# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_mwj_auto
_database_code_depnum_ccdc_archive 'CCDC 2393054'
loop_
_audit_author_name
_audit_author_address
'C-H alkylated cyclohexanol'
;Liaocheng university
China
;
_audit_update_record             
;
2024-10-23 deposited with the CCDC.	2025-01-31 downloaded from the CCDC.
;
_audit_creation_date             2024-08-10
_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        1
_chemical_formula_moiety         'C14 H20 O3 S'
_chemical_formula_sum            'C14 H20 O3 S'
_chemical_formula_weight         268.36
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        '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                   22.0552(3)
_cell_length_b                   5.67162(7)
_cell_length_c                   22.7509(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.7926(12)
_cell_angle_gamma                90
_cell_volume                     2812.44(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5146
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      67.8850
_cell_measurement_theta_min      3.9350
_shelx_estimated_absorpt_T_max   0.923
_shelx_estimated_absorpt_T_min   0.888
_exptl_absorpt_coefficient_mu    2.035
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41529
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.102a (Rigaku Oxford Diffraction, 2023)
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    1.268
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            7352
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.964
_diffrn_reflns_theta_min         3.932
_diffrn_ambient_temperature      293
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     11.00 112.00   0.50    0.50    --   42.30 -13.00-101.00  202
  2  ω    -44.00 -18.00   0.50    0.50    --   42.30 -13.00-101.00   52
  3  ω     18.00  43.00   0.50    0.50    --   42.30  13.00  70.00   50
  4  ω      4.00  75.00   0.50    0.50    --   93.40 -13.00-101.00  142
  5  ω    -10.00  15.00   0.50    0.50    --   42.30 -82.00 -90.00   50
  6  ω    -47.00 -15.00   0.50    0.50    --   42.30 -82.00 -90.00   64
  7  ω    106.00 131.00   0.50    0.50    --   42.30  65.00-120.00   50
  8  ω    -46.00  -7.00   0.50    0.50    --   42.30 -82.00   0.00   78
  9  ω    -40.00   2.00   0.50    0.50    --   42.30 -43.00 120.00   84
 10  ω     25.00  65.00   0.50    0.50    --   42.30 -43.00 120.00   80
 11  ω     16.00  70.00   0.50    0.50    --   42.30 -82.00  90.00  108
 12  ω     64.00  89.00   0.50    0.50    --   42.30  65.00-120.00   50
 13  ω    -30.00  14.00   0.50    0.50    --   42.30 -65.00  90.00   88
 14  ω     44.00  69.00   0.50    0.50    --   42.30 -82.00   0.00   50
 15  ω     33.00  66.00   0.50    0.50    --   42.30 -65.00  90.00   66
 16  ω    -42.00  42.00   0.50    0.50    --   42.30 -82.00  30.00  168
 17  ω      4.00  85.00   0.50    0.50    --   93.40 -42.00-180.00  162
 18  ω     72.00 163.00   0.50    0.50    --   93.40  68.00 150.00  182
 19  ω     61.00  88.00   0.50    0.50    --   93.40 -82.00  60.00   54
 20  ω     18.00  96.00   0.50    0.50    --   93.40 -82.00 150.00  156
 21  ω     70.00  96.00   0.50    0.50    --   93.40 -77.00 -30.00   52
 22  ω      8.00  34.00   0.50    0.50    --   93.40 -77.00 -30.00   52
 23  ω     57.00  93.00   0.50    0.50    --   93.40 -82.00  90.00   72
 24  ω     10.00  36.00   0.50    0.50    --   93.40 -82.00  60.00   52
 25  ω      5.00  72.00   0.50    0.50    --   93.40 -50.00-120.00  134
 26  ω     99.00 124.00   0.50    0.50    --   93.40 -42.00-180.00   50
 27  ω      4.00 119.00   0.50    0.50    --   93.40 -77.00-180.00  230
 28  ω     78.00 178.00   0.50    0.50    --   93.40  13.00  70.00  200
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro II AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0628725000
_diffrn_orient_matrix_UB_12      0.0443594000
_diffrn_orient_matrix_UB_13      -0.0195594000
_diffrn_orient_matrix_UB_21      0.0310254000
_diffrn_orient_matrix_UB_22      -0.0128588000
_diffrn_orient_matrix_UB_23      0.0653487000
_diffrn_orient_matrix_UB_31      0.0089023000
_diffrn_orient_matrix_UB_32      -0.2677377000
_diffrn_orient_matrix_UB_33      -0.0063882000
_diffrn_oxdiff_digest_frames     
;
0121644f552762a2d0a94f323ac4c433c00003009fd
;
_diffrn_oxdiff_digest_hkl        
;
01562fdee9e77a28912c9a2442b46a769b1305
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed 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                2297
_reflns_number_total             2539
_reflns_odcompleteness_completeness 99.50
_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 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.244
_refine_diff_density_min         -0.509
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     171
_refine_ls_number_reflns         2539
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0453
_refine_ls_restrained_S_all      1.142
_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)+(0.0684P)²+0.6653P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1197
_refine_ls_wR_factor_ref         0.1221
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H) groups
 At 1.5 times of:
  All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C5(H5A,H5B), C1(H1A,H1B), C4(H4A,H4B), C2(H2A,H2B), C3(H3A,H3B)
2.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C14(H14), C12(H12), C13(H13), C11(H11)
2.c Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_atom_sites_solution_hydrogens   mixed
_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 0.78870(2) 0.38669(7) 0.42964(2) 0.04212(18) Uani 1 1 d . . . . .
O3 O 0.83530(5) 0.4571(3) 0.47787(5) 0.0585(4) Uani 1 1 d . . . . .
O1 O 0.62838(6) 0.89622(19) 0.39032(6) 0.0553(3) Uani 1 1 d . . . . .
H1 H 0.644219 0.941808 0.423317 0.083 Uiso 1 1 calc GR . . . .
O2 O 0.77186(7) 0.1414(2) 0.42527(6) 0.0587(4) Uani 1 1 d . . . . .
C6 C 0.61168(7) 0.6520(3) 0.39356(7) 0.0418(4) Uani 1 1 d . . . . .
C7 C 0.66764(7) 0.4992(3) 0.38789(7) 0.0411(4) Uani 1 1 d . . . . .
C8 C 0.72286(7) 0.5590(3) 0.43400(7) 0.0410(4) Uani 1 1 d . . . . .
H8A H 0.711551 0.539807 0.473275 0.049 Uiso 1 1 calc R . . . .
H8B H 0.733177 0.723672 0.429547 0.049 Uiso 1 1 calc R . . . .
C9 C 0.81322(7) 0.4685(3) 0.36191(7) 0.0418(4) Uani 1 1 d . . . . .
C5 C 0.58636(8) 0.6035(3) 0.45100(8) 0.0514(4) Uani 1 1 d . . . . .
H5A H 0.577065 0.436826 0.453192 0.062 Uiso 1 1 calc R . . . .
H5B H 0.617440 0.641720 0.484595 0.062 Uiso 1 1 calc R . . . .
C1 C 0.56188(9) 0.6086(4) 0.34002(9) 0.0609(5) Uani 1 1 d . . . . .
H1A H 0.577374 0.653437 0.303939 0.073 Uiso 1 1 calc R . . . .
H1B H 0.552228 0.441750 0.337458 0.073 Uiso 1 1 calc R . . . .
C10 C 0.79824(9) 0.3273(4) 0.31279(8) 0.0583(5) Uani 1 1 d . . . . .
H10 H 0.774841 0.191928 0.314721 0.070 Uiso 1 1 calc R . . . .
C14 C 0.84784(9) 0.6685(4) 0.35932(9) 0.0606(5) Uani 1 1 d . . . . .
H14 H 0.857620 0.763889 0.392673 0.073 Uiso 1 1 calc R . . . .
C12 C 0.85347(11) 0.5851(5) 0.25750(10) 0.0769(7) Uani 1 1 d . . . . .
H12 H 0.867636 0.623301 0.222233 0.092 Uiso 1 1 calc R . . . .
C13 C 0.86793(11) 0.7263(4) 0.30650(11) 0.0767(7) Uani 1 1 d . . . . .
H13 H 0.891348 0.861395 0.304219 0.092 Uiso 1 1 calc R . . . .
C4 C 0.52873(10) 0.7456(4) 0.45526(11) 0.0762(7) Uani 1 1 d . . . . .
H4A H 0.538642 0.912361 0.456963 0.091 Uiso 1 1 calc R . . . .
H4B H 0.513121 0.704046 0.491508 0.091 Uiso 1 1 calc R . . . .
C11 C 0.81861(12) 0.3903(5) 0.26031(10) 0.0759(7) Uani 1 1 d . . . . .
H11 H 0.808199 0.297439 0.226581 0.091 Uiso 1 1 calc R . . . .
C2 C 0.50350(10) 0.7476(5) 0.34429(12) 0.0857(7) Uani 1 1 d . . . . .
H2A H 0.511881 0.914880 0.341661 0.103 Uiso 1 1 calc R . . . .
H2B H 0.472276 0.706154 0.311094 0.103 Uiso 1 1 calc R . . . .
C3 C 0.47973(10) 0.6978(5) 0.40191(14) 0.0961(9) Uani 1 1 d . . . . .
H3A H 0.466869 0.534417 0.402532 0.115 Uiso 1 1 calc R . . . .
H3B H 0.444252 0.796348 0.404366 0.115 Uiso 1 1 calc R . . . .
H7A H 0.6781(12) 0.525(5) 0.3485(13) 0.115 Uiso 1 1 d R . . . .
H7B H 0.6577(8) 0.341(4) 0.3924(8) 0.048(5) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O3 1.4406(12) . ?
S1 O2 1.4395(13) . ?
S1 C8 1.7658(16) . ?
S1 C9 1.7710(16) . ?
O1 H1 0.8200 . ?
O1 C6 1.4383(18) . ?
C6 C7 1.529(2) . ?
C6 C5 1.523(2) . ?
C6 C1 1.530(2) . ?
C7 C8 1.519(2) . ?
C7 H7A 0.97(3) . ?
C7 H7B 0.93(2) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.374(2) . ?
C9 C14 1.374(3) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C4 1.521(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.525(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.385(3) . ?
C14 H14 0.9300 . ?
C14 C13 1.382(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.370(3) . ?
C12 C11 1.353(3) . ?
C13 H13 0.9300 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C3 1.521(4) . ?
C11 H11 0.9300 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.511(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?

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 C8 107.50(8) . . ?
O3 S1 C9 108.24(8) . . ?
O2 S1 O3 117.84(9) . . ?
O2 S1 C8 109.46(8) . . ?
O2 S1 C9 107.65(8) . . ?
C8 S1 C9 105.48(7) . . ?
C6 O1 H1 109.5 . . ?
O1 C6 C7 108.97(13) . . ?
O1 C6 C5 110.38(14) . . ?
O1 C6 C1 105.79(13) . . ?
C7 C6 C1 109.41(14) . . ?
C5 C6 C7 112.13(13) . . ?
C5 C6 C1 109.96(14) . . ?
C6 C7 H7A 107.6(17) . . ?
C6 C7 H7B 109.2(11) . . ?
C8 C7 C6 112.79(13) . . ?
C8 C7 H7A 108.9(16) . . ?
C8 C7 H7B 108.4(11) . . ?
H7A C7 H7B 110(2) . . ?
S1 C8 H8A 108.6 . . ?
S1 C8 H8B 108.6 . . ?
C7 C8 S1 114.64(11) . . ?
C7 C8 H8A 108.6 . . ?
C7 C8 H8B 108.6 . . ?
H8A C8 H8B 107.6 . . ?
C10 C9 S1 119.19(14) . . ?
C10 C9 C14 120.84(17) . . ?
C14 C9 S1 119.96(13) . . ?
C6 C5 H5A 109.2 . . ?
C6 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
C4 C5 C6 112.25(16) . . ?
C4 C5 H5A 109.2 . . ?
C4 C5 H5B 109.2 . . ?
C6 C1 H1A 109.2 . . ?
C6 C1 H1B 109.2 . . ?
H1A C1 H1B 107.9 . . ?
C2 C1 C6 112.12(18) . . ?
C2 C1 H1A 109.2 . . ?
C2 C1 H1B 109.2 . . ?
C9 C10 H10 120.6 . . ?
C9 C10 C11 118.8(2) . . ?
C11 C10 H10 120.6 . . ?
C9 C14 H14 120.4 . . ?
C9 C14 C13 119.2(2) . . ?
C13 C14 H14 120.4 . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.1(2) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 C14 120.2(2) . . ?
C12 C13 H13 119.9 . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C5 C4 C3 110.70(19) . . ?
H4A C4 H4B 108.1 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C10 C11 H11 119.6 . . ?
C12 C11 C10 120.8(2) . . ?
C12 C11 H11 119.6 . . ?
C1 C2 H2A 109.3 . . ?
C1 C2 H2B 109.3 . . ?
H2A C2 H2B 108.0 . . ?
C3 C2 C1 111.52(19) . . ?
C3 C2 H2A 109.3 . . ?
C3 C2 H2B 109.3 . . ?
C4 C3 H3A 109.4 . . ?
C4 C3 H3B 109.4 . . ?
C2 C3 C4 111.14(19) . . ?
C2 C3 H3A 109.4 . . ?
C2 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?

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 C9 C10 C11 -178.78(16) . . . . ?
S1 C9 C14 C13 178.31(16) . . . . ?
O3 S1 C8 C7 -177.09(12) . . . . ?
O3 S1 C9 C10 145.56(14) . . . . ?
O3 S1 C9 C14 -33.16(17) . . . . ?
O1 C6 C7 C8 55.79(17) . . . . ?
O1 C6 C5 C4 61.3(2) . . . . ?
O1 C6 C1 C2 -65.4(2) . . . . ?
O2 S1 C8 C7 -47.99(14) . . . . ?
O2 S1 C9 C10 17.18(17) . . . . ?
O2 S1 C9 C14 -161.53(14) . . . . ?
C6 C7 C8 S1 179.73(11) . . . . ?
C6 C5 C4 C3 56.5(2) . . . . ?
C6 C1 C2 C3 -54.8(3) . . . . ?
C7 C6 C5 C4 -176.98(16) . . . . ?
C7 C6 C1 C2 177.40(17) . . . . ?
C8 S1 C9 C10 -99.62(15) . . . . ?
C8 S1 C9 C14 81.67(15) . . . . ?
C9 S1 C8 C7 67.57(14) . . . . ?
C9 C10 C11 C12 1.0(3) . . . . ?
C9 C14 C13 C12 -0.1(3) . . . . ?
C5 C6 C7 C8 -66.71(18) . . . . ?
C5 C6 C1 C2 53.8(2) . . . . ?
C5 C4 C3 C2 -56.0(3) . . . . ?
C1 C6 C7 C8 171.01(14) . . . . ?
C1 C6 C5 C4 -55.0(2) . . . . ?
C1 C2 C3 C4 55.4(3) . . . . ?
C10 C9 C14 C13 -0.4(3) . . . . ?
C14 C9 C10 C11 -0.1(3) . . . . ?
C13 C12 C11 C10 -1.5(4) . . . . ?
C11 C12 C13 C14 1.0(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 2.560
_oxdiff_exptl_absorpt_empirical_full_min 0.627
