 C40 C45 C44 174.7(2) . . . . ?
O1 S1 N2 C10 -18.34(18) . . . . ?
O1 S1 N2 C33 135.21(17) . . . . ?
O1 S1 C40 C41 39.2(2) . . . . ?
O1 S1 C40 C45 -136.7(2) . . . . ?
O2 S1 N2 C10 -148.07(15) . . . . ?
O2 S1 N2 C33 5.48(19) . . . . ?
O2 S1 C40 C41 169.9(2) . . . . ?
O2 S1 C40 C45 -6.1(2) . . . . ?
O4 C16 C17 C18 -178.1(2) . . . . ?
O4 C16 C17 C23 4.0(4) . . . . ?
N1 C8 C9 C1 0.5(2) . . . . ?
N1 C8 C9 C10 179.57(16) . . . . ?
N1 C8 C12 C11 -178.1(2) . . . . ?
N1 C8 C12 C13 59.4(3) . . . . ?
N2 S1 C40 C41 -74.4(2) . . . . ?
N2 S1 C40 C45 109.6(2) . . . . ?
N2 C10 C11 C12 -177.82(17) . . . . ?
N2 C10 C11 C27 2.4(3) . . . . ?
N2 C33 C34 C35 -178.1(3) . . . . ?
N2 C33 C38 O3 0.7(3) . . . . ?
N2 C33 C38 C37 179.9(2) . . . . ?
C1 C2 C3 C4 0.0(4) . . . . ?
C1 C9 C10 N2 -4.9(4) . . . . ?
C1 C9 C10 C11 176.5(3) . . . . ?
C2 C1 C6 N1 -178.3(2) . . . . ?
C2 C1 C6 C5 1.6(3) . . . . ?
C2 C1 C9 C8 178.4(3) . . . . ?
C2 C1 C9 C10 0.0(5) . . . . ?
C2 C3 C4 Br01 179.6(2) . . . . ?
C2 C3 C4 C5 0.2(4) . . . . ?
C3 C4 C5 C6 0.4(4) . . . . ?
C4 C5 C6 N1 178.5(2) . . . . ?
C4 C5 C6 C1 -1.3(3) . . . . ?
C6 N1 C8 C9 0.4(2) . . . . ?
C6 N1 C8 C12 176.6(2) . . . . ?
C6 C1 C2 C3 -0.9(3) . . . . ?
C6 C1 C9 C8 -1.2(2) . . . . ?
C6 C1 C9 C10 -179.6(3) . . . . ?
C7 N1 C6 C1 179.2(2) . . . . ?
C7 N1 C6 C5 -0.6(4) . . . . ?
C7 N1 C8 C9 -180.0(2) . . . . ?
C7 N1 C8 C12 -3.8(4) . . . . ?
C8 N1 C6 C1 -1.1(2) . . . . ?
C8 N1 C6 C5 179.1(2) . . . . ?
C8 C9 C10 N2 176.66(18) . . . . ?
C8 C9 C10 C11 -2.0(2) . . . . ?
C8 C12 C13 C14 48.3(2) . . . . ?
C8 C12 C13 C18 -134.57(19) . . . . ?
C9 C1 C2 C3 179.6(2) . . . . ?
C9 C1 C6 N1 1.4(2) . . . . ?
C9 C1 C6 C5 -178.77(19) . . . . ?
C9 C8 C12 C11 -1.9(2) . . . . ?
C9 C8 C12 C13 -124.43(19) . . . . ?
C9 C10 C11 C12 0.8(2) . . . . ?
C9 C10 C11 C27 -178.97(19) . . . . ?
C10 N2 C33 C34 35.8(3) . . . . ?
C10 N2 C33 C38 -142.5(2) . . . . ?
C10 C11 C12 C8 0.6(2) . . . . ?
C10 C11 C12 C13 125.39(18) . . . . ?
C10 C11 C27 C28 147.3(2) . . . . ?
C10 C11 C27 C32 -32.5(3) . . . . ?
C11 C12 C13 C14 -67.3(2) . . . . ?
C11 C12 C13 C18 109.8(2) . . . . ?
C11 C27 C28 C29 180.0(2) . . . . ?
C11 C27 C32 C31 179.2(2) . . . . ?
C12 C8 C9 C1 -176.65(16) . . . . ?
C12 C8 C9 C10 2.4(2) . . . . ?
C12 C11 C27 C28 -32.4(3) . . . . ?
C12 C11 C27 C32 147.8(2) . . . . ?
C12 C13 C14 C15 177.72(19) . . . . ?
C12 C13 C18 C17 -176.02(19) . . . . ?
C13 C14 C15 C16 -1.4(3) . . . . ?
C13 C14 C15 C19 178.6(2) . . . . ?
C14 C13 C18 C17 1.1(3) . . . . ?
C14 C15 C16 O4 179.7(2) . . . . ?
C14 C15 C16 C17 0.7(3) . . . . ?
C14 C15 C19 C20 1.8(3) . . . . ?
C14 C15 C19 C21 120.7(3) . . . . ?
C14 C15 C19 C22 -116.8(3) . . . . ?
C15 C16 C17 C18 0.9(3) . . . . ?
C15 C16 C17 C23 -177.0(2) . . . . ?
C16 C15 C19 C20 -178.3(2) . . . . ?
C16 C15 C19 C21 -59.4(3) . . . . ?
C16 C15 C19 C22 63.2(3) . . . . ?
C16 C17 C18 C13 -1.8(3) . . . . ?
C16 C17 C23 C24 -178.5(2) . . . . ?
C16 C17 C23 C25 62.6(3) . . . . ?
C16 C17 C23 C26 -59.8(3) . . . . ?
C18 C13 C14 C15 0.5(3) . . . . ?
C18 C17 C23 C24 3.7(3) . . . . ?
C18 C17 C23 C25 -115.2(3) . . . . ?
C18 C17 C23 C26 122.4(3) . . . . ?
C19 C15 C16 O4 -0.2(3) . . . . ?
C19 C15 C16 C17 -179.3(2) . . . . ?
C23 C17 C18 C13 176.15(19) . . . . ?
C27 C11 C12 C8 -179.65(17) . . . . ?
C27 C11 C12 C13 -54.8(2) . . . . ?
C27 C28 C29 C30 0.5(5) . . . . ?
C28 C27 C32 C31 -0.5(4) . . . . ?
C28 C29 C30 C31 0.2(5) . . . . ?
C29 C30 C31 C32 -1.0(5) . . . . ?
C30 C31 C32 C27 1.2(4) . . . . ?
C32 C27 C28 C29 -0.3(4) . . . . ?
C33 N2 C10 C9 -81.2(2) . . . . ?
C33 N2 C10 C11 97.3(2) . . . . ?
C33 C34 C35 C36 -2.2(5) . . . . ?
C34 C33 C38 O3 -177.6(2) . . . . ?
C34 C33 C38 C37 1.6(4) . . . . ?
C34 C35 C36 C37 2.5(6) . . . . ?
C35 C36 C37 C38 -0.7(6) . . . . ?
C36 C37 C38 O3 177.7(3) . . . . ?
C36 C37 C38 C33 -1.4(5) . . . . ?
C38 C33 C34 C35 0.2(4) . . . . ?
C39 O3 C38 C33 171.3(3) . . . . ?
C39 O3 C38 C37 -7.8(4) . . . . ?
C40 S1 N2 C10 94.67(16) . . . . ?
C40 S1 N2 C33 -111.78(18) . . . . ?
C40 C41 C42 C43 -0.8(5) . . . . ?
C41 C40 C45 C44 -1.2(4) . . . . ?
C41 C42 C43 C44 -0.6(5) . . . . ?
C41 C42 C43 C46 177.2(4) . . . . ?
C42 C43 C44 C45 1.1(5) . . . . ?
C43 C44 C45 C40 -0.2(5) . . . . ?
C45 C40 C41 C42 1.7(4) . . . . ?
C46 C43 C44 C45 -176.7(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 4.755
_oxdiff_exptl_absorpt_empirical_full_min 0.385
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane and methanol'
####################################################################### 
# 
# 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_Compound_3ea
_database_code_depnum_ccdc_archive 'CCDC 2152047'
loop_
_audit_author_name
_audit_author_address
'Chun-An Fan'
;Lanzhou University
China
;
_audit_update_record             
;
2022-02-15 deposited with the CCDC.	2022-07-04 downloaded from the CCDC.
;
_audit_creation_date             2021-11-01
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        'Compound 3ea'
_chemical_formula_moiety         'C47 H50 N2 O4 S'
_chemical_formula_sum            'C47 H50 N2 O4 S'
_chemical_formula_weight         738.95
_chemical_melting_point          472.15-473.15
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                   12.4470(2)
_cell_length_b                   13.1078(3)
_cell_length_c                   15.0372(2)
_cell_angle_alpha                105.888(2)
_cell_angle_beta                 96.944(2)
_cell_angle_gamma                114.393(2)
_cell_volume                     2070.93(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10961
_cell_measurement_temperature    302.34(10)
_cell_measurement_theta_max      76.1110
_cell_measurement_theta_min      3.9640
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.042
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80339
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.105a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_unetI/netI     0.0489
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            26451
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.392
_diffrn_reflns_theta_min         3.171
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      302.34(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     34.00 114.00   0.50    0.38    --   46.57  37.00 -47.00  160
  2  ω    132.00 162.00   0.50    0.83    --  104.25  45.00 -30.00   60
  3  ω     96.00 128.00   0.50    0.83    --  104.25  45.00 -30.00   64
  4  ω     92.00 174.00   0.50    0.83    --  104.25  37.00 -47.00  164
  5  ω     91.00 172.00   0.50    0.83    --  104.25  15.00  60.00  162
  6  ω     -8.00  29.00   0.50    0.38    --   46.57 -19.00   0.00   74
  7  ω    -11.00  69.00   0.50    0.38    --   46.57 -77.00 150.00  160
  8  ω      0.00  44.00   0.50    0.38    --   46.57 -37.00 156.00   88
  9  ω     32.00  58.00   0.50    0.83    --  104.25-125.00 150.00   52
 10  ω     38.00  64.00   0.50    0.83    --  104.25-125.00 120.00   52
 11  ω     35.00 107.00   0.50    0.83    --  104.25-107.00 164.46  144
 12  ω     87.00 112.00   0.50    0.83    --  104.25-125.00 120.00   50
 13  ω     45.00  95.00   0.50    0.83    --  104.25 -94.00  30.00  100
 14  ω     32.00  98.00   0.50    0.83    --  104.25-125.00   0.00  132
 15  ω     38.00 108.00   0.50    0.83    --  104.25-125.00 -90.00  140
 16  ω     33.00  82.00   0.50    0.83    --  104.25 -94.00 -90.00   98
 17  ω     38.00  97.00   0.50    0.83    --  104.25 -94.00-180.00  118
 18  ω     36.00  63.00   0.50    0.83    --  104.25 -61.00-180.00   54
 19  ω     35.00  69.00   0.50    0.83    --  104.25 -61.00 -60.00   68
 20  ω     32.00  60.00   0.50    0.83    --  104.25 -61.00 -30.00   56
 21  ω     34.00  60.00   0.50    0.83    --  104.25 -61.00  30.00   52
 22  ω   -125.00 -38.00   0.50    0.83    -- -102.00 143.00  52.63  174
 23  ω    -98.00 -72.00   0.50    0.83    -- -102.00 125.00 150.00   52
 24  ω    -68.00 -29.00   0.50    0.83    -- -102.00 125.00 150.00   78
 25  ω   -121.00 -60.00   0.50    0.83    -- -102.00 138.00 -28.28  122
 26  ω   -122.00 -86.00   0.50    0.83    -- -102.00 139.00 -84.10   72
 27  ω    -94.00 -68.00   0.50    0.83    -- -102.00 125.00-120.00   52
 28  ω   -107.00 -78.00   0.50    0.83    -- -102.00 108.00 -90.30   58
 29  ω    -62.00 -30.00   0.50    0.83    -- -102.00 125.00-120.00   64
 30  ω    -40.00  -8.00   0.50    0.38    --  -46.57  37.00 -47.00   64
 31  ω    -50.00  11.00   0.50    0.38    --  -46.57  57.00 -30.00  122
 32  ω   -103.00 -67.00   0.50    0.83    -- -102.00  77.00 120.00   72
 33  ω    -61.00 -35.00   0.50    0.83    -- -102.00  61.00  90.00   52
 34  ω   -175.00-138.00   0.50    0.83    -- -102.00 -61.00-120.00   74
 35  ω   -175.00 -89.00   0.50    0.83    -- -102.00 -15.00-120.00  172
 36  ω   -129.00-100.00   0.50    0.83    -- -102.00 -61.00-120.00   58
 37  ω   -120.00 -43.00   0.50    0.38    --  -46.57 -37.00 156.00  154
 38  ω   -175.00-107.00   0.50    0.83    -- -102.00 -37.00 156.00  136
 39  ω   -112.00 -86.00   0.50    0.38    --  -46.57-125.00 -90.00   52
;
_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      0.0202667000
_diffrn_orient_matrix_UB_12      0.1080707000
_diffrn_orient_matrix_UB_13      -0.0306581000
_diffrn_orient_matrix_UB_21      0.1028745000
_diffrn_orient_matrix_UB_22      -0.0110926000
_diffrn_orient_matrix_UB_23      -0.0426487000
_diffrn_orient_matrix_UB_31      -0.0943082000
_diffrn_orient_matrix_UB_32      -0.0854422000
_diffrn_orient_matrix_UB_33      -0.0972576000
_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                6456
_reflns_number_total             8323
_reflns_odcompleteness_completeness 99.74
_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 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.105a (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 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.203
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         8323
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0469
_refine_ls_restrained_S_all      1.050
_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)+(0.0659P)²+0.2917P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1247
_refine_ls_wR_factor_ref         0.1344
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C15(H15)
1.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C31(H31),
 C32(H32), C33(H33), C35(H35), C36(H36), C37(H37), C38(H38), C42(H42), C43(H43),
  C45(H45), C46(H46)
1.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C29(H29A,H29B,H29C), C30(H30A,H30B,
 H30C), C40(H40A,H40B,H40C), C47(H47A,H47B,H47C)
1.d Idealised tetrahedral OH refined as rotating group:
 O007(H007)
;
_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 0.26897(4) -0.00539(3) 0.30498(3) 0.04107(12) Uani 1 1 d . . . . .
O1 O 0.21077(12) -0.06208(11) 0.20466(9) 0.0531(3) Uani 1 1 d . . . . .
O2 O 0.23049(13) -0.06912(12) 0.36829(10) 0.0553(3) Uani 1 1 d . . . . .
O3 O 0.41318(13) 0.19154(15) 0.51433(10) 0.0634(4) Uani 1 1 d . . . . .
O007 O 0.21283(19) 0.70899(14) 0.22817(13) 0.0763(5) Uani 1 1 d . . . . .
H007 H 0.189370 0.727953 0.275770 0.114 Uiso 1 1 calc R U . . .
N1 N -0.01549(13) 0.11825(13) 0.08454(10) 0.0443(3) Uani 1 1 d . . . . .
N2 N 0.25170(12) 0.11700(12) 0.34197(9) 0.0374(3) Uani 1 1 d . . . . .
C1 C 0.20927(17) 0.59979(15) 0.21382(13) 0.0461(4) Uani 1 1 d . . . . .
C2 C 0.15160(16) 0.52780(15) 0.26499(13) 0.0452(4) Uani 1 1 d . . . . .
C3 C 0.16175(16) 0.42310(15) 0.25060(12) 0.0447(4) Uani 1 1 d . . . . .
H3 H 0.128021 0.375556 0.285883 0.054 Uiso 1 1 calc R U . . .
C4 C 0.22029(15) 0.38737(14) 0.18560(12) 0.0400(3) Uani 1 1 d . . . . .
C5 C 0.26892(16) 0.45679(15) 0.13222(12) 0.0425(4) Uani 1 1 d . . . . .
H5 H 0.305745 0.431034 0.086952 0.051 Uiso 1 1 calc R U . . .
C6 C 0.26485(16) 0.56403(15) 0.14366(12) 0.0438(4) Uani 1 1 d . . . . .
C7 C 0.3150(2) 0.63712(18) 0.08026(15) 0.0589(5) Uani 1 1 d . . . . .
C8 C 0.2127(3) 0.6510(3) 0.0254(2) 0.1042(10) Uani 1 1 d . . . . .
H8A H 0.142859 0.573616 -0.007177 0.156 Uiso 1 1 calc R U . . .
H8B H 0.241179 0.686534 -0.020658 0.156 Uiso 1 1 calc R U . . .
H8C H 0.190062 0.701640 0.069739 0.156 Uiso 1 1 calc R U . . .
C9 C 0.4218(3) 0.7606(2) 0.1407(2) 0.0888(9) Uani 1 1 d . . . . .
H9A H 0.394527 0.803669 0.187176 0.133 Uiso 1 1 calc R U . . .
H9B H 0.451614 0.804609 0.099827 0.133 Uiso 1 1 calc R U . . .
H9C H 0.486402 0.751057 0.173213 0.133 Uiso 1 1 calc R U . . .
C10 C 0.3637(3) 0.5747(2) 0.00626(19) 0.0827(8) Uani 1 1 d . . . . .
H10A H 0.427399 0.564092 0.038802 0.124 Uiso 1 1 calc R U . . .
H10B H 0.395893 0.623063 -0.031261 0.124 Uiso 1 1 calc R U . . .
H10C H 0.298327 0.497819 -0.035101 0.124 Uiso 1 1 calc R U . . .
C11 C 0.0748(2) 0.55852(19) 0.33085(16) 0.0606(5) Uani 1 1 d . . . . .
C12 C 0.1552(3) 0.6685(2) 0.42148(18) 0.0818(7) Uani 1 1 d . . . . .
H12A H 0.210610 0.651960 0.458046 0.123 Uiso 1 1 calc R U . . .
H12B H 0.104426 0.686869 0.459452 0.123 Uiso 1 1 calc R U . . .
H12C H 0.201097 0.735698 0.403823 0.123 Uiso 1 1 calc R U . . .
C13 C -0.0221(3) 0.5798(3) 0.2759(2) 0.0951(9) Uani 1 1 d . . . . .
H13A H 0.018046 0.648096 0.257842 0.143 Uiso 1 1 calc R U . . .
H13B H -0.072249 0.594269 0.316313 0.143 Uiso 1 1 calc R U . . .
H13C H -0.072388 0.510221 0.219360 0.143 Uiso 1 1 calc R U . . .
C14 C 0.0064(3) 0.4552(3) 0.3645(2) 0.0982(10) Uani 1 1 d . . . . .
H14A H -0.045608 0.383802 0.309690 0.147 Uiso 1 1 calc R U . . .
H14B H -0.042403 0.475363 0.403679 0.147 Uiso 1 1 calc R U . . .
H14C H 0.064420 0.441474 0.401113 0.147 Uiso 1 1 calc R U . . .
C15 C 0.21973(16) 0.26723(14) 0.16706(12) 0.0402(4) Uani 1 1 d . . . . .
H15 H 0.252956 0.251097 0.112003 0.048 Uiso 1 1 calc R U . . .
C16 C 0.09643(15) 0.16390(14) 0.14675(11) 0.0404(4) Uani 1 1 d . . . . .
C17 C 0.09514(15) 0.09721(14) 0.20184(11) 0.0391(3) Uani 1 1 d . . . . .
C18 C 0.21728(14) 0.15763(14) 0.26891(11) 0.0362(3) Uani 1 1 d . . . . .
C19 C 0.29135(15) 0.25560(14) 0.25088(12) 0.0394(3) Uani 1 1 d . . . . .
C20 C 0.42263(16) 0.33830(15) 0.29555(13) 0.0448(4) Uani 1 1 d . . . . .
C21 C 0.47586(18) 0.37074(18) 0.39211(15) 0.0583(5) Uani 1 1 d . . . . .
H21 H 0.427229 0.341805 0.430795 0.070 Uiso 1 1 calc R U . . .
C22 C 0.6003(2) 0.4455(2) 0.43179(19) 0.0751(7) Uani 1 1 d . . . . .
H22 H 0.634282 0.465577 0.496550 0.090 Uiso 1 1 calc R U . . .
C23 C 0.6736(2) 0.4902(2) 0.3767(2) 0.0820(7) Uani 1 1 d . . . . .
H23 H 0.757180 0.539848 0.403580 0.098 Uiso 1 1 calc R U . . .
C24 C 0.6225(2) 0.4609(3) 0.2814(2) 0.0868(8) Uani 1 1 d . . . . .
H24 H 0.671818 0.491535 0.243705 0.104 Uiso 1 1 calc R U . . .
C25 C 0.4984(2) 0.3862(2) 0.24096(17) 0.0647(5) Uani 1 1 d . . . . .
H25 H 0.465124 0.367780 0.176365 0.078 Uiso 1 1 calc R U . . .
C26 C -0.02497(15) -0.00169(15) 0.17228(12) 0.0416(4) Uani 1 1 d . . . . .
C27 C -0.09336(16) 0.01530(16) 0.09962(12) 0.0439(4) Uani 1 1 d . . . . .
C28 C -0.21854(17) -0.06480(19) 0.05574(13) 0.0538(5) Uani 1 1 d . . . . .
C29 C -0.2987(2) -0.0489(3) -0.01662(17) 0.0757(7) Uani 1 1 d . . . . .
H29A H -0.296293 0.027625 0.010155 0.114 Uiso 1 1 calc R U . . .
H29B H -0.381268 -0.111474 -0.033125 0.114 Uiso 1 1 calc R U . . .
H29C H -0.269627 -0.052814 -0.073153 0.114 Uiso 1 1 calc R U . . .
C30 C -0.0407(2) 0.1735(2) 0.01842(15) 0.0629(5) Uani 1 1 d . . . . .
H30A H -0.087330 0.212827 0.041525 0.094 Uiso 1 1 calc R U . . .
H30B H -0.086555 0.112777 -0.043774 0.094 Uiso 1 1 calc R U . . .
H30C H 0.035086 0.231175 0.013877 0.094 Uiso 1 1 calc R U . . .
C31 C -0.26716(18) -0.1631(2) 0.08350(15) 0.0646(6) Uani 1 1 d . . . . .
H31 H -0.349169 -0.218698 0.055189 0.078 Uiso 1 1 calc R U . . .
C32 C -0.20030(18) -0.1835(2) 0.15136(15) 0.0627(5) Uani 1 1 d . . . . .
H32 H -0.237716 -0.252183 0.166082 0.075 Uiso 1 1 calc R U . . .
C33 C -0.07945(17) -0.10303(17) 0.19692(14) 0.0514(4) Uani 1 1 d . . . . .
H33 H -0.034983 -0.115849 0.243116 0.062 Uiso 1 1 calc R U . . .
C34 C 0.21754(15) 0.14506(14) 0.43049(12) 0.0404(4) Uani 1 1 d . . . . .
C35 C 0.10275(17) 0.13546(18) 0.42961(14) 0.0524(4) Uani 1 1 d . . . . .
H35 H 0.046737 0.110184 0.371402 0.063 Uiso 1 1 calc R U . . .
C36 C 0.0699(2) 0.1630(2) 0.51438(16) 0.0648(5) Uani 1 1 d . . . . .
H36 H -0.007473 0.156744 0.513106 0.078 Uiso 1 1 calc R U . . .
C37 C 0.1518(2) 0.1994(2) 0.59977(16) 0.0685(6) Uani 1 1 d . . . . .
H37 H 0.129633 0.217451 0.656692 0.082 Uiso 1 1 calc R U . . .
C38 C 0.2670(2) 0.2098(2) 0.60247(14) 0.0644(5) Uani 1 1 d . . . . .
H38 H 0.321948 0.234395 0.661098 0.077 Uiso 1 1 calc R U . . .
C39 C 0.30140(17) 0.18366(17) 0.51819(13) 0.0487(4) Uani 1 1 d . . . . .
C40 C 0.5125(2) 0.2659(3) 0.59840(19) 0.0862(8) Uani 1 1 d . . . . .
H40A H 0.587802 0.275092 0.582981 0.129 Uiso 1 1 calc R U . . .
H40B H 0.500915 0.229547 0.646250 0.129 Uiso 1 1 calc R U . . .
H40C H 0.515688 0.343181 0.622638 0.129 Uiso 1 1 calc R U . . .
C41 C 0.42604(16) 0.04043(16) 0.31733(12) 0.0441(4) Uani 1 1 d . . . . .
C42 C 0.4826(2) 0.0925(2) 0.25665(16) 0.0621(5) Uani 1 1 d . . . . .
H42 H 0.440532 0.111552 0.213879 0.075 Uiso 1 1 calc R U . . .
C43 C 0.6019(2) 0.1161(2) 0.25963(19) 0.0716(6) Uani 1 1 d . . . . .
H43 H 0.639759 0.151821 0.218736 0.086 Uiso 1 1 calc R U . . .
C44 C 0.66671(19) 0.0881(2) 0.32186(16) 0.0619(5) Uani 1 1 d . . . . .
C45 C 0.6089(2) 0.0381(2) 0.38334(16) 0.0667(6) Uani 1 1 d . . . . .
H45 H 0.651282 0.020154 0.426860 0.080 Uiso 1 1 calc R U . . .
C46 C 0.48932(19) 0.0141(2) 0.38165(15) 0.0593(5) Uani 1 1 d . . . . .
H46 H 0.451913 -0.019541 0.423667 0.071 Uiso 1 1 calc R U . . .
C47 C 0.7949(2) 0.1087(3) 0.3209(2) 0.0881(8) Uani 1 1 d . . . . .
H47A H 0.852713 0.183651 0.370339 0.132 Uiso 1 1 calc R U . . .
H47B H 0.807616 0.110964 0.259643 0.132 Uiso 1 1 calc R U . . .
H47C H 0.806114 0.044702 0.332253 0.132 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O1 1.4248(13) . ?
S1 O2 1.4314(13) . ?
S1 N2 1.6595(13) . ?
S1 C41 1.7603(18) . ?
O3 C39 1.362(2) . ?
O3 C40 1.424(3) . ?
O007 H007 0.8200 . ?
O007 C1 1.369(2) . ?
N1 C16 1.365(2) . ?
N1 C27 1.397(2) . ?
N1 C30 1.455(2) . ?
N2 C18 1.4385(19) . ?
N2 C34 1.444(2) . ?
C1 C2 1.403(2) . ?
C1 C6 1.409(3) . ?
C2 C3 1.391(2) . ?
C2 C11 1.544(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.382(2) . ?
C4 C5 1.379(2) . ?
C4 C15 1.519(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.392(2) . ?
C6 C7 1.538(2) . ?
C7 C8 1.535(4) . ?
C7 C9 1.529(3) . ?
C7 C10 1.533(3) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.530(4) . ?
C11 C13 1.542(4) . ?
C11 C14 1.530(3) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15 0.9800 . ?
C15 C16 1.492(2) . ?
C15 C19 1.534(2) . ?
C16 C17 1.356(2) . ?
C17 C18 1.467(2) . ?
C17 C26 1.427(2) . ?
C18 C19 1.359(2) . ?
C19 C20 1.473(2) . ?
C20 C21 1.387(3) . ?
C20 C25 1.393(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.385(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.366(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.372(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.383(3) . ?
C25 H25 0.9300 . ?
C26 C27 1.426(2) . ?
C26 C33 1.396(3) . ?
C27 C28 1.409(3) . ?
C28 C29 1.501(3) . ?
C28 C31 1.383(3) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31 0.9300 . ?
C31 C32 1.390(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.374(3) . ?
C33 H33 0.9300 . ?
C34 C35 1.380(2) . ?
C34 C39 1.396(2) . ?
C35 H35 0.9300 . ?
C35 C36 1.385(3) . ?
C36 H36 0.9300 . ?
C36 C37 1.364(3) . ?
C37 H37 0.9300 . ?
C37 C38 1.378(3) . ?
C38 H38 0.9300 . ?
C38 C39 1.386(3) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 C42 1.376(3) . ?
C41 C46 1.377(2) . ?
C42 H42 0.9300 . ?
C42 C43 1.378(3) . ?
C43 H43 0.9300 . ?
C43 C44 1.383(3) . ?
C44 C45 1.380(3) . ?
C44 C47 1.507(3) . ?
C45 H45 0.9300 . ?
C45 C46 1.384(3) . ?
C46 H46 0.9300 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 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
O1 S1 O2 120.03(8) . . ?
O1 S1 N2 106.62(7) . . ?
O1 S1 C41 106.31(8) . . ?
O2 S1 N2 107.10(7) . . ?
O2 S1 C41 108.42(8) . . ?
N2 S1 C41 107.84(7) . . ?
C39 O3 C40 117.99(18) . . ?
C1 O007 H007 109.5 . . ?
C16 N1 C27 106.75(13) . . ?
C16 N1 C30 123.38(16) . . ?
C27 N1 C30 129.86(16) . . ?
C18 N2 S1 116.58(10) . . ?
C18 N2 C34 118.67(12) . . ?
C34 N2 S1 118.91(10) . . ?
O007 C1 C2 121.58(16) . . ?
O007 C1 C6 115.81(16) . . ?
C2 C1 C6 122.60(15) . . ?
C1 C2 C11 122.40(16) . . ?
C3 C2 C1 116.90(15) . . ?
C3 C2 C11 120.64(16) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 C2 122.17(15) . . ?
C4 C3 H3 118.9 . . ?
C3 C4 C15 119.83(15) . . ?
C5 C4 C3 119.06(15) . . ?
C5 C4 C15 120.85(15) . . ?
C4 C5 H5 118.8 . . ?
C4 C5 C6 122.35(16) . . ?
C6 C5 H5 118.8 . . ?
C1 C6 C7 122.04(15) . . ?
C5 C6 C1 116.66(15) . . ?
C5 C6 C7 121.28(16) . . ?
C8 C7 C6 109.9(2) . . ?
C9 C7 C6 110.88(18) . . ?
C9 C7 C8 110.0(2) . . ?
C9 C7 C10 106.8(2) . . ?
C10 C7 C6 111.36(16) . . ?
C10 C7 C8 107.8(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C2 111.70(18) . . ?
C12 C11 C13 110.0(2) . . ?
C12 C11 C14 106.5(2) . . ?
C13 C11 C2 110.19(19) . . ?
C14 C11 C2 111.02(17) . . ?
C14 C11 C13 107.3(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C4 C15 H15 108.4 . . ?
C4 C15 C19 116.09(14) . . ?
C16 C15 C4 114.50(14) . . ?
C16 C15 H15 108.4 . . ?
C16 C15 C19 100.66(13) . . ?
C19 C15 H15 108.4 . . ?
N1 C16 C15 135.53(15) . . ?
C17 C16 N1 111.78(15) . . ?
C17 C16 C15 112.67(14) . . ?
C16 C17 C18 107.08(14) . . ?
C16 C17 C26 107.35(14) . . ?
C26 C17 C18 145.55(15) . . ?
N2 C18 C17 124.20(14) . . ?
C19 C18 N2 125.88(14) . . ?
C19 C18 C17 109.92(14) . . ?
C18 C19 C15 109.51(14) . . ?
C18 C19 C20 129.03(15) . . ?
C20 C19 C15 121.33(14) . . ?
C21 C20 C19 122.10(16) . . ?
C21 C20 C25 117.48(17) . . ?
C25 C20 C19 120.42(17) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 C20 121.0(2) . . ?
C22 C21 H21 119.5 . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.7(2) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 120.3 . . ?
C22 C23 C24 119.3(2) . . ?
C24 C23 H23 120.3 . . ?
C23 C24 H24 119.7 . . ?
C23 C24 C25 120.6(2) . . ?
C25 C24 H24 119.7 . . ?
C20 C25 H25 119.5 . . ?
C24 C25 C20 120.9(2) . . ?
C24 C25 H25 119.5 . . ?
C27 C26 C17 105.61(14) . . ?
C33 C26 C17 134.20(16) . . ?
C33 C26 C27 120.14(16) . . ?
N1 C27 C26 108.45(14) . . ?
N1 C27 C28 130.37(16) . . ?
C28 C27 C26 121.18(17) . . ?
C27 C28 C29 124.4(2) . . ?
C31 C28 C27 115.73(17) . . ?
C31 C28 C29 119.88(19) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N1 C30 H30A 109.5 . . ?
N1 C30 H30B 109.5 . . ?
N1 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31 118.2 . . ?
C28 C31 C32 123.66(18) . . ?
C32 C31 H31 118.2 . . ?
C31 C32 H32 119.7 . . ?
C33 C32 C31 120.7(2) . . ?
C33 C32 H32 119.7 . . ?
C26 C33 H33 120.8 . . ?
C32 C33 C26 118.50(18) . . ?
C32 C33 H33 120.8 . . ?
C35 C34 N2 120.62(15) . . ?
C35 C34 C39 119.30(16) . . ?
C39 C34 N2 120.07(15) . . ?
C34 C35 H35 119.6 . . ?
C34 C35 C36 120.78(19) . . ?
C36 C35 H35 119.6 . . ?
C35 C36 H36 120.2 . . ?
C37 C36 C35 119.6(2) . . ?
C37 C36 H36 120.2 . . ?
C36 C37 H37 119.7 . . ?
C36 C37 C38 120.6(2) . . ?
C38 C37 H37 119.7 . . ?
C37 C38 H38 119.9 . . ?
C37 C38 C39 120.3(2) . . ?
C39 C38 H38 119.9 . . ?
O3 C39 C34 116.52(16) . . ?
O3 C39 C38 124.11(17) . . ?
C38 C39 C34 119.36(19) . . ?
O3 C40 H40A 109.5 . . ?
O3 C40 H40B 109.5 . . ?
O3 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 S1 119.86(13) . . ?
C42 C41 C46 119.99(18) . . ?
C46 C41 S1 119.88(15) . . ?
C41 C42 H42 120.2 . . ?
C41 C42 C43 119.59(19) . . ?
C43 C42 H42 120.2 . . ?
C42 C43 H43 119.2 . . ?
C42 C43 C44 121.7(2) . . ?
C44 C43 H43 119.2 . . ?
C43 C44 C47 121.1(2) . . ?
C45 C44 C43 117.69(19) . . ?
C45 C44 C47 121.2(2) . . ?
C44 C45 H45 119.3 . . ?
C44 C45 C46 121.43(19) . . ?
C46 C45 H45 119.3 . . ?
C41 C46 C45 119.6(2) . . ?
C41 C46 H46 120.2 . . ?
C45 C46 H46 120.2 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 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 N2 C18 C17 72.53(18) . . . . ?
S1 N2 C18 C19 -107.00(17) . . . . ?
S1 N2 C34 C35 -110.01(16) . . . . ?
S1 N2 C34 C39 70.74(19) . . . . ?
S1 C41 C42 C43 -172.92(19) . . . . ?
S1 C41 C46 C45 172.67(17) . . . . ?
O1 S1 N2 C18 -16.48(13) . . . . ?
O1 S1 N2 C34 136.28(12) . . . . ?
O1 S1 C41 C42 42.72(18) . . . . ?
O1 S1 C41 C46 -131.28(16) . . . . ?
O2 S1 N2 C18 -146.15(12) . . . . ?
O2 S1 N2 C34 6.62(14) . . . . ?
O2 S1 C41 C42 173.04(16) . . . . ?
O2 S1 C41 C46 -0.96(18) . . . . ?
O007 C1 C2 C3 -174.96(18) . . . . ?
O007 C1 C2 C11 7.9(3) . . . . ?
O007 C1 C6 C5 176.12(17) . . . . ?
O007 C1 C6 C7 -5.8(3) . . . . ?
N1 C16 C17 C18 -177.04(14) . . . . ?
N1 C16 C17 C26 1.8(2) . . . . ?
N1 C27 C28 C29 -3.9(3) . . . . ?
N1 C27 C28 C31 176.28(18) . . . . ?
N2 S1 C41 C42 -71.31(17) . . . . ?
N2 S1 C41 C46 114.69(16) . . . . ?
N2 C18 C19 C15 179.77(14) . . . . ?
N2 C18 C19 C20 3.9(3) . . . . ?
N2 C34 C35 C36 -179.59(18) . . . . ?
N2 C34 C39 O3 -0.6(2) . . . . ?
N2 C34 C39 C38 -179.75(17) . . . . ?
C1 C2 C3 C4 -3.2(3) . . . . ?
C1 C2 C11 C12 -70.4(3) . . . . ?
C1 C2 C11 C13 52.2(3) . . . . ?
C1 C2 C11 C14 170.9(2) . . . . ?
C1 C6 C7 C8 -57.3(3) . . . . ?
C1 C6 C7 C9 64.5(3) . . . . ?
C1 C6 C7 C10 -176.7(2) . . . . ?
C2 C1 C6 C5 -5.0(3) . . . . ?
C2 C1 C6 C7 173.04(18) . . . . ?
C2 C3 C4 C5 -0.9(3) . . . . ?
C2 C3 C4 C15 -175.09(16) . . . . ?
C3 C2 C11 C12 112.5(2) . . . . ?
C3 C2 C11 C13 -124.9(2) . . . . ?
C3 C2 C11 C14 -6.2(3) . . . . ?
C3 C4 C5 C6 2.2(3) . . . . ?
C3 C4 C15 C16 49.5(2) . . . . ?
C3 C4 C15 C19 -67.2(2) . . . . ?
C4 C5 C6 C1 0.7(3) . . . . ?
C4 C5 C6 C7 -177.43(17) . . . . ?
C4 C15 C16 N1 52.5(3) . . . . ?
C4 C15 C16 C17 -129.24(16) . . . . ?
C4 C15 C19 C18 126.32(16) . . . . ?
C4 C15 C19 C20 -57.4(2) . . . . ?
C5 C4 C15 C16 -124.55(17) . . . . ?
C5 C4 C15 C19 118.74(18) . . . . ?
C5 C6 C7 C8 120.7(2) . . . . ?
C5 C6 C7 C9 -117.5(2) . . . . ?
C5 C6 C7 C10 1.3(3) . . . . ?
C6 C1 C2 C3 6.2(3) . . . . ?
C6 C1 C2 C11 -170.91(18) . . . . ?
C11 C2 C3 C4 174.02(18) . . . . ?
C15 C4 C5 C6 176.36(16) . . . . ?
C15 C16 C17 C18 4.25(19) . . . . ?
C15 C16 C17 C26 -176.87(14) . . . . ?
C15 C19 C20 C21 148.27(18) . . . . ?
C15 C19 C20 C25 -32.3(2) . . . . ?
C16 N1 C27 C26 -0.82(19) . . . . ?
C16 N1 C27 C28 179.09(18) . . . . ?
C16 C15 C19 C18 2.13(17) . . . . ?
C16 C15 C19 C20 178.37(15) . . . . ?
C16 C17 C18 N2 177.69(14) . . . . ?
C16 C17 C18 C19 -2.71(19) . . . . ?
C16 C17 C26 C27 -2.24(19) . . . . ?
C16 C17 C26 C33 175.1(2) . . . . ?
C17 C18 C19 C15 0.18(19) . . . . ?
C17 C18 C19 C20 -175.68(16) . . . . ?
C17 C26 C27 N1 1.88(18) . . . . ?
C17 C26 C27 C28 -178.04(16) . . . . ?
C17 C26 C33 C32 -178.6(2) . . . . ?
C18 N2 C34 C35 42.2(2) . . . . ?
C18 N2 C34 C39 -137.07(16) . . . . ?
C18 C17 C26 C27 175.9(2) . . . . ?
C18 C17 C26 C33 -6.8(4) . . . . ?
C18 C19 C20 C21 -36.3(3) . . . . ?
C18 C19 C20 C25 143.2(2) . . . . ?
C19 C15 C16 N1 177.75(19) . . . . ?
C19 C15 C16 C17 -3.96(18) . . . . ?
C19 C20 C21 C22 177.8(2) . . . . ?
C19 C20 C25 C24 -177.9(2) . . . . ?
C20 C21 C22 C23 0.6(4) . . . . ?
C21 C20 C25 C24 1.6(3) . . . . ?
C21 C22 C23 C24 0.5(4) . . . . ?
C22 C23 C24 C25 -0.5(5) . . . . ?
C23 C24 C25 C20 -0.5(4) . . . . ?
C25 C20 C21 C22 -1.6(3) . . . . ?
C26 C17 C18 N2 -0.4(4) . . . . ?
C26 C17 C18 C19 179.2(2) . . . . ?
C26 C27 C28 C29 175.96(19) . . . . ?
C26 C27 C28 C31 -3.8(3) . . . . ?
C27 N1 C16 C15 177.65(18) . . . . ?
C27 N1 C16 C17 -0.64(19) . . . . ?
C27 C26 C33 C32 -1.6(3) . . . . ?
C27 C28 C31 C32 1.1(3) . . . . ?
C28 C31 C32 C33 1.3(4) . . . . ?
C29 C28 C31 C32 -178.6(2) . . . . ?
C30 N1 C16 C15 -3.0(3) . . . . ?
C30 N1 C16 C17 178.68(16) . . . . ?
C30 N1 C27 C26 179.91(18) . . . . ?
C30 N1 C27 C28 -0.2(3) . . . . ?
C31 C32 C33 C26 -1.1(3) . . . . ?
C33 C26 C27 N1 -175.92(16) . . . . ?
C33 C26 C27 C28 4.2(3) . . . . ?
C34 N2 C18 C17 -80.30(19) . . . . ?
C34 N2 C18 C19 100.17(19) . . . . ?
C34 C35 C36 C37 -0.4(3) . . . . ?
C35 C34 C39 O3 -179.86(17) . . . . ?
C35 C34 C39 C38 1.0(3) . . . . ?
C35 C36 C37 C38 0.4(4) . . . . ?
C36 C37 C38 C39 0.2(4) . . . . ?
C37 C38 C39 O3 180.0(2) . . . . ?
C37 C38 C39 C34 -1.0(3) . . . . ?
C39 C34 C35 C36 -0.3(3) . . . . ?
C40 O3 C39 C34 159.5(2) . . . . ?
C40 O3 C39 C38 -21.4(3) . . . . ?
C41 S1 N2 C18 97.34(12) . . . . ?
C41 S1 N2 C34 -109.89(13) . . . . ?
C41 C42 C43 C44 0.5(4) . . . . ?
C42 C41 C46 C45 -1.3(3) . . . . ?
C42 C43 C44 C45 -1.7(4) . . . . ?
C42 C43 C44 C47 176.9(2) . . . . ?
C43 C44 C45 C46 1.4(3) . . . . ?
C44 C45 C46 C41 0.0(3) . . . . ?
C46 C41 C42 C43 1.1(3) . . . . ?
C47 C44 C45 C46 -177.2(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 2.624
_oxdiff_exptl_absorpt_empirical_full_min 0.257
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane and methanol'
####################################################################### 
# 
# 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_Compound_3ca
_database_code_depnum_ccdc_archive 'CCDC 2152045'
loop_
_audit_author_name
_audit_author_address
'Chun-An Fan'
;Lanzhou University
China
;
_audit_update_record             
;
2022-02-15 deposited with the CCDC.	2022-07-04 downloaded from the CCDC.
;
_audit_creation_date             2021-11-01
_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        'Compound 3ca'
_chemical_formula_moiety         'C47 H50 N2 O4 S'
_chemical_formula_sum            'C47 H50 N2 O4 S'
_chemical_formula_weight         738.95
_chemical_melting_point          482.15-483.15
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.55370(10)
_cell_length_b                   12.93580(10)
_cell_length_c                   30.0737(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.7820(10)
_cell_angle_gamma                90
_cell_volume                     4096.74(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    23371
_cell_measurement_temperature    291.7(2)
_cell_measurement_theta_max      76.3230
_cell_measurement_theta_min      2.9380
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.054
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49919
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.105a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            32293
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.437
_diffrn_reflns_theta_min         2.945
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      291.7(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     75.00 120.00   0.50    0.07    --  104.25 134.00 140.00   90
  2  ω    125.00 150.00   0.50    0.07    --  104.25 135.00 -40.00   50
  3  ω     93.00 176.00   0.50    0.07    --  104.25  45.00  60.00  166
  4  ω     29.00  99.00   0.50    0.05    --   46.32-135.00-106.00  140
  5  ω     33.00 120.00   0.50    0.07    --  104.25-135.00-106.00  174
  6  ω     34.00 110.00   0.50    0.07    --  104.25-125.00  30.00  152
  7  ω     51.00  76.00   0.50    0.07    --  104.25-134.00  73.00   50
  8  ω     51.00  76.00   0.50    0.07    --  104.25-125.00 120.00   50
  9  ω     80.00 110.00   0.50    0.07    --  104.25-125.00 120.00   60
 10  ω     51.00  76.00   0.50    0.05    --   46.32-134.00  73.00   50
 11  ω     33.00  92.00   0.50    0.07    --  104.25 -94.00-120.00  118
 12  ω     46.00  72.00   0.50    0.07    --  104.25 -61.00 -90.00   52
 13  ω     35.00  66.00   0.50    0.07    --  104.25 -61.00-120.00   62
 14  ω    -10.00  22.00   0.50    0.05    --   46.32 -19.00 120.00   64
 15  ω   -108.00 -29.00   0.50    0.07    -- -102.00 109.00  75.72  158
 16  ω    -74.00 -30.00   0.50    0.07    -- -102.00 134.00 140.00   88
 17  ω    -98.00 -73.00   0.50    0.07    -- -102.00 135.00 -40.00   50
 18  ω    -24.00   2.00   0.50    0.05    --  -46.32  19.00-180.00   52
 19  ω    -21.00  29.00   0.50    0.05    --  -46.32  19.00 -60.00  100
 20  ω      0.00  28.00   0.50    0.05    --  -46.32  19.00 -30.00   56
 21  ω    -68.00 -42.00   0.50    0.07    -- -102.00  61.00   0.00   52
 22  ω   -175.00-101.00   0.50    0.07    -- -102.00 -15.00-120.00  148
 23  ω   -158.00-132.00   0.50    0.07    -- -102.00-125.00-150.00   52
 24  ω   -113.00 -75.00   0.50    0.07    -- -102.00-125.00-150.00   76
 25  ω   -119.00 -68.00   0.50    0.05    --  -46.32-135.00-106.00  102
 26  ω    -98.00 -70.00   0.50    0.05    --  -46.32-134.00  73.00   56
 27  ω   -117.00 -75.00   0.50    0.05    --  -46.32-125.00 120.00   84
;
_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      -0.0554474000
_diffrn_orient_matrix_UB_12      0.0339842000
_diffrn_orient_matrix_UB_13      0.0438043000
_diffrn_orient_matrix_UB_21      -0.0161406000
_diffrn_orient_matrix_UB_22      -0.1141522000
_diffrn_orient_matrix_UB_23      0.0130880000
_diffrn_orient_matrix_UB_31      0.1344194000
_diffrn_orient_matrix_UB_32      0.0002764000
_diffrn_orient_matrix_UB_33      0.0233418000
_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                7319
_reflns_number_total             8231
_reflns_odcompleteness_completeness 99.88
_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 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.105a (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    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.255
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.035
_refine_ls_extinction_coef       0.00214(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         8231
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0424
_refine_ls_restrained_S_all      1.055
_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)+(0.0608P)²+1.0472P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1170
_refine_ls_wR_factor_ref         0.1199
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 H21C-H22B
 3.1 with sigma of 0.01
2.a Ternary CH refined with riding coordinates:
 C2(H2)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C11(H11), C15(H15), C19(H19), C29(H29), C30(H30), C31(H31),
 C32(H32), C33(H33), C35(H35), C36(H36), C37(H37), C38(H38), C42(H42), C43(H43),
  C45(H45), C46(H46)
2.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,
 H27B,H27C), C40(H40A,H40B,H40C), C47(H47A,H47B,H47C)
2.d Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.44747(3) 0.72160(2) 0.35227(2) 0.03871(11) Uani 1 1 d . . . . .
O1 O 0.41620(15) -0.03396(9) 0.39796(6) 0.0854(5) Uani 1 1 d . . . . .
H1 H 0.479357 -0.068681 0.405018 0.128 Uiso 1 1 calc R U . . .
O2 O 0.42205(13) 0.63611(10) 0.25591(4) 0.0623(3) Uani 1 1 d . . . . .
O3 O 0.46494(11) 0.73697(8) 0.39936(3) 0.0476(3) Uani 1 1 d . . . . .
O4 O 0.36252(11) 0.78625(8) 0.32599(4) 0.0525(3) Uani 1 1 d . . . . .
N1 N 0.33635(13) 0.44168(10) 0.48537(4) 0.0446(3) Uani 1 1 d . . . . .
N2 N 0.39871(11) 0.60045(8) 0.34459(4) 0.0360(2) Uani 1 1 d . . . . .
C1 C 0.39836(13) 0.44966(10) 0.44721(4) 0.0385(3) Uani 1 1 d . . . . .
C2 C 0.50302(13) 0.39271(10) 0.42697(5) 0.0374(3) Uani 1 1 d . . . . .
H2 H 0.582145 0.403548 0.445307 0.045 Uiso 1 1 calc R U . . .
C3 C 0.50984(13) 0.45252(10) 0.38281(4) 0.0359(3) Uani 1 1 d . . . . .
C4 C 0.42228(12) 0.52972(10) 0.38114(4) 0.0342(3) Uani 1 1 d . . . . .
C5 C 0.35261(13) 0.53014(10) 0.42153(5) 0.0373(3) Uani 1 1 d . . . . .
C6 C 0.25531(13) 0.57937(11) 0.44490(5) 0.0404(3) Uani 1 1 d . . . . .
C7 C 0.24744(14) 0.52105(12) 0.48462(5) 0.0444(3) Uani 1 1 d . . . . .
C8 C 0.16112(17) 0.54656(15) 0.51592(6) 0.0584(4) Uani 1 1 d . . . . .
H8 H 0.156269 0.508254 0.541927 0.070 Uiso 1 1 calc R U . . .
C9 C 0.08292(17) 0.63069(16) 0.50705(7) 0.0650(5) Uani 1 1 d . . . . .
H9 H 0.024959 0.648812 0.527695 0.078 Uiso 1 1 calc R U . . .
C10 C 0.08749(15) 0.68958(14) 0.46829(7) 0.0587(4) Uani 1 1 d . . . . .
C11 C 0.17384(14) 0.66425(12) 0.43737(6) 0.0493(4) Uani 1 1 d . . . . .
H11 H 0.177895 0.703469 0.411582 0.059 Uiso 1 1 calc R U . . .
C12 C 0.3584(2) 0.36421(14) 0.51970(6) 0.0616(5) Uani 1 1 d . . . . .
H12A H 0.378444 0.397522 0.547811 0.092 Uiso 1 1 calc R U . . .
H12B H 0.427914 0.320818 0.512505 0.092 Uiso 1 1 calc R U . . .
H12C H 0.283351 0.322884 0.521571 0.092 Uiso 1 1 calc R U . . .
C13 C -0.00309(19) 0.77975(18) 0.45984(9) 0.0819(7) Uani 1 1 d . . . . .
H13A H 0.031790 0.827055 0.439304 0.123 Uiso 1 1 calc R U . . .
H13B H -0.014942 0.814678 0.487428 0.123 Uiso 1 1 calc R U . . .
H13C H -0.083376 0.754504 0.447462 0.123 Uiso 1 1 calc R U . . .
C14 C 0.48124(13) 0.27705(10) 0.42067(5) 0.0371(3) Uani 1 1 d . . . . .
C15 C 0.57537(13) 0.20633(10) 0.43282(5) 0.0389(3) Uani 1 1 d . . . . .
H15 H 0.651609 0.230066 0.446393 0.047 Uiso 1 1 calc R U . . .
C16 C 0.55983(13) 0.10062(10) 0.42541(5) 0.0398(3) Uani 1 1 d . . . . .
C17 C 0.44204(15) 0.06803(11) 0.40609(5) 0.0452(3) Uani 1 1 d . . . . .
C18 C 0.34275(14) 0.13734(11) 0.39438(5) 0.0436(3) Uani 1 1 d . . . . .
C19 C 0.36625(13) 0.24157(11) 0.40160(5) 0.0422(3) Uani 1 1 d . . . . .
H19 H 0.302925 0.289173 0.393397 0.051 Uiso 1 1 calc R U . . .
C20 C 0.67123(15) 0.02496(12) 0.43652(5) 0.0482(4) Uani 1 1 d . . . . .
C21 C 0.6357(2) -0.06039(15) 0.46903(8) 0.0733(6) Uani 1 1 d . . . . .
H21A H 0.635802 -0.032446 0.498607 0.110 Uiso 1 1 calc R U . . .
H21B H 0.696416 -0.115558 0.468565 0.110 Uiso 1 1 calc R U . . .
H21C H 0.552620 -0.086447 0.460221 0.110 Uiso 1 1 calc DR U . . .
C22 C 0.7133(2) -0.0230(2) 0.39316(7) 0.0848(7) Uani 1 1 d . . . . .
H22A H 0.777527 0.019626 0.381346 0.127 Uiso 1 1 calc R U . . .
H22B H 0.641647 -0.027630 0.371857 0.127 Uiso 1 1 calc DR U . . .
H22C H 0.746900 -0.090861 0.399177 0.127 Uiso 1 1 calc R U . . .
C23 C 0.78582(18) 0.08054(16) 0.45915(8) 0.0737(6) Uani 1 1 d . . . . .
H23A H 0.814912 0.132736 0.439543 0.111 Uiso 1 1 calc R U . . .
H23B H 0.852706 0.031597 0.465906 0.111 Uiso 1 1 calc R U . . .
H23C H 0.761835 0.112222 0.486211 0.111 Uiso 1 1 calc R U . . .
C24 C 0.21179(16) 0.09956(13) 0.37494(7) 0.0598(5) Uani 1 1 d . . . . .
C25 C 0.1518(2) 0.0276(2) 0.40825(11) 0.1071(10) Uani 1 1 d . . . . .
H25A H 0.068077 0.008214 0.396779 0.161 Uiso 1 1 calc R U . . .
H25B H 0.146508 0.062777 0.436174 0.161 Uiso 1 1 calc R U . . .
H25C H 0.203143 -0.033266 0.412638 0.161 Uiso 1 1 calc R U . . .
C26 C 0.2248(2) 0.0429(2) 0.33057(8) 0.0895(8) Uani 1 1 d . . . . .
H26A H 0.144543 0.012998 0.320708 0.134 Uiso 1 1 calc R U . . .
H26B H 0.287342 -0.010688 0.334653 0.134 Uiso 1 1 calc R U . . .
H26C H 0.250525 0.091099 0.308618 0.134 Uiso 1 1 calc R U . . .
C27 C 0.1201(2) 0.18942(19) 0.36557(11) 0.0967(9) Uani 1 1 d . . . . .
H27A H 0.153640 0.234907 0.344031 0.145 Uiso 1 1 calc R U . . .
H27B H 0.109544 0.226732 0.392675 0.145 Uiso 1 1 calc R U . . .
H27C H 0.039333 0.163128 0.354111 0.145 Uiso 1 1 calc R U . . .
C28 C 0.60139(13) 0.42340(10) 0.35041(5) 0.0400(3) Uani 1 1 d . . . . .
C29 C 0.71777(15) 0.37884(14) 0.36488(6) 0.0555(4) Uani 1 1 d . . . . .
H29 H 0.736989 0.368339 0.395164 0.067 Uiso 1 1 calc R U . . .
C30 C 0.80425(18) 0.35033(18) 0.33467(9) 0.0755(6) Uani 1 1 d . . . . .
H30 H 0.881147 0.320830 0.344837 0.091 Uiso 1 1 calc R U . . .
C31 C 0.77805(19) 0.36504(18) 0.28963(8) 0.0770(6) Uani 1 1 d . . . . .
H31 H 0.836616 0.345201 0.269471 0.092 Uiso 1 1 calc R U . . .
C32 C 0.6649(2) 0.40919(16) 0.27474(7) 0.0671(5) Uani 1 1 d . . . . .
H32 H 0.647342 0.420498 0.244421 0.081 Uiso 1 1 calc R U . . .
C33 C 0.57654(16) 0.43702(13) 0.30475(5) 0.0512(4) Uani 1 1 d . . . . .
H33 H 0.499320 0.465298 0.294178 0.061 Uiso 1 1 calc R U . . .
C34 C 0.29589(14) 0.57840(11) 0.31217(5) 0.0433(3) Uani 1 1 d . . . . .
C35 C 0.18480(16) 0.53525(13) 0.32567(7) 0.0575(4) Uani 1 1 d . . . . .
H35 H 0.176357 0.521612 0.355695 0.069 Uiso 1 1 calc R U . . .
C36 C 0.0861(2) 0.51229(17) 0.29456(9) 0.0804(7) Uani 1 1 d . . . . .
H36 H 0.011969 0.482210 0.303597 0.096 Uiso 1 1 calc R U . . .
C37 C 0.0980(2) 0.53400(18) 0.25057(9) 0.0888(8) Uani 1 1 d . . . . .
H37 H 0.030628 0.520056 0.229924 0.107 Uiso 1 1 calc R U . . .
C38 C 0.2076(2) 0.57603(16) 0.23635(7) 0.0761(6) Uani 1 1 d . . . . .
H38 H 0.214118 0.590122 0.206262 0.091 Uiso 1 1 calc R U . . .
C39 C 0.30935(18) 0.59768(13) 0.26687(5) 0.0536(4) Uani 1 1 d . . . . .
C40 C 0.4487(3) 0.6401(2) 0.21016(6) 0.0847(7) Uani 1 1 d . . . . .
H40A H 0.388355 0.684611 0.194373 0.127 Uiso 1 1 calc R U . . .
H40B H 0.442751 0.571900 0.197646 0.127 Uiso 1 1 calc R U . . .
H40C H 0.532845 0.666627 0.207597 0.127 Uiso 1 1 calc R U . . .
C41 C 0.59977(15) 0.72962(11) 0.33185(5) 0.0462(3) Uani 1 1 d . . . . .
C42 C 0.70151(17) 0.68314(14) 0.35552(6) 0.0585(4) Uani 1 1 d . . . . .
H42 H 0.688429 0.643346 0.380558 0.070 Uiso 1 1 calc R U . . .
C43 C 0.8220(2) 0.69639(17) 0.34163(9) 0.0766(6) Uani 1 1 d . . . . .
H43 H 0.890020 0.664615 0.357407 0.092 Uiso 1 1 calc R U . . .
C44 C 0.8443(2) 0.75591(17) 0.30474(10) 0.0835(7) Uani 1 1 d . . . . .
C45 C 0.7410(2) 0.79882(18) 0.28106(9) 0.0846(7) Uani 1 1 d . . . . .
H45 H 0.753798 0.836879 0.255502 0.102 Uiso 1 1 calc R U . . .
C46 C 0.6192(2) 0.78677(15) 0.29428(7) 0.0649(5) Uani 1 1 d . . . . .
H46 H 0.550935 0.816928 0.277991 0.078 Uiso 1 1 calc R U . . .
C47 C 0.9785(3) 0.7739(2) 0.29156(15) 0.1414(16) Uani 1 1 d . . . . .
H47A H 0.979203 0.775256 0.259657 0.212 Uiso 1 1 calc R U . . .
H47B H 1.032396 0.719094 0.303159 0.212 Uiso 1 1 calc R U . . .
H47C H 1.009061 0.838768 0.303495 0.212 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 O3 1.4301(11) . ?
S1 O4 1.4262(11) . ?
S1 N2 1.6609(11) . ?
S1 C41 1.7611(16) . ?
O1 H1 0.8200 . ?
O1 C17 1.3660(18) . ?
O2 C39 1.350(2) . ?
O2 C40 1.423(2) . ?
N1 C1 1.3619(18) . ?
N1 C7 1.390(2) . ?
N1 C12 1.447(2) . ?
N2 C4 1.4391(16) . ?
N2 C34 1.4388(17) . ?
C1 C2 1.491(2) . ?
C1 C5 1.3654(19) . ?
C2 H2 0.9800 . ?
C2 C3 1.5428(19) . ?
C2 C14 1.5237(18) . ?
C3 C4 1.3592(18) . ?
C3 C28 1.466(2) . ?
C4 C5 1.4609(19) . ?
C5 C6 1.4313(19) . ?
C6 C7 1.420(2) . ?
C6 C11 1.404(2) . ?
C7 C8 1.392(2) . ?
C8 H8 0.9300 . ?
C8 C9 1.381(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.396(3) . ?
C10 C11 1.384(2) . ?
C10 C13 1.519(3) . ?
C11 H11 0.9300 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.3818(18) . ?
C14 C19 1.3859(19) . ?
C15 H15 0.9300 . ?
C15 C16 1.3934(19) . ?
C16 C17 1.402(2) . ?
C16 C20 1.5492(19) . ?
C17 C18 1.406(2) . ?
C18 C19 1.385(2) . ?
C18 C24 1.544(2) . ?
C19 H19 0.9300 . ?
C20 C21 1.538(3) . ?
C20 C22 1.535(3) . ?
C20 C23 1.528(2) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.535(3) . ?
C24 C26 1.536(3) . ?
C24 C27 1.527(3) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.400(2) . ?
C28 C33 1.392(2) . ?
C29 H29 0.9300 . ?
C29 C30 1.380(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.378(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.372(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.387(2) . ?
C33 H33 0.9300 . ?
C34 C35 1.383(2) . ?
C34 C39 1.401(2) . ?
C35 H35 0.9300 . ?
C35 C36 1.386(3) . ?
C36 H36 0.9300 . ?
C36 C37 1.366(4) . ?
C37 H37 0.9300 . ?
C37 C38 1.372(4) . ?
C38 H38 0.9300 . ?
C38 C39 1.394(2) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 C42 1.386(2) . ?
C41 C46 1.377(2) . ?
C42 H42 0.9300 . ?
C42 C43 1.375(3) . ?
C43 H43 0.9300 . ?
C43 C44 1.383(3) . ?
C44 C45 1.379(4) . ?
C44 C47 1.514(3) . ?
C45 H45 0.9300 . ?
C45 C46 1.379(3) . ?
C46 H46 0.9300 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 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
O3 S1 N2 106.70(6) . . ?
O3 S1 C41 106.03(7) . . ?
O4 S1 O3 120.16(7) . . ?
O4 S1 N2 107.38(6) . . ?
O4 S1 C41 109.09(7) . . ?
N2 S1 C41 106.78(6) . . ?
C17 O1 H1 109.5 . . ?
C39 O2 C40 118.87(16) . . ?
C1 N1 C7 106.97(12) . . ?
C1 N1 C12 126.19(14) . . ?
C7 N1 C12 126.84(14) . . ?
C4 N2 S1 117.22(8) . . ?
C34 N2 S1 119.61(9) . . ?
C34 N2 C4 118.44(11) . . ?
N1 C1 C2 135.80(13) . . ?
N1 C1 C5 111.26(13) . . ?
C5 C1 C2 112.94(12) . . ?
C1 C2 H2 109.0 . . ?
C1 C2 C3 100.47(10) . . ?
C1 C2 C14 115.23(12) . . ?
C3 C2 H2 109.0 . . ?
C14 C2 H2 109.0 . . ?
C14 C2 C3 113.62(11) . . ?
C4 C3 C2 109.27(12) . . ?
C4 C3 C28 129.84(13) . . ?
C28 C3 C2 120.89(12) . . ?
N2 C4 C5 124.17(11) . . ?
C3 C4 N2 125.32(12) . . ?
C3 C4 C5 110.51(12) . . ?
C1 C5 C4 106.79(12) . . ?
C1 C5 C6 107.46(13) . . ?
C6 C5 C4 145.75(13) . . ?
C7 C6 C5 105.09(13) . . ?
C11 C6 C5 136.09(14) . . ?
C11 C6 C7 118.82(14) . . ?
N1 C7 C6 109.21(13) . . ?
N1 C7 C8 129.44(15) . . ?
C8 C7 C6 121.35(16) . . ?
C7 C8 H8 121.1 . . ?
C9 C8 C7 117.73(17) . . ?
C9 C8 H8 121.1 . . ?
C8 C9 H9 118.7 . . ?
C8 C9 C10 122.57(16) . . ?
C10 C9 H9 118.7 . . ?
C9 C10 C13 120.18(17) . . ?
C11 C10 C9 119.51(17) . . ?
C11 C10 C13 120.30(19) . . ?
C6 C11 H11 120.0 . . ?
C10 C11 C6 120.02(17) . . ?
C10 C11 H11 120.0 . . ?
N1 C12 H12A 109.5 . . ?
N1 C12 H12B 109.5 . . ?
N1 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C2 121.15(12) . . ?
C15 C14 C19 119.01(12) . . ?
C19 C14 C2 119.83(12) . . ?
C14 C15 H15 118.9 . . ?
C14 C15 C16 122.16(13) . . ?
C16 C15 H15 118.9 . . ?
C15 C16 C17 116.95(12) . . ?
C15 C16 C20 120.38(13) . . ?
C17 C16 C20 122.62(13) . . ?
O1 C17 C16 121.72(13) . . ?
O1 C17 C18 115.74(13) . . ?
C16 C17 C18 122.53(13) . . ?
C17 C18 C24 121.78(13) . . ?
C19 C18 C17 117.29(13) . . ?
C19 C18 C24 120.92(13) . . ?
C14 C19 H19 119.0 . . ?
C18 C19 C14 122.00(13) . . ?
C18 C19 H19 119.0 . . ?
C21 C20 C16 112.16(14) . . ?
C22 C20 C16 109.24(13) . . ?
C22 C20 C21 110.26(16) . . ?
C23 C20 C16 111.47(13) . . ?
C23 C20 C21 105.90(15) . . ?
C23 C20 C22 107.68(17) . . ?
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 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C18 110.04(16) . . ?
C25 C24 C26 110.0(2) . . ?
C26 C24 C18 110.54(16) . . ?
C27 C24 C18 111.69(14) . . ?
C27 C24 C25 107.4(2) . . ?
C27 C24 C26 107.12(18) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C3 120.17(14) . . ?
C33 C28 C3 122.24(13) . . ?
C33 C28 C29 117.59(14) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 C28 120.69(18) . . ?
C30 C29 H29 119.7 . . ?
C29 C30 H30 119.6 . . ?
C31 C30 C29 120.78(19) . . ?
C31 C30 H30 119.6 . . ?
C30 C31 H31 120.3 . . ?
C32 C31 C30 119.49(17) . . ?
C32 C31 H31 120.3 . . ?
C31 C32 H32 119.9 . . ?
C31 C32 C33 120.2(2) . . ?
C33 C32 H32 119.9 . . ?
C28 C33 H33 119.4 . . ?
C32 C33 C28 121.19(17) . . ?
C32 C33 H33 119.4 . . ?
C35 C34 N2 119.80(14) . . ?
C35 C34 C39 119.96(15) . . ?
C39 C34 N2 120.22(14) . . ?
C34 C35 H35 119.9 . . ?
C34 C35 C36 120.2(2) . . ?
C36 C35 H35 119.9 . . ?
C35 C36 H36 120.1 . . ?
C37 C36 C35 119.8(2) . . ?
C37 C36 H36 120.1 . . ?
C36 C37 H37 119.5 . . ?
C36 C37 C38 121.09(18) . . ?
C38 C37 H37 119.5 . . ?
C37 C38 H38 119.9 . . ?
C37 C38 C39 120.2(2) . . ?
C39 C38 H38 119.9 . . ?
O2 C39 C34 116.77(13) . . ?
O2 C39 C38 124.46(18) . . ?
C38 C39 C34 118.77(19) . . ?
O2 C40 H40A 109.5 . . ?
O2 C40 H40B 109.5 . . ?
O2 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 S1 119.31(12) . . ?
C46 C41 S1 120.44(14) . . ?
C46 C41 C42 120.13(17) . . ?
C41 C42 H42 120.3 . . ?
C43 C42 C41 119.38(18) . . ?
C43 C42 H42 120.3 . . ?
C42 C43 H43 119.2 . . ?
C42 C43 C44 121.5(2) . . ?
C44 C43 H43 119.2 . . ?
C43 C44 C47 120.5(3) . . ?
C45 C44 C43 117.89(19) . . ?
C45 C44 C47 121.6(2) . . ?
C44 C45 H45 119.1 . . ?
C44 C45 C46 121.7(2) . . ?
C46 C45 H45 119.1 . . ?
C41 C46 C45 119.3(2) . . ?
C41 C46 H46 120.3 . . ?
C45 C46 H46 120.3 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 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 N2 C4 C3 -107.65(13) . . . . ?
S1 N2 C4 C5 73.61(15) . . . . ?
S1 N2 C34 C35 -118.09(14) . . . . ?
S1 N2 C34 C39 63.78(17) . . . . ?
S1 C41 C42 C43 -174.73(16) . . . . ?
S1 C41 C46 C45 174.71(17) . . . . ?
O1 C17 C18 C19 -179.13(16) . . . . ?
O1 C17 C18 C24 1.8(2) . . . . ?
O3 S1 N2 C4 -19.28(12) . . . . ?
O3 S1 N2 C34 136.00(11) . . . . ?
O3 S1 C41 C42 41.42(15) . . . . ?
O3 S1 C41 C46 -134.59(14) . . . . ?
O4 S1 N2 C4 -149.34(10) . . . . ?
O4 S1 N2 C34 5.95(13) . . . . ?
O4 S1 C41 C42 172.16(13) . . . . ?
O4 S1 C41 C46 -3.85(16) . . . . ?
N1 C1 C2 C3 178.56(15) . . . . ?
N1 C1 C2 C14 56.1(2) . . . . ?
N1 C1 C5 C4 -178.25(11) . . . . ?
N1 C1 C5 C6 1.05(16) . . . . ?
N1 C7 C8 C9 179.60(15) . . . . ?
N2 S1 C41 C42 -72.08(14) . . . . ?
N2 S1 C41 C46 111.91(14) . . . . ?
N2 C4 C5 C1 177.54(12) . . . . ?
N2 C4 C5 C6 -1.3(3) . . . . ?
N2 C34 C35 C36 -179.00(17) . . . . ?
N2 C34 C39 O2 0.6(2) . . . . ?
N2 C34 C39 C38 -179.61(15) . . . . ?
C1 N1 C7 C6 -0.06(16) . . . . ?
C1 N1 C7 C8 -179.63(15) . . . . ?
C1 C2 C3 C4 0.72(14) . . . . ?
C1 C2 C3 C28 -179.60(12) . . . . ?
C1 C2 C14 C15 -134.00(14) . . . . ?
C1 C2 C14 C19 47.35(18) . . . . ?
C1 C5 C6 C7 -1.03(15) . . . . ?
C1 C5 C6 C11 179.40(16) . . . . ?
C2 C1 C5 C4 1.89(16) . . . . ?
C2 C1 C5 C6 -178.81(11) . . . . ?
C2 C3 C4 N2 -178.55(11) . . . . ?
C2 C3 C4 C5 0.33(15) . . . . ?
C2 C3 C28 C29 -30.04(19) . . . . ?
C2 C3 C28 C33 149.02(14) . . . . ?
C2 C14 C15 C16 -176.83(13) . . . . ?
C2 C14 C19 C18 178.73(14) . . . . ?
C3 C2 C14 C15 110.83(15) . . . . ?
C3 C2 C14 C19 -67.81(17) . . . . ?
C3 C4 C5 C1 -1.36(15) . . . . ?
C3 C4 C5 C6 179.82(19) . . . . ?
C3 C28 C29 C30 179.47(16) . . . . ?
C3 C28 C33 C32 179.77(15) . . . . ?
C4 N2 C34 C35 36.90(19) . . . . ?
C4 N2 C34 C39 -141.23(14) . . . . ?
C4 C3 C28 C29 149.58(15) . . . . ?
C4 C3 C28 C33 -31.4(2) . . . . ?
C4 C5 C6 C7 177.78(19) . . . . ?
C4 C5 C6 C11 -1.8(3) . . . . ?
C5 C1 C2 C3 -1.63(15) . . . . ?
C5 C1 C2 C14 -124.14(13) . . . . ?
C5 C6 C7 N1 0.67(16) . . . . ?
C5 C6 C7 C8 -179.72(14) . . . . ?
C5 C6 C11 C10 179.29(16) . . . . ?
C6 C7 C8 C9 0.1(2) . . . . ?
C7 N1 C1 C2 179.19(15) . . . . ?
C7 N1 C1 C5 -0.63(16) . . . . ?
C7 C6 C11 C10 -0.2(2) . . . . ?
C7 C8 C9 C10 0.2(3) . . . . ?
C8 C9 C10 C11 -0.5(3) . . . . ?
C8 C9 C10 C13 178.54(17) . . . . ?
C9 C10 C11 C6 0.5(2) . . . . ?
C11 C6 C7 N1 -179.67(13) . . . . ?
C11 C6 C7 C8 -0.1(2) . . . . ?
C12 N1 C1 C2 -1.5(3) . . . . ?
C12 N1 C1 C5 178.65(14) . . . . ?
C12 N1 C7 C6 -179.33(14) . . . . ?
C12 N1 C7 C8 1.1(3) . . . . ?
C13 C10 C11 C6 -178.54(16) . . . . ?
C14 C2 C3 C4 124.35(12) . . . . ?
C14 C2 C3 C28 -55.96(16) . . . . ?
C14 C15 C16 C17 -1.9(2) . . . . ?
C14 C15 C16 C20 175.67(14) . . . . ?
C15 C14 C19 C18 0.1(2) . . . . ?
C15 C16 C17 O1 -179.09(16) . . . . ?
C15 C16 C17 C18 0.1(2) . . . . ?
C15 C16 C20 C21 123.69(17) . . . . ?
C15 C16 C20 C22 -113.74(18) . . . . ?
C15 C16 C20 C23 5.1(2) . . . . ?
C16 C17 C18 C19 1.6(2) . . . . ?
C16 C17 C18 C24 -177.41(16) . . . . ?
C17 C16 C20 C21 -58.9(2) . . . . ?
C17 C16 C20 C22 63.7(2) . . . . ?
C17 C16 C20 C23 -177.47(17) . . . . ?
C17 C18 C19 C14 -1.7(2) . . . . ?
C17 C18 C24 C25 60.1(2) . . . . ?
C17 C18 C24 C26 -61.6(2) . . . . ?
C17 C18 C24 C27 179.3(2) . . . . ?
C19 C14 C15 C16 1.8(2) . . . . ?
C19 C18 C24 C25 -118.9(2) . . . . ?
C19 C18 C24 C26 119.42(19) . . . . ?
C19 C18 C24 C27 0.2(3) . . . . ?
C20 C16 C17 O1 3.4(3) . . . . ?
C20 C16 C17 C18 -177.37(15) . . . . ?
C24 C18 C19 C14 177.34(15) . . . . ?
C28 C3 C4 N2 1.8(2) . . . . ?
C28 C3 C4 C5 -179.32(13) . . . . ?
C28 C29 C30 C31 0.0(3) . . . . ?
C29 C28 C33 C32 -1.2(2) . . . . ?
C29 C30 C31 C32 0.4(3) . . . . ?
C30 C31 C32 C33 -1.2(3) . . . . ?
C31 C32 C33 C28 1.6(3) . . . . ?
C33 C28 C29 C30 0.4(2) . . . . ?
C34 N2 C4 C3 96.77(16) . . . . ?
C34 N2 C4 C5 -81.97(16) . . . . ?
C34 C35 C36 C37 -1.1(3) . . . . ?
C35 C34 C39 O2 -177.49(15) . . . . ?
C35 C34 C39 C38 2.3(2) . . . . ?
C35 C36 C37 C38 1.6(4) . . . . ?
C36 C37 C38 C39 -0.2(4) . . . . ?
C37 C38 C39 O2 177.97(19) . . . . ?
C37 C38 C39 C34 -1.8(3) . . . . ?
C39 C34 C35 C36 -0.9(3) . . . . ?
C40 O2 C39 C34 169.18(16) . . . . ?
C40 O2 C39 C38 -10.5(3) . . . . ?
C41 S1 N2 C4 93.77(11) . . . . ?
C41 S1 N2 C34 -110.95(12) . . . . ?
C41 C42 C43 C44 0.6(3) . . . . ?
C42 C41 C46 C45 -1.3(3) . . . . ?
C42 C43 C44 C45 -2.4(4) . . . . ?
C42 C43 C44 C47 176.8(3) . . . . ?
C43 C44 C45 C46 2.4(4) . . . . ?
C44 C45 C46 C41 -0.6(4) . . . . ?
C46 C41 C42 C43 1.3(3) . . . . ?
C47 C44 C45 C46 -176.7(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 1.759
_oxdiff_exptl_absorpt_empirical_full_min 0.727
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane and methanol'
