# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2017

####################################################################### 
# 
# 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_170918e
_audit_block_doi                 10.5517/ccdc.csd.cc1q4ldv
_database_code_depnum_ccdc_archive 'CCDC 1583337'
_audit_update_record             
;
2017-11-01 deposited with the CCDC.
2017-12-22 downloaded from the CCDC.
;
_audit_creation_date             2017-09-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H21 N O5 S'
_chemical_formula_sum            'C23 H21 N O5 S'
_chemical_formula_weight         423.47
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHO
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'
N N 0.0311 0.0180 '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/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                   8.0020(2)
_cell_length_b                   19.1161(5)
_cell_length_c                   13.6079(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.006(2)
_cell_angle_gamma                90
_cell_volume                     2055.90(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7630
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      76.7280
_cell_measurement_theta_min      3.9690
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.701
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72374
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.30d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             888
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11342
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.077
_diffrn_reflns_theta_max         67.077
_diffrn_reflns_theta_min         4.021
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -51.00 -14.00   1.00    1.00    --  -86.25  86.00 -83.00   37
  2  ω    -74.00 -38.00   1.00    0.50    --  -48.32  86.00 -83.00   36
  3  ω    -30.00  24.00   1.00    0.50    --  -48.32  86.00 -83.00   54
  4  ω     92.00 175.00   1.00    1.00    --  107.75 125.00 120.00   83
  5  ω    130.00 156.00   1.00    1.00    --  107.75  86.00 -83.00   26
  6  ω     73.00 110.00   1.00    1.00    --  107.75 -99.00  90.00   37
  7  ω     39.00 110.00   1.00    1.00    --  107.75 -99.00  30.00   71
  8  ω     36.00 108.00   1.00    1.00    --  107.75 -99.00 -30.00   72
  9  ω     38.00  69.00   1.00    1.00    --  107.75 -99.00  90.00   31
 10  ω     37.00  63.00   1.00    1.00    --  107.75 -86.00 158.00   26
 11  ω     68.00 132.00   1.00    1.00    --  107.75 -86.00 158.00   64
 12  ω     10.00  70.00   1.00    0.50    --   48.32 -86.00 158.00   60
 13  ω    -20.00   6.00   1.00    0.50    --   48.32 -86.00 158.00   26
 14  ω   -109.00 -72.00   1.00    0.50    --  -48.32-125.00 -60.00   37
 15  ω   -142.00-117.00   1.00    1.00    --  -86.25 -86.00 158.00   25
 16  ω    -54.00  25.00   1.00    0.50    --  -48.32  37.00  30.00   79
 17  ω     96.00 174.00   1.00    1.00    --  107.75  19.00 150.00   78
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0781866000
_diffrn_orient_matrix_UB_12      0.0570460000
_diffrn_orient_matrix_UB_13      -0.0727887000
_diffrn_orient_matrix_UB_21      -0.0410339000
_diffrn_orient_matrix_UB_22      0.0438152000
_diffrn_orient_matrix_UB_23      0.0882624000
_diffrn_orient_matrix_UB_31      0.1737280000
_diffrn_orient_matrix_UB_32      0.0362648000
_diffrn_orient_matrix_UB_33      0.0082401000
_diffrn_oxdiff_ac3_digest_frames 
;
0157f481ff1b8a1d1b672178ade2be0d9500037daa7
;
_diffrn_oxdiff_ac3_digest_hkl    
;
01b59156ba6234ea809885b9f65f69c600ed6a
;
_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              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3238
_reflns_number_total             3648
_reflns_odcompleteness_completeness 99.08
_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 1.171.39.30d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.30d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.30d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.418
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         3648
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0484
_refine_ls_restrained_S_all      1.091
_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)+(0.0571P)²+1.4124P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1317
_refine_ls_wR_factor_ref         0.1347
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C16(H16A,H16B)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C12(H12), C13(H13), C18(H18),
 C20(H20), C22(H22)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C23(H23A,H23B,H23C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 -0.13091(7) 0.72791(3) 0.56797(4) 0.03906(19) Uani 1 1 d . . . . .
O1 O -0.2760(2) 0.74679(11) 0.61161(14) 0.0546(5) Uani 1 1 d . . . . .
O2 O -0.1024(2) 0.75982(10) 0.47676(12) 0.0494(4) Uani 1 1 d . . . . .
O3 O 0.3526(2) 0.50879(11) 0.37978(14) 0.0600(5) Uani 1 1 d . . . . .
O4 O 0.2172(2) 0.43155(10) 0.26138(15) 0.0581(5) Uani 1 1 d . . . . .
O5 O 0.8137(3) 0.48497(12) 0.05724(18) 0.0694(6) Uani 1 1 d . . . . .
N1 N -0.1444(2) 0.64392(11) 0.54923(15) 0.0439(5) Uani 1 1 d . . . . .
H1 H -0.2290 0.6207 0.5642 0.053 Uiso 1 1 calc R . . . .
C1 C 0.4894(4) 0.77834(19) 0.8751(2) 0.0706(9) Uani 1 1 d . . . . .
H1A H 0.5895 0.7758 0.8446 0.106 Uiso 1 1 calc GR . . . .
H1B H 0.4958 0.7442 0.9272 0.106 Uiso 1 1 calc GR . . . .
H1C H 0.4803 0.8242 0.9024 0.106 Uiso 1 1 calc GR . . . .
C2 C 0.3367(3) 0.76402(13) 0.79833(19) 0.0453(6) Uani 1 1 d . . . . .
C3 C 0.1777(4) 0.75760(15) 0.82575(18) 0.0519(6) Uani 1 1 d . . . . .
H3 H 0.1671 0.7608 0.8927 0.062 Uiso 1 1 calc R . . . .
C4 C 0.0353(3) 0.74668(14) 0.75670(17) 0.0447(6) Uani 1 1 d . . . . .
H4 H -0.0701 0.7419 0.7767 0.054 Uiso 1 1 calc R . . . .
C5 C 0.0510(3) 0.74292(12) 0.65697(16) 0.0355(5) Uani 1 1 d . . . . .
C6 C 0.2078(3) 0.74846(13) 0.62800(18) 0.0421(5) Uani 1 1 d . . . . .
H6 H 0.2178 0.7453 0.5610 0.050 Uiso 1 1 calc R . . . .
C7 C 0.3505(3) 0.75865(13) 0.69817(19) 0.0442(6) Uani 1 1 d . . . . .
H7 H 0.4562 0.7619 0.6782 0.053 Uiso 1 1 calc R . . . .
C8 C -0.0121(3) 0.60880(13) 0.50715(18) 0.0410(5) Uani 1 1 d . . . . .
C9 C -0.0263(3) 0.60228(13) 0.40493(18) 0.0428(5) Uani 1 1 d . . . . .
H9 H -0.1197 0.6204 0.3634 0.051 Uiso 1 1 calc R . . . .
C10 C 0.1011(3) 0.56822(13) 0.36540(18) 0.0416(5) Uani 1 1 d . . . . .
C11 C 0.2368(3) 0.54162(14) 0.42867(19) 0.0463(6) Uani 1 1 d . . . . .
C12 C 0.2537(3) 0.54652(15) 0.53133(19) 0.0531(7) Uani 1 1 d . . . . .
H12 H 0.3463 0.5275 0.5725 0.064 Uiso 1 1 calc R . . . .
C13 C 0.1263(3) 0.58115(14) 0.56974(19) 0.0483(6) Uani 1 1 d . . . . .
H13 H 0.1333 0.5860 0.6383 0.058 Uiso 1 1 calc R . . . .
C14 C 0.1285(3) 0.55280(15) 0.26072(19) 0.0497(6) Uani 1 1 d . . . . .
H14A H 0.1567 0.5950 0.2272 0.060 Uiso 1 1 calc R . . . .
H14B H 0.0289 0.5316 0.2225 0.060 Uiso 1 1 calc R . . . .
C15 C 0.2776(3) 0.50151(14) 0.27593(19) 0.0497(6) Uani 1 1 d . . . . .
C16 C 0.3342(4) 0.38953(15) 0.2156(3) 0.0659(8) Uani 1 1 d . . . . .
H16A H 0.2751 0.3636 0.1594 0.079 Uiso 1 1 calc R . . . .
H16B H 0.3937 0.3568 0.2631 0.079 Uiso 1 1 calc R . . . .
C17 C 0.4164(3) 0.50661(14) 0.2143(2) 0.0492(6) Uani 1 1 d . . . . .
C18 C 0.5095(4) 0.56380(15) 0.1923(3) 0.0644(8) Uani 1 1 d . . . . .
H18 H 0.4843 0.6083 0.2135 0.077 Uiso 1 1 calc R . . . .
C19 C 0.4542(3) 0.44103(14) 0.1824(2) 0.0501(6) Uani 1 1 d . . . . .
C20 C 0.5877(4) 0.43022(14) 0.1300(2) 0.0539(7) Uani 1 1 d . . . . .
H20 H 0.6143 0.3856 0.1102 0.065 Uiso 1 1 calc R . . . .
C21 C 0.6797(3) 0.48781(15) 0.1081(2) 0.0529(6) Uani 1 1 d . . . . .
C22 C 0.6400(4) 0.55416(16) 0.1388(3) 0.0650(8) Uani 1 1 d . . . . .
H22 H 0.7022 0.5925 0.1229 0.078 Uiso 1 1 calc R . . . .
C23 C 0.8706(4) 0.41822(19) 0.0310(3) 0.0792(10) Uani 1 1 d . . . . .
H23A H 0.7829 0.3957 -0.0143 0.119 Uiso 1 1 calc GR . . . .
H23B H 0.8981 0.3902 0.0898 0.119 Uiso 1 1 calc GR . . . .
H23C H 0.9693 0.4236 -0.0003 0.119 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 O1 1.4304(17) . ?
S1 O2 1.4329(18) . ?
S1 N1 1.627(2) . ?
S1 C5 1.765(2) . ?
O3 C11 1.374(3) . ?
O3 C15 1.453(3) . ?
O4 C15 1.426(3) . ?
O4 C16 1.447(3) . ?
O5 C21 1.366(3) . ?
O5 C23 1.419(4) . ?
N1 H1 0.8600 . ?
N1 C8 1.445(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.503(4) . ?
C2 C3 1.386(4) . ?
C2 C7 1.388(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.375(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.384(3) . ?
C5 C6 1.377(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.383(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.383(3) . ?
C8 C13 1.391(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.388(3) . ?
C10 C11 1.373(3) . ?
C10 C14 1.504(3) . ?
C11 C12 1.385(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.385(4) . ?
C13 H13 0.9300 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.534(3) . ?
C15 C17 1.496(4) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C19 1.494(4) . ?
C17 C18 1.382(4) . ?
C17 C19 1.376(4) . ?
C18 H18 0.9300 . ?
C18 C22 1.376(4) . ?
C19 C20 1.390(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.382(4) . ?
C21 C22 1.388(4) . ?
C22 H22 0.9300 . ?
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
O1 S1 O2 120.13(11) . . ?
O1 S1 N1 106.02(11) . . ?
O1 S1 C5 108.04(11) . . ?
O2 S1 N1 107.46(11) . . ?
O2 S1 C5 107.40(11) . . ?
N1 S1 C5 107.17(11) . . ?
C11 O3 C15 107.94(19) . . ?
C15 O4 C16 110.6(2) . . ?
C21 O5 C23 118.1(2) . . ?
S1 N1 H1 120.5 . . ?
C8 N1 S1 119.09(16) . . ?
C8 N1 H1 120.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C3 C2 C1 120.6(2) . . ?
C3 C2 C7 118.4(2) . . ?
C7 C2 C1 121.0(3) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 C2 121.8(2) . . ?
C4 C3 H3 119.1 . . ?
C3 C4 H4 120.5 . . ?
C3 C4 C5 119.0(2) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 S1 119.30(17) . . ?
C6 C5 S1 120.43(17) . . ?
C6 C5 C4 120.2(2) . . ?
C5 C6 H6 119.9 . . ?
C5 C6 C7 120.3(2) . . ?
C7 C6 H6 119.9 . . ?
C2 C7 H7 119.9 . . ?
C6 C7 C2 120.3(2) . . ?
C6 C7 H7 119.9 . . ?
C9 C8 N1 119.3(2) . . ?
C9 C8 C13 120.9(2) . . ?
C13 C8 N1 119.7(2) . . ?
C8 C9 H9 120.6 . . ?
C8 C9 C10 118.8(2) . . ?
C10 C9 H9 120.6 . . ?
C9 C10 C14 133.1(2) . . ?
C11 C10 C9 119.2(2) . . ?
C11 C10 C14 107.7(2) . . ?
O3 C11 C12 123.5(2) . . ?
C10 C11 O3 113.1(2) . . ?
C10 C11 C12 123.4(2) . . ?
C11 C12 H12 121.6 . . ?
C13 C12 C11 116.8(2) . . ?
C13 C12 H12 121.6 . . ?
C8 C13 H13 119.6 . . ?
C12 C13 C8 120.9(2) . . ?
C12 C13 H13 119.6 . . ?
C10 C14 H14A 111.2 . . ?
C10 C14 H14B 111.2 . . ?
C10 C14 C15 102.9(2) . . ?
H14A C14 H14B 109.1 . . ?
C15 C14 H14A 111.2 . . ?
C15 C14 H14B 111.2 . . ?
O3 C15 C14 105.31(19) . . ?
O3 C15 C17 108.0(2) . . ?
O4 C15 O3 107.7(2) . . ?
O4 C15 C14 109.9(2) . . ?
O4 C15 C17 104.42(19) . . ?
C17 C15 C14 120.9(2) . . ?
O4 C16 H16A 110.8 . . ?
O4 C16 H16B 110.8 . . ?
O4 C16 C19 104.8(2) . . ?
H16A C16 H16B 108.9 . . ?
C19 C16 H16A 110.8 . . ?
C19 C16 H16B 110.8 . . ?
C18 C17 C15 130.2(2) . . ?
C19 C17 C15 109.7(2) . . ?
C19 C17 C18 120.0(2) . . ?
C17 C18 H18 120.4 . . ?
C22 C18 C17 119.2(3) . . ?
C22 C18 H18 120.4 . . ?
C17 C19 C16 108.8(2) . . ?
C17 C19 C20 121.5(2) . . ?
C20 C19 C16 129.8(2) . . ?
C19 C20 H20 121.0 . . ?
C21 C20 C19 118.0(2) . . ?
C21 C20 H20 121.0 . . ?
O5 C21 C20 124.4(2) . . ?
O5 C21 C22 115.1(2) . . ?
C20 C21 C22 120.6(2) . . ?
C18 C22 C21 120.7(3) . . ?
C18 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
O5 C23 H23A 109.5 . . ?
O5 C23 H23B 109.5 . . ?
O5 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?

_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 3.987
_oxdiff_exptl_absorpt_empirical_full_min 0.291
