# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 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 
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data_xjk2
_database_code_depnum_ccdc_archive 'CCDC 1565132'
_audit_update_record             
;
2017-07-27 deposited with the CCDC.
2017-10-31 downloaded from the CCDC.
;
_audit_creation_date             2017-05-21
_audit_creation_method           
;
Olex2 1.2-beta
(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 H18 N2 O4 S'
_chemical_formula_sum            'C23 H18 N2 O4 S'
_chemical_formula_weight         418.45
_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 0.0030 0.0020 '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 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1250 0.1230 '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                   10.136(3)
_cell_length_b                   10.173(3)
_cell_length_c                   11.012(3)
_cell_angle_alpha                104.003(3)
_cell_angle_beta                 97.178(3)
_cell_angle_gamma                111.781(3)
_cell_volume                     993.6(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4417
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.63
_cell_measurement_theta_min      2.23
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.197
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4079
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/3 (Bruker,2014/3) was used for absorption correction. wR2(int) was 0.1640 before and 0.0640 after correction. The Ratio of minimum to maximum transmission is 0.5471. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             436
_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  0.0478
_diffrn_reflns_av_unetI/netI     0.0644
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.903
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7906
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.903
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.801
_diffrn_reflns_theta_min         2.228
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.903
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3560
_reflns_number_total             4238
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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         0.269
_refine_diff_density_min         -0.673
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         4238
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0520
_refine_ls_restrained_S_all      1.040
_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)+(0.0731P)²+0.2596P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1388
_refine_ls_wR_factor_ref         0.1499
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Riding coordinates:
 N2(H2)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C18(H18), C19(H19), C22(H22), C23(H23)
2.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.70475(5) 0.40149(5) 0.23790(4) 0.03897(17) Uani 1 1 d . . . . .
O1 O 0.79677(16) 0.36011(15) 0.31743(14) 0.0501(4) Uani 1 1 d . . . . .
O2 O 0.57847(16) 0.28595(15) 0.14244(15) 0.0532(4) Uani 1 1 d . . . . .
O3 O 0.27771(18) 0.7702(2) 0.40352(15) 0.0713(5) Uani 1 1 d . . . . .
O4 O 1.06127(17) 0.78514(19) -0.02954(15) 0.0617(4) Uani 1 1 d . . . . .
N1 N 0.72414(17) 0.80416(18) 0.65392(14) 0.0405(4) Uani 1 1 d . . . . .
N2 N 0.47728(15) 0.80293(16) 0.54491(14) 0.0362(3) Uani 1 1 d . . . . .
H2 H 0.5287 0.8509 0.6226 0.043 Uiso 1 1 d R . . . .
C1 C 0.64166(19) 0.51937(18) 0.33799(17) 0.0339(4) Uani 1 1 d . . . . .
C2 C 0.72098(18) 0.61491(18) 0.46615(16) 0.0325(4) Uani 1 1 d . . . . .
C3 C 0.65980(17) 0.70816(18) 0.53156(16) 0.0315(4) Uani 1 1 d . . . . .
C4 C 0.8476(2) 0.8084(3) 0.71256(19) 0.0505(5) Uani 1 1 d . . . . .
H4 H 0.8916 0.8732 0.7960 0.061 Uiso 1 1 calc R . . . .
C5 C 0.9169(2) 0.7214(3) 0.65718(19) 0.0505(5) Uani 1 1 d . . . . .
H5 H 1.0046 0.7292 0.7028 0.061 Uiso 1 1 calc R . . . .
C6 C 0.8541(2) 0.6255(2) 0.53580(18) 0.0425(4) Uani 1 1 d . . . . .
H6 H 0.8985 0.5664 0.4980 0.051 Uiso 1 1 calc R . . . .
C7 C 0.52474(17) 0.70571(18) 0.47066(16) 0.0314(3) Uani 1 1 d . . . . .
C8 C 0.3594(2) 0.8315(2) 0.50964(18) 0.0389(4) Uani 1 1 d . . . . .
C9 C 0.33478(19) 0.94309(19) 0.61016(18) 0.0377(4) Uani 1 1 d . . . . .
C10 C 0.2189(2) 0.9777(2) 0.5717(2) 0.0519(5) Uani 1 1 d . . . . .
H10 H 0.1630 0.9341 0.4872 0.062 Uiso 1 1 calc R . . . .
C11 C 0.1872(3) 1.0773(3) 0.6597(3) 0.0670(7) Uani 1 1 d . . . . .
H11 H 0.1097 1.1002 0.6340 0.080 Uiso 1 1 calc R . . . .
C12 C 0.2684(3) 1.1422(3) 0.7835(3) 0.0664(7) Uani 1 1 d . . . . .
H12 H 0.2458 1.2087 0.8418 0.080 Uiso 1 1 calc R . . . .
C13 C 0.3836(3) 1.1097(2) 0.8228(2) 0.0623(6) Uani 1 1 d . . . . .
H13 H 0.4391 1.1544 0.9074 0.075 Uiso 1 1 calc R . . . .
C14 C 0.4169(2) 1.0100(2) 0.7357(2) 0.0491(5) Uani 1 1 d . . . . .
H14 H 0.4950 0.9881 0.7621 0.059 Uiso 1 1 calc R . . . .
C15 C 0.45264(19) 0.6114(2) 0.34773(17) 0.0381(4) Uani 1 1 d . . . . .
H15 H 0.3648 0.6088 0.3079 0.046 Uiso 1 1 calc R . . . .
C16 C 0.51280(19) 0.5192(2) 0.28293(17) 0.0385(4) Uani 1 1 d . . . . .
H16 H 0.4634 0.4558 0.1998 0.046 Uiso 1 1 calc R . . . .
C17 C 0.81465(19) 0.51430(19) 0.15805(16) 0.0356(4) Uani 1 1 d . . . . .
C18 C 0.9584(2) 0.6098(2) 0.21928(18) 0.0441(4) Uani 1 1 d . . . . .
H18 H 0.9975 0.6117 0.3011 0.053 Uiso 1 1 calc R . . . .
C19 C 1.0450(2) 0.7029(2) 0.15982(18) 0.0449(4) Uani 1 1 d . . . . .
H19 H 1.1413 0.7680 0.2018 0.054 Uiso 1 1 calc R . . . .
C20 C 0.9866(2) 0.6982(2) 0.03717(17) 0.0415(4) Uani 1 1 d . . . . .
C21 C 1.2118(3) 0.8808(3) 0.0257(2) 0.0650(6) Uani 1 1 d . . . . .
H21A H 1.2511 0.9331 -0.0324 0.098 Uiso 1 1 calc GR . . . .
H21B H 1.2643 0.8226 0.0410 0.098 Uiso 1 1 calc GR . . . .
H21C H 1.2216 0.9514 0.1058 0.098 Uiso 1 1 calc GR . . . .
C22 C 0.8424(2) 0.6003(2) -0.02533(18) 0.0485(5) Uani 1 1 d . . . . .
H22 H 0.8041 0.5966 -0.1080 0.058 Uiso 1 1 calc R . . . .
C23 C 0.7561(2) 0.5087(2) 0.03457(18) 0.0441(4) Uani 1 1 d . . . . .
H23 H 0.6596 0.4438 -0.0072 0.053 Uiso 1 1 calc R . . . .


_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 1.4422(14) . ?
S1 O2 1.4402(15) . ?
S1 C1 1.7797(17) . ?
S1 C17 1.7650(19) . ?
O3 C8 1.209(2) . ?
O4 C20 1.361(2) . ?
O4 C21 1.423(3) . ?
N1 C3 1.366(2) . ?
N1 C4 1.316(2) . ?
N2 H2 0.8599 . ?
N2 C7 1.392(2) . ?
N2 C8 1.364(2) . ?
C1 C2 1.434(2) . ?
C1 C16 1.369(2) . ?
C2 C3 1.422(2) . ?
C2 C6 1.419(2) . ?
C3 C7 1.436(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.398(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.356(3) . ?
C6 H6 0.9300 . ?
C7 C15 1.375(2) . ?
C8 C9 1.499(2) . ?
C9 C10 1.392(2) . ?
C9 C14 1.380(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.383(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.362(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.374(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.388(3) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.404(2) . ?
C16 H16 0.9300 . ?
C17 C18 1.382(3) . ?
C17 C23 1.393(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.387(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.387(3) . ?
C20 C22 1.392(3) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22 0.9300 . ?
C22 C23 1.381(3) . ?
C23 H23 0.9300 . ?

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 C1 109.37(8) . . ?
O1 S1 C17 108.07(9) . . ?
O2 S1 O1 119.04(9) . . ?
O2 S1 C1 106.97(9) . . ?
O2 S1 C17 107.68(9) . . ?
C17 S1 C1 104.82(8) . . ?
C20 O4 C21 118.37(17) . . ?
C4 N1 C3 117.66(15) . . ?
C7 N2 H2 116.0 . . ?
C8 N2 H2 116.0 . . ?
C8 N2 C7 128.02(15) . . ?
C2 C1 S1 123.63(13) . . ?
C16 C1 S1 115.61(13) . . ?
C16 C1 C2 120.70(15) . . ?
C3 C2 C1 116.97(15) . . ?
C6 C2 C1 126.89(15) . . ?
C6 C2 C3 116.15(15) . . ?
N1 C3 C2 122.87(15) . . ?
N1 C3 C7 116.23(14) . . ?
C2 C3 C7 120.89(15) . . ?
N1 C4 H4 118.0 . . ?
N1 C4 C5 124.08(18) . . ?
C5 C4 H4 118.0 . . ?
C4 C5 H5 120.6 . . ?
C6 C5 C4 118.83(17) . . ?
C6 C5 H5 120.6 . . ?
C2 C6 H6 119.8 . . ?
C5 C6 C2 120.40(16) . . ?
C5 C6 H6 119.8 . . ?
N2 C7 C3 115.12(14) . . ?
C15 C7 N2 125.08(15) . . ?
C15 C7 C3 119.80(15) . . ?
O3 C8 N2 122.41(16) . . ?
O3 C8 C9 121.16(16) . . ?
N2 C8 C9 116.44(16) . . ?
C10 C9 C8 116.24(17) . . ?
C14 C9 C8 124.56(16) . . ?
C14 C9 C10 119.19(17) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 C9 119.7(2) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 H11 119.6 . . ?
C12 C11 C10 120.7(2) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.3(2) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 120.1 . . ?
C12 C13 C14 119.7(2) . . ?
C14 C13 H13 120.1 . . ?
C9 C14 C13 120.4(2) . . ?
C9 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C7 C15 H15 120.3 . . ?
C7 C15 C16 119.42(16) . . ?
C16 C15 H15 120.3 . . ?
C1 C16 C15 122.22(16) . . ?
C1 C16 H16 118.9 . . ?
C15 C16 H16 118.9 . . ?
C18 C17 S1 119.73(14) . . ?
C18 C17 C23 120.13(17) . . ?
C23 C17 S1 120.14(14) . . ?
C17 C18 H18 119.7 . . ?
C17 C18 C19 120.54(17) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 120.3 . . ?
C18 C19 C20 119.43(18) . . ?
C20 C19 H19 120.3 . . ?
O4 C20 C19 124.30(18) . . ?
O4 C20 C22 115.66(16) . . ?
C19 C20 C22 120.04(18) . . ?
O4 C21 H21A 109.5 . . ?
O4 C21 H21B 109.5 . . ?
O4 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22 119.8 . . ?
C23 C22 C20 120.42(17) . . ?
C23 C22 H22 119.8 . . ?
C17 C23 H23 120.3 . . ?
C22 C23 C17 119.43(18) . . ?
C22 C23 H23 120.3 . . ?

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 C1 C2 C3 176.84(12) . . . . ?
S1 C1 C2 C6 -3.8(3) . . . . ?
S1 C1 C16 C15 -177.03(14) . . . . ?
S1 C17 C18 C19 -177.81(14) . . . . ?
S1 C17 C23 C22 178.42(14) . . . . ?
O1 S1 C1 C2 28.23(17) . . . . ?
O1 S1 C1 C16 -154.57(14) . . . . ?
O1 S1 C17 C18 -34.05(16) . . . . ?
O1 S1 C17 C23 146.92(14) . . . . ?
O2 S1 C1 C2 158.41(14) . . . . ?
O2 S1 C1 C16 -24.39(17) . . . . ?
O2 S1 C17 C18 -163.83(14) . . . . ?
O2 S1 C17 C23 17.13(16) . . . . ?
O3 C8 C9 C10 -3.6(3) . . . . ?
O3 C8 C9 C14 175.4(2) . . . . ?
O4 C20 C22 C23 -178.93(18) . . . . ?
N1 C3 C7 N2 0.3(2) . . . . ?
N1 C3 C7 C15 -179.61(16) . . . . ?
N1 C4 C5 C6 -0.4(4) . . . . ?
N2 C7 C15 C16 179.70(16) . . . . ?
N2 C8 C9 C10 176.73(17) . . . . ?
N2 C8 C9 C14 -4.2(3) . . . . ?
C1 S1 C17 C18 82.51(15) . . . . ?
C1 S1 C17 C23 -96.52(15) . . . . ?
C1 C2 C3 N1 179.93(15) . . . . ?
C1 C2 C3 C7 -0.1(2) . . . . ?
C1 C2 C6 C5 -179.92(18) . . . . ?
C2 C1 C16 C15 0.3(3) . . . . ?
C2 C3 C7 N2 -179.67(14) . . . . ?
C2 C3 C7 C15 0.4(3) . . . . ?
C3 N1 C4 C5 0.3(3) . . . . ?
C3 C2 C6 C5 -0.6(3) . . . . ?
C3 C7 C15 C16 -0.4(3) . . . . ?
C4 N1 C3 C2 -0.4(3) . . . . ?
C4 N1 C3 C7 179.63(17) . . . . ?
C4 C5 C6 C2 0.5(3) . . . . ?
C6 C2 C3 N1 0.5(2) . . . . ?
C6 C2 C3 C7 -179.50(15) . . . . ?
C7 N2 C8 O3 0.7(3) . . . . ?
C7 N2 C8 C9 -179.67(15) . . . . ?
C7 C15 C16 C1 0.1(3) . . . . ?
C8 N2 C7 C3 175.34(16) . . . . ?
C8 N2 C7 C15 -4.8(3) . . . . ?
C8 C9 C10 C11 178.60(18) . . . . ?
C8 C9 C14 C13 -178.52(18) . . . . ?
C9 C10 C11 C12 0.1(4) . . . . ?
C10 C9 C14 C13 0.5(3) . . . . ?
C10 C11 C12 C13 0.2(4) . . . . ?
C11 C12 C13 C14 -0.2(4) . . . . ?
C12 C13 C14 C9 -0.1(3) . . . . ?
C14 C9 C10 C11 -0.5(3) . . . . ?
C16 C1 C2 C3 -0.2(2) . . . . ?
C16 C1 C2 C6 179.09(17) . . . . ?
C17 S1 C1 C2 -87.44(15) . . . . ?
C17 S1 C1 C16 89.76(15) . . . . ?
C17 C18 C19 C20 -0.8(3) . . . . ?
C18 C17 C23 C22 -0.6(3) . . . . ?
C18 C19 C20 O4 179.51(18) . . . . ?
C18 C19 C20 C22 -0.1(3) . . . . ?
C19 C20 C22 C23 0.7(3) . . . . ?
C20 C22 C23 C17 -0.4(3) . . . . ?
C21 O4 C20 C19 4.2(3) . . . . ?
C21 O4 C20 C22 -176.13(19) . . . . ?
C23 C17 C18 C19 1.2(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
