# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_zlr
_database_code_depnum_ccdc_archive 'CCDC 1988329'
loop_
_audit_author_name
_audit_author_address
ZLR
;Peking University
China
;
_audit_update_record             
;
2020-03-05 deposited with the CCDC.	2022-07-29 downloaded from the CCDC.
;
_audit_creation_date             2019-11-30
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H19 N O3 S'
_chemical_formula_sum            'C20 H19 N O3 S'
_chemical_formula_weight         353.42
_chemical_absolute_configuration ad
_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'
N N 0.0061 0.0033 '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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   7.3004(6)
_cell_length_b                   7.2388(7)
_cell_length_c                   16.6311(14)
_cell_angle_alpha                90
_cell_angle_beta                 99.485(8)
_cell_angle_gamma                90
_cell_volume                     866.87(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1689
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      28.8280
_cell_measurement_theta_min      2.6210
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.206
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79429
_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    1.354
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             372
_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  0.0298
_diffrn_reflns_av_unetI/netI     0.0583
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3983
_diffrn_reflns_point_group_measured_fraction_full 0.847
_diffrn_reflns_point_group_measured_fraction_max 0.847
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         2.483
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(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      1.00  28.00   1.00    2.00    --  -11.27 -99.00  30.00   27
  2  ω    -22.00  85.00   1.00    2.00    --   11.59  19.00-180.00  107
  3  ω    -20.00  51.00   1.00    2.00    --   11.59 -99.00-150.00   71
;
_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      -0.0886236000
_diffrn_orient_matrix_UB_12      -0.0341709000
_diffrn_orient_matrix_UB_13      -0.0175435000
_diffrn_orient_matrix_UB_21      0.0398450000
_diffrn_orient_matrix_UB_22      -0.0432685000
_diffrn_orient_matrix_UB_23      -0.0312335000
_diffrn_orient_matrix_UB_31      0.0165732000
_diffrn_orient_matrix_UB_32      -0.0808988000
_diffrn_orient_matrix_UB_33      0.0242623000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\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         0.560
_reflns_Friedel_fraction_full    0.665
_reflns_Friedel_fraction_max     0.665
_reflns_number_gt                2340
_reflns_number_total             2600
_reflns_odcompleteness_completeness 99.90
_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 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.244
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details 
;
 Flack x determined using 764 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         2600
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0422
_refine_ls_restrained_S_all      1.060
_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)+(0.0369P)²+0.2128P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0904
_refine_ls_wR_factor_ref         0.0947
_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 Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C6(H6), C10(H10), C14(H14), C9(H9), C13(H13), C16(H16), C17(H17)
2.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C11(H11A,H11B,H11C), C19(H19A,H19B,H19C)
;
_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
S1 S 0.40884(14) 0.39082(16) 0.40755(6) 0.0240(3) Uani 1 1 d . . . . .
O2 O 0.0228(4) 0.4523(4) 0.84432(15) 0.0187(7) Uani 1 1 d . . . . .
O3 O 0.8370(4) 0.7083(4) 0.97785(17) 0.0198(7) Uani 1 1 d . . . . .
O1 O -0.2162(4) 0.2607(4) 0.84864(18) 0.0253(7) Uani 1 1 d . . . . .
N1 N 0.0103(5) 0.7668(6) 0.6957(2) 0.0250(9) Uani 1 1 d . . . . .
C006 C 0.0699(5) 0.6451(6) 0.7353(2) 0.0189(10) Uani 1 1 d . . . . .
C7 C 0.6226(5) 0.7269(6) 0.8488(2) 0.0201(10) Uani 1 1 d . . . . .
H7 H 0.699971 0.805699 0.825612 0.024 Uiso 1 1 calc R U . . .
C8 C 0.6746(5) 0.6648(6) 0.9280(2) 0.0173(9) Uani 1 1 d . . . . .
C15 C 0.3436(5) 0.3779(6) 0.5050(2) 0.0201(9) Uani 1 1 d . . . . .
C6 C 0.4543(6) 0.6706(6) 0.8043(3) 0.0211(10) Uani 1 1 d . . . . .
H6 H 0.420588 0.710572 0.750762 0.025 Uiso 1 1 calc R U . . .
C3 C -0.0975(6) 0.3133(6) 0.8128(2) 0.0182(9) Uani 1 1 d . . . . .
C12 C 0.2180(6) 0.3363(6) 0.6559(2) 0.0194(10) Uani 1 1 d . . . . .
C10 C 0.3882(6) 0.4966(6) 0.9183(2) 0.0191(10) Uani 1 1 d . . . . .
H10 H 0.309501 0.420491 0.942131 0.023 Uiso 1 1 calc R U . . .
C18 C 0.6575(5) 0.3884(7) 0.4305(2) 0.0240(9) Uani 1 1 d . . . . .
H18A H 0.707694 0.401082 0.380903 0.036 Uiso 1 1 calc R U . . .
H18B H 0.698406 0.273734 0.456367 0.036 Uiso 1 1 calc R U . . .
H18C H 0.699477 0.489095 0.466362 0.036 Uiso 1 1 calc R U . . .
C14 C 0.4670(5) 0.3774(7) 0.5781(2) 0.0219(9) Uani 1 1 d . . . . .
H14 H 0.593479 0.390832 0.577392 0.026 Uiso 1 1 calc R U . . .
C9 C 0.5562(6) 0.5502(6) 0.9625(2) 0.0200(10) Uani 1 1 d . . . . .
H9 H 0.590628 0.509332 1.015906 0.024 Uiso 1 1 calc R U . . .
C13 C 0.4051(6) 0.3574(6) 0.6519(2) 0.0225(10) Uani 1 1 d . . . . .
H13 H 0.490867 0.358057 0.699895 0.027 Uiso 1 1 calc R U . . .
C4 C 0.1525(6) 0.4914(6) 0.7890(2) 0.0180(9) Uani 1 1 d . . . . .
C5 C 0.3355(5) 0.5559(6) 0.8381(2) 0.0179(9) Uani 1 1 d . . . . .
C16 C 0.1553(5) 0.3619(7) 0.5084(2) 0.0235(10) Uani 1 1 d . . . . .
H16 H 0.069334 0.365079 0.460435 0.028 Uiso 1 1 calc R U . . .
C1 C 0.1531(6) 0.3076(6) 0.7375(2) 0.0190(10) Uani 1 1 d . . . . .
C11 C 0.9585(6) 0.8386(6) 0.9482(3) 0.0248(11) Uani 1 1 d . . . . .
H11A H 0.993674 0.792635 0.898793 0.037 Uiso 1 1 calc R U . . .
H11B H 1.067620 0.855603 0.988458 0.037 Uiso 1 1 calc R U . . .
H11C H 0.895541 0.954656 0.937595 0.037 Uiso 1 1 calc R U . . .
C17 C 0.0949(6) 0.3413(6) 0.5823(2) 0.0215(11) Uani 1 1 d . . . . .
H17 H -0.031755 0.330503 0.583015 0.026 Uiso 1 1 calc R U . . .
C2 C -0.0514(5) 0.2531(6) 0.7324(2) 0.0213(10) Uani 1 1 d . . . . .
H2A H -0.128607 0.316404 0.687735 0.026 Uiso 1 1 calc R U . . .
H2B H -0.067729 0.120874 0.725039 0.026 Uiso 1 1 calc R U . . .
C19 C 0.2722(6) 0.1614(6) 0.7891(3) 0.0230(10) Uani 1 1 d . . . . .
H19A H 0.264274 0.046372 0.760022 0.034 Uiso 1 1 calc R U . . .
H19B H 0.227550 0.144766 0.839817 0.034 Uiso 1 1 calc R U . . .
H19C H 0.399165 0.201743 0.799797 0.034 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
S1 C15 1.765(4) . ?
S1 C18 1.792(4) . ?
O2 C3 1.381(5) . ?
O2 C4 1.452(5) . ?
O3 C8 1.367(5) . ?
O3 C11 1.437(5) . ?
O1 C3 1.193(5) . ?
N1 C006 1.143(5) . ?
C006 C4 1.490(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.384(5) . ?
C7 C6 1.387(6) . ?
C8 C9 1.389(6) . ?
C15 C14 1.388(5) . ?
C15 C16 1.390(5) . ?
C6 H6 0.9300 . ?
C6 C5 1.385(6) . ?
C3 C2 1.496(6) . ?
C12 C13 1.387(5) . ?
C12 C1 1.525(5) . ?
C12 C17 1.394(5) . ?
C10 H10 0.9300 . ?
C10 C9 1.378(6) . ?
C10 C5 1.393(6) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C14 H14 0.9300 . ?
C14 C13 1.384(5) . ?
C9 H9 0.9300 . ?
C13 H13 0.9300 . ?
C4 C5 1.520(6) . ?
C4 C1 1.583(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.381(5) . ?
C1 C2 1.533(5) . ?
C1 C19 1.539(6) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C17 H17 0.9300 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 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
C15 S1 C18 102.78(19) . . ?
C3 O2 C4 110.0(3) . . ?
C8 O3 C11 117.8(3) . . ?
N1 C006 C4 177.7(5) . . ?
C8 C7 H7 120.3 . . ?
C8 C7 C6 119.5(4) . . ?
C6 C7 H7 120.3 . . ?
O3 C8 C7 125.2(4) . . ?
O3 C8 C9 115.0(4) . . ?
C7 C8 C9 119.7(4) . . ?
C14 C15 S1 124.7(3) . . ?
C14 C15 C16 117.9(3) . . ?
C16 C15 S1 117.4(3) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 C7 121.2(4) . . ?
C5 C6 H6 119.4 . . ?
O2 C3 C2 109.2(3) . . ?
O1 C3 O2 120.8(4) . . ?
O1 C3 C2 130.0(4) . . ?
C13 C12 C1 120.7(3) . . ?
C13 C12 C17 116.9(4) . . ?
C17 C12 C1 122.4(4) . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C5 120.3(4) . . ?
C5 C10 H10 119.8 . . ?
S1 C18 H18A 109.5 . . ?
S1 C18 H18B 109.5 . . ?
S1 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C14 H14 119.4 . . ?
C13 C14 C15 121.1(4) . . ?
C13 C14 H14 119.4 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.5(4) . . ?
C10 C9 H9 119.8 . . ?
C12 C13 H13 119.3 . . ?
C14 C13 C12 121.5(4) . . ?
C14 C13 H13 119.3 . . ?
O2 C4 C006 106.5(3) . . ?
O2 C4 C5 109.1(3) . . ?
O2 C4 C1 103.8(3) . . ?
C006 C4 C5 109.0(3) . . ?
C006 C4 C1 109.9(3) . . ?
C5 C4 C1 117.9(3) . . ?
C6 C5 C10 118.8(4) . . ?
C6 C5 C4 121.3(4) . . ?
C10 C5 C4 119.9(4) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.5(4) . . ?
C17 C16 H16 119.7 . . ?
C12 C1 C4 113.3(3) . . ?
C12 C1 C2 115.4(3) . . ?
C12 C1 C19 111.1(3) . . ?
C2 C1 C4 99.0(3) . . ?
C2 C1 C19 108.1(4) . . ?
C19 C1 C4 109.2(3) . . ?
O3 C11 H11A 109.5 . . ?
O3 C11 H11B 109.5 . . ?
O3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C12 C17 H17 119.0 . . ?
C16 C17 C12 122.0(4) . . ?
C16 C17 H17 119.0 . . ?
C3 C2 C1 103.6(3) . . ?
C3 C2 H2A 111.0 . . ?
C3 C2 H2B 111.0 . . ?
C1 C2 H2A 111.0 . . ?
C1 C2 H2B 111.0 . . ?
H2A C2 H2B 109.0 . . ?
C1 C19 H19A 109.5 . . ?
C1 C19 H19B 109.5 . . ?
C1 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 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 C15 C14 C13 -176.7(4) . . . . ?
S1 C15 C16 C17 176.6(4) . . . . ?
O2 C3 C2 C1 23.9(5) . . . . ?
O2 C4 C5 C6 -153.3(4) . . . . ?
O2 C4 C5 C10 27.9(5) . . . . ?
O2 C4 C1 C12 158.0(3) . . . . ?
O2 C4 C1 C2 35.3(4) . . . . ?
O2 C4 C1 C19 -77.5(4) . . . . ?
O3 C8 C9 C10 180.0(4) . . . . ?
O1 C3 C2 C1 -156.8(4) . . . . ?
C006 C4 C5 C6 -37.4(5) . . . . ?
C006 C4 C5 C10 143.9(4) . . . . ?
C006 C4 C1 C12 44.5(4) . . . . ?
C006 C4 C1 C2 -78.3(4) . . . . ?
C006 C4 C1 C19 168.9(3) . . . . ?
C7 C8 C9 C10 0.6(6) . . . . ?
C7 C6 C5 C10 -0.2(6) . . . . ?
C7 C6 C5 C4 -179.0(4) . . . . ?
C8 C7 C6 C5 1.2(6) . . . . ?
C15 C14 C13 C12 0.2(7) . . . . ?
C15 C16 C17 C12 0.2(7) . . . . ?
C6 C7 C8 O3 179.3(4) . . . . ?
C6 C7 C8 C9 -1.3(6) . . . . ?
C3 O2 C4 C006 93.2(4) . . . . ?
C3 O2 C4 C5 -149.3(3) . . . . ?
C3 O2 C4 C1 -22.8(4) . . . . ?
C12 C1 C2 C3 -156.3(3) . . . . ?
C18 S1 C15 C14 3.2(5) . . . . ?
C18 S1 C15 C16 -174.9(4) . . . . ?
C14 C15 C16 C17 -1.7(7) . . . . ?
C9 C10 C5 C6 -0.6(6) . . . . ?
C9 C10 C5 C4 178.2(4) . . . . ?
C13 C12 C1 C4 76.9(5) . . . . ?
C13 C12 C1 C2 -169.9(4) . . . . ?
C13 C12 C1 C19 -46.4(5) . . . . ?
C13 C12 C17 C16 1.5(6) . . . . ?
C4 O2 C3 O1 -179.6(4) . . . . ?
C4 O2 C3 C2 -0.2(4) . . . . ?
C4 C1 C2 C3 -35.0(4) . . . . ?
C5 C10 C9 C8 0.4(6) . . . . ?
C5 C4 C1 C12 -81.3(4) . . . . ?
C5 C4 C1 C2 156.0(4) . . . . ?
C5 C4 C1 C19 43.2(5) . . . . ?
C16 C15 C14 C13 1.5(7) . . . . ?
C1 C12 C13 C14 177.8(4) . . . . ?
C1 C12 C17 C16 -178.0(4) . . . . ?
C1 C4 C5 C6 88.7(5) . . . . ?
C1 C4 C5 C10 -90.0(5) . . . . ?
C11 O3 C8 C7 4.5(6) . . . . ?
C11 O3 C8 C9 -174.9(3) . . . . ?
C17 C12 C13 C14 -1.7(6) . . . . ?
C17 C12 C1 C4 -103.6(5) . . . . ?
C17 C12 C1 C2 9.6(6) . . . . ?
C17 C12 C1 C19 133.1(4) . . . . ?
C19 C1 C2 C3 78.7(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 1.282
_oxdiff_exptl_absorpt_empirical_full_min 0.764
