# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_b
_database_code_depnum_ccdc_archive 'CCDC 2093383'
loop_
_audit_author_name
_audit_author_address
'Huiyan Liu'
;Jiangsu Normal University
China
;
_audit_update_record             
;
2022-02-25 deposited with the CCDC.	2022-02-25 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            'C44 H29 N4 O9'
_chemical_formula_weight         757.71

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   9.0077(3)
_cell_length_b                   9.8072(4)
_cell_length_c                   11.1700(4)
_cell_angle_alpha                85.052(2)
_cell_angle_beta                 68.8505(19)
_cell_angle_gamma                81.886(2)
_cell_volume                     910.41(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4680
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      27.07

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_F_000             393
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.098
_shelx_estimated_absorpt_T_min   0.981
_shelx_estimated_absorpt_T_max   0.984
_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      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\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            16075
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.956
_diffrn_reflns_theta_max         28.565
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4594
_reflns_number_gt                3097
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.1174P)²+0.0753P] 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         4594
_refine_ls_number_parameters     274
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0846
_refine_ls_R_factor_gt           0.0512
_refine_ls_wR_factor_ref         0.1897
_refine_ls_wR_factor_gt          0.1534
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_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
C4 C 0.29239(18) 0.92050(16) 0.53655(15) 0.0369(3) Uani 1 1 d . . . . .
O4 O 0.68477(15) 0.96751(13) 0.16028(11) 0.0496(3) Uani 1 1 d . . . . .
C1 C 0.56650(19) 0.74287(16) 0.40304(15) 0.0380(4) Uani 1 1 d . . . . .
C2 C 0.50887(18) 0.85518(16) 0.33815(15) 0.0362(3) Uani 1 1 d . . . . .
C3 C 0.37741(18) 0.94578(16) 0.40317(15) 0.0360(3) Uani 1 1 d . . . . .
O2 O 0.78078(17) 0.68717(15) 0.21345(14) 0.0651(4) Uani 1 1 d . . . . .
C6 C 0.48421(19) 0.71769(16) 0.53710(16) 0.0393(4) Uani 1 1 d . . . . .
O1 O 0.77119(18) 0.55412(16) 0.38585(16) 0.0692(4) Uani 1 1 d . . . . .
C5 C 0.34250(19) 0.80689(16) 0.60054(15) 0.0386(4) Uani 1 1 d . . . . .
O3 O 0.53266(18) 0.82863(16) 0.12127(13) 0.0608(4) Uani 1 1 d . . . . .
C18 C 0.57816(19) 0.87838(17) 0.19417(16) 0.0411(4) Uani 1 1 d . . . . .
C7 C 0.29513(18) 1.07067(16) 0.36052(16) 0.0390(4) Uani 1 1 d . . . . .
C15 C 0.16371(19) 1.11480(17) 0.47053(17) 0.0413(4) Uani 1 1 d . . . . .
C22 C 0.2525(2) 0.77439(18) 0.73243(17) 0.0465(4) Uani 1 1 d . . . . .
C14 C 0.15582(19) 1.02781(17) 0.57955(16) 0.0406(4) Uani 1 1 d . . . . .
N1 N 0.5348(2) 0.61272(17) 0.60407(19) 0.0542(4) Uani 1 1 d . . . . .
C17 C 0.7136(2) 0.65124(17) 0.33655(18) 0.0447(4) Uani 1 1 d . . . . .
C8 C 0.3159(2) 1.14476(19) 0.24684(18) 0.0492(4) Uani 1 1 d . . . . .
H8 H 0.401435 1.119287 0.172554 0.059 Uiso 1 1 calc R U . . .
C16 C 0.0527(2) 1.22997(18) 0.4711(2) 0.0493(4) Uani 1 1 d . . . . .
C13 C 0.0313(2) 1.0567(2) 0.69372(18) 0.0503(4) Uani 1 1 d . . . . .
H13 H 0.022541 1.001610 0.767460 0.060 Uiso 1 1 calc R U . . .
C12 C -0.0824(2) 1.1720(2) 0.6955(2) 0.0594(5) Uani 1 1 d . . . . .
H12 H -0.167324 1.191378 0.771897 0.071 Uiso 1 1 calc R U . . .
N2 N 0.1810(2) 0.74457(19) 0.83657(16) 0.0684(5) Uani 1 1 d . . . . .
C10 C 0.0771(3) 1.3034(2) 0.3524(2) 0.0602(5) Uani 1 1 d . . . . .
H10 H 0.006860 1.380859 0.347045 0.072 Uiso 1 1 calc R U . . .
C9 C 0.2033(3) 1.2613(2) 0.2456(2) 0.0603(5) Uani 1 1 d . . . . .
H9 H 0.216190 1.311108 0.168522 0.072 Uiso 1 1 calc R U . . .
C20 C 0.9245(3) 0.6047(2) 0.1393(2) 0.0750(7) Uani 1 1 d . . . . .
H20A H 1.002166 0.598694 0.180530 0.112 Uiso 1 1 calc R U . . .
H20B H 0.967036 0.646470 0.054792 0.112 Uiso 1 1 calc R U . . .
H20C H 0.900342 0.513971 0.132929 0.112 Uiso 1 1 calc R U . . .
C11 C -0.0731(2) 1.2559(2) 0.5902(2) 0.0593(5) Uani 1 1 d . . . . .
H11 H -0.150357 1.331287 0.596425 0.071 Uiso 1 1 calc R U . . .
C19 C 0.7596(3) 0.9939(3) 0.02340(19) 0.0685(6) Uani 1 1 d . . . . .
H19A H 0.813000 0.909191 -0.017097 0.103 Uiso 1 1 calc R U . . .
H19B H 0.836195 1.058129 0.008255 0.103 Uiso 1 1 calc R U . . .
H19C H 0.679118 1.031949 -0.011703 0.103 Uiso 1 1 calc R U . . .
C21 C 0.4482(6) 0.5306(5) 0.9683(5) 0.1417(16) Uani 1 1 d . . . . .
O5 O 0.4921(11) 0.4688(6) 0.8516(6) 0.149(4) Uani 0.479(8) 1 d . . P A 1
H5 H 0.569998 0.410874 0.843121 0.224 Uiso 0.479(8) 1 calc R U P A 1
H1 H 0.630(4) 0.557(3) 0.561(3) 0.093(9) Uiso 1 1 d . . . . .
H2 H 0.483(4) 0.602(3) 0.685(3) 0.093(9) Uiso 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
C4 C5 1.382(2) . ?
C4 C3 1.426(2) . ?
C4 C14 1.465(2) . ?
O4 C18 1.322(2) . ?
O4 C19 1.448(2) . ?
C1 C2 1.407(2) . ?
C1 C6 1.428(2) . ?
C1 C17 1.478(2) . ?
C2 C3 1.383(2) . ?
C2 C18 1.510(2) . ?
C3 C7 1.475(2) . ?
O2 C17 1.326(2) . ?
O2 C20 1.436(2) . ?
C6 N1 1.345(2) . ?
C6 C5 1.427(2) . ?
O1 C17 1.206(2) . ?
C5 C22 1.435(2) . ?
O3 C18 1.198(2) . ?
C7 C8 1.372(2) . ?
C7 C15 1.413(2) . ?
C15 C16 1.398(2) . ?
C15 C14 1.411(2) . ?
C22 N2 1.143(2) . ?
C14 C13 1.380(2) . ?
N1 H1 0.94(3) . ?
N1 H2 0.86(3) . ?
C8 C9 1.419(3) . ?
C8 H8 0.9300 . ?
C16 C10 1.413(3) . ?
C16 C11 1.416(3) . ?
C13 C12 1.411(3) . ?
C13 H13 0.9300 . ?
C12 C11 1.360(3) . ?
C12 H12 0.9300 . ?
C10 C9 1.364(3) . ?
C10 H10 0.9300 . ?
C9 H9 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C11 H11 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C21 O5 1.386(7) . ?
C21 C21 1.406(8) 2_667 ?
O5 H5 0.8200 . ?

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
C5 C4 C3 120.05(15) . . ?
C5 C4 C14 131.60(15) . . ?
C3 C4 C14 108.32(14) . . ?
C18 O4 C19 115.54(14) . . ?
C2 C1 C6 119.79(15) . . ?
C2 C1 C17 121.59(15) . . ?
C6 C1 C17 118.60(15) . . ?
C3 C2 C1 121.09(14) . . ?
C3 C2 C18 116.22(14) . . ?
C1 C2 C18 122.56(14) . . ?
C2 C3 C4 119.63(14) . . ?
C2 C3 C7 132.27(14) . . ?
C4 C3 C7 108.05(14) . . ?
C17 O2 C20 117.56(17) . . ?
N1 C6 C5 119.52(16) . . ?
N1 C6 C1 122.28(17) . . ?
C5 C6 C1 118.20(14) . . ?
C4 C5 C6 121.01(14) . . ?
C4 C5 C22 120.92(16) . . ?
C6 C5 C22 118.06(15) . . ?
O3 C18 O4 124.64(16) . . ?
O3 C18 C2 123.29(15) . . ?
O4 C18 C2 111.88(13) . . ?
C8 C7 C15 118.40(15) . . ?
C8 C7 C3 136.03(15) . . ?
C15 C7 C3 105.56(14) . . ?
C16 C15 C14 123.78(16) . . ?
C16 C15 C7 124.02(17) . . ?
C14 C15 C7 112.19(14) . . ?
N2 C22 C5 178.0(2) . . ?
C13 C14 C15 118.64(16) . . ?
C13 C14 C4 135.47(17) . . ?
C15 C14 C4 105.88(14) . . ?
C6 N1 H1 118.1(18) . . ?
C6 N1 H2 120(2) . . ?
H1 N1 H2 122(3) . . ?
O1 C17 O2 121.76(17) . . ?
O1 C17 C1 125.41(17) . . ?
O2 C17 C1 112.83(15) . . ?
C7 C8 C9 118.26(18) . . ?
C7 C8 H8 120.9 . . ?
C9 C8 H8 120.9 . . ?
C15 C16 C10 116.08(17) . . ?
C15 C16 C11 115.73(18) . . ?
C10 C16 C11 128.16(17) . . ?
C14 C13 C12 118.21(19) . . ?
C14 C13 H13 120.9 . . ?
C12 C13 H13 120.9 . . ?
C11 C12 C13 122.72(18) . . ?
C11 C12 H12 118.6 . . ?
C13 C12 H12 118.6 . . ?
C9 C10 C16 120.30(17) . . ?
C9 C10 H10 119.8 . . ?
C16 C10 H10 119.8 . . ?
C10 C9 C8 122.92(19) . . ?
C10 C9 H9 118.5 . . ?
C8 C9 H9 118.5 . . ?
O2 C20 H20A 109.5 . . ?
O2 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O2 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C12 C11 C16 120.91(17) . . ?
C12 C11 H11 119.5 . . ?
C16 C11 H11 119.5 . . ?
O4 C19 H19A 109.5 . . ?
O4 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O4 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O5 C21 C21 108.3(7) . 2_667 ?
C21 O5 H5 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 2.9(2) . . . . ?
C17 C1 C2 C3 -175.54(14) . . . . ?
C6 C1 C2 C18 -172.78(14) . . . . ?
C17 C1 C2 C18 8.8(2) . . . . ?
C1 C2 C3 C4 -4.0(2) . . . . ?
C18 C2 C3 C4 171.94(13) . . . . ?
C1 C2 C3 C7 178.80(15) . . . . ?
C18 C2 C3 C7 -5.3(2) . . . . ?
C5 C4 C3 C2 0.7(2) . . . . ?
C14 C4 C3 C2 -177.54(13) . . . . ?
C5 C4 C3 C7 178.57(13) . . . . ?
C14 C4 C3 C7 0.28(17) . . . . ?
C2 C1 C6 N1 -179.37(15) . . . . ?
C17 C1 C6 N1 -0.9(2) . . . . ?
C2 C1 C6 C5 1.4(2) . . . . ?
C17 C1 C6 C5 179.86(14) . . . . ?
C3 C4 C5 C6 3.6(2) . . . . ?
C14 C4 C5 C6 -178.58(15) . . . . ?
C3 C4 C5 C22 -175.74(14) . . . . ?
C14 C4 C5 C22 2.1(3) . . . . ?
N1 C6 C5 C4 176.12(15) . . . . ?
C1 C6 C5 C4 -4.6(2) . . . . ?
N1 C6 C5 C22 -4.5(2) . . . . ?
C1 C6 C5 C22 174.73(14) . . . . ?
C19 O4 C18 O3 -6.0(3) . . . . ?
C19 O4 C18 C2 178.90(16) . . . . ?
C3 C2 C18 O3 -88.2(2) . . . . ?
C1 C2 C18 O3 87.7(2) . . . . ?
C3 C2 C18 O4 87.02(17) . . . . ?
C1 C2 C18 O4 -97.11(18) . . . . ?
C2 C3 C7 C8 -1.5(3) . . . . ?
C4 C3 C7 C8 -178.94(19) . . . . ?
C2 C3 C7 C15 177.32(16) . . . . ?
C4 C3 C7 C15 -0.12(17) . . . . ?
C8 C7 C15 C16 -0.1(3) . . . . ?
C3 C7 C15 C16 -179.13(15) . . . . ?
C8 C7 C15 C14 178.97(15) . . . . ?
C3 C7 C15 C14 -0.09(18) . . . . ?
C16 C15 C14 C13 0.4(3) . . . . ?
C7 C15 C14 C13 -178.65(15) . . . . ?
C16 C15 C14 C4 179.31(15) . . . . ?
C7 C15 C14 C4 0.26(18) . . . . ?
C5 C4 C14 C13 0.3(3) . . . . ?
C3 C4 C14 C13 178.31(18) . . . . ?
C5 C4 C14 C15 -178.35(16) . . . . ?
C3 C4 C14 C15 -0.33(17) . . . . ?
C20 O2 C17 O1 0.9(3) . . . . ?
C20 O2 C17 C1 -179.80(17) . . . . ?
C2 C1 C17 O1 179.18(17) . . . . ?
C6 C1 C17 O1 0.7(3) . . . . ?
C2 C1 C17 O2 0.0(2) . . . . ?
C6 C1 C17 O2 -178.49(14) . . . . ?
C15 C7 C8 C9 -0.5(3) . . . . ?
C3 C7 C8 C9 178.21(18) . . . . ?
C14 C15 C16 C10 -178.55(16) . . . . ?
C7 C15 C16 C10 0.4(3) . . . . ?
C14 C15 C16 C11 -0.4(3) . . . . ?
C7 C15 C16 C11 178.56(15) . . . . ?
C15 C14 C13 C12 0.1(3) . . . . ?
C4 C14 C13 C12 -178.37(18) . . . . ?
C14 C13 C12 C11 -0.7(3) . . . . ?
C15 C16 C10 C9 -0.1(3) . . . . ?
C11 C16 C10 C9 -178.0(2) . . . . ?
C16 C10 C9 C8 -0.5(3) . . . . ?
C7 C8 C9 C10 0.8(3) . . . . ?
C13 C12 C11 C16 0.7(3) . . . . ?
C15 C16 C11 C12 -0.2(3) . . . . ?
C10 C16 C11 C12 177.7(2) . . . . ?

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
N1 H2 O5^a 0.86(3) 2.20(3) 2.915(5) 141(3) . yes
N1 H1 O1 0.94(3) 1.91(3) 2.637(3) 133(3) . yes
C19 H19B N2 0.96 2.66 3.316(3) 126.0 2_676 yes
C20 H20C N2 0.96 2.70 3.645(3) 169.2 2_666 yes
N1 H1 O1 0.94(3) 1.91(3) 2.637(3) 133(3) . yes
C19 H19B N2 0.96 2.66 3.316(3) 126.0 2_676 yes
C20 H20C N2 0.96 2.70 3.645(3) 169.2 2_666 yes
N1 H1 O1 0.94(3) 1.91(3) 2.637(3) 133(3) . yes
C19 H19B N2 0.96 2.66 3.316(3) 126.0 2_676 yes
C20 H20C N2 0.96 2.70 3.645(3) 169.2 2_666 yes
C20 H20C N2 0.96 2.70 3.645(3) 169.2 2_666 yes
C19 H19B N2 0.96 2.66 3.316(3) 126.0 2_676 yes
N1 H1 O1 0.94(3) 1.91(3) 2.637(3) 133(3) . yes
C20 H20C N2 0.96 2.70 3.645(3) 169.2 2_666 yes
C19 H19B N2 0.96 2.66 3.316(3) 126.0 2_676 yes
N1 H1 O1 0.94(3) 1.91(3) 2.637(3) 133(3) . yes
C20 H20C N2 0.96 2.70 3.645(3) 169.2 2_666 yes
C19 H19B N2 0.96 2.66 3.316(3) 126.0 2_676 yes
N1 H1 O1 0.94(3) 1.91(3) 2.637(3) 133(3) . yes
N1 H2 O5^a 0.86(3) 2.20(3) 2.915(5) 141(3) . yes
C20 H20C N2 0.96 2.70 3.645(3) 169.2 2_666 yes
C19 H19B N2 0.96 2.66 3.316(3) 126.0 2_676 yes
N1 H1 O1 0.94(3) 1.91(3) 2.637(3) 133(3) . yes
N1 H2 O5^a 0.86(3) 2.20(3) 2.915(5) 141(3) . yes
C20 H20C N2 0.96 2.70 3.645(3) 169.2 2_666 yes
C19 H19B N2 0.96 2.66 3.316(3) 126.0 2_676 yes
N1 H1 O1 0.94(3) 1.91(3) 2.637(3) 133(3) . yes
N1 H2 O5^a 0.86(3) 2.20(3) 2.915(5) 141(3) . yes

_refine_diff_density_max         0.670
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.159

