# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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_202312340_auto
_database_code_depnum_ccdc_archive 'CCDC 2320870'
loop_
_audit_author_name
_audit_author_address
LQ
;henu
China
;
_audit_update_record             
;
2023-12-20 deposited with the CCDC.	2024-07-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H20 N2 O5 S'
_chemical_formula_weight         448.48

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   10.12267(12)
_cell_length_b                   14.07574(18)
_cell_length_c                   15.5334(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2213.26(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_F_000             936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.628
_shelx_estimated_absorpt_T_min   0.769
_shelx_estimated_absorpt_T_max   0.854
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16090
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         4.239
_diffrn_reflns_theta_max         70.403
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4207
_reflns_number_gt                3881
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.749
_reflns_Friedel_fraction_max     0.985
_reflns_Friedel_fraction_full    0.999

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0712P)²+0.0890P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1538 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.011(12)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4207
_refine_ls_number_parameters     295
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0425
_refine_ls_wR_factor_ref         0.1123
_refine_ls_wR_factor_gt          0.1084
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 -0.04220(6) 0.76754(5) 0.35646(5) 0.0449(2) Uani 1 1 d . . . . .
O1 O -0.1184(2) 0.80387(18) 0.42625(19) 0.0585(6) Uani 1 1 d . . . . .
O2 O -0.0822(3) 0.78872(17) 0.27069(17) 0.0585(6) Uani 1 1 d . . . . .
O3 O 0.3080(4) 0.7798(3) 0.03044(18) 0.0783(8) Uani 1 1 d . . . . .
O4 O 0.6072(3) 0.6579(2) 0.4408(2) 0.0736(8) Uani 1 1 d . . . . .
O5 O 0.4217(3) 0.6116(2) 0.37628(19) 0.0660(7) Uani 1 1 d . . . . .
N1 N 0.1084(3) 0.80824(19) 0.37156(19) 0.0482(6) Uani 1 1 d D . . . .
H1 H 0.117(4) 0.817(3) 0.4252(15) 0.039(8) Uiso 1 1 d D . . . .
N2 N 0.3617(3) 0.9029(2) 0.33361(17) 0.0469(6) Uani 1 1 d . . . . .
C1 C -0.0294(3) 0.6421(2) 0.3642(2) 0.0456(6) Uani 1 1 d . . . . .
C2 C -0.0970(3) 0.5963(3) 0.4290(2) 0.0546(7) Uani 1 1 d . . . . .
H2 H -0.1442 0.6310 0.4696 0.066 Uiso 1 1 calc R U . . .
C3 C -0.0939(4) 0.4986(3) 0.4332(3) 0.0663(10) Uani 1 1 d . . . . .
H3 H -0.1399 0.4667 0.4762 0.080 Uiso 1 1 calc R U . . .
C4 C -0.0214(4) 0.4479(3) 0.3724(3) 0.0688(10) Uani 1 1 d . . . . .
H4 H -0.0192 0.3819 0.3750 0.083 Uiso 1 1 calc R U . . .
C5 C 0.0473(4) 0.4945(2) 0.3085(3) 0.0596(8) Uani 1 1 d . . . . .
H5 H 0.0963 0.4595 0.2690 0.072 Uiso 1 1 calc R U . . .
C6 C 0.0443(3) 0.5934(2) 0.3021(2) 0.0475(7) Uani 1 1 d . . . . .
C7 C 0.1147(3) 0.6418(2) 0.2307(2) 0.0480(7) Uani 1 1 d . . . . .
C8 C 0.0983(4) 0.6107(3) 0.1463(2) 0.0608(8) Uani 1 1 d . . . . .
H8 H 0.0447 0.5583 0.1359 0.073 Uiso 1 1 calc R U . . .
C9 C 0.1590(4) 0.6550(3) 0.0775(2) 0.0659(10) Uani 1 1 d . . . . .
H9 H 0.1441 0.6337 0.0217 0.079 Uiso 1 1 calc R U . . .
C10 C 0.2416(4) 0.7309(3) 0.0922(2) 0.0572(7) Uani 1 1 d . . . . .
C11 C 0.2615(3) 0.7626(2) 0.1765(2) 0.0483(6) Uani 1 1 d . . . . .
H11 H 0.3182 0.8133 0.1866 0.058 Uiso 1 1 calc R U . . .
C12 C 0.1983(3) 0.7196(2) 0.2447(2) 0.0426(6) Uani 1 1 d . . . . .
C13 C 0.2215(3) 0.7520(2) 0.33719(19) 0.0426(6) Uani 1 1 d . . . . .
H13 H 0.2285 0.6945 0.3726 0.051 Uiso 1 1 calc R U . . .
C14 C 0.3476(3) 0.8071(2) 0.34942(19) 0.0434(6) Uani 1 1 d . . . . .
C15 C 0.4699(3) 0.7741(3) 0.3768(2) 0.0486(7) Uani 1 1 d . . . . .
C16 C 0.5593(3) 0.8510(3) 0.3778(2) 0.0591(8) Uani 1 1 d . . . . .
H16 H 0.6478 0.8483 0.3938 0.071 Uiso 1 1 calc R U . . .
C17 C 0.4933(3) 0.9298(3) 0.3513(2) 0.0553(8) Uani 1 1 d . . . . .
C18 C 0.5276(4) 1.0273(3) 0.3398(3) 0.0688(10) Uani 1 1 d . . . . .
H18 H 0.6131 1.0473 0.3521 0.083 Uiso 1 1 calc R U . . .
C19 C 0.4384(5) 1.0905(3) 0.3113(3) 0.0735(11) Uani 1 1 d . . . . .
H19 H 0.4615 1.1540 0.3048 0.088 Uiso 1 1 calc R U . . .
C20 C 0.3090(5) 1.0599(3) 0.2914(3) 0.0669(9) Uani 1 1 d . . . . .
H20 H 0.2479 1.1034 0.2704 0.080 Uiso 1 1 calc R U . . .
C21 C 0.2730(4) 0.9685(3) 0.3024(2) 0.0548(7) Uani 1 1 d . . . . .
H21 H 0.1874 0.9496 0.2889 0.066 Uiso 1 1 calc R U . . .
C22 C 0.5076(3) 0.6771(3) 0.4024(2) 0.0554(8) Uani 1 1 d . . . . .
C23 C 0.4524(7) 0.5157(4) 0.4009(4) 0.1021(18) Uani 1 1 d . . . . .
H23A H 0.4478 0.5100 0.4625 0.153 Uiso 1 1 calc R U . . .
H23B H 0.5398 0.4999 0.3818 0.153 Uiso 1 1 calc R U . . .
H23C H 0.3899 0.4730 0.3751 0.153 Uiso 1 1 calc R U . . .
C24 C 0.2884(7) 0.7519(5) -0.0562(3) 0.1023(19) Uani 1 1 d . . . . .
H24A H 0.3099 0.6858 -0.0624 0.153 Uiso 1 1 calc R U . . .
H24B H 0.3444 0.7890 -0.0931 0.153 Uiso 1 1 calc R U . . .
H24C H 0.1977 0.7619 -0.0718 0.153 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 O2 1.424(3) . ?
S1 O1 1.426(3) . ?
S1 N1 1.645(3) . ?
S1 C1 1.774(3) . ?
O3 C10 1.358(5) . ?
O3 C24 1.416(6) . ?
O4 C22 1.201(5) . ?
O5 C22 1.330(5) . ?
O5 C23 1.438(6) . ?
N1 C13 1.491(4) . ?
N1 H1 0.85(2) . ?
N2 C21 1.376(5) . ?
N2 C14 1.378(4) . ?
N2 C17 1.412(4) . ?
C1 C2 1.377(5) . ?
C1 C6 1.399(5) . ?
C2 C3 1.378(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.392(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.378(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.396(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.485(5) . ?
C7 C8 1.391(5) . ?
C7 C12 1.401(4) . ?
C8 C9 1.381(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.376(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.397(5) . ?
C11 C12 1.379(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.525(4) . ?
C13 C14 1.506(4) . ?
C13 H13 0.9800 . ?
C14 C15 1.389(4) . ?
C15 C16 1.411(5) . ?
C15 C22 1.473(5) . ?
C16 C17 1.359(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.426(6) . ?
C18 C19 1.343(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.413(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.348(5) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 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
O2 S1 O1 118.86(16) . . ?
O2 S1 N1 108.89(16) . . ?
O1 S1 N1 105.56(14) . . ?
O2 S1 C1 107.03(15) . . ?
O1 S1 C1 110.16(16) . . ?
N1 S1 C1 105.60(13) . . ?
C10 O3 C24 117.5(4) . . ?
C22 O5 C23 115.4(4) . . ?
C13 N1 S1 118.39(19) . . ?
C13 N1 H1 111(3) . . ?
S1 N1 H1 106(2) . . ?
C21 N2 C14 130.7(3) . . ?
C21 N2 C17 120.3(3) . . ?
C14 N2 C17 109.0(3) . . ?
C2 C1 C6 122.6(3) . . ?
C2 C1 S1 118.7(3) . . ?
C6 C1 S1 118.7(2) . . ?
C1 C2 C3 119.4(4) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C2 C3 C4 119.5(4) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 120.7(3) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 121.0(4) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C1 116.8(3) . . ?
C5 C6 C7 120.0(3) . . ?
C1 C6 C7 123.1(3) . . ?
C8 C7 C12 117.7(3) . . ?
C8 C7 C6 120.2(3) . . ?
C12 C7 C6 122.1(3) . . ?
C9 C8 C7 122.2(3) . . ?
C9 C8 H8 118.9 . . ?
C7 C8 H8 118.9 . . ?
C10 C9 C8 119.5(3) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
O3 C10 C9 125.3(3) . . ?
O3 C10 C11 115.4(3) . . ?
C9 C10 C11 119.4(3) . . ?
C12 C11 C10 120.9(3) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C11 C12 C7 120.2(3) . . ?
C11 C12 C13 121.4(3) . . ?
C7 C12 C13 118.3(3) . . ?
N1 C13 C14 109.4(2) . . ?
N1 C13 C12 112.2(2) . . ?
C14 C13 C12 113.8(2) . . ?
N1 C13 H13 107.0 . . ?
C14 C13 H13 107.0 . . ?
C12 C13 H13 107.0 . . ?
N2 C14 C15 106.8(3) . . ?
N2 C14 C13 124.7(3) . . ?
C15 C14 C13 128.5(3) . . ?
C14 C15 C16 108.6(3) . . ?
C14 C15 C22 128.5(3) . . ?
C16 C15 C22 122.8(3) . . ?
C17 C16 C15 107.9(3) . . ?
C17 C16 H16 126.1 . . ?
C15 C16 H16 126.1 . . ?
C16 C17 N2 107.7(3) . . ?
C16 C17 C18 134.7(3) . . ?
N2 C17 C18 117.6(4) . . ?
C19 C18 C17 121.0(3) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C18 C19 C20 119.6(4) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C21 C20 C19 121.0(4) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C20 C21 N2 120.5(3) . . ?
C20 C21 H21 119.7 . . ?
N2 C21 H21 119.7 . . ?
O4 C22 O5 123.0(4) . . ?
O4 C22 C15 124.0(4) . . ?
O5 C22 C15 113.0(3) . . ?
O5 C23 H23A 109.5 . . ?
O5 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O5 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O3 C24 H24A 109.5 . . ?
O3 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O3 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 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
O2 S1 N1 C13 -78.9(3) . . . . ?
O1 S1 N1 C13 152.4(2) . . . . ?
C1 S1 N1 C13 35.7(3) . . . . ?
O2 S1 C1 C2 -126.6(3) . . . . ?
O1 S1 C1 C2 3.9(3) . . . . ?
N1 S1 C1 C2 117.5(3) . . . . ?
O2 S1 C1 C6 50.7(3) . . . . ?
O1 S1 C1 C6 -178.7(2) . . . . ?
N1 S1 C1 C6 -65.2(3) . . . . ?
C6 C1 C2 C3 -0.7(5) . . . . ?
S1 C1 C2 C3 176.5(3) . . . . ?
C1 C2 C3 C4 0.7(6) . . . . ?
C2 C3 C4 C5 0.1(6) . . . . ?
C3 C4 C5 C6 -1.0(6) . . . . ?
C4 C5 C6 C1 1.0(5) . . . . ?
C4 C5 C6 C7 -177.6(3) . . . . ?
C2 C1 C6 C5 -0.2(5) . . . . ?
S1 C1 C6 C5 -177.3(3) . . . . ?
C2 C1 C6 C7 178.3(3) . . . . ?
S1 C1 C6 C7 1.2(4) . . . . ?
C5 C6 C7 C8 48.5(5) . . . . ?
C1 C6 C7 C8 -130.0(3) . . . . ?
C5 C6 C7 C12 -131.9(3) . . . . ?
C1 C6 C7 C12 49.6(4) . . . . ?
C12 C7 C8 C9 -1.4(5) . . . . ?
C6 C7 C8 C9 178.3(4) . . . . ?
C7 C8 C9 C10 1.8(6) . . . . ?
C24 O3 C10 C9 1.5(7) . . . . ?
C24 O3 C10 C11 -178.5(4) . . . . ?
C8 C9 C10 O3 179.3(4) . . . . ?
C8 C9 C10 C11 -0.7(6) . . . . ?
O3 C10 C11 C12 179.1(3) . . . . ?
C9 C10 C11 C12 -0.9(5) . . . . ?
C10 C11 C12 C7 1.4(5) . . . . ?
C10 C11 C12 C13 178.6(3) . . . . ?
C8 C7 C12 C11 -0.3(5) . . . . ?
C6 C7 C12 C11 -179.9(3) . . . . ?
C8 C7 C12 C13 -177.6(3) . . . . ?
C6 C7 C12 C13 2.8(4) . . . . ?
S1 N1 C13 C14 173.8(2) . . . . ?
S1 N1 C13 C12 46.5(3) . . . . ?
C11 C12 C13 N1 104.8(3) . . . . ?
C7 C12 C13 N1 -77.9(3) . . . . ?
C11 C12 C13 C14 -20.1(4) . . . . ?
C7 C12 C13 C14 157.2(3) . . . . ?
C21 N2 C14 C15 177.3(3) . . . . ?
C17 N2 C14 C15 -0.1(4) . . . . ?
C21 N2 C14 C13 -2.1(5) . . . . ?
C17 N2 C14 C13 -179.4(3) . . . . ?
N1 C13 C14 N2 -43.1(4) . . . . ?
C12 C13 C14 N2 83.2(4) . . . . ?
N1 C13 C14 C15 137.6(3) . . . . ?
C12 C13 C14 C15 -96.0(4) . . . . ?
N2 C14 C15 C16 0.2(4) . . . . ?
C13 C14 C15 C16 179.5(3) . . . . ?
N2 C14 C15 C22 179.5(3) . . . . ?
C13 C14 C15 C22 -1.1(6) . . . . ?
C14 C15 C16 C17 -0.2(4) . . . . ?
C22 C15 C16 C17 -179.6(3) . . . . ?
C15 C16 C17 N2 0.2(4) . . . . ?
C15 C16 C17 C18 179.2(4) . . . . ?
C21 N2 C17 C16 -177.7(3) . . . . ?
C14 N2 C17 C16 -0.1(4) . . . . ?
C21 N2 C17 C18 3.1(5) . . . . ?
C14 N2 C17 C18 -179.3(3) . . . . ?
C16 C17 C18 C19 179.7(4) . . . . ?
N2 C17 C18 C19 -1.4(6) . . . . ?
C17 C18 C19 C20 -0.9(7) . . . . ?
C18 C19 C20 C21 1.6(7) . . . . ?
C19 C20 C21 N2 0.1(6) . . . . ?
C14 N2 C21 C20 -179.5(4) . . . . ?
C17 N2 C21 C20 -2.5(5) . . . . ?
C23 O5 C22 O4 3.1(6) . . . . ?
C23 O5 C22 C15 -178.9(4) . . . . ?
C14 C15 C22 O4 -164.9(4) . . . . ?
C16 C15 C22 O4 14.4(5) . . . . ?
C14 C15 C22 O5 17.1(5) . . . . ?
C16 C15 C22 O5 -163.7(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 O4 0.85(2) 2.11(2) 2.954(4) 172(3) 3_466

_refine_diff_density_max         0.159
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.049



