# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2018

####################################################################### 
# 
# 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_e13
_database_code_depnum_ccdc_archive 'CCDC 1833587'
_audit_update_record             
;
2018-03-29 deposited with the CCDC.
2018-06-14 downloaded from the CCDC.
;
_audit_creation_date             2018-03-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H24 O5 S'
_chemical_formula_sum            'C24 H24 O5 S'
_chemical_formula_weight         424.49
_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'
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      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                   5.5872(7)
_cell_length_b                   13.9109(13)
_cell_length_c                   14.4106(18)
_cell_angle_alpha                112.533(10)
_cell_angle_beta                 98.978(11)
_cell_angle_gamma                94.422(9)
_cell_volume                     1010.3(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2937
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      27.8810
_cell_measurement_theta_min      2.6420
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.195
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76863
_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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.13
_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  0.0665
_diffrn_reflns_av_unetI/netI     0.0732
_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       -6
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9360
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         2.650
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_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    -60.00  40.00   1.00    4.00    --   11.74 -57.00  90.00  100
  2  ω    -21.00  88.00   1.00    4.00    --   11.74  77.00   0.00  109
  3  ω    -16.00  85.00   1.00    4.00    --   11.74  57.00-120.00  101
  4  ω     34.00  99.00   1.00    4.00    --   11.74-178.00  90.00   65
  5  ω    -16.00   9.00   1.00    4.00    --   11.74  57.00 120.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0054798000
_diffrn_orient_matrix_UB_12      -0.0515980000
_diffrn_orient_matrix_UB_13      -0.0012348000
_diffrn_orient_matrix_UB_21      -0.0047925000
_diffrn_orient_matrix_UB_22      -0.0206276000
_diffrn_orient_matrix_UB_23      -0.0536499000
_diffrn_orient_matrix_UB_31      0.1297929000
_diffrn_orient_matrix_UB_32      0.0054514000
_diffrn_orient_matrix_UB_33      0.0089492000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2897
_reflns_number_total             3572
_reflns_odcompleteness_completeness 99.93
_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 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 (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         0.661
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         3572
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0633
_refine_ls_restrained_S_all      1.061
_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)+(0.0891P)²+0.3972P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1555
_refine_ls_wR_factor_ref         0.1681
_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:
 C9(H9)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C2(H2A,H2B)
2.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C11(H11), C15(H15), C18(H18), C17(H17), C21(H21), C20(H20), C14(H14),
 C12(H12), C13(H13)
2.d Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C23(H23A,H23B,H23C)
;
_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 0.46962(12) 0.26825(5) 0.91685(5) 0.0167(2) Uani 1 1 d . . . . .
O2 O 0.7235(3) 0.21964(15) 0.70401(14) 0.0176(5) Uani 1 1 d . . . . .
O3 O 0.2116(3) 0.23738(15) 0.90369(16) 0.0219(5) Uani 1 1 d . . . . .
O4 O 0.6215(4) 0.29780(15) 1.01666(15) 0.0222(5) Uani 1 1 d . . . . .
O5 O 0.6054(4) 0.60128(16) 0.76621(16) 0.0244(5) Uani 1 1 d . . . . .
O1 O 0.1220(4) 0.07156(17) 0.41195(16) 0.0280(5) Uani 1 1 d . . . . .
C4 C 0.4356(5) 0.1450(2) 0.5617(2) 0.0173(6) Uani 1 1 d . . . . .
C16 C 0.5103(5) 0.3713(2) 0.8758(2) 0.0170(6) Uani 1 1 d . . . . .
C5 C 0.6508(5) 0.2115(2) 0.6069(2) 0.0170(6) Uani 1 1 d . . . . .
C10 C 0.5301(5) 0.0611(2) 0.8412(2) 0.0171(6) Uani 1 1 d . . . . .
C7 C 0.3641(5) 0.1101(2) 0.6364(2) 0.0187(6) Uani 1 1 d . . . . .
H7 H 0.223650 0.064688 0.627993 0.022 Uiso 1 1 calc R . . . .
C19 C 0.5880(5) 0.5266(2) 0.8054(2) 0.0192(6) Uani 1 1 d . . . . .
C11 C 0.7109(5) 0.0239(2) 0.8907(2) 0.0185(6) Uani 1 1 d . . . . .
H11 H 0.868925 0.061132 0.915533 0.022 Uiso 1 1 calc R . . . .
C8 C 0.5428(5) 0.1569(2) 0.7215(2) 0.0173(6) Uani 1 1 d . . . . .
C3 C 0.3223(5) 0.1241(2) 0.4554(2) 0.0186(6) Uani 1 1 d . . . . .
C15 C 0.2932(5) 0.0072(2) 0.8076(2) 0.0171(6) Uani 1 1 d . . . . .
H15 H 0.170513 0.032961 0.776413 0.021 Uiso 1 1 calc R . . . .
C9 C 0.5996(5) 0.1614(2) 0.8276(2) 0.0162(6) Uani 1 1 d . . . . .
H9 H 0.778008 0.179456 0.850149 0.019 Uiso 1 1 calc R . . . .
C18 C 0.7784(5) 0.5100(2) 0.8680(2) 0.0205(6) Uani 1 1 d . . . . .
H18 H 0.931291 0.551186 0.886562 0.025 Uiso 1 1 calc R . . . .
C17 C 0.7396(5) 0.4310(2) 0.9031(2) 0.0198(6) Uani 1 1 d . . . . .
H17 H 0.867138 0.418345 0.944722 0.024 Uiso 1 1 calc R . . . .
C21 C 0.3194(5) 0.3867(2) 0.8115(2) 0.0195(6) Uani 1 1 d . . . . .
H21 H 0.167023 0.345019 0.792189 0.023 Uiso 1 1 calc R . . . .
C6 C 0.7973(5) 0.2702(2) 0.5640(2) 0.0194(6) Uani 1 1 d . . . . .
H6A H 0.931115 0.233231 0.540793 0.023 Uiso 1 1 calc R . . . .
H6B H 0.866519 0.339357 0.616470 0.023 Uiso 1 1 calc R . . . .
C20 C 0.3588(5) 0.4647(2) 0.7766(2) 0.0217(7) Uani 1 1 d . . . . .
H20 H 0.232165 0.476113 0.733613 0.026 Uiso 1 1 calc R . . . .
C14 C 0.2391(5) -0.0857(2) 0.8205(2) 0.0204(7) Uani 1 1 d . . . . .
H14 H 0.080639 -0.122569 0.796700 0.024 Uiso 1 1 calc R . . . .
C2 C 0.4792(5) 0.1732(2) 0.4034(2) 0.0209(7) Uani 1 1 d . . . . .
H2A H 0.372910 0.180760 0.347374 0.025 Uiso 1 1 calc R . . . .
H2B H 0.589761 0.124931 0.373893 0.025 Uiso 1 1 calc R . . . .
C12 C 0.6542(6) -0.0696(2) 0.9030(2) 0.0229(7) Uani 1 1 d . . . . .
H12 H 0.775650 -0.095501 0.934663 0.027 Uiso 1 1 calc R . . . .
C13 C 0.4187(6) -0.1235(2) 0.8684(2) 0.0234(7) Uani 1 1 d . . . . .
H13 H 0.380808 -0.185290 0.877262 0.028 Uiso 1 1 calc R . . . .
C1 C 0.6328(5) 0.2815(2) 0.4728(2) 0.0190(6) Uani 1 1 d . . . . .
C22 C 0.8319(6) 0.6711(2) 0.7993(3) 0.0294(8) Uani 1 1 d . . . . .
H22A H 0.819876 0.722363 0.769946 0.044 Uiso 1 1 calc GR . . . .
H22B H 0.961210 0.631676 0.777401 0.044 Uiso 1 1 calc GR . . . .
H22C H 0.866935 0.706163 0.872739 0.044 Uiso 1 1 calc GR . . . .
C24 C 0.7946(5) 0.3171(2) 0.4125(2) 0.0239(7) Uani 1 1 d . . . . .
H24A H 0.893250 0.383406 0.456722 0.036 Uiso 1 1 calc GR . . . .
H24B H 0.693303 0.324852 0.356292 0.036 Uiso 1 1 calc GR . . . .
H24C H 0.899000 0.265570 0.386624 0.036 Uiso 1 1 calc GR . . . .
C23 C 0.4664(5) 0.3638(2) 0.5127(2) 0.0245(7) Uani 1 1 d . . . . .
H23A H 0.363630 0.342028 0.550816 0.037 Uiso 1 1 calc GR . . . .
H23B H 0.366021 0.370823 0.455871 0.037 Uiso 1 1 calc GR . . . .
H23C H 0.564872 0.430227 0.556513 0.037 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 O3 1.434(2) . ?
S1 O4 1.439(2) . ?
S1 C16 1.759(3) . ?
S1 C9 1.839(3) . ?
O2 C5 1.353(3) . ?
O2 C8 1.400(3) . ?
O5 C19 1.363(3) . ?
O5 C22 1.428(4) . ?
O1 C3 1.218(3) . ?
C4 C5 1.359(4) . ?
C4 C7 1.435(4) . ?
C4 C3 1.470(4) . ?
C16 C17 1.383(4) . ?
C16 C21 1.387(4) . ?
C5 C6 1.470(4) . ?
C10 C11 1.391(4) . ?
C10 C15 1.385(4) . ?
C10 C9 1.512(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.353(4) . ?
C19 C18 1.377(4) . ?
C19 C20 1.394(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.398(4) . ?
C8 C9 1.488(4) . ?
C3 C2 1.517(4) . ?
C15 H15 0.9300 . ?
C15 C14 1.392(4) . ?
C9 H9 0.9800 . ?
C18 H18 0.9300 . ?
C18 C17 1.392(4) . ?
C17 H17 0.9300 . ?
C21 H21 0.9300 . ?
C21 C20 1.376(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C1 1.549(4) . ?
C20 H20 0.9300 . ?
C14 H14 0.9300 . ?
C14 C13 1.379(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C1 1.544(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.378(4) . ?
C13 H13 0.9300 . ?
C1 C24 1.525(4) . ?
C1 C23 1.527(4) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 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 O4 118.49(12) . . ?
O3 S1 C16 108.10(12) . . ?
O3 S1 C9 109.79(13) . . ?
O4 S1 C16 109.34(13) . . ?
O4 S1 C9 106.26(12) . . ?
C16 S1 C9 103.90(12) . . ?
C5 O2 C8 106.6(2) . . ?
C19 O5 C22 116.8(2) . . ?
C5 C4 C7 107.2(3) . . ?
C5 C4 C3 119.7(3) . . ?
C7 C4 C3 133.1(3) . . ?
C17 C16 S1 118.7(2) . . ?
C17 C16 C21 121.1(3) . . ?
C21 C16 S1 120.0(2) . . ?
O2 C5 C4 110.3(2) . . ?
O2 C5 C6 121.0(2) . . ?
C4 C5 C6 128.7(3) . . ?
C11 C10 C9 118.2(3) . . ?
C15 C10 C11 119.8(3) . . ?
C15 C10 C9 122.0(2) . . ?
C4 C7 H7 127.0 . . ?
C8 C7 C4 105.9(3) . . ?
C8 C7 H7 127.0 . . ?
O5 C19 C18 124.3(3) . . ?
O5 C19 C20 115.0(2) . . ?
C18 C19 C20 120.7(3) . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.8(3) . . ?
C12 C11 H11 120.1 . . ?
O2 C8 C9 111.7(2) . . ?
C7 C8 O2 110.0(2) . . ?
C7 C8 C9 138.3(3) . . ?
O1 C3 C4 123.6(3) . . ?
O1 C3 C2 122.6(3) . . ?
C4 C3 C2 113.8(2) . . ?
C10 C15 H15 120.1 . . ?
C10 C15 C14 119.8(3) . . ?
C14 C15 H15 120.1 . . ?
S1 C9 H9 106.3 . . ?
C10 C9 S1 108.85(18) . . ?
C10 C9 H9 106.3 . . ?
C8 C9 S1 111.51(17) . . ?
C8 C9 C10 117.0(2) . . ?
C8 C9 H9 106.3 . . ?
C19 C18 H18 120.4 . . ?
C19 C18 C17 119.3(3) . . ?
C17 C18 H18 120.4 . . ?
C16 C17 C18 119.7(3) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C16 C21 H21 120.5 . . ?
C20 C21 C16 119.0(3) . . ?
C20 C21 H21 120.5 . . ?
C5 C6 H6A 109.7 . . ?
C5 C6 H6B 109.7 . . ?
C5 C6 C1 109.6(2) . . ?
H6A C6 H6B 108.2 . . ?
C1 C6 H6A 109.7 . . ?
C1 C6 H6B 109.7 . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.2(3) . . ?
C21 C20 H20 119.9 . . ?
C15 C14 H14 119.7 . . ?
C13 C14 C15 120.5(3) . . ?
C13 C14 H14 119.7 . . ?
C3 C2 H2A 108.3 . . ?
C3 C2 H2B 108.3 . . ?
C3 C2 C1 115.8(2) . . ?
H2A C2 H2B 107.4 . . ?
C1 C2 H2A 108.3 . . ?
C1 C2 H2B 108.3 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.1(3) . . ?
C13 C12 H12 119.9 . . ?
C14 C13 H13 120.0 . . ?
C12 C13 C14 120.0(3) . . ?
C12 C13 H13 120.0 . . ?
C2 C1 C6 108.3(2) . . ?
C24 C1 C6 109.2(2) . . ?
C24 C1 C2 109.9(2) . . ?
C24 C1 C23 108.8(2) . . ?
C23 C1 C6 109.9(2) . . ?
C23 C1 C2 110.6(2) . . ?
O5 C22 H22A 109.5 . . ?
O5 C22 H22B 109.5 . . ?
O5 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C1 C24 H24A 109.5 . . ?
C1 C24 H24B 109.5 . . ?
C1 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C1 C23 H23A 109.5 . . ?
C1 C23 H23B 109.5 . . ?
C1 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 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 C16 C17 C18 177.4(2) . . . . ?
S1 C16 C21 C20 -177.0(2) . . . . ?
O2 C5 C6 C1 -158.3(2) . . . . ?
O2 C8 C9 S1 89.9(2) . . . . ?
O2 C8 C9 C10 -143.9(2) . . . . ?
O3 S1 C16 C17 164.8(2) . . . . ?
O3 S1 C16 C21 -19.6(3) . . . . ?
O3 S1 C9 C10 -53.3(2) . . . . ?
O3 S1 C9 C8 77.2(2) . . . . ?
O4 S1 C16 C17 34.6(3) . . . . ?
O4 S1 C16 C21 -149.9(2) . . . . ?
O4 S1 C9 C10 76.0(2) . . . . ?
O4 S1 C9 C8 -153.5(2) . . . . ?
O5 C19 C18 C17 -179.6(3) . . . . ?
O5 C19 C20 C21 180.0(2) . . . . ?
O1 C3 C2 C1 145.0(3) . . . . ?
C4 C5 C6 C1 21.4(4) . . . . ?
C4 C7 C8 O2 0.0(3) . . . . ?
C4 C7 C8 C9 179.1(3) . . . . ?
C4 C3 C2 C1 -35.6(3) . . . . ?
C16 S1 C9 C10 -168.70(19) . . . . ?
C16 S1 C9 C8 -38.2(2) . . . . ?
C16 C21 C20 C19 0.3(4) . . . . ?
C5 O2 C8 C7 0.7(3) . . . . ?
C5 O2 C8 C9 -178.7(2) . . . . ?
C5 C4 C7 C8 -0.8(3) . . . . ?
C5 C4 C3 O1 -174.7(3) . . . . ?
C5 C4 C3 C2 5.9(4) . . . . ?
C5 C6 C1 C2 -46.3(3) . . . . ?
C5 C6 C1 C24 -166.0(2) . . . . ?
C5 C6 C1 C23 74.7(3) . . . . ?
C10 C11 C12 C13 -1.5(4) . . . . ?
C10 C15 C14 C13 1.3(4) . . . . ?
C7 C4 C5 O2 1.2(3) . . . . ?
C7 C4 C5 C6 -178.4(3) . . . . ?
C7 C4 C3 O1 3.9(5) . . . . ?
C7 C4 C3 C2 -175.5(3) . . . . ?
C7 C8 C9 S1 -89.2(4) . . . . ?
C7 C8 C9 C10 36.9(4) . . . . ?
C19 C18 C17 C16 -0.8(4) . . . . ?
C11 C10 C15 C14 -2.1(4) . . . . ?
C11 C10 C9 S1 -106.7(2) . . . . ?
C11 C10 C9 C8 125.9(3) . . . . ?
C11 C12 C13 C14 0.7(4) . . . . ?
C8 O2 C5 C4 -1.2(3) . . . . ?
C8 O2 C5 C6 178.5(2) . . . . ?
C3 C4 C5 O2 -179.8(2) . . . . ?
C3 C4 C5 C6 0.5(4) . . . . ?
C3 C4 C7 C8 -179.5(3) . . . . ?
C3 C2 C1 C6 56.6(3) . . . . ?
C3 C2 C1 C24 175.8(2) . . . . ?
C3 C2 C1 C23 -64.0(3) . . . . ?
C15 C10 C11 C12 2.2(4) . . . . ?
C15 C10 C9 S1 72.2(3) . . . . ?
C15 C10 C9 C8 -55.3(3) . . . . ?
C15 C14 C13 C12 -0.5(4) . . . . ?
C9 S1 C16 C17 -78.6(2) . . . . ?
C9 S1 C16 C21 97.0(2) . . . . ?
C9 C10 C11 C12 -178.9(2) . . . . ?
C9 C10 C15 C14 179.1(2) . . . . ?
C18 C19 C20 C21 0.8(4) . . . . ?
C17 C16 C21 C20 -1.6(4) . . . . ?
C21 C16 C17 C18 1.9(4) . . . . ?
C20 C19 C18 C17 -0.5(4) . . . . ?
C22 O5 C19 C18 -4.9(4) . . . . ?
C22 O5 C19 C20 175.9(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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.355
_oxdiff_exptl_absorpt_empirical_full_min 0.807
