# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_fdel_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 1961450'
loop_
_audit_author_name
_audit_author_address
'Dr. Sunanda Chatterjee'
;Indian Institute of Technology Guwahati
India
;
_audit_update_record             
;
2019-10-25 deposited with the CCDC.	2020-01-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H26 N2 O5'
_chemical_compound_source        synthesis
_exptl_crystal_recrystallization_method 'methanol and water'
_chemical_melting_point          ?

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_diffrn_ambient_temperature      293(2)
_chemical_formula_weight         398.45

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

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

_cell_length_a                   27.13(2)
_cell_length_b                   5.227(4)
_cell_length_c                   15.424(12)
_cell_angle_alpha                90
_cell_angle_beta                 105.46(4)
_cell_angle_gamma                90
_cell_volume                     2108(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1099
_cell_measurement_theta_min      1.370
_cell_measurement_theta_max      23.997
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_F_000             848
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.089
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25966
_diffrn_reflns_av_unetI/netI     0.2788
_diffrn_reflns_av_R_equivalents  0.1132
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.370
_diffrn_reflns_theta_max         23.997
_diffrn_reflns_theta_full        23.997
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3287
_reflns_number_gt                1099
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.775
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -10(7)
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_h-m   ?
_symmetry_int_tables_number      ?
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3287
_refine_ls_number_parameters     267
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.2754
_refine_ls_R_factor_gt           0.1036
_refine_ls_wR_factor_ref         0.3383
_refine_ls_wR_factor_gt          0.2240
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_restrained_S_all      0.996
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001

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 0.1162(5) -0.007(3) 0.4647(10) 0.122(5) Uani 1 1 d . . . . .
O2 O 0.1628(4) 0.327(3) 0.5217(9) 0.106(4) Uani 1 1 d . . . . .
O3 O 0.2698(4) -0.338(3) 0.1831(8) 0.097(4) Uani 1 1 d . . . . .
O4 O 0.3889(4) 0.312(2) 0.2031(8) 0.090(4) Uani 1 1 d . . . . .
O5 O 0.4485(4) 0.007(2) 0.2650(7) 0.081(3) Uani 1 1 d . . . . .
N1 N 0.2699(5) 0.087(3) 0.2098(9) 0.080(4) Uani 1 1 d . . . . .
H1 H 0.2801 0.2324 0.1957 0.096 Uiso 1 1 d R U . . .
N2 N 0.3737(5) -0.114(3) 0.1771(8) 0.071(4) Uani 1 1 d . . . . .
H2 H 0.3861 -0.2661 0.1875 0.085 Uiso 1 1 d R U . . .
C1 C 0.1331(6) 0.359(5) 0.5857(11) 0.112(7) Uani 1 1 d . . . . .
H1A H 0.0987 0.3015 0.5595 0.168 Uiso 1 1 calc R U . . .
H1B H 0.1327 0.5362 0.6017 0.168 Uiso 1 1 calc R U . . .
H1C H 0.1481 0.2599 0.6386 0.168 Uiso 1 1 calc R U . . .
C00Z C 0.3132(5) -0.268(3) 0.0363(10) 0.076(5) Uani 1 1 d . . . . .
H00A H 0.3132 -0.4412 0.0586 0.091 Uiso 1 1 calc R U . . .
H00B H 0.2796 -0.2342 -0.0035 0.091 Uiso 1 1 calc R U . . .
C2 C 0.1500(7) 0.133(5) 0.4641(13) 0.089(6) Uani 1 1 d . . . . .
C3 C 0.1816(6) 0.128(4) 0.3983(12) 0.078(5) Uani 1 1 d . . . . .
C4 C 0.2200(6) 0.301(4) 0.3981(11) 0.086(5) Uani 1 1 d . . . . .
H4 H 0.2266 0.4314 0.4406 0.103 Uiso 1 1 calc R U . . .
C5 C 0.2485(6) 0.287(4) 0.3379(12) 0.091(6) Uani 1 1 d . . . . .
H5 H 0.2736 0.4091 0.3388 0.109 Uiso 1 1 calc R U . . .
C6 C 0.2403(5) 0.090(4) 0.2751(11) 0.072(5) Uani 1 1 d . . . . .
C7 C 0.2031(6) -0.077(4) 0.2736(12) 0.095(6) Uani 1 1 d . . . . .
H7 H 0.1966 -0.2054 0.2302 0.114 Uiso 1 1 calc R U . . .
C8 C 0.1735(6) -0.067(4) 0.3352(14) 0.107(7) Uani 1 1 d . . . . .
H8 H 0.1486 -0.1899 0.3337 0.128 Uiso 1 1 calc R U . . .
C9 C 0.2841(6) -0.119(4) 0.1731(11) 0.072(4) Uani 1 1 d . . . . .
C10 C 0.3229(5) -0.079(3) 0.1174(10) 0.070(5) Uani 1 1 d . . . . .
H10 H 0.3199 0.0969 0.0944 0.084 Uiso 1 1 calc R U . . .
C11 C 0.3528(6) -0.246(4) -0.0170(11) 0.077(5) Uani 1 1 d . . . . .
C12 C 0.3913(8) -0.426(5) -0.0034(13) 0.118(7) Uani 1 1 d . . . . .
H12 H 0.3926 -0.5548 0.0387 0.142 Uiso 1 1 calc R U . . .
C13 C 0.4279(9) -0.421(6) -0.0500(16) 0.148(10) Uani 1 1 d . . . . .
H13 H 0.4528 -0.5475 -0.0410 0.178 Uiso 1 1 calc R U . . .
C14 C 0.4272(8) -0.228(5) -0.1098(16) 0.117(8) Uani 1 1 d . . . . .
H14 H 0.4525 -0.2165 -0.1401 0.141 Uiso 1 1 calc R U . . .
C15 C 0.3903(9) -0.058(5) -0.1239(15) 0.133(8) Uani 1 1 d . . . . .
H15 H 0.3897 0.0713 -0.1655 0.159 Uiso 1 1 calc R U . . .
C16 C 0.3514(7) -0.063(5) -0.0787(14) 0.120(8) Uani 1 1 d . . . . .
H16 H 0.3253 0.0575 -0.0914 0.144 Uiso 1 1 calc R U . . .
C17 C 0.4021(7) 0.085(4) 0.2135(11) 0.073(5) Uani 1 1 d . . . . .
C18 C 0.4890(6) 0.190(4) 0.3075(11) 0.082(5) Uani 1 1 d . . . . .
C19 C 0.4712(6) 0.363(4) 0.3742(11) 0.104(6) Uani 1 1 d . . . . .
H19A H 0.4469 0.4856 0.3414 0.156 Uiso 1 1 calc R U . . .
H19B H 0.5001 0.4512 0.4117 0.156 Uiso 1 1 calc R U . . .
H19C H 0.4554 0.2604 0.4110 0.156 Uiso 1 1 calc R U . . .
C20 C 0.5317(6) 0.018(4) 0.3584(13) 0.121(7) Uani 1 1 d . . . . .
H20A H 0.5210 -0.0712 0.4046 0.181 Uiso 1 1 calc R U . . .
H20B H 0.5613 0.1198 0.3852 0.181 Uiso 1 1 calc R U . . .
H20C H 0.5399 -0.1032 0.3177 0.181 Uiso 1 1 calc R U . . .
C21 C 0.5043(6) 0.344(4) 0.2343(11) 0.100(6) Uani 1 1 d . . . . .
H21A H 0.5062 0.2319 0.1859 0.150 Uiso 1 1 calc R U . . .
H21B H 0.5371 0.4216 0.2592 0.150 Uiso 1 1 calc R U . . .
H21C H 0.4793 0.4747 0.2120 0.150 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 C2 1.17(2) . ?
O2 C2 1.33(2) . ?
O2 C1 1.440(17) . ?
O3 C9 1.23(2) . ?
O4 C17 1.24(2) . ?
O5 C17 1.358(18) . ?
O5 C18 1.470(19) . ?
N1 C9 1.32(2) . ?
N1 C6 1.445(19) . ?
N1 H1 0.8597 . ?
N2 C17 1.33(2) . ?
N2 C10 1.451(16) . ?
N2 H2 0.8600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C00Z C11 1.52(2) . ?
C00Z C10 1.559(19) . ?
C00Z H00A 0.9700 . ?
C00Z H00B 0.9700 . ?
C2 C3 1.49(2) . ?
C3 C4 1.38(2) . ?
C3 C8 1.38(2) . ?
C4 C5 1.36(2) . ?
C4 H4 0.9300 . ?
C5 C6 1.39(2) . ?
C5 H5 0.9300 . ?
C6 C7 1.33(2) . ?
C7 C8 1.40(2) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C10 1.540(19) . ?
C10 H10 0.9800 . ?
C11 C16 1.34(2) . ?
C11 C12 1.38(2) . ?
C12 C13 1.37(2) . ?
C12 H12 0.9300 . ?
C13 C14 1.36(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.31(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.41(2) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C18 C20 1.51(2) . ?
C18 C21 1.53(2) . ?
C18 C19 1.54(2) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 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
C2 O2 C1 116.8(15) . . ?
C17 O5 C18 122.1(14) . . ?
C9 N1 C6 126.2(15) . . ?
C9 N1 H1 117.5 . . ?
C6 N1 H1 116.2 . . ?
C17 N2 C10 121.0(14) . . ?
C17 N2 H2 119.4 . . ?
C10 N2 H2 119.5 . . ?
O2 C1 H1A 109.5 . . ?
O2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C11 C00Z C10 113.2(13) . . ?
C11 C00Z H00A 108.9 . . ?
C10 C00Z H00A 108.9 . . ?
C11 C00Z H00B 108.9 . . ?
C10 C00Z H00B 108.9 . . ?
H00A C00Z H00B 107.8 . . ?
O1 C2 O2 122.4(17) . . ?
O1 C2 C3 126(2) . . ?
O2 C2 C3 112(2) . . ?
C4 C3 C8 117.3(15) . . ?
C4 C3 C2 124.0(19) . . ?
C8 C3 C2 119(2) . . ?
C5 C4 C3 122.3(17) . . ?
C5 C4 H4 118.9 . . ?
C3 C4 H4 118.9 . . ?
C4 C5 C6 120.1(17) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C7 C6 C5 118.6(14) . . ?
C7 C6 N1 122.5(17) . . ?
C5 C6 N1 118.7(16) . . ?
C6 C7 C8 122.1(17) . . ?
C6 C7 H7 118.9 . . ?
C8 C7 H7 118.9 . . ?
C3 C8 C7 119.7(17) . . ?
C3 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
O3 C9 N1 124.3(15) . . ?
O3 C9 C10 118.8(17) . . ?
N1 C9 C10 116.8(18) . . ?
N2 C10 C9 107.6(11) . . ?
N2 C10 C00Z 111.0(12) . . ?
C9 C10 C00Z 111.5(13) . . ?
N2 C10 H10 108.9 . . ?
C9 C10 H10 108.9 . . ?
C00Z C10 H10 108.9 . . ?
C16 C11 C12 118.0(16) . . ?
C16 C11 C00Z 122.9(17) . . ?
C12 C11 C00Z 119.0(18) . . ?
C13 C12 C11 122(2) . . ?
C13 C12 H12 118.9 . . ?
C11 C12 H12 118.9 . . ?
C14 C13 C12 119(2) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C15 C14 C13 119(2) . . ?
C15 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
C14 C15 C16 123(2) . . ?
C14 C15 H15 118.6 . . ?
C16 C15 H15 118.6 . . ?
C11 C16 C15 118.7(19) . . ?
C11 C16 H16 120.6 . . ?
C15 C16 H16 120.6 . . ?
O4 C17 N2 125.5(17) . . ?
O4 C17 O5 123.6(19) . . ?
N2 C17 O5 110.9(18) . . ?
O5 C18 C20 102.9(15) . . ?
O5 C18 C21 109.3(13) . . ?
C20 C18 C21 111.9(14) . . ?
O5 C18 C19 110.5(12) . . ?
C20 C18 C19 109.6(14) . . ?
C21 C18 C19 112.2(16) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 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
C1 O2 C2 O1 0(3) . . . . ?
C1 O2 C2 C3 177.1(16) . . . . ?
O1 C2 C3 C4 178(2) . . . . ?
O2 C2 C3 C4 1(2) . . . . ?
O1 C2 C3 C8 -4(3) . . . . ?
O2 C2 C3 C8 178.5(15) . . . . ?
C8 C3 C4 C5 1(3) . . . . ?
C2 C3 C4 C5 178.9(17) . . . . ?
C3 C4 C5 C6 -2(3) . . . . ?
C4 C5 C6 C7 2(2) . . . . ?
C4 C5 C6 N1 177.6(16) . . . . ?
C9 N1 C6 C7 -36(2) . . . . ?
C9 N1 C6 C5 149.1(17) . . . . ?
C5 C6 C7 C8 -2(3) . . . . ?
N1 C6 C7 C8 -177.7(16) . . . . ?
C4 C3 C8 C7 -1(3) . . . . ?
C2 C3 C8 C7 -179.3(17) . . . . ?
C6 C7 C8 C3 2(3) . . . . ?
C6 N1 C9 O3 7(3) . . . . ?
C6 N1 C9 C10 -170.0(13) . . . . ?
C17 N2 C10 C9 -98.5(17) . . . . ?
C17 N2 C10 C00Z 139.3(14) . . . . ?
O3 C9 C10 N2 -85.5(18) . . . . ?
N1 C9 C10 N2 92.1(18) . . . . ?
O3 C9 C10 C00Z 36(2) . . . . ?
N1 C9 C10 C00Z -145.9(14) . . . . ?
C11 C00Z C10 N2 -56.2(18) . . . . ?
C11 C00Z C10 C9 -176.2(16) . . . . ?
C10 C00Z C11 C16 -80(2) . . . . ?
C10 C00Z C11 C12 101.4(19) . . . . ?
C16 C11 C12 C13 1(3) . . . . ?
C00Z C11 C12 C13 179(2) . . . . ?
C11 C12 C13 C14 2(4) . . . . ?
C12 C13 C14 C15 -3(4) . . . . ?
C13 C14 C15 C16 1(4) . . . . ?
C12 C11 C16 C15 -2(3) . . . . ?
C00Z C11 C16 C15 179.3(18) . . . . ?
C14 C15 C16 C11 2(4) . . . . ?
C10 N2 C17 O4 2(2) . . . . ?
C10 N2 C17 O5 -178.5(10) . . . . ?
C18 O5 C17 O4 -5(2) . . . . ?
C18 O5 C17 N2 175.1(13) . . . . ?
C17 O5 C18 C20 178.6(13) . . . . ?
C17 O5 C18 C21 -62.3(18) . . . . ?
C17 O5 C18 C19 61.7(18) . . . . ?

_refine_diff_density_max         0.215
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.062

####################################################################### 
# 
# 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_hdel_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1961451'
loop_
_audit_author_name
_audit_author_address
'Dr. Sunanda Chatterjee'
;Indian Institute of Technology Guwahati
India
;
_audit_update_record             
;
2019-10-25 deposited with the CCDC.	2020-01-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H28 N2 O5'
_chemical_compound_source        synthesis
_exptl_crystal_recrystallization_method 'methanol and water'
_chemical_melting_point          ?

_exptl_crystal_description       Needle
_exptl_crystal_colour            colorless
_diffrn_ambient_temperature      293(2)
_chemical_formula_weight         412.47

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'I 2'
_space_group_name_Hall           'I 2y'

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

_cell_length_a                   20.281(9)
_cell_length_b                   5.226(3)
_cell_length_c                   22.662(10)
_cell_angle_alpha                90
_cell_angle_beta                 105.39(5)
_cell_angle_gamma                90
_cell_volume                     2316(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1765
_cell_measurement_theta_min      3.14
_cell_measurement_theta_max      14.93
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_F_000             880
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.084
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_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            24804
_diffrn_reflns_av_unetI/netI     0.1613
_diffrn_reflns_av_R_equivalents  0.1693
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.571
_diffrn_reflns_theta_max         25.045
_diffrn_reflns_theta_full        25.045
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measured_fraction_theta_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_point_group_measured_fraction_full 0.972
_reflns_number_total             3987
_reflns_number_gt                1817
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.808
_reflns_Friedel_fraction_max     0.988
_reflns_Friedel_fraction_full    0.988

_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          
;
 Refined as a 2-component inversion twin.
;
_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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -1(4)
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_h-m   ?
_symmetry_int_tables_number      ?
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3987
_refine_ls_number_parameters     276
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1550
_refine_ls_R_factor_gt           0.0829
_refine_ls_wR_factor_ref         0.2285
_refine_ls_wR_factor_gt          0.1971
_refine_ls_goodness_of_fit_ref   0.919
_refine_ls_restrained_S_all      0.919
_refine_ls_shift/su_max          0.000
_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
O1 O 0.3489(4) 0.6325(11) 0.5621(3) 0.077(2) Uani 1 1 d . . . . .
O2 O 0.3922(4) 0.9487(15) 0.8698(3) 0.092(3) Uani 1 1 d . . . . .
O3 O 0.3256(3) 1.2934(13) 0.8488(3) 0.0721(18) Uani 1 1 d . . . . .
O4 O 0.2172(3) 1.2878(11) 0.4486(3) 0.0722(18) Uani 1 1 d . . . . .
O5 O 0.1354(3) 0.9807(10) 0.4243(3) 0.0610(16) Uani 1 1 d . . . . .
N1 N 0.3355(3) 1.0606(12) 0.5768(3) 0.0527(18) Uani 1 1 d . . . . .
H1 H 0.3293 1.2066 0.5587 0.063 Uiso 1 1 d R U . . .
N2 N 0.2430(3) 0.8699(12) 0.4496(3) 0.0527(17) Uani 1 1 d . . . . .
H2 H 0.2263 0.7187 0.4413 0.063 Uiso 1 1 d R U . . .
C1 C 0.3786(5) 0.6030(19) 0.3382(5) 0.072(3) Uani 1 1 d . . . . .
C2 C 0.4495(5) 0.569(2) 0.3560(5) 0.082(3) Uani 1 1 d . . . . .
H2A H 0.4768 0.6622 0.3882 0.098 Uiso 1 1 calc R U . . .
C3 C 0.4782(6) 0.391(2) 0.3244(6) 0.094(4) Uani 1 1 d . . . . .
H3A H 0.5254 0.3710 0.3338 0.113 Uiso 1 1 calc R U . . .
C4 C 0.4366(8) 0.248(2) 0.2796(6) 0.096(4) Uani 1 1 d . . . . .
H4A H 0.4559 0.1233 0.2600 0.115 Uiso 1 1 calc R U . . .
C5 C 0.3708(7) 0.280(3) 0.2634(5) 0.094(4) Uani 1 1 d . . . . .
H5 H 0.3444 0.1805 0.2317 0.113 Uiso 1 1 calc R U . . .
C6 C 0.3389(6) 0.456(2) 0.2918(5) 0.081(3) Uani 1 1 d . . . . .
H6 H 0.2917 0.4760 0.2797 0.098 Uiso 1 1 calc R U . . .
C7 C 0.3447(5) 0.794(2) 0.3714(4) 0.075(3) Uani 1 1 d . . . . .
H7A H 0.2961 0.8020 0.3513 0.090 Uiso 1 1 calc R U . . .
H7B H 0.3639 0.9628 0.3692 0.090 Uiso 1 1 calc R U . . .
C8 C 0.3552(5) 0.7183(16) 0.4388(4) 0.059(2) Uani 1 1 d . . . . .
H8A H 0.4037 0.7214 0.4594 0.071 Uiso 1 1 calc R U . . .
H8B H 0.3389 0.5448 0.4409 0.071 Uiso 1 1 calc R U . . .
C9 C 0.3170(4) 0.9001(15) 0.4724(4) 0.051(2) Uani 1 1 d . . . . .
H9 H 0.3290 1.0770 0.4653 0.061 Uiso 1 1 calc R U . . .
C10 C 0.3363(4) 0.8505(17) 0.5408(4) 0.053(2) Uani 1 1 d . . . . .
C11 C 0.3427(4) 1.0597(14) 0.6410(4) 0.050(2) Uani 1 1 d . . . . .
C12 C 0.3099(5) 1.2607(16) 0.6639(4) 0.062(2) Uani 1 1 d . . . . .
H12 H 0.2841 1.3817 0.6376 0.075 Uiso 1 1 calc R U . . .
C13 C 0.3171(5) 1.2740(17) 0.7261(4) 0.062(2) Uani 1 1 d . . . . .
H13 H 0.2974 1.4100 0.7417 0.074 Uiso 1 1 calc R U . . .
C14 C 0.3528(4) 1.0896(16) 0.7657(4) 0.051(2) Uani 1 1 d . . . . .
C15 C 0.3849(5) 0.9001(17) 0.7422(4) 0.068(3) Uani 1 1 d . . . . .
H15 H 0.4111 0.7798 0.7685 0.081 Uiso 1 1 calc R U . . .
C16 C 0.3795(5) 0.8833(17) 0.6812(4) 0.060(2) Uani 1 1 d . . . . .
H16 H 0.4012 0.7502 0.6666 0.072 Uiso 1 1 calc R U . . .
C17 C 0.3588(5) 1.1026(19) 0.8321(4) 0.060(2) Uani 1 1 d . . . . .
C18 C 0.3338(5) 1.318(2) 0.9149(4) 0.081(3) Uani 1 1 d . . . . .
H18A H 0.3067 1.1905 0.9279 0.121 Uiso 1 1 calc R U . . .
H18B H 0.3189 1.4852 0.9236 0.121 Uiso 1 1 calc R U . . .
H18C H 0.3810 1.2957 0.9363 0.121 Uiso 1 1 calc R U . . .
C19 C 0.1992(4) 1.0659(17) 0.4418(4) 0.0499(19) Uani 1 1 d . . . . .
C20 C 0.0754(4) 1.1592(16) 0.4063(4) 0.059(2) Uani 1 1 d . . . . .
C21 C 0.0736(5) 1.334(2) 0.4607(4) 0.077(3) Uani 1 1 d . . . . .
H21A H 0.0710 1.2315 0.4951 0.116 Uiso 1 1 calc R U . . .
H21B H 0.0343 1.4444 0.4493 0.116 Uiso 1 1 calc R U . . .
H21C H 0.1144 1.4366 0.4716 0.116 Uiso 1 1 calc R U . . .
C22 C 0.0795(5) 1.320(2) 0.3524(4) 0.073(3) Uani 1 1 d . . . . .
H22A H 0.1217 1.4138 0.3623 0.110 Uiso 1 1 calc R U . . .
H22B H 0.0418 1.4371 0.3425 0.110 Uiso 1 1 calc R U . . .
H22C H 0.0777 1.2108 0.3179 0.110 Uiso 1 1 calc R U . . .
C23 C 0.0161(5) 0.9802(19) 0.3902(6) 0.094(4) Uani 1 1 d . . . . .
H23A H 0.0171 0.8861 0.3540 0.141 Uiso 1 1 calc R U . . .
H23B H -0.0257 1.0758 0.3827 0.141 Uiso 1 1 calc R U . . .
H23C H 0.0188 0.8632 0.4234 0.141 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 C10 1.237(10) . ?
O2 C17 1.237(11) . ?
O3 C17 1.314(11) . ?
O3 C18 1.468(10) . ?
O4 C19 1.213(10) . ?
O5 C19 1.327(10) . ?
O5 C20 1.502(10) . ?
N1 C10 1.370(10) . ?
N1 C11 1.424(10) . ?
N1 H1 0.8593 . ?
N2 C19 1.336(10) . ?
N2 C9 1.460(10) . ?
N2 H2 0.8607 . ?
C1 C6 1.376(15) . ?
C1 C2 1.399(13) . ?
C1 C7 1.519(13) . ?
C2 C3 1.390(15) . ?
C2 H2A 0.9300 . ?
C3 C4 1.360(17) . ?
C3 H3A 0.9300 . ?
C4 C5 1.297(15) . ?
C4 H4A 0.9300 . ?
C5 C6 1.381(16) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.539(13) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.547(11) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.518(12) . ?
C9 H9 0.9800 . ?
C11 C16 1.370(12) . ?
C11 C12 1.413(11) . ?
C12 C13 1.379(12) . ?
C12 H12 0.9300 . ?
C13 C14 1.384(11) . ?
C13 H13 0.9300 . ?
C14 C15 1.369(12) . ?
C14 C17 1.478(12) . ?
C15 C16 1.360(13) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C20 C23 1.490(13) . ?
C20 C22 1.503(12) . ?
C20 C21 1.544(13) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
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
C17 O3 C18 115.7(7) . . ?
C19 O5 C20 121.9(7) . . ?
C10 N1 C11 126.3(7) . . ?
C10 N1 H1 116.8 . . ?
C11 N1 H1 116.9 . . ?
C19 N2 C9 123.2(7) . . ?
C19 N2 H2 117.8 . . ?
C9 N2 H2 119.0 . . ?
C6 C1 C2 119.7(9) . . ?
C6 C1 C7 119.7(10) . . ?
C2 C1 C7 120.5(10) . . ?
C3 C2 C1 118.5(11) . . ?
C3 C2 H2A 120.8 . . ?
C1 C2 H2A 120.8 . . ?
C4 C3 C2 119.4(12) . . ?
C4 C3 H3A 120.3 . . ?
C2 C3 H3A 120.3 . . ?
C5 C4 C3 121.9(11) . . ?
C5 C4 H4A 119.1 . . ?
C3 C4 H4A 119.1 . . ?
C4 C5 C6 121.8(12) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C1 C6 C5 118.6(11) . . ?
C1 C6 H6 120.7 . . ?
C5 C6 H6 120.7 . . ?
C1 C7 C8 111.1(8) . . ?
C1 C7 H7A 109.4 . . ?
C8 C7 H7A 109.4 . . ?
C1 C7 H7B 109.4 . . ?
C8 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
C7 C8 C9 112.0(7) . . ?
C7 C8 H8A 109.2 . . ?
C9 C8 H8A 109.2 . . ?
C7 C8 H8B 109.2 . . ?
C9 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
N2 C9 C10 107.7(6) . . ?
N2 C9 C8 111.2(7) . . ?
C10 C9 C8 111.7(7) . . ?
N2 C9 H9 108.7 . . ?
C10 C9 H9 108.7 . . ?
C8 C9 H9 108.7 . . ?
O1 C10 N1 122.7(7) . . ?
O1 C10 C9 121.7(7) . . ?
N1 C10 C9 115.5(7) . . ?
C16 C11 C12 118.9(8) . . ?
C16 C11 N1 124.8(7) . . ?
C12 C11 N1 116.3(8) . . ?
C13 C12 C11 118.7(8) . . ?
C13 C12 H12 120.6 . . ?
C11 C12 H12 120.6 . . ?
C12 C13 C14 121.5(8) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 H13 119.2 . . ?
C15 C14 C13 118.2(7) . . ?
C15 C14 C17 120.7(8) . . ?
C13 C14 C17 121.1(8) . . ?
C16 C15 C14 121.6(8) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C15 C16 C11 121.0(8) . . ?
C15 C16 H16 119.5 . . ?
C11 C16 H16 119.5 . . ?
O2 C17 O3 121.5(8) . . ?
O2 C17 C14 123.7(8) . . ?
O3 C17 C14 114.7(8) . . ?
O3 C18 H18A 109.5 . . ?
O3 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O3 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O4 C19 O5 126.5(8) . . ?
O4 C19 N2 123.4(8) . . ?
O5 C19 N2 110.1(8) . . ?
C23 C20 O5 102.7(7) . . ?
C23 C20 C22 111.5(9) . . ?
O5 C20 C22 110.6(7) . . ?
C23 C20 C21 112.4(8) . . ?
O5 C20 C21 109.9(7) . . ?
C22 C20 C21 109.7(7) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 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
C6 C1 C2 C3 2.1(15) . . . . ?
C7 C1 C2 C3 179.9(10) . . . . ?
C1 C2 C3 C4 -3.4(16) . . . . ?
C2 C3 C4 C5 3.3(18) . . . . ?
C3 C4 C5 C6 -1.8(19) . . . . ?
C2 C1 C6 C5 -0.6(15) . . . . ?
C7 C1 C6 C5 -178.4(10) . . . . ?
C4 C5 C6 C1 0.4(18) . . . . ?
C6 C1 C7 C8 114.6(11) . . . . ?
C2 C1 C7 C8 -63.2(11) . . . . ?
C1 C7 C8 C9 -176.1(8) . . . . ?
C19 N2 C9 C10 95.9(8) . . . . ?
C19 N2 C9 C8 -141.4(7) . . . . ?
C7 C8 C9 N2 68.5(9) . . . . ?
C7 C8 C9 C10 -171.1(7) . . . . ?
C11 N1 C10 O1 -5.9(12) . . . . ?
C11 N1 C10 C9 171.1(7) . . . . ?
N2 C9 C10 O1 87.6(9) . . . . ?
C8 C9 C10 O1 -34.9(11) . . . . ?
N2 C9 C10 N1 -89.5(8) . . . . ?
C8 C9 C10 N1 148.0(7) . . . . ?
C10 N1 C11 C16 30.2(12) . . . . ?
C10 N1 C11 C12 -151.1(8) . . . . ?
C16 C11 C12 C13 0.9(12) . . . . ?
N1 C11 C12 C13 -177.9(8) . . . . ?
C11 C12 C13 C14 -2.9(12) . . . . ?
C12 C13 C14 C15 4.0(13) . . . . ?
C12 C13 C14 C17 -178.6(8) . . . . ?
C13 C14 C15 C16 -3.2(14) . . . . ?
C17 C14 C15 C16 179.4(9) . . . . ?
C14 C15 C16 C11 1.3(14) . . . . ?
C12 C11 C16 C15 -0.1(13) . . . . ?
N1 C11 C16 C15 178.5(8) . . . . ?
C18 O3 C17 O2 3.0(13) . . . . ?
C18 O3 C17 C14 -176.8(8) . . . . ?
C15 C14 C17 O2 0.2(14) . . . . ?
C13 C14 C17 O2 -177.1(9) . . . . ?
C15 C14 C17 O3 180.0(8) . . . . ?
C13 C14 C17 O3 2.7(12) . . . . ?
C20 O5 C19 O4 4.0(13) . . . . ?
C20 O5 C19 N2 -174.1(7) . . . . ?
C9 N2 C19 O4 5.7(12) . . . . ?
C9 N2 C19 O5 -176.2(6) . . . . ?
C19 O5 C20 C23 179.6(8) . . . . ?
C19 O5 C20 C22 60.6(10) . . . . ?
C19 O5 C20 C21 -60.7(9) . . . . ?

_refine_diff_density_max         0.844
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.090

