# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_22020487tips1_0m
_database_code_depnum_ccdc_archive 'CCDC 2059510'
loop_
_audit_author_name
_audit_author_address
'Hui Xu'
;Shanghai Institute of Materia Medica
China
;
_audit_update_record             
;
2021-01-29 deposited with the CCDC.	2021-08-02 downloaded from the CCDC.
;
_audit_creation_date             2020-08-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H33 N3 O2 S'
_chemical_formula_sum            'C29 H33 N3 O2 S'
_chemical_formula_weight         487.64
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/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                   7.7589(12)
_cell_length_b                   9.054(2)
_cell_length_c                   37.137(7)
_cell_angle_alpha                90
_cell_angle_beta                 94.835(6)
_cell_angle_gamma                90
_cell_volume                     2599.6(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3696
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      25.113
_cell_measurement_theta_min      2.201
_shelx_estimated_absorpt_T_max   0.992
_shelx_estimated_absorpt_T_min   0.977
_exptl_absorpt_coefficient_mu    0.155
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6408
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1209 before and 0.0685 after correction. The Ratio of minimum to maximum transmission is 0.8599. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1032
_diffrn_reflns_av_unetI/netI     0.0864
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            20910
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.024
_diffrn_reflns_theta_max         25.024
_diffrn_reflns_theta_min         2.201
_diffrn_ambient_temperature      140.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'D8 VENTURE '
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3554
_reflns_number_total             4610
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.571
_refine_diff_density_min         -0.803
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         4610
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1223
_refine_ls_R_factor_gt           0.0950
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1714P)²+8.2530P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2583
_refine_ls_wR_factor_ref         0.2882
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.774(3)
 0.226(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Ternary CH refined with riding coordinates:
 C25(H25), C27(H27), C22(H22)
3.b Aromatic/amide H refined with riding coordinates:
 N2(H2), C13(H13), C8(H8), C16(H16), C10(H10), C9(H9), C6(H6), C12(H12), C7(H7)
3.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C29(H29A,H29B,H29C), C28(H28A,H28B,H28C), C21(H21A,H21B,
 H21C), C24(H24A,H24B,H24C), C23(H23A,H23B,H23C), C26(H26A,H26B,H26C)
;
_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 0.2112(2) 0.2374(2) 0.44580(5) 0.0286(5) Uani 1 1 d . . . . .
O2 O 0.0805(5) 0.6039(5) 0.34975(12) 0.0230(10) Uani 1 1 d . . . . .
O1 O 0.3261(6) 0.6942(5) 0.25376(12) 0.0250(11) Uani 1 1 d . . . . .
N1 N 0.3656(6) 0.6772(6) 0.35358(13) 0.0140(10) Uani 1 1 d . . . . .
N2 N 0.1581(6) 0.8037(6) 0.31726(13) 0.0185(11) Uani 1 1 d . . . . .
H2 H 0.048618 0.829185 0.313503 0.022 Uiso 1 1 calc R . . . .
N3 N 0.2887(7) 0.9375(6) 0.23587(13) 0.0192(12) Uani 1 1 d . . . . .
C18 C 0.1915(7) 0.6869(7) 0.34061(15) 0.0166(13) Uani 1 1 d . . . . .
C11 C 0.4551(7) 0.8897(7) 0.31849(15) 0.0148(12) Uani 1 1 d . . . . .
C13 C 0.7801(7) 0.8518(7) 0.35896(17) 0.0184(13) Uani 1 1 d . . . . .
H13 H 0.889448 0.840469 0.372209 0.022 Uiso 1 1 calc R . . . .
C20 C 0.3025(9) 0.3804(8) 0.41834(18) 0.0252(15) Uani 1 1 d . . . . .
C15 C 0.4859(8) 0.7791(7) 0.34403(16) 0.0154(12) Uani 1 1 d . . . . .
C8 C 0.1558(8) 1.3030(8) 0.29495(18) 0.0248(14) Uani 1 1 d . . . . .
H8 H 0.124366 1.383559 0.309434 0.030 Uiso 1 1 calc R . . . .
C14 C 0.6446(8) 0.7558(7) 0.36446(15) 0.0175(13) Uani 1 1 d . . . . .
C2 C 0.2781(7) 0.8908(7) 0.29796(16) 0.0158(13) Uani 1 1 d . . . . .
C5 C 0.2419(8) 1.0698(7) 0.25179(16) 0.0177(13) Uani 1 1 d . . . . .
C16 C 0.6155(8) 0.6328(7) 0.38755(16) 0.0202(14) Uani 1 1 d . . . . .
H16 H 0.700139 0.588775 0.404166 0.024 Uiso 1 1 calc R . . . .
C3 C 0.3002(8) 0.8245(7) 0.25988(16) 0.0189(13) Uani 1 1 d . . . . .
C19 C 0.3616(8) 0.4762(8) 0.40006(18) 0.0238(14) Uani 1 1 d . . . . .
C17 C 0.4484(8) 0.5892(7) 0.38194(16) 0.0202(14) Uani 1 1 d . . . . .
C10 C 0.5898(8) 0.9844(7) 0.31369(16) 0.0203(13) Uani 1 1 d . . . . .
H10 H 0.573891 1.063410 0.296907 0.024 Uiso 1 1 calc R . . . .
C9 C 0.1795(8) 1.1615(7) 0.31038(17) 0.0216(14) Uani 1 1 d . . . . .
H9 H 0.166124 1.145956 0.335288 0.026 Uiso 1 1 calc R . . . .
C25 C 0.2734(9) 0.2820(8) 0.49507(18) 0.0284(16) Uani 1 1 d . . . . .
H25 H 0.228677 0.383192 0.499771 0.034 Uiso 1 1 calc R . . . .
C4 C 0.2222(8) 1.0466(7) 0.28873(16) 0.0173(13) Uani 1 1 d . . . . .
C6 C 0.2229(8) 1.2095(7) 0.23656(18) 0.0217(14) Uani 1 1 d . . . . .
H6 H 0.239839 1.225480 0.211820 0.026 Uiso 1 1 calc R . . . .
C12 C 0.7523(8) 0.9649(7) 0.33365(17) 0.0217(14) Uani 1 1 d . . . . .
H12 H 0.844418 1.030500 0.329677 0.026 Uiso 1 1 calc R . . . .
C27 C -0.0276(9) 0.2505(8) 0.43678(17) 0.0264(15) Uani 1 1 d . . . . .
H27 H -0.079570 0.158581 0.446157 0.032 Uiso 1 1 calc R . . . .
C1 C 0.3169(10) 0.9228(8) 0.19759(16) 0.0278(16) Uani 1 1 d . . . . .
H1A H 0.213126 0.955344 0.182840 0.042 Uiso 1 1 calc GR . . . .
H1B H 0.340794 0.819279 0.192168 0.042 Uiso 1 1 calc GR . . . .
H1C H 0.415522 0.984016 0.192124 0.042 Uiso 1 1 calc GR . . . .
C7 C 0.1785(8) 1.3252(8) 0.25850(18) 0.0251(14) Uani 1 1 d . . . . .
H7 H 0.163186 1.421325 0.248487 0.030 Uiso 1 1 calc R . . . .
C29 C -0.1062(10) 0.3834(10) 0.4553(2) 0.0369(19) Uani 1 1 d . . . . .
H29A H -0.081796 0.375027 0.481537 0.055 Uiso 1 1 calc GR . . . .
H29B H -0.231611 0.385088 0.449264 0.055 Uiso 1 1 calc GR . . . .
H29C H -0.055292 0.474903 0.446881 0.055 Uiso 1 1 calc GR . . . .
C28 C -0.0839(10) 0.2618(9) 0.39543(18) 0.0344(17) Uani 1 1 d . . . . .
H28A H -0.031864 0.349897 0.385492 0.052 Uiso 1 1 calc GR . . . .
H28B H -0.210212 0.268949 0.391782 0.052 Uiso 1 1 calc GR . . . .
H28C H -0.044938 0.173718 0.383114 0.052 Uiso 1 1 calc GR . . . .
C21 C 0.1948(12) -0.0586(11) 0.4171(3) 0.052(2) Uani 1 1 d . . . . .
H21A H 0.094818 -0.074415 0.431065 0.078 Uiso 1 1 calc GR . . . .
H21B H 0.258347 -0.151532 0.415384 0.078 Uiso 1 1 calc GR . . . .
H21C H 0.155043 -0.024386 0.392743 0.078 Uiso 1 1 calc GR . . . .
C24 C 0.4696(10) 0.2848(10) 0.5043(2) 0.0399(19) Uani 1 1 d . . . . .
H24A H 0.517543 0.186736 0.500092 0.060 Uiso 1 1 calc GR . . . .
H24B H 0.494892 0.312144 0.529692 0.060 Uiso 1 1 calc GR . . . .
H24C H 0.521867 0.357280 0.488883 0.060 Uiso 1 1 calc GR . . . .
C22 C 0.3094(11) 0.0535(9) 0.4351(3) 0.045(2) Uani 1 1 d . . . . .
H22 H 0.338737 0.009785 0.459622 0.054 Uiso 1 1 calc R . . . .
C23 C 0.4811(11) 0.0639(11) 0.4201(3) 0.049(2) Uani 1 1 d . . . . .
H23A H 0.474285 0.134727 0.400036 0.073 Uiso 1 1 calc GR . . . .
H23B H 0.513823 -0.033319 0.411253 0.073 Uiso 1 1 calc GR . . . .
H23C H 0.568133 0.097160 0.438991 0.073 Uiso 1 1 calc GR . . . .
C26 C 0.1853(11) 0.1743(11) 0.51964(19) 0.046(2) Uani 1 1 d . . . . .
H26A H 0.059581 0.179648 0.514266 0.069 Uiso 1 1 calc GR . . . .
H26B H 0.215031 0.200996 0.544979 0.069 Uiso 1 1 calc GR . . . .
H26C H 0.224918 0.073563 0.515362 0.069 Uiso 1 1 calc GR . . . .


_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 C20 1.827(7) . ?
S1 C25 1.896(7) . ?
S1 C27 1.859(7) . ?
S1 C22 1.887(8) . ?
O2 C18 1.212(8) . ?
O1 C3 1.221(8) . ?
N1 C18 1.398(7) . ?
N1 C15 1.380(8) . ?
N1 C17 1.429(8) . ?
N2 H2 0.8800 . ?
N2 C18 1.378(8) . ?
N2 C2 1.454(8) . ?
N3 C5 1.397(8) . ?
N3 C3 1.355(8) . ?
N3 C1 1.462(8) . ?
C11 C15 1.386(9) . ?
C11 C2 1.513(8) . ?
C11 C10 1.375(9) . ?
C13 H13 0.9500 . ?
C13 C14 1.393(9) . ?
C13 C12 1.394(9) . ?
C20 C19 1.215(10) . ?
C15 C14 1.407(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.409(9) . ?
C8 C7 1.394(9) . ?
C14 C16 1.435(9) . ?
C2 C3 1.559(8) . ?
C2 C4 1.507(9) . ?
C5 C4 1.409(8) . ?
C5 C6 1.388(9) . ?
C16 H16 0.9500 . ?
C16 C17 1.354(9) . ?
C19 C17 1.425(9) . ?
C10 H10 0.9500 . ?
C10 C12 1.419(9) . ?
C9 H9 0.9500 . ?
C9 C4 1.372(9) . ?
C25 H25 1.0000 . ?
C25 C24 1.532(11) . ?
C25 C26 1.535(10) . ?
C6 H6 0.9500 . ?
C6 C7 1.388(10) . ?
C12 H12 0.9500 . ?
C27 H27 1.0000 . ?
C27 C29 1.537(10) . ?
C27 C28 1.564(9) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C7 H7 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 C22 1.473(12) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C22 H22 1.0000 . ?
C22 C23 1.492(11) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?

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
C20 S1 C25 108.0(3) . . ?
C20 S1 C27 106.4(3) . . ?
C20 S1 C22 109.0(3) . . ?
C27 S1 C25 109.2(3) . . ?
C27 S1 C22 115.6(4) . . ?
C22 S1 C25 108.4(4) . . ?
C18 N1 C17 130.6(5) . . ?
C15 N1 C18 121.6(5) . . ?
C15 N1 C17 106.8(5) . . ?
C18 N2 H2 115.4 . . ?
C18 N2 C2 129.2(5) . . ?
C2 N2 H2 115.4 . . ?
C5 N3 C1 123.7(5) . . ?
C3 N3 C5 112.0(5) . . ?
C3 N3 C1 124.3(5) . . ?
O2 C18 N1 123.6(6) . . ?
O2 C18 N2 123.4(5) . . ?
N2 C18 N1 113.0(5) . . ?
C15 C11 C2 116.5(5) . . ?
C10 C11 C15 116.7(6) . . ?
C10 C11 C2 126.7(6) . . ?
C14 C13 H13 120.6 . . ?
C14 C13 C12 118.8(6) . . ?
C12 C13 H13 120.6 . . ?
C19 C20 S1 179.4(6) . . ?
N1 C15 C11 125.3(5) . . ?
N1 C15 C14 110.0(5) . . ?
C11 C15 C14 124.8(6) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C7 C8 C9 120.2(6) . . ?
C13 C14 C15 117.7(6) . . ?
C13 C14 C16 137.0(6) . . ?
C15 C14 C16 105.3(5) . . ?
N2 C2 C11 109.8(5) . . ?
N2 C2 C3 111.2(5) . . ?
N2 C2 C4 115.9(5) . . ?
C11 C2 C3 106.9(5) . . ?
C4 C2 C11 110.6(5) . . ?
C4 C2 C3 101.9(5) . . ?
N3 C5 C4 109.7(5) . . ?
C6 C5 N3 129.1(5) . . ?
C6 C5 C4 121.1(6) . . ?
C14 C16 H16 125.3 . . ?
C17 C16 C14 109.3(5) . . ?
C17 C16 H16 125.3 . . ?
O1 C3 N3 127.6(6) . . ?
O1 C3 C2 125.0(6) . . ?
N3 C3 C2 107.4(5) . . ?
C20 C19 C17 172.9(7) . . ?
C16 C17 N1 108.5(5) . . ?
C16 C17 C19 128.4(6) . . ?
C19 C17 N1 123.2(6) . . ?
C11 C10 H10 119.8 . . ?
C11 C10 C12 120.5(6) . . ?
C12 C10 H10 119.8 . . ?
C8 C9 H9 120.6 . . ?
C4 C9 C8 118.7(6) . . ?
C4 C9 H9 120.6 . . ?
S1 C25 H25 107.4 . . ?
C24 C25 S1 112.7(5) . . ?
C24 C25 H25 107.4 . . ?
C24 C25 C26 111.2(6) . . ?
C26 C25 S1 110.4(5) . . ?
C26 C25 H25 107.4 . . ?
C5 C4 C2 108.0(5) . . ?
C9 C4 C2 131.0(6) . . ?
C9 C4 C5 120.6(6) . . ?
C5 C6 H6 120.9 . . ?
C5 C6 C7 118.1(6) . . ?
C7 C6 H6 120.9 . . ?
C13 C12 C10 121.5(6) . . ?
C13 C12 H12 119.2 . . ?
C10 C12 H12 119.2 . . ?
S1 C27 H27 108.0 . . ?
C29 C27 S1 113.3(5) . . ?
C29 C27 H27 108.0 . . ?
C29 C27 C28 107.4(6) . . ?
C28 C27 S1 111.9(4) . . ?
C28 C27 H27 108.0 . . ?
N3 C1 H1A 109.5 . . ?
N3 C1 H1B 109.5 . . ?
N3 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C8 C7 H7 119.4 . . ?
C6 C7 C8 121.3(6) . . ?
C6 C7 H7 119.4 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
S1 C22 H22 102.9 . . ?
C21 C22 S1 117.7(6) . . ?
C21 C22 H22 102.9 . . ?
C21 C22 C23 113.3(8) . . ?
C23 C22 S1 114.3(6) . . ?
C23 C22 H22 102.9 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.774(3)
2 0.226(3)

