# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_wang_20191205
_database_code_depnum_ccdc_archive 'CCDC 1970314'
loop_
_audit_author_name
_audit_author_address
'Qifu Lin'
;South China Normal University
China
;
_audit_update_record             
;
2019-12-05 deposited with the CCDC.	2020-04-20 downloaded from the CCDC.
;
_audit_creation_date             2019-12-05
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H18 O3 S'
_chemical_formula_sum            'C18 H18 O3 S'
_chemical_formula_weight         314.38
_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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   5.54660(10)
_cell_length_b                   9.9811(2)
_cell_length_c                   27.5422(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.085(2)
_cell_angle_gamma                90
_cell_volume                     1524.50(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4003
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.4690
_cell_measurement_theta_min      3.2240
_shelx_estimated_absorpt_T_max   0.962
_shelx_estimated_absorpt_T_min   0.756
_exptl_absorpt_coefficient_mu    1.971
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (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    1.370
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            6733
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.479
_diffrn_reflns_theta_max         67.479
_diffrn_reflns_theta_min         3.210
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -88.00 -30.00   0.50    0.99    --    0.00 -19.00 150.00  116
  2  ω    -38.00  25.00   0.50    0.99    --    0.00 -77.00  30.00  126
  3  ω    -21.00   8.00   0.50    0.99    --    0.00 -19.00 150.00   58
  4  ω     72.00 155.00   0.50    3.97    --   95.20  15.00   0.00  166
  5  ω     73.00 145.00   0.50    3.97    --   95.20  61.00-120.00  144
  6  ω     17.00  43.00   0.50    3.97    --   95.20 -45.00  90.00   52
  7  ω     65.00  96.00   0.50    3.97    --   95.20 -45.00-150.00   62
  8  ω     50.00 115.00   0.50    3.97    --   95.20 -45.00  90.00  130
  9  ω      7.00 117.00   0.50    3.97    --   95.20 -61.00  90.00  220
 10  ω     80.00 106.00   0.50    3.97    --   95.20  45.00-120.00   52
 11  ω     46.00 112.00   0.50    3.97    --   95.20 -30.00-150.00  132
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1129952000
_diffrn_orient_matrix_UB_12      0.1222776000
_diffrn_orient_matrix_UB_13      0.0249950000
_diffrn_orient_matrix_UB_21      0.0889830000
_diffrn_orient_matrix_UB_22      -0.0528064000
_diffrn_orient_matrix_UB_23      0.0497784000
_diffrn_orient_matrix_UB_31      0.2375248000
_diffrn_orient_matrix_UB_32      0.0779542000
_diffrn_orient_matrix_UB_33      -0.0055388000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2469
_reflns_number_total             2749
_reflns_odcompleteness_completeness 99.90
_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 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (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 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.270
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         2749
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0404
_refine_ls_restrained_S_all      1.069
_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)+(0.0664P)²+0.4318P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1143
_refine_ls_wR_factor_ref         0.1178
_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:
 C007(H007), C00A(H00A), C00G(H00G)
2.b Secondary CH2 refined with riding coordinates:
 C00F(H00D,H00F)
2.c Aromatic/amide H refined with riding coordinates:
 C00B(H00B), C00C(H00C), C00E(H00E), C00H(H00H), C00J(H00L), C00K(H00M),
 C00L(H00N)
2.d Idealised Me refined as rotating group:
 C00I(H00I,H00J,H00K), C00M(H00O,H00P,H00Q)
;
_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
S01 S 1.12194(8) 0.17730(5) 0.52902(2) 0.02831(17) Uani 1 1 d . . . . .
O002 O 0.3394(2) 0.37954(13) 0.29365(4) 0.0294(3) Uani 1 1 d . . . . .
O003 O 1.0535(2) 0.41289(12) 0.45181(4) 0.0258(3) Uani 1 1 d . . . . .
O004 O 0.6528(2) 0.20100(13) 0.27074(4) 0.0307(3) Uani 1 1 d . . . . .
C005 C 0.7133(3) 0.38280(17) 0.40470(6) 0.0232(4) Uani 1 1 d . . . . .
C006 C 0.6785(3) 0.25220(17) 0.31689(6) 0.0239(4) Uani 1 1 d . . . . .
C007 C 0.7937(3) 0.43240(18) 0.45435(6) 0.0255(4) Uani 1 1 d . . . . .
H007 H 0.7430 0.5238 0.4622 0.031 Uiso 1 1 calc R U . . .
C008 C 0.5092(3) 0.35179(17) 0.32890(6) 0.0233(4) Uani 1 1 d . . . . .
C009 C 0.8746(3) 0.28105(17) 0.39363(6) 0.0224(4) Uani 1 1 d . . . . .
C00A C 1.0447(3) 0.27409(18) 0.43710(6) 0.0239(4) Uani 1 1 d . . . . .
H00A H 1.2018 0.2333 0.4308 0.029 Uiso 1 1 calc R U . . .
C00B C 0.5258(3) 0.41757(17) 0.37351(6) 0.0245(4) Uani 1 1 d . . . . .
H00B H 0.4142 0.4827 0.3820 0.029 Uiso 1 1 calc R U . . .
C00C C 0.8586(3) 0.21342(18) 0.34970(6) 0.0242(4) Uani 1 1 d . . . . .
H00C H 0.9648 0.1445 0.3424 0.029 Uiso 1 1 calc R U . . .
C00D C 0.9356(3) 0.13979(19) 0.57880(6) 0.0274(4) Uani 1 1 d . . . . .
C00E C 0.7269(3) 0.0633(2) 0.57364(7) 0.0315(4) Uani 1 1 d . . . . .
H00E H 0.6774 0.0331 0.5431 0.038 Uiso 1 1 calc R U . . .
C00F C 0.7250(3) 0.32487(18) 0.49206(6) 0.0263(4) Uani 1 1 d . . . . .
H00D H 0.5590 0.2961 0.4876 0.032 Uiso 1 1 calc R U . . .
H00F H 0.7493 0.3572 0.5250 0.032 Uiso 1 1 calc R U . . .
C00G C 0.9043(3) 0.21078(19) 0.47997(6) 0.0254(4) Uani 1 1 d . . . . .
H00G H 0.8194 0.1290 0.4698 0.030 Uiso 1 1 calc R U . . .
C00H C 1.0077(4) 0.1850(2) 0.62484(7) 0.0336(4) Uani 1 1 d . . . . .
H00H H 1.1457 0.2373 0.6285 0.040 Uiso 1 1 calc R U . . .
C00I C 0.1747(4) 0.4856(2) 0.30347(7) 0.0329(4) Uani 1 1 d . . . . .
H00I H 0.0661 0.4969 0.2762 0.049 Uiso 1 1 calc R U . . .
H00J H 0.2627 0.5672 0.3090 0.049 Uiso 1 1 calc R U . . .
H00K H 0.0845 0.4640 0.3318 0.049 Uiso 1 1 calc R U . . .
C00J C 0.5930(4) 0.0324(2) 0.61405(8) 0.0388(5) Uani 1 1 d . . . . .
H00L H 0.4529 -0.0181 0.6105 0.047 Uiso 1 1 calc R U . . .
C00K C 0.8722(4) 0.1517(2) 0.66527(7) 0.0392(5) Uani 1 1 d . . . . .
H00M H 0.9211 0.1806 0.6960 0.047 Uiso 1 1 calc R U . . .
C00L C 0.6657(4) 0.0760(2) 0.65963(7) 0.0403(5) Uani 1 1 d . . . . .
H00N H 0.5752 0.0542 0.6866 0.048 Uiso 1 1 calc R U . . .
C00M C 0.8543(4) 0.1302(2) 0.25241(7) 0.0397(5) Uani 1 1 d . . . . .
H00O H 0.8313 0.1154 0.2182 0.060 Uiso 1 1 calc R U . . .
H00P H 0.8694 0.0455 0.2687 0.060 Uiso 1 1 calc R U . . .
H00Q H 0.9982 0.1818 0.2580 0.060 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
S01 C00D 1.7724(18) . ?
S01 C00G 1.8255(18) . ?
O002 C008 1.368(2) . ?
O002 C00I 1.428(2) . ?
O003 C007 1.457(2) . ?
O003 C00A 1.444(2) . ?
O004 C006 1.375(2) . ?
O004 C00M 1.423(2) . ?
C005 C007 1.514(2) . ?
C005 C009 1.391(2) . ?
C005 C00B 1.381(3) . ?
C006 C008 1.411(2) . ?
C006 C00C 1.389(3) . ?
C007 H007 0.9800 . ?
C007 C00F 1.546(2) . ?
C008 C00B 1.394(2) . ?
C009 C00A 1.512(2) . ?
C009 C00C 1.387(2) . ?
C00A H00A 0.9800 . ?
C00A C00G 1.560(2) . ?
C00B H00B 0.9300 . ?
C00C H00C 0.9300 . ?
C00D C00E 1.392(3) . ?
C00D C00H 1.397(3) . ?
C00E H00E 0.9300 . ?
C00E C00J 1.384(3) . ?
C00F H00D 0.9700 . ?
C00F H00F 0.9700 . ?
C00F C00G 1.552(3) . ?
C00G H00G 0.9800 . ?
C00H H00H 0.9300 . ?
C00H C00K 1.396(3) . ?
C00I H00I 0.9600 . ?
C00I H00J 0.9600 . ?
C00I H00K 0.9600 . ?
C00J H00L 0.9300 . ?
C00J C00L 1.382(3) . ?
C00K H00M 0.9300 . ?
C00K C00L 1.378(3) . ?
C00L H00N 0.9300 . ?
C00M H00O 0.9600 . ?
C00M H00P 0.9600 . ?
C00M H00Q 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
C00D S01 C00G 102.95(8) . . ?
C008 O002 C00I 116.75(14) . . ?
C00A O003 C007 96.53(12) . . ?
C006 O004 C00M 116.35(14) . . ?
C009 C005 C007 104.90(15) . . ?
C00B C005 C007 133.27(16) . . ?
C00B C005 C009 121.82(16) . . ?
O004 C006 C008 114.88(15) . . ?
O004 C006 C00C 123.95(15) . . ?
C00C C006 C008 121.15(16) . . ?
O003 C007 C005 100.80(13) . . ?
O003 C007 H007 115.0 . . ?
O003 C007 C00F 101.30(14) . . ?
C005 C007 H007 115.0 . . ?
C005 C007 C00F 107.93(14) . . ?
C00F C007 H007 115.0 . . ?
O002 C008 C006 115.37(15) . . ?
O002 C008 C00B 124.25(16) . . ?
C00B C008 C006 120.35(16) . . ?
C005 C009 C00A 104.73(14) . . ?
C00C C009 C005 121.03(16) . . ?
C00C C009 C00A 134.21(16) . . ?
O003 C00A C009 101.26(14) . . ?
O003 C00A H00A 115.0 . . ?
O003 C00A C00G 101.01(13) . . ?
C009 C00A H00A 115.0 . . ?
C009 C00A C00G 107.75(14) . . ?
C00G C00A H00A 115.0 . . ?
C005 C00B C008 117.78(16) . . ?
C005 C00B H00B 121.1 . . ?
C008 C00B H00B 121.1 . . ?
C006 C00C H00C 121.1 . . ?
C009 C00C C006 117.73(16) . . ?
C009 C00C H00C 121.1 . . ?
C00E C00D S01 122.22(14) . . ?
C00E C00D C00H 119.54(18) . . ?
C00H C00D S01 118.20(15) . . ?
C00D C00E H00E 120.1 . . ?
C00J C00E C00D 119.89(19) . . ?
C00J C00E H00E 120.1 . . ?
C007 C00F H00D 111.5 . . ?
C007 C00F H00F 111.5 . . ?
C007 C00F C00G 101.43(13) . . ?
H00D C00F H00F 109.3 . . ?
C00G C00F H00D 111.5 . . ?
C00G C00F H00F 111.5 . . ?
S01 C00G H00G 111.5 . . ?
C00A C00G S01 107.55(12) . . ?
C00A C00G H00G 111.5 . . ?
C00F C00G S01 113.13(12) . . ?
C00F C00G C00A 101.32(14) . . ?
C00F C00G H00G 111.5 . . ?
C00D C00H H00H 120.1 . . ?
C00K C00H C00D 119.9(2) . . ?
C00K C00H H00H 120.1 . . ?
O002 C00I H00I 109.5 . . ?
O002 C00I H00J 109.5 . . ?
O002 C00I H00K 109.5 . . ?
H00I C00I H00J 109.5 . . ?
H00I C00I H00K 109.5 . . ?
H00J C00I H00K 109.5 . . ?
C00E C00J H00L 119.7 . . ?
C00L C00J C00E 120.5(2) . . ?
C00L C00J H00L 119.7 . . ?
C00H C00K H00M 120.0 . . ?
C00L C00K C00H 120.0(2) . . ?
C00L C00K H00M 120.0 . . ?
C00J C00L H00N 119.9 . . ?
C00K C00L C00J 120.19(18) . . ?
C00K C00L H00N 119.9 . . ?
O004 C00M H00O 109.5 . . ?
O004 C00M H00P 109.5 . . ?
O004 C00M H00Q 109.5 . . ?
H00O C00M H00P 109.5 . . ?
H00O C00M H00Q 109.5 . . ?
H00P C00M H00Q 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
S01 C00D C00E C00J 177.38(16) . . . . ?
S01 C00D C00H C00K -176.76(15) . . . . ?
O002 C008 C00B C005 -177.23(15) . . . . ?
O003 C007 C00F C00G -35.20(16) . . . . ?
O003 C00A C00G S01 -83.39(14) . . . . ?
O003 C00A C00G C00F 35.53(16) . . . . ?
O004 C006 C008 O002 2.2(2) . . . . ?
O004 C006 C008 C00B -175.91(15) . . . . ?
O004 C006 C00C C009 174.98(16) . . . . ?
C005 C007 C00F C00G 70.19(17) . . . . ?
C005 C009 C00A O003 -33.25(16) . . . . ?
C005 C009 C00A C00G 72.30(17) . . . . ?
C005 C009 C00C C006 1.0(3) . . . . ?
C006 C008 C00B C005 0.7(2) . . . . ?
C007 O003 C00A C009 52.51(13) . . . . ?
C007 O003 C00A C00G -58.31(14) . . . . ?
C007 C005 C009 C00A -0.03(17) . . . . ?
C007 C005 C009 C00C -178.68(15) . . . . ?
C007 C005 C00B C008 178.25(17) . . . . ?
C007 C00F C00G S01 114.83(13) . . . . ?
C007 C00F C00G C00A 0.00(17) . . . . ?
C008 C006 C00C C009 -3.5(2) . . . . ?
C009 C005 C007 O003 32.90(16) . . . . ?
C009 C005 C007 C00F -72.85(17) . . . . ?
C009 C005 C00B C008 -3.2(2) . . . . ?
C009 C00A C00G S01 170.88(12) . . . . ?
C009 C00A C00G C00F -70.20(17) . . . . ?
C00A O003 C007 C005 -52.34(14) . . . . ?
C00A O003 C007 C00F 58.62(14) . . . . ?
C00A C009 C00C C006 -177.20(17) . . . . ?
C00B C005 C007 O003 -148.41(18) . . . . ?
C00B C005 C007 C00F 105.8(2) . . . . ?
C00B C005 C009 C00A -178.91(15) . . . . ?
C00B C005 C009 C00C 2.4(3) . . . . ?
C00C C006 C008 O002 -179.20(15) . . . . ?
C00C C006 C008 C00B 2.7(3) . . . . ?
C00C C009 C00A O003 145.13(19) . . . . ?
C00C C009 C00A C00G -109.3(2) . . . . ?
C00D S01 C00G C00A 168.32(12) . . . . ?
C00D S01 C00G C00F 57.28(14) . . . . ?
C00D C00E C00J C00L -0.5(3) . . . . ?
C00D C00H C00K C00L -1.0(3) . . . . ?
C00E C00D C00H C00K 0.9(3) . . . . ?
C00E C00J C00L C00K 0.4(3) . . . . ?
C00G S01 C00D C00E 39.98(18) . . . . ?
C00G S01 C00D C00H -142.39(15) . . . . ?
C00H C00D C00E C00J -0.2(3) . . . . ?
C00H C00K C00L C00J 0.3(3) . . . . ?
C00I O002 C008 C006 -176.24(15) . . . . ?
C00I O002 C008 C00B 1.8(2) . . . . ?
C00M O004 C006 C008 162.89(17) . . . . ?
C00M O004 C006 C00C -15.7(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 1.413
_oxdiff_exptl_absorpt_empirical_full_min 0.617
