# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_C27H28N2O5(5n)
_database_code_depnum_ccdc_archive 'CCDC 2168484'
loop_
_audit_author_name
_audit_author_address
'Prabhakara Rao Koya'
;VFSTR University
India
;
_audit_update_record             
;
2022-04-25 deposited with the CCDC.	2023-04-13 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         C27H28N2O5
_chemical_formula_sum            C27H28N2O5
_chemical_formula_weight         460.51

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           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   9.28689(16)
_cell_length_b                   5.36668(8)
_cell_length_c                   23.7254(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.0970(8)
_cell_angle_gamma                90
_cell_volume                     1180.74(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    8776
_cell_measurement_theta_min      2.196
_cell_measurement_theta_max      30.056

_exptl_crystal_description       NEEDLE
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_F_000             488
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    0.090
_shelx_estimated_absorpt_T_min   0.972
_shelx_estimated_absorpt_T_max   0.983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6708
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;

_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32089
_diffrn_reflns_av_unetI/netI     0.0565
_diffrn_reflns_av_R_equivalents  0.0604
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.196
_diffrn_reflns_theta_max         30.633
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             7239
_reflns_number_gt                4714
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.821
_reflns_Friedel_fraction_max     0.988
_reflns_Friedel_fraction_full    0.995

_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       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0572P)²+0.2524P] 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 1612 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.3(4)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         7239
_refine_ls_number_parameters     312
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0981
_refine_ls_R_factor_gt           0.0541
_refine_ls_wR_factor_ref         0.1486
_refine_ls_wR_factor_gt          0.1242
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_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
C1 C -0.0016(3) 0.6474(6) 0.09103(12) 0.0445(7) Uani 1 1 d . . . . .
C2 C 0.1061(4) 0.4758(6) 0.09794(13) 0.0543(8) Uani 1 1 d . . . . .
H2 H 0.110018 0.339616 0.073824 0.065 Uiso 1 1 calc R U . . .
C3 C 0.2097(3) 0.5082(6) 0.14170(12) 0.0504(8) Uani 1 1 d . . . . .
H3 H 0.282847 0.391068 0.147511 0.060 Uiso 1 1 calc R U . . .
C4 C 0.2049(3) 0.7139(5) 0.17673(11) 0.0372(6) Uani 1 1 d . . . . .
C5 C 0.0946(3) 0.8853(6) 0.16784(13) 0.0508(7) Uani 1 1 d . . . . .
H5 H 0.091154 1.024698 0.191017 0.061 Uiso 1 1 calc R U . . .
C6 C -0.0104(3) 0.8523(7) 0.12508(14) 0.0543(8) Uani 1 1 d . . . . .
H6 H -0.085241 0.966299 0.119529 0.065 Uiso 1 1 calc R U . . .
C7 C 0.3165(3) 0.7644(5) 0.22357(11) 0.0368(5) Uani 1 1 d . . . . .
C8 C 0.4910(3) 0.5835(5) 0.29401(11) 0.0388(6) Uani 1 1 d . . . . .
H8 H 0.480026 0.746101 0.312065 0.047 Uiso 1 1 calc R U . . .
C9 C 0.4562(3) 0.3833(6) 0.33701(11) 0.0440(6) Uani 1 1 d . . . . .
H9A H 0.358729 0.410456 0.348506 0.053 Uiso 1 1 calc R U . . .
H9B H 0.458035 0.222073 0.318586 0.053 Uiso 1 1 calc R U . . .
C10 C 0.5565(3) 0.3744(5) 0.38935(10) 0.0391(6) Uani 1 1 d . . . . .
C11 C 0.6550(4) 0.1864(6) 0.39874(13) 0.0502(7) Uani 1 1 d . . . . .
H11 H 0.663734 0.064398 0.371286 0.060 Uiso 1 1 calc R U . . .
C12 C 0.7421(4) 0.1733(6) 0.44820(13) 0.0501(7) Uani 1 1 d . . . . .
H12 H 0.808306 0.043994 0.452914 0.060 Uiso 1 1 calc R U . . .
C13 C 0.7321(3) 0.3487(5) 0.49051(10) 0.0356(5) Uani 1 1 d . . . . .
C14 C 0.6346(3) 0.5420(6) 0.48043(12) 0.0455(7) Uani 1 1 d . . . . .
H14 H 0.626833 0.665986 0.507494 0.055 Uiso 1 1 calc R U . . .
C15 C 0.5487(3) 0.5541(6) 0.43094(11) 0.0452(7) Uani 1 1 d . . . . .
H15 H 0.484420 0.685802 0.425522 0.054 Uiso 1 1 calc R U . . .
C16 C 0.8184(3) 0.3284(5) 0.54532(11) 0.0376(6) Uani 1 1 d . . . . .
C17 C 0.9235(5) 0.1544(8) 0.55448(17) 0.0853(15) Uani 1 1 d . . . . .
H17 H 0.944980 0.047193 0.525313 0.102 Uiso 1 1 calc R U . . .
C18 C 0.9995(6) 0.1328(10) 0.60621(19) 0.1018(18) Uani 1 1 d . . . . .
H18 H 1.071163 0.012324 0.610870 0.122 Uiso 1 1 calc R U . . .
C19 C 0.9717(4) 0.2820(7) 0.64957(14) 0.0627(9) Uani 1 1 d . . . . .
H19 H 1.022453 0.265249 0.684252 0.075 Uiso 1 1 calc R U . . .
C20 C 0.8696(5) 0.4550(10) 0.64177(16) 0.0908(16) Uani 1 1 d . . . . .
H20 H 0.848757 0.560807 0.671283 0.109 Uiso 1 1 calc R U . . .
C21 C 0.7940(5) 0.4785(9) 0.58985(16) 0.0839(14) Uani 1 1 d . . . . .
H21 H 0.723949 0.601826 0.585451 0.101 Uiso 1 1 calc R U . . .
C22 C 0.6431(3) 0.5697(6) 0.27354(12) 0.0432(6) Uani 1 1 d . . . . .
H22A H 0.710697 0.572238 0.306157 0.052 Uiso 1 1 calc R U . . .
H22B H 0.660395 0.717714 0.251435 0.052 Uiso 1 1 calc R U . . .
C23 C 0.6747(3) 0.3403(6) 0.23786(12) 0.0467(7) Uani 1 1 d . . . . .
H23 H 0.612866 0.203021 0.249149 0.056 Uiso 1 1 calc R U . . .
C24 C 0.6450(4) 0.3898(7) 0.17554(13) 0.0541(8) Uani 1 1 d . . . . .
C25 C 0.5531(5) 0.2249(8) 0.08851(14) 0.0714(10) Uani 1 1 d . . . . .
H25A H 0.645829 0.217967 0.071597 0.086 Uiso 1 1 calc R U . . .
H25B H 0.506497 0.380692 0.077653 0.086 Uiso 1 1 calc R U . . .
C26 C 0.4627(5) 0.0127(9) 0.06910(17) 0.0814(12) Uani 1 1 d . . . . .
H26A H 0.370460 0.023602 0.085327 0.122 Uiso 1 1 calc R U . . .
H26B H 0.509009 -0.140345 0.080630 0.122 Uiso 1 1 calc R U . . .
H26C H 0.449826 0.016647 0.028685 0.122 Uiso 1 1 calc R U . . .
C27 C 0.8321(4) 0.2594(10) 0.24629(19) 0.0868(14) Uani 1 1 d . . . . .
H27A H 0.847272 0.110864 0.224856 0.130 Uiso 1 1 calc R U . . .
H27B H 0.854375 0.226827 0.285589 0.130 Uiso 1 1 calc R U . . .
H27C H 0.893577 0.389624 0.233738 0.130 Uiso 1 1 calc R U . . .
N1 N -0.1112(3) 0.6135(6) 0.04431(11) 0.0577(7) Uani 1 1 d . . . . .
N2 N 0.3826(3) 0.5672(5) 0.24675(10) 0.0416(5) Uani 1 1 d . . . . .
H2N H 0.361(4) 0.426(7) 0.2356(15) 0.062 Uiso 1 1 d . U . . .
O1 O -0.1134(3) 0.4174(7) 0.01906(12) 0.0882(10) Uani 1 1 d . . . . .
O2 O -0.1954(3) 0.7836(6) 0.03364(11) 0.0767(8) Uani 1 1 d . . . . .
O3 O 0.3419(2) 0.9806(4) 0.23887(9) 0.0500(5) Uani 1 1 d . . . . .
O4 O 0.5726(3) 0.2092(5) 0.14943(9) 0.0646(7) Uani 1 1 d . . . . .
O5 O 0.6856(4) 0.5721(7) 0.15168(12) 0.1034(12) Uani 1 1 d . . . . .


_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
C1 C2 1.363(4) . ?
C1 C6 1.369(5) . ?
C1 N1 1.475(4) . ?
C2 C3 1.388(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.384(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.385(4) . ?
C4 C7 1.502(3) . ?
C5 C6 1.380(4) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 O3 1.234(3) . ?
C7 N2 1.328(4) . ?
C8 N2 1.469(3) . ?
C8 C22 1.520(4) . ?
C8 C9 1.528(4) . ?
C8 H8 0.9800 . ?
C9 C10 1.513(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.372(4) . ?
C10 C15 1.384(4) . ?
C11 C12 1.390(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.383(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.390(4) . ?
C13 C16 1.494(3) . ?
C14 C15 1.385(4) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C21 1.357(4) . ?
C16 C17 1.359(5) . ?
C17 C18 1.387(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.340(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.333(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.390(5) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C23 1.531(4) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.513(4) . ?
C23 C27 1.528(5) . ?
C23 H23 0.9800 . ?
C24 O5 1.201(4) . ?
C24 O4 1.316(4) . ?
C25 O4 1.449(4) . ?
C25 C26 1.474(6) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
N1 O1 1.211(4) . ?
N1 O2 1.219(4) . ?
N2 H2N 0.82(4) . ?

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 C1 C6 122.6(3) . . ?
C2 C1 N1 118.6(3) . . ?
C6 C1 N1 118.8(3) . . ?
C1 C2 C3 118.7(3) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 H2 120.7 . . ?
C4 C3 C2 120.4(3) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 119.1(2) . . ?
C3 C4 C7 123.0(2) . . ?
C5 C4 C7 117.9(2) . . ?
C6 C5 C4 121.0(3) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C1 C6 C5 118.3(3) . . ?
C1 C6 H6 120.8 . . ?
C5 C6 H6 120.8 . . ?
O3 C7 N2 123.4(2) . . ?
O3 C7 C4 120.0(2) . . ?
N2 C7 C4 116.6(2) . . ?
N2 C8 C22 111.3(2) . . ?
N2 C8 C9 107.9(2) . . ?
C22 C8 C9 114.4(2) . . ?
N2 C8 H8 107.7 . . ?
C22 C8 H8 107.7 . . ?
C9 C8 H8 107.7 . . ?
C10 C9 C8 115.3(2) . . ?
C10 C9 H9A 108.5 . . ?
C8 C9 H9A 108.5 . . ?
C10 C9 H9B 108.5 . . ?
C8 C9 H9B 108.5 . . ?
H9A C9 H9B 107.5 . . ?
C11 C10 C15 117.2(2) . . ?
C11 C10 C9 122.2(3) . . ?
C15 C10 C9 120.7(3) . . ?
C10 C11 C12 121.8(3) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 H11 119.1 . . ?
C13 C12 C11 121.3(3) . . ?
C13 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
C12 C13 C14 116.9(2) . . ?
C12 C13 C16 121.9(2) . . ?
C14 C13 C16 121.2(2) . . ?
C15 C14 C13 121.4(3) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C10 C15 C14 121.5(3) . . ?
C10 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C21 C16 C17 115.6(3) . . ?
C21 C16 C13 122.0(2) . . ?
C17 C16 C13 122.4(3) . . ?
C16 C17 C18 121.7(3) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 H17 119.1 . . ?
C19 C18 C17 121.3(4) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C20 C19 C18 118.3(3) . . ?
C20 C19 H19 120.8 . . ?
C18 C19 H19 120.8 . . ?
C19 C20 C21 120.5(3) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C16 C21 C20 122.6(3) . . ?
C16 C21 H21 118.7 . . ?
C20 C21 H21 118.7 . . ?
C8 C22 C23 115.1(2) . . ?
C8 C22 H22A 108.5 . . ?
C23 C22 H22A 108.5 . . ?
C8 C22 H22B 108.5 . . ?
C23 C22 H22B 108.5 . . ?
H22A C22 H22B 107.5 . . ?
C24 C23 C27 107.5(3) . . ?
C24 C23 C22 111.6(3) . . ?
C27 C23 C22 111.5(3) . . ?
C24 C23 H23 108.7 . . ?
C27 C23 H23 108.7 . . ?
C22 C23 H23 108.7 . . ?
O5 C24 O4 122.9(3) . . ?
O5 C24 C23 124.0(3) . . ?
O4 C24 C23 113.1(3) . . ?
O4 C25 C26 107.8(3) . . ?
O4 C25 H25A 110.2 . . ?
C26 C25 H25A 110.2 . . ?
O4 C25 H25B 110.2 . . ?
C26 C25 H25B 110.2 . . ?
H25A C25 H25B 108.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O1 N1 O2 123.7(3) . . ?
O1 N1 C1 118.1(3) . . ?
O2 N1 C1 118.2(3) . . ?
C7 N2 C8 123.5(2) . . ?
C7 N2 H2N 120(2) . . ?
C8 N2 H2N 116(2) . . ?
C24 O4 C25 117.4(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
C6 C1 C2 C3 0.9(5) . . . . ?
N1 C1 C2 C3 179.6(3) . . . . ?
C1 C2 C3 C4 -1.3(5) . . . . ?
C2 C3 C4 C5 0.6(5) . . . . ?
C2 C3 C4 C7 -177.9(3) . . . . ?
C3 C4 C5 C6 0.6(5) . . . . ?
C7 C4 C5 C6 179.1(3) . . . . ?
C2 C1 C6 C5 0.2(5) . . . . ?
N1 C1 C6 C5 -178.5(3) . . . . ?
C4 C5 C6 C1 -1.0(5) . . . . ?
C3 C4 C7 O3 152.1(3) . . . . ?
C5 C4 C7 O3 -26.4(4) . . . . ?
C3 C4 C7 N2 -28.4(4) . . . . ?
C5 C4 C7 N2 153.1(3) . . . . ?
N2 C8 C9 C10 -179.3(2) . . . . ?
C22 C8 C9 C10 56.2(3) . . . . ?
C8 C9 C10 C11 -107.9(3) . . . . ?
C8 C9 C10 C15 74.3(3) . . . . ?
C15 C10 C11 C12 1.0(5) . . . . ?
C9 C10 C11 C12 -176.9(3) . . . . ?
C10 C11 C12 C13 0.7(5) . . . . ?
C11 C12 C13 C14 -2.0(4) . . . . ?
C11 C12 C13 C16 176.2(3) . . . . ?
C12 C13 C14 C15 1.7(4) . . . . ?
C16 C13 C14 C15 -176.4(3) . . . . ?
C11 C10 C15 C14 -1.3(4) . . . . ?
C9 C10 C15 C14 176.7(3) . . . . ?
C13 C14 C15 C10 -0.1(5) . . . . ?
C12 C13 C16 C21 -170.2(4) . . . . ?
C14 C13 C16 C21 7.9(5) . . . . ?
C12 C13 C16 C17 7.9(5) . . . . ?
C14 C13 C16 C17 -174.1(4) . . . . ?
C21 C16 C17 C18 0.3(7) . . . . ?
C13 C16 C17 C18 -177.9(4) . . . . ?
C16 C17 C18 C19 0.4(9) . . . . ?
C17 C18 C19 C20 -0.7(8) . . . . ?
C18 C19 C20 C21 0.2(8) . . . . ?
C17 C16 C21 C20 -0.8(7) . . . . ?
C13 C16 C21 C20 177.4(4) . . . . ?
C19 C20 C21 C16 0.6(8) . . . . ?
N2 C8 C22 C23 -55.3(3) . . . . ?
C9 C8 C22 C23 67.3(3) . . . . ?
C8 C22 C23 C24 91.6(3) . . . . ?
C8 C22 C23 C27 -148.1(3) . . . . ?
C27 C23 C24 O5 -75.6(5) . . . . ?
C22 C23 C24 O5 47.0(5) . . . . ?
C27 C23 C24 O4 102.9(4) . . . . ?
C22 C23 C24 O4 -134.5(3) . . . . ?
C2 C1 N1 O1 10.4(4) . . . . ?
C6 C1 N1 O1 -170.8(3) . . . . ?
C2 C1 N1 O2 -170.3(3) . . . . ?
C6 C1 N1 O2 8.5(4) . . . . ?
O3 C7 N2 C8 1.4(4) . . . . ?
C4 C7 N2 C8 -178.1(2) . . . . ?
C22 C8 N2 C7 -99.1(3) . . . . ?
C9 C8 N2 C7 134.6(3) . . . . ?
O5 C24 O4 C25 5.4(6) . . . . ?
C23 C24 O4 C25 -173.0(3) . . . . ?
C26 C25 O4 C24 -176.8(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
_geom_hbond_publ_flag
N2 H2N O3 0.82(4) 2.40(4) 3.175(3) 157(3) 1_545 yes

_refine_diff_density_max         0.256
_refine_diff_density_min         -0.213
_refine_diff_density_rms         0.038



