# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_LXF_182_0ma
_database_code_depnum_ccdc_archive 'CCDC 2077271'
loop_
_audit_author_name
_audit_author_address
'Giasemi Angeli'
;University of Crete
Greece
;
_audit_update_record             
;
2021-04-13 deposited with the CCDC.	2021-06-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H21 N5 O4'
_chemical_formula_weight         395.42

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.5268(3)
_cell_length_b                   25.0880(8)
_cell_length_c                   8.4177(3)
_cell_angle_alpha                90
_cell_angle_beta                 111.280(2)
_cell_angle_gamma                90
_cell_volume                     1874.72(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    215(2)
_cell_measurement_reflns_used    5363
_cell_measurement_theta_min      3.52
_cell_measurement_theta_max      50.38

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_F_000             832
_exptl_transmission_factor_min   0.6061
_exptl_transmission_factor_max   0.7500
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    0.831
_shelx_estimated_absorpt_T_min   0.6061
_shelx_estimated_absorpt_T_max   0.7500
_exptl_absorpt_correction_type   ?multi-scan?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS-2016/2--Bruker
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      215(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10266
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         3.523
_diffrn_reflns_theta_max         50.505
_diffrn_reflns_theta_full        50.505
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             1965
_reflns_number_gt                1606
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.1000P)²] 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_number_reflns         1965
_refine_ls_number_parameters     269
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0656
_refine_ls_wR_factor_ref         0.1934
_refine_ls_wR_factor_gt          0.1793
_refine_ls_goodness_of_fit_ref   1.435
_refine_ls_restrained_S_all      1.435
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

# start Validation Reply Form
_vrf_THETM01_LXF_182_0ma         
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: These were weakly diffracting crystals, especially in higher
angles. Although a high-brilliance IuS microfocus with Cu radiation was used
reasonable diffraction data could be obtained only to moderate resolution,
despite multiple attempts to improve crystal quality.
;
# end Validation Reply Form

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
O1 O 0.1002(3) 0.36654(11) 0.8661(3) 0.0545(9) Uani 1 1 d . . . . .
O2 O 0.3977(3) 0.33491(13) 0.9955(4) 0.0634(10) Uani 1 1 d . . . . .
H7 H 0.350990 0.332352 1.081518 0.076 Uiso 1 1 calc R U . . .
H6 H 0.507106 0.333268 1.055381 0.076 Uiso 1 1 calc R U . . .
O3 O 0.0224(3) 0.46189(12) 0.7183(4) 0.0578(9) Uani 1 1 d . . . . .
O4 O 0.7321(4) 0.42291(13) 0.9283(4) 0.0621(10) Uani 1 1 d . . . . .
N2 N 0.5152(5) 0.49856(14) 0.7608(4) 0.0462(11) Uani 1 1 d . . . . .
H8 H 0.610(5) 0.4971(16) 0.785(5) 0.045(14) Uiso 1 1 d . . . . .
N3 N 0.4121(4) 0.61841(14) 0.4866(4) 0.0430(10) Uani 1 1 d . . . . .
C1 C 0.3518(6) 0.28959(19) 0.8843(7) 0.0804(17) Uani 1 1 d . . . . .
H5 H 0.243815 0.290888 0.822987 0.121 Uiso 1 1 calc R U . . .
H4 H 0.377606 0.257116 0.951230 0.121 Uiso 1 1 calc R U . . .
H1 H 0.403088 0.290152 0.803603 0.121 Uiso 1 1 calc R U . . .
C2 C 0.3620(5) 0.38359(17) 0.9165(5) 0.0448(12) Uani 1 1 d . . . . .
C3 C 0.4763(5) 0.41443(17) 0.8988(5) 0.0450(12) Uani 1 1 d . . . . .
C4 C 0.4308(5) 0.46294(17) 0.8113(5) 0.0424(11) Uani 1 1 d . . . . .
C5 C 0.4218(5) 0.53876(17) 0.6668(5) 0.0447(12) Uani 1 1 d . . . . .
C6 C 0.4867(5) 0.57962(16) 0.5937(5) 0.0436(12) Uani 1 1 d . . . . .
C7 C 0.2539(5) 0.63222(17) 0.4172(5) 0.0459(12) Uani 1 1 d . . . . .
H12 H 0.194033 0.599481 0.385483 0.055 Uiso 1 1 calc R U . . .
H11 H 0.233843 0.653421 0.313482 0.055 Uiso 1 1 calc R U . . .
C8 C 0.2047(5) 0.66356(16) 0.5423(5) 0.0406(11) Uani 1 1 d . . . . .
C9 C 0.0583(5) 0.65967(17) 0.5357(5) 0.0485(12) Uani 1 1 d . . . . .
H16 H -0.007850 0.635407 0.459876 0.058 Uiso 1 1 calc R U . . .
N16 N 0.6325(4) 0.58410(15) 0.6217(4) 0.0532(11) Uani 1 1 d . . . . .
C10 C 0.0070(5) 0.69113(19) 0.6398(5) 0.0545(13) Uani 1 1 d . . . . .
H15 H -0.093577 0.688633 0.632593 0.065 Uiso 1 1 calc R U . . .
N15 N 0.6448(4) 0.62750(16) 0.5291(5) 0.0594(11) Uani 1 1 d . . . . .
C11 C 0.1046(6) 0.72585(18) 0.7530(5) 0.0567(13) Uani 1 1 d . . . . .
H2 H 0.071089 0.747201 0.823931 0.068 Uiso 1 1 calc R U . . .
C12 C 0.0846(6) 0.3609(2) 1.0272(5) 0.0716(15) Uani 1 1 d . . . . .
H3 H 0.168572 0.340459 1.103032 0.107 Uiso 1 1 calc R U . . .
H22 H -0.008964 0.342643 1.012419 0.107 Uiso 1 1 calc R U . . .
H23 H 0.083667 0.395932 1.075829 0.107 Uiso 1 1 calc R U . . .
C13 C 0.2114(5) 0.39972(19) 0.8576(5) 0.0468(12) Uani 1 1 d . . . . .
N14 N 0.5146(5) 0.64801(15) 0.4484(4) 0.0535(10) Uani 1 1 d . . . . .
C17 C 0.3017(5) 0.69788(17) 0.6580(5) 0.0481(12) Uani 1 1 d . . . . .
H13 H 0.402733 0.700128 0.666874 0.058 Uiso 1 1 calc R U . . .
C18 C 0.2505(5) 0.72925(17) 0.7620(5) 0.0541(13) Uani 1 1 d . . . . .
H14 H 0.317064 0.753065 0.839430 0.065 Uiso 1 1 calc R U . . .
C19 C 0.2785(5) 0.52940(17) 0.6592(5) 0.0476(12) Uani 1 1 d . . . . .
H20 H 0.193528 0.550754 0.604545 0.057 Uiso 1 1 calc R U . . .
C20 C 0.2818(5) 0.48114(17) 0.7498(5) 0.0433(11) Uani 1 1 d . . . . .
C21 C 0.1709(5) 0.44920(18) 0.7765(5) 0.0462(11) Uani 1 1 d . . . . .
C22 C -0.0205(6) 0.5136(2) 0.7431(7) 0.0814(17) Uani 1 1 d . . . . .
H19 H 0.057975 0.529726 0.839627 0.122 Uiso 1 1 calc R U . . .
H17 H -0.113494 0.512308 0.765276 0.122 Uiso 1 1 calc R U . . .
H18 H -0.035663 0.534750 0.641684 0.122 Uiso 1 1 calc R U . . .
C23 C 0.6328(6) 0.3976(2) 0.9539(5) 0.0572(13) Uani 1 1 d . . . . .
H21 H 0.659256 0.365162 1.013134 0.069 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
O1 C13 1.370(5) . ?
O1 C12 1.423(5) . ?
O2 C2 1.373(5) . ?
O2 C1 1.437(5) . ?
O2 H7 0.9800 . ?
O2 H6 0.9800 . ?
O3 C21 1.357(5) . ?
O3 C22 1.399(5) . ?
O4 C23 1.222(5) . ?
N2 C4 1.369(5) . ?
N2 C5 1.387(5) . ?
N2 H8 0.85(4) . ?
N3 C6 1.342(5) . ?
N3 N14 1.355(5) . ?
N3 C7 1.447(5) . ?
C1 H5 0.9700 . ?
C1 H4 0.9700 . ?
C1 H1 0.9700 . ?
C2 C3 1.387(6) . ?
C2 C13 1.397(6) . ?
C3 C4 1.407(6) . ?
C3 C23 1.454(6) . ?
C4 C20 1.399(5) . ?
C5 C19 1.364(5) . ?
C5 C6 1.445(6) . ?
C6 N16 1.327(5) . ?
C7 C8 1.518(6) . ?
C7 H12 0.9800 . ?
C7 H11 0.9800 . ?
C8 C17 1.375(5) . ?
C8 C9 1.379(6) . ?
C9 C10 1.393(6) . ?
C9 H16 0.9400 . ?
N16 N15 1.369(5) . ?
C10 C11 1.374(6) . ?
C10 H15 0.9400 . ?
N15 N14 1.286(5) . ?
C11 C18 1.368(6) . ?
C11 H2 0.9400 . ?
C12 H3 0.9700 . ?
C12 H22 0.9700 . ?
C12 H23 0.9700 . ?
C13 C21 1.402(6) . ?
C17 C18 1.390(6) . ?
C17 H13 0.9400 . ?
C18 H14 0.9400 . ?
C19 C20 1.425(6) . ?
C19 H20 0.9400 . ?
C20 C21 1.408(6) . ?
C22 H19 0.9700 . ?
C22 H17 0.9700 . ?
C22 H18 0.9700 . ?
C23 H21 0.9400 . ?

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
C13 O1 C12 117.4(3) . . ?
C2 O2 C1 115.1(3) . . ?
C2 O2 H7 108.5 . . ?
C1 O2 H7 108.5 . . ?
C2 O2 H6 108.5 . . ?
C1 O2 H6 108.5 . . ?
H7 O2 H6 107.5 . . ?
C21 O3 C22 119.1(3) . . ?
C4 N2 C5 108.9(4) . . ?
C4 N2 H8 126(3) . . ?
C5 N2 H8 125(3) . . ?
C6 N3 N14 107.8(3) . . ?
C6 N3 C7 131.7(4) . . ?
N14 N3 C7 120.5(4) . . ?
O2 C1 H5 109.5 . . ?
O2 C1 H4 109.5 . . ?
H5 C1 H4 109.5 . . ?
O2 C1 H1 109.5 . . ?
H5 C1 H1 109.5 . . ?
H4 C1 H1 109.5 . . ?
O2 C2 C3 118.8(4) . . ?
O2 C2 C13 118.1(4) . . ?
C3 C2 C13 123.1(4) . . ?
C2 C3 C4 115.7(4) . . ?
C2 C3 C23 123.9(4) . . ?
C4 C3 C23 120.2(4) . . ?
N2 C4 C20 107.6(4) . . ?
N2 C4 C3 128.5(4) . . ?
C20 C4 C3 123.7(4) . . ?
C19 C5 N2 109.0(4) . . ?
C19 C5 C6 132.7(4) . . ?
N2 C5 C6 118.3(4) . . ?
N16 C6 N3 108.8(4) . . ?
N16 C6 C5 124.5(4) . . ?
N3 C6 C5 126.7(4) . . ?
N3 C7 C8 112.5(3) . . ?
N3 C7 H12 109.1 . . ?
C8 C7 H12 109.1 . . ?
N3 C7 H11 109.1 . . ?
C8 C7 H11 109.1 . . ?
H12 C7 H11 107.8 . . ?
C17 C8 C9 118.8(4) . . ?
C17 C8 C7 121.2(4) . . ?
C9 C8 C7 119.9(4) . . ?
C8 C9 C10 121.0(4) . . ?
C8 C9 H16 119.5 . . ?
C10 C9 H16 119.5 . . ?
C6 N16 N15 105.5(3) . . ?
C11 C10 C9 119.5(5) . . ?
C11 C10 H15 120.3 . . ?
C9 C10 H15 120.3 . . ?
N14 N15 N16 110.7(4) . . ?
C18 C11 C10 119.8(4) . . ?
C18 C11 H2 120.1 . . ?
C10 C11 H2 120.1 . . ?
O1 C12 H3 109.5 . . ?
O1 C12 H22 109.5 . . ?
H3 C12 H22 109.5 . . ?
O1 C12 H23 109.5 . . ?
H3 C12 H23 109.5 . . ?
H22 C12 H23 109.5 . . ?
O1 C13 C2 121.3(4) . . ?
O1 C13 C21 118.8(4) . . ?
C2 C13 C21 119.7(4) . . ?
N15 N14 N3 107.2(4) . . ?
C8 C17 C18 120.1(4) . . ?
C8 C17 H13 119.9 . . ?
C18 C17 H13 119.9 . . ?
C11 C18 C17 120.8(4) . . ?
C11 C18 H14 119.6 . . ?
C17 C18 H14 119.6 . . ?
C5 C19 C20 107.1(4) . . ?
C5 C19 H20 126.5 . . ?
C20 C19 H20 126.5 . . ?
C4 C20 C21 118.3(4) . . ?
C4 C20 C19 107.3(4) . . ?
C21 C20 C19 134.2(4) . . ?
O3 C21 C13 116.8(4) . . ?
O3 C21 C20 123.6(4) . . ?
C13 C21 C20 119.5(4) . . ?
O3 C22 H19 109.5 . . ?
O3 C22 H17 109.5 . . ?
H19 C22 H17 109.5 . . ?
O3 C22 H18 109.5 . . ?
H19 C22 H18 109.5 . . ?
H17 C22 H18 109.5 . . ?
O4 C23 C3 124.3(5) . . ?
O4 C23 H21 117.9 . . ?
C3 C23 H21 117.9 . . ?

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
C1 O2 C2 C3 -107.0(4) . . . . ?
C1 O2 C2 C13 73.0(5) . . . . ?
O2 C2 C3 C4 177.8(3) . . . . ?
C13 C2 C3 C4 -2.2(6) . . . . ?
O2 C2 C3 C23 2.2(6) . . . . ?
C13 C2 C3 C23 -177.8(4) . . . . ?
C5 N2 C4 C20 -0.6(4) . . . . ?
C5 N2 C4 C3 175.3(4) . . . . ?
C2 C3 C4 N2 -173.0(4) . . . . ?
C23 C3 C4 N2 2.7(6) . . . . ?
C2 C3 C4 C20 2.3(6) . . . . ?
C23 C3 C4 C20 178.1(4) . . . . ?
C4 N2 C5 C19 0.9(4) . . . . ?
C4 N2 C5 C6 -177.2(3) . . . . ?
N14 N3 C6 N16 -0.6(4) . . . . ?
C7 N3 C6 N16 -178.9(3) . . . . ?
N14 N3 C6 C5 -179.8(4) . . . . ?
C7 N3 C6 C5 1.9(6) . . . . ?
C19 C5 C6 N16 176.5(4) . . . . ?
N2 C5 C6 N16 -5.9(6) . . . . ?
C19 C5 C6 N3 -4.3(7) . . . . ?
N2 C5 C6 N3 173.2(3) . . . . ?
C6 N3 C7 C8 79.7(5) . . . . ?
N14 N3 C7 C8 -98.4(4) . . . . ?
N3 C7 C8 C17 32.3(5) . . . . ?
N3 C7 C8 C9 -150.7(4) . . . . ?
C17 C8 C9 C10 2.2(6) . . . . ?
C7 C8 C9 C10 -174.9(4) . . . . ?
N3 C6 N16 N15 0.7(4) . . . . ?
C5 C6 N16 N15 179.9(4) . . . . ?
C8 C9 C10 C11 -1.2(6) . . . . ?
C6 N16 N15 N14 -0.5(4) . . . . ?
C9 C10 C11 C18 0.2(6) . . . . ?
C12 O1 C13 C2 78.1(5) . . . . ?
C12 O1 C13 C21 -106.7(4) . . . . ?
O2 C2 C13 O1 -4.9(5) . . . . ?
C3 C2 C13 O1 175.1(4) . . . . ?
O2 C2 C13 C21 179.9(3) . . . . ?
C3 C2 C13 C21 0.0(6) . . . . ?
N16 N15 N14 N3 0.2(4) . . . . ?
C6 N3 N14 N15 0.2(4) . . . . ?
C7 N3 N14 N15 178.8(3) . . . . ?
C9 C8 C17 C18 -2.1(6) . . . . ?
C7 C8 C17 C18 174.9(4) . . . . ?
C10 C11 C18 C17 -0.1(7) . . . . ?
C8 C17 C18 C11 1.1(6) . . . . ?
N2 C5 C19 C20 -0.8(4) . . . . ?
C6 C5 C19 C20 176.9(4) . . . . ?
N2 C4 C20 C21 176.1(3) . . . . ?
C3 C4 C20 C21 -0.1(6) . . . . ?
N2 C4 C20 C19 0.1(4) . . . . ?
C3 C4 C20 C19 -176.1(4) . . . . ?
C5 C19 C20 C4 0.5(4) . . . . ?
C5 C19 C20 C21 -174.6(4) . . . . ?
C22 O3 C21 C13 137.3(4) . . . . ?
C22 O3 C21 C20 -46.9(6) . . . . ?
O1 C13 C21 O3 3.0(5) . . . . ?
C2 C13 C21 O3 178.3(3) . . . . ?
O1 C13 C21 C20 -172.9(3) . . . . ?
C2 C13 C21 C20 2.4(6) . . . . ?
C4 C20 C21 O3 -177.9(3) . . . . ?
C19 C20 C21 O3 -3.3(7) . . . . ?
C4 C20 C21 C13 -2.3(6) . . . . ?
C19 C20 C21 C13 172.4(4) . . . . ?
C2 C3 C23 O4 174.7(4) . . . . ?
C4 C3 C23 O4 -0.7(6) . . . . ?

_refine_diff_density_max         0.212
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.058

