# 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. 
# 
#######################################################################

data_chenzmjkw-175p
_database_code_depnum_ccdc_archive 'CCDC 2102317'
loop_
_audit_author_name
_audit_author_address
Jikai
;Shanghai Jiao Tong University
China
;
_audit_update_record             
;
2021-08-10 deposited with the CCDC.	2021-11-03 downloaded from the CCDC.
;
_audit_creation_date             2021-05-07
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H20 S'
_chemical_formula_sum            'C18 H20 S'
_chemical_formula_weight         268.40
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H S'
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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   29.0653(6)
_cell_length_b                   5.67134(10)
_cell_length_c                   19.4203(4)
_cell_angle_alpha                90
_cell_angle_beta                 108.856(2)
_cell_angle_gamma                90
_cell_volume                     3029.43(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5070
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      74.3310
_cell_measurement_theta_min      3.2460
_shelx_estimated_absorpt_T_max   0.966
_shelx_estimated_absorpt_T_min   0.845
_exptl_absorpt_coefficient_mu    1.743
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88948
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0184
_diffrn_reflns_av_unetI/netI     0.0182
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            9077
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.958
_diffrn_reflns_theta_min         3.213
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -23.00  27.00   0.50    0.05    --  -48.70  19.00  30.00  100
  2  ω    -55.00  24.00   0.50    0.05    --  -48.70  82.00 -71.00  158
  3  ω    -59.00 -29.00   0.50    0.10    -- -101.00  61.00 -60.00   60
  4  ω    -75.00 -45.00   0.50    0.10    -- -101.00  82.00 -71.00   60
  5  ω   -120.00 -88.00   0.50    0.10    -- -101.00 -45.00-150.00   64
  6  ω   -118.00 -74.00   0.50    0.05    --  -48.70-125.00-120.00   88
  7  ω   -120.00 -95.00   0.50    0.05    --  -48.70-125.00 -60.00   50
  8  ω   -120.00 -84.00   0.50    0.05    --  -48.70-125.00 -90.00   72
  9  ω   -160.00 -97.00   0.50    0.10    -- -101.00 -45.00-120.00  126
 10  ω   -173.00 -97.00   0.50    0.10    -- -101.00 -61.00-150.00  152
 11  ω    -22.00  71.00   0.50    0.05    --   48.70 -82.00 166.00  186
 12  ω     44.00 123.00   0.50    0.10    --  103.25 -82.00 166.00  158
 13  ω    139.00 177.00   0.50    0.10    --  103.25  15.00  30.00   76
 14  ω    129.00 178.00   0.50    0.10    --  103.25  30.00  60.00   98
 15  ω     89.00 167.00   0.50    0.10    --  103.25  82.00 -71.00  156
 16  ω     93.00 124.00   0.50    0.10    --  103.25  15.00  30.00   62
 17  ω     91.00 116.00   0.50    0.10    --  103.25  30.00  60.00   50
 18  ω     69.00  96.00   0.50    0.10    --  103.25 -94.00 -30.00   54
 19  ω     32.00  57.00   0.50    0.10    --  103.25 -61.00 -30.00   50
 20  ω   -159.00-129.00   0.50    0.10    -- -101.00 -82.00 166.00   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0362910000
_diffrn_orient_matrix_UB_12      0.1590057000
_diffrn_orient_matrix_UB_13      0.0562466000
_diffrn_orient_matrix_UB_21      -0.0001946000
_diffrn_orient_matrix_UB_22      0.1744451000
_diffrn_orient_matrix_UB_23      -0.0608670000
_diffrn_orient_matrix_UB_31      -0.0426718000
_diffrn_orient_matrix_UB_32      0.1344341000
_diffrn_orient_matrix_UB_33      0.0125383000
_diffrn_oxdiff_digest_frames     
;
018f45d191cb2cab0e03bc33a8992db7de018800f5f
;
_diffrn_oxdiff_digest_hkl        
;
014a4b4800d76f1294e5841d9c3504e893b81d
;
_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_target            Mo
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2515
_reflns_number_total             2955
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.201
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.035
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         2955
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0392
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0635P)²+1.0192P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1119
_refine_ls_wR_factor_ref         0.1176
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1), C3(H3)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B)
2.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C14(H14)
2.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C)
;
_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 0.12047(2) 0.55886(8) 0.21085(2) 0.06402(17) Uani 1 1 d . . . . .
C1 C 0.07788(6) 0.3165(3) 0.19212(8) 0.0628(4) Uani 1 1 d . . . . .
H1 H 0.091119 0.183725 0.172229 0.075 Uiso 1 1 calc R . . . .
C2 C 0.07049(6) 0.2429(4) 0.26243(9) 0.0683(5) Uani 1 1 d . . . . .
H2A H 0.044341 0.128262 0.251298 0.082 Uiso 1 1 calc R . . . .
H2B H 0.059986 0.379699 0.283366 0.082 Uiso 1 1 calc R . . . .
C3 C 0.11502(6) 0.1365(3) 0.32007(8) 0.0528(4) Uani 1 1 d . . . . .
H3 H 0.117444 -0.027785 0.305947 0.063 Uiso 1 1 calc R . . . .
C4 C 0.16366(5) 0.2530(3) 0.32734(7) 0.0483(3) Uani 1 1 d . . . . .
C5 C 0.16868(5) 0.4404(3) 0.28345(8) 0.0497(3) Uani 1 1 d . . . . .
C6 C 0.10278(5) 0.1306(3) 0.39069(8) 0.0504(3) Uani 1 1 d . . . . .
C7 C 0.11449(6) 0.3146(3) 0.43990(8) 0.0552(4) Uani 1 1 d . . . . .
H7 H 0.131717 0.443203 0.431254 0.066 Uiso 1 1 calc R . . . .
C8 C 0.10082(7) 0.3099(3) 0.50221(9) 0.0659(5) Uani 1 1 d . . . . .
H8 H 0.109314 0.434073 0.535183 0.079 Uiso 1 1 calc R . . . .
C9 C 0.07483(7) 0.1228(4) 0.51530(10) 0.0732(5) Uani 1 1 d . . . . .
H9 H 0.065509 0.120349 0.556817 0.088 Uiso 1 1 calc R . . . .
C10 C 0.06275(7) -0.0602(4) 0.46679(12) 0.0753(5) Uani 1 1 d . . . . .
H10 H 0.045184 -0.187455 0.475457 0.090 Uiso 1 1 calc R . . . .
C11 C 0.07657(7) -0.0569(3) 0.40476(11) 0.0653(4) Uani 1 1 d . . . . .
H11 H 0.068131 -0.182222 0.372195 0.078 Uiso 1 1 calc R . . . .
C12 C 0.21374(6) 0.5453(3) 0.29328(9) 0.0585(4) Uani 1 1 d . . . . .
H12 H 0.215921 0.670186 0.263453 0.070 Uiso 1 1 calc R . . . .
C13 C 0.25508(6) 0.4679(3) 0.34626(9) 0.0611(4) Uani 1 1 d . . . . .
C14 C 0.25071(6) 0.2743(3) 0.38694(9) 0.0603(4) Uani 1 1 d . . . . .
H14 H 0.278564 0.214548 0.421204 0.072 Uiso 1 1 calc R . . . .
C15 C 0.20643(5) 0.1653(3) 0.37879(8) 0.0534(4) Uani 1 1 d . . . . .
C16 C 0.03095(7) 0.4007(5) 0.13589(10) 0.0890(7) Uani 1 1 d . . . . .
H16A H 0.017687 0.529040 0.155668 0.134 Uiso 1 1 calc GR . . . .
H16B H 0.007965 0.273422 0.123501 0.134 Uiso 1 1 calc GR . . . .
H16C H 0.037620 0.452806 0.093035 0.134 Uiso 1 1 calc GR . . . .
C17 C 0.20635(7) -0.0474(3) 0.42550(10) 0.0685(5) Uani 1 1 d . . . . .
H17A H 0.194141 -0.003336 0.464071 0.103 Uiso 1 1 calc GR . . . .
H17B H 0.238902 -0.106456 0.445843 0.103 Uiso 1 1 calc GR . . . .
H17C H 0.185966 -0.167754 0.396267 0.103 Uiso 1 1 calc GR . . . .
C18 C 0.30347(7) 0.5866(4) 0.35825(13) 0.0850(6) Uani 1 1 d . . . . .
H18A H 0.300528 0.700013 0.320364 0.127 Uiso 1 1 calc GR . . . .
H18B H 0.327314 0.470444 0.357454 0.127 Uiso 1 1 calc GR . . . .
H18C H 0.313358 0.664933 0.404552 0.127 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 C1 1.8064(18) . ?
S1 C5 1.7681(15) . ?
C1 H1 0.9800 . ?
C1 C2 1.508(2) . ?
C1 C16 1.523(2) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.535(2) . ?
C3 H3 0.9800 . ?
C3 C4 1.525(2) . ?
C3 C6 1.525(2) . ?
C4 C5 1.399(2) . ?
C4 C15 1.410(2) . ?
C5 C12 1.394(2) . ?
C6 C7 1.381(2) . ?
C6 C11 1.386(2) . ?
C7 H7 0.9300 . ?
C7 C8 1.391(2) . ?
C8 H8 0.9300 . ?
C8 C9 1.373(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.369(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.388(3) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C12 C13 1.377(2) . ?
C13 C14 1.382(3) . ?
C13 C18 1.508(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.390(2) . ?
C15 C17 1.510(2) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 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
C5 S1 C1 100.74(8) . . ?
S1 C1 H1 109.5 . . ?
C2 C1 S1 108.49(12) . . ?
C2 C1 H1 109.5 . . ?
C2 C1 C16 112.31(15) . . ?
C16 C1 S1 107.60(15) . . ?
C16 C1 H1 109.5 . . ?
C1 C2 H2A 108.3 . . ?
C1 C2 H2B 108.3 . . ?
C1 C2 C3 115.85(14) . . ?
H2A C2 H2B 107.4 . . ?
C3 C2 H2A 108.3 . . ?
C3 C2 H2B 108.3 . . ?
C2 C3 H3 106.8 . . ?
C4 C3 C2 115.78(14) . . ?
C4 C3 H3 106.8 . . ?
C6 C3 C2 106.13(12) . . ?
C6 C3 H3 106.8 . . ?
C6 C3 C4 113.89(12) . . ?
C5 C4 C3 123.29(13) . . ?
C5 C4 C15 117.25(14) . . ?
C15 C4 C3 119.42(14) . . ?
C4 C5 S1 124.23(11) . . ?
C12 C5 S1 114.48(12) . . ?
C12 C5 C4 121.27(14) . . ?
C7 C6 C3 121.93(14) . . ?
C7 C6 C11 118.14(15) . . ?
C11 C6 C3 119.82(15) . . ?
C6 C7 H7 119.6 . . ?
C6 C7 C8 120.77(16) . . ?
C8 C7 H7 119.6 . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.33(17) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 H9 120.2 . . ?
C10 C9 C8 119.52(16) . . ?
C10 C9 H9 120.2 . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.34(17) . . ?
C11 C10 H10 119.8 . . ?
C6 C11 C10 120.90(17) . . ?
C6 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C5 C12 H12 119.3 . . ?
C13 C12 C5 121.36(16) . . ?
C13 C12 H12 119.3 . . ?
C12 C13 C14 117.47(15) . . ?
C12 C13 C18 121.20(18) . . ?
C14 C13 C18 121.32(17) . . ?
C13 C14 H14 118.6 . . ?
C13 C14 C15 122.74(15) . . ?
C15 C14 H14 118.6 . . ?
C4 C15 C17 122.37(15) . . ?
C14 C15 C4 119.71(15) . . ?
C14 C15 C17 117.91(15) . . ?
C1 C16 H16A 109.5 . . ?
C1 C16 H16B 109.5 . . ?
C1 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 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 C1 C2 C3 -66.0(2) . . . . ?
S1 C5 C12 C13 -178.11(13) . . . . ?
C1 S1 C5 C4 -20.73(14) . . . . ?
C1 S1 C5 C12 157.71(12) . . . . ?
C1 C2 C3 C4 39.6(2) . . . . ?
C1 C2 C3 C6 167.01(16) . . . . ?
C2 C3 C4 C5 -2.0(2) . . . . ?
C2 C3 C4 C15 -179.70(14) . . . . ?
C2 C3 C6 C7 -91.52(18) . . . . ?
C2 C3 C6 C11 84.47(19) . . . . ?
C3 C4 C5 S1 -3.3(2) . . . . ?
C3 C4 C5 C12 178.37(14) . . . . ?
C3 C4 C15 C14 -178.42(13) . . . . ?
C3 C4 C15 C17 2.5(2) . . . . ?
C3 C6 C7 C8 176.84(14) . . . . ?
C3 C6 C11 C10 -176.53(16) . . . . ?
C4 C3 C6 C7 37.0(2) . . . . ?
C4 C3 C6 C11 -146.97(15) . . . . ?
C4 C5 C12 C13 0.4(2) . . . . ?
C5 S1 C1 C2 51.65(14) . . . . ?
C5 S1 C1 C16 173.39(13) . . . . ?
C5 C4 C15 C14 3.7(2) . . . . ?
C5 C4 C15 C17 -175.40(14) . . . . ?
C5 C12 C13 C14 3.2(3) . . . . ?
C5 C12 C13 C18 -178.11(17) . . . . ?
C6 C3 C4 C5 -125.44(15) . . . . ?
C6 C3 C4 C15 56.84(19) . . . . ?
C6 C7 C8 C9 -0.8(3) . . . . ?
C7 C6 C11 C10 -0.4(3) . . . . ?
C7 C8 C9 C10 0.5(3) . . . . ?
C8 C9 C10 C11 -0.1(3) . . . . ?
C9 C10 C11 C6 0.0(3) . . . . ?
C11 C6 C7 C8 0.8(2) . . . . ?
C12 C13 C14 C15 -3.3(3) . . . . ?
C13 C14 C15 C4 -0.2(2) . . . . ?
C13 C14 C15 C17 179.00(16) . . . . ?
C15 C4 C5 S1 174.49(11) . . . . ?
C15 C4 C5 C12 -3.9(2) . . . . ?
C16 C1 C2 C3 175.21(17) . . . . ?
C18 C13 C14 C15 177.98(17) . . . . ?

_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 1.607
_oxdiff_exptl_absorpt_empirical_full_min 0.833
