# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2363698'
loop_
_audit_author_name
_audit_author_address
'Ying Qi'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2024-06-19 deposited with the CCDC.	2024-12-12 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            'C5 H5 N O2'
_chemical_formula_weight         111.10

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'
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'
H H 0.0000 0.0000 '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                   8.1150(8)
_cell_length_b                   9.1085(9)
_cell_length_c                   14.5497(14)
_cell_angle_alpha                74.156(3)
_cell_angle_beta                 88.190(3)
_cell_angle_gamma                72.032(3)
_cell_volume                     982.50(17)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(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    1.502
_exptl_crystal_F_000             464
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.118
_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_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10096
_diffrn_reflns_av_unetI/netI     0.0593
_diffrn_reflns_av_R_equivalents  0.0810
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.457
_diffrn_reflns_theta_max         25.618
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3678
_reflns_number_gt                2722
_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 2014/4 (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)+(0.1018P)²+0.6546P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3678
_refine_ls_number_parameters     290
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0837
_refine_ls_R_factor_gt           0.0647
_refine_ls_wR_factor_ref         0.1951
_refine_ls_wR_factor_gt          0.1826
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.002
_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
O6 O 0.5301(3) 1.1226(3) 0.39720(18) 0.0530(7) Uani 1 1 d . . . . .
N3 N 0.5255(3) 1.5183(3) 0.67125(18) 0.0357(6) Uani 1 1 d . . . . .
H3A H 0.525320 1.590455 0.698979 0.043 Uiso 1 1 calc R U . . .
H3B H 0.485175 1.546114 0.612954 0.043 Uiso 1 1 calc R U . . .
O5 O 0.7176(3) 1.0963(3) 0.50686(18) 0.0562(7) Uani 1 1 d . . . . .
O7 O 1.3043(3) 0.7148(3) 0.7865(2) 0.0596(7) Uani 1 1 d . . . . .
N1 N 0.6705(3) 1.0567(3) 0.44172(18) 0.0358(6) Uani 1 1 d . . . . .
O8 O 0.7647(3) 0.6962(3) 0.7523(2) 0.0575(7) Uani 1 1 d . . . . .
N6 N 0.8504(4) 0.7425(3) 0.21180(18) 0.0403(6) Uani 1 1 d . . . . .
N4 N 1.0266(3) 0.7253(3) 0.7653(2) 0.0435(7) Uani 1 1 d . . . . .
H4A H 1.052191 0.694179 0.714426 0.052 Uiso 1 1 calc R U . . .
C8 C 0.5940(3) 1.3487(3) 0.72307(19) 0.0286(6) Uani 1 1 d . . . . .
C11 C 0.7315(3) 1.0215(3) 0.81436(19) 0.0289(6) Uani 1 1 d . . . . .
C6 C 0.7901(3) 0.9185(3) 0.4154(2) 0.0300(6) Uani 1 1 d . . . . .
C20 C 0.8562(4) 0.7459(3) 0.7935(2) 0.0322(6) Uani 1 1 d . . . . .
C10 C 0.6646(4) 1.0762(3) 0.7206(2) 0.0314(6) Uani 1 1 d . . . . .
H10A H 0.666490 1.001847 0.687419 0.038 Uiso 1 1 calc R U . . .
C2 C 1.0398(3) 0.6853(3) 0.4548(2) 0.0311(6) Uani 1 1 d . . . . .
C3 C 1.0141(4) 0.6608(3) 0.3668(2) 0.0312(6) Uani 1 1 d . . . . .
H3C H 1.088612 0.573217 0.349680 0.037 Uiso 1 1 calc R U . . .
C14 C 0.7955(4) 0.8405(3) 0.8669(2) 0.0315(6) Uani 1 1 d . . . . .
C4 C 0.8771(4) 0.7675(3) 0.3051(2) 0.0308(6) Uani 1 1 d . . . . .
C1 C 0.9255(4) 0.8171(3) 0.4788(2) 0.0326(7) Uani 1 1 d . . . . .
H1A H 0.940864 0.836102 0.537135 0.039 Uiso 1 1 calc R U . . .
C5 C 0.7616(4) 0.8977(3) 0.3272(2) 0.0317(6) Uani 1 1 d . . . . .
H5A H 0.669409 0.968063 0.285044 0.038 Uiso 1 1 calc R U . . .
C9 C 0.5952(4) 1.2375(3) 0.6750(2) 0.0334(7) Uani 1 1 d . . . . .
H9A H 0.549485 1.270986 0.612195 0.040 Uiso 1 1 calc R U . . .
C25 C 1.1916(4) 0.5727(3) 0.5240(2) 0.0338(7) Uani 1 1 d . . . . .
C19 C 1.1577(4) 0.7502(4) 0.8116(2) 0.0363(7) Uani 1 1 d . . . . .
C18 C 1.1087(4) 0.8196(4) 0.8927(2) 0.0408(7) Uani 1 1 d . . . . .
H18A H 1.092904 0.933884 0.870326 0.049 Uiso 1 1 calc R U . . .
H18B H 1.204388 0.772406 0.940736 0.049 Uiso 1 1 calc R U . . .
C17 C 0.9495(4) 0.7971(4) 0.9388(2) 0.0408(8) Uani 1 1 d . . . . .
H17A H 0.916990 0.863196 0.982677 0.049 Uiso 1 1 calc R U . . .
H17B H 0.974514 0.685858 0.975929 0.049 Uiso 1 1 calc R U . . .
C13 C 0.6594(5) 1.2992(4) 0.8162(2) 0.0454(8) Uani 1 1 d . . . . .
H13A H 0.658381 1.374388 0.848675 0.055 Uiso 1 1 calc R U . . .
C12 C 0.7270(5) 1.1368(4) 0.8613(2) 0.0468(9) Uani 1 1 d . . . . .
H12A H 0.770405 1.103782 0.924518 0.056 Uiso 1 1 calc R U . . .
C15 C 0.6404(4) 0.7969(4) 0.9174(3) 0.0499(9) Uani 1 1 d . . . . .
H15A H 0.594994 0.867334 0.957866 0.060 Uiso 1 1 calc R U . . .
H15B H 0.549822 0.818618 0.869034 0.060 Uiso 1 1 calc R U . . .
C16 C 0.6785(5) 0.6242(4) 0.9783(3) 0.0624(11) Uani 1 1 d . . . . .
H16A H 0.574287 0.609106 1.006501 0.094 Uiso 1 1 calc R U . . .
H16B H 0.719983 0.552810 0.938853 0.094 Uiso 1 1 calc R U . . .
H16C H 0.765270 0.601650 1.027910 0.094 Uiso 1 1 calc R U . . .
O2 O 0.9490(4) 0.6251(3) 0.19265(18) 0.0644(8) Uani 1 1 d . . . . .
O1 O 0.7330(4) 0.8432(4) 0.1566(2) 0.0753(9) Uani 1 1 d . . . . .
O3 O 1.1936(3) 0.5930(3) 0.60652(15) 0.0423(5) Uani 1 1 d . . . . .
O4 O 1.3026(3) 0.4692(3) 0.49593(15) 0.0425(6) Uani 1 1 d . . . . .
H4 H 1.263887 0.457980 0.447780 0.064 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
O6 N1 1.221(3) . ?
N3 C8 1.458(3) . ?
N3 H3A 0.8600 . ?
N3 H3B 0.8600 . ?
O5 N1 1.212(3) . ?
O7 C19 1.205(4) . ?
N1 C6 1.469(4) . ?
O8 C20 1.225(4) . ?
N6 O2 1.218(3) . ?
N6 O1 1.225(3) . ?
N6 C4 1.469(4) . ?
N4 C19 1.384(4) . ?
N4 C20 1.400(4) . ?
N4 H4A 0.8600 . ?
C8 C13 1.373(4) . ?
C8 C9 1.377(4) . ?
C11 C10 1.382(4) . ?
C11 C12 1.391(4) . ?
C11 C14 1.544(4) . ?
C6 C1 1.373(4) . ?
C6 C5 1.384(4) . ?
C20 C14 1.528(4) . ?
C10 C9 1.377(4) . ?
C10 H10A 0.9300 . ?
C2 C3 1.390(4) . ?
C2 C1 1.395(4) . ?
C2 C25 1.523(4) . ?
C3 C4 1.381(4) . ?
C3 H3C 0.9300 . ?
C14 C17 1.537(4) . ?
C14 C15 1.540(4) . ?
C4 C5 1.375(4) . ?
C1 H1A 0.9300 . ?
C5 H5A 0.9300 . ?
C9 H9A 0.9300 . ?
C25 O4 1.237(3) . ?
C25 O3 1.265(4) . ?
C19 C18 1.474(4) . ?
C18 C17 1.481(4) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C13 C12 1.383(4) . ?
C13 H13A 0.9300 . ?
C12 H12A 0.9300 . ?
C15 C16 1.520(5) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
O4 H4 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
C8 N3 H3A 120.0 . . ?
C8 N3 H3B 120.0 . . ?
H3A N3 H3B 120.0 . . ?
O5 N1 O6 124.5(3) . . ?
O5 N1 C6 117.6(3) . . ?
O6 N1 C6 117.8(2) . . ?
O2 N6 O1 123.6(3) . . ?
O2 N6 C4 118.2(3) . . ?
O1 N6 C4 118.2(3) . . ?
C19 N4 C20 126.1(3) . . ?
C19 N4 H4A 116.9 . . ?
C20 N4 H4A 116.9 . . ?
C13 C8 C9 120.3(3) . . ?
C13 C8 N3 121.8(3) . . ?
C9 C8 N3 117.9(2) . . ?
C10 C11 C12 117.2(3) . . ?
C10 C11 C14 121.3(2) . . ?
C12 C11 C14 121.4(2) . . ?
C1 C6 C5 123.1(3) . . ?
C1 C6 N1 118.6(3) . . ?
C5 C6 N1 118.3(2) . . ?
O8 C20 N4 117.1(3) . . ?
O8 C20 C14 125.3(3) . . ?
N4 C20 C14 117.4(2) . . ?
C9 C10 C11 122.0(3) . . ?
C9 C10 H10A 119.0 . . ?
C11 C10 H10A 119.0 . . ?
C3 C2 C1 119.1(3) . . ?
C3 C2 C25 121.1(3) . . ?
C1 C2 C25 119.8(3) . . ?
C4 C3 C2 119.4(3) . . ?
C4 C3 H3C 120.3 . . ?
C2 C3 H3C 120.3 . . ?
C20 C14 C17 107.6(2) . . ?
C20 C14 C15 109.7(3) . . ?
C17 C14 C15 111.1(3) . . ?
C20 C14 C11 108.9(2) . . ?
C17 C14 C11 112.2(2) . . ?
C15 C14 C11 107.3(2) . . ?
C5 C4 C3 122.8(3) . . ?
C5 C4 N6 117.6(3) . . ?
C3 C4 N6 119.6(3) . . ?
C6 C1 C2 119.2(3) . . ?
C6 C1 H1A 120.4 . . ?
C2 C1 H1A 120.4 . . ?
C4 C5 C6 116.4(3) . . ?
C4 C5 H5A 121.8 . . ?
C6 C5 H5A 121.8 . . ?
C10 C9 C8 119.5(3) . . ?
C10 C9 H9A 120.3 . . ?
C8 C9 H9A 120.3 . . ?
O4 C25 O3 125.1(3) . . ?
O4 C25 C2 118.2(3) . . ?
O3 C25 C2 116.7(3) . . ?
O7 C19 N4 120.8(3) . . ?
O7 C19 C18 122.5(3) . . ?
N4 C19 C18 116.7(3) . . ?
C19 C18 C17 115.6(3) . . ?
C19 C18 H18A 108.4 . . ?
C17 C18 H18A 108.4 . . ?
C19 C18 H18B 108.4 . . ?
C17 C18 H18B 108.4 . . ?
H18A C18 H18B 107.4 . . ?
C18 C17 C14 113.3(3) . . ?
C18 C17 H17A 108.9 . . ?
C14 C17 H17A 108.9 . . ?
C18 C17 H17B 108.9 . . ?
C14 C17 H17B 108.9 . . ?
H17A C17 H17B 107.7 . . ?
C8 C13 C12 119.5(3) . . ?
C8 C13 H13A 120.3 . . ?
C12 C13 H13A 120.3 . . ?
C13 C12 C11 121.6(3) . . ?
C13 C12 H12A 119.2 . . ?
C11 C12 H12A 119.2 . . ?
C16 C15 C14 115.8(3) . . ?
C16 C15 H15A 108.3 . . ?
C14 C15 H15A 108.3 . . ?
C16 C15 H15B 108.3 . . ?
C14 C15 H15B 108.3 . . ?
H15A C15 H15B 107.4 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C25 O4 H4 109.5 . . ?

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
C9 H9A O4 0.93 2.54 3.343(4) 144.8 1_465 yes
C9 H9A O5 0.93 2.57 3.066(4) 113.9 . yes
N4 H4A O3 0.86 2.16 2.990(3) 162.8 . yes
N3 H3B O4 0.86 2.30 2.759(3) 113.4 2_776 yes
N3 H3B O4 0.86 2.65 3.375(3) 142.4 1_465 yes
N3 H3B O3 0.86 2.27 2.699(3) 110.7 1_465 yes
N3 H3A O8 0.86 2.64 3.304(4) 135.1 1_565 yes
N3 H3A O7 0.86 2.35 2.950(3) 127.4 1_465 yes
N3 H3A O6 0.86 2.51 3.039(3) 120.4 2_686 yes

_refine_diff_density_max         1.181
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.077



####################################################################### 
# 
# 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_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2363700'
loop_
_audit_author_name
_audit_author_address
'Ying Qi'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2024-06-19 deposited with the CCDC.	2024-12-12 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            'C40 H42 N6 O12'
_chemical_formula_weight         798.79

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'
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'
H H 0.0000 0.0000 '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                   7.1215(6)
_cell_length_b                   13.7391(12)
_cell_length_c                   21.4690(19)
_cell_angle_alpha                76.347(3)
_cell_angle_beta                 85.043(3)
_cell_angle_gamma                87.487(3)
_cell_volume                     2033.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(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    1.305
_exptl_crystal_F_000             840
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.098
_shelx_estimated_absorpt_T_min   0.971
_shelx_estimated_absorpt_T_max   0.990
_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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19614
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         0.979
_diffrn_reflns_theta_max         24.944
_diffrn_reflns_theta_full        24.944
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             7039
_reflns_number_gt                5710
_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    ?
_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)+(0.1476P)²+3.1661P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7039
_refine_ls_number_parameters     524
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0964
_refine_ls_R_factor_gt           0.0847
_refine_ls_wR_factor_ref         0.2587
_refine_ls_wR_factor_gt          0.2458
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_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
O10 O 0.9269(4) 0.22537(19) 0.41472(13) 0.0414(6) Uani 1 1 d . . . . .
H10 H 0.901429 0.184296 0.394729 0.062 Uiso 1 1 calc R U . . .
O9 O 0.8264(4) 0.37805(19) 0.42132(12) 0.0402(6) Uani 1 1 d . . . . .
O3 O 0.5314(4) 0.40742(18) 0.06537(14) 0.0434(6) Uani 1 1 d . . . . .
O8 O 0.5810(4) 0.66699(19) 0.45363(13) 0.0414(6) Uani 1 1 d . . . . .
O2 O 1.0271(4) 0.40821(18) 0.05170(13) 0.0429(6) Uani 1 1 d . . . . .
O1 O 1.4111(4) 0.1458(2) 0.12147(15) 0.0499(7) Uani 1 1 d . . . . .
O4 O 0.8645(4) 0.6666(2) 0.08575(15) 0.0505(7) Uani 1 1 d . . . . .
O7 O 0.4966(4) 0.8166(2) 0.47016(15) 0.0524(8) Uani 1 1 d . . . . .
N6 N 0.6893(4) 0.5397(2) 0.07566(14) 0.0347(7) Uani 1 1 d . . . . .
H31A H 0.790508 0.512318 0.061972 0.042 Uiso 1 1 calc R U . . .
N3 N 1.2114(4) 0.2725(2) 0.08599(14) 0.0358(7) Uani 1 1 d . . . . .
H3A H 1.305282 0.311776 0.080308 0.043 Uiso 1 1 calc R U . . .
N1 N 0.5234(4) 0.5110(2) 0.39947(13) 0.0349(7) Uani 1 1 d . . . . .
H1A H 0.420154 0.490665 0.421620 0.042 Uiso 1 1 calc R U . . .
H1B H 0.625905 0.508705 0.418272 0.042 Uiso 1 1 calc R U . . .
O14 O 1.0208(4) 0.3985(3) 0.29048(16) 0.0612(8) Uani 1 1 d . . . . .
N2 N 0.8081(4) 0.0526(2) 0.39034(14) 0.0370(7) Uani 1 1 d . . . . .
H2A H 0.688938 0.056238 0.400534 0.044 Uiso 1 1 calc R U . . .
H2B H 0.886266 0.043288 0.419681 0.044 Uiso 1 1 calc R U . . .
N5 N 0.9202(5) 0.3739(3) 0.25487(15) 0.0458(8) Uani 1 1 d . . . . .
O11 O 0.6581(5) 0.8509(3) 0.3377(2) 0.0753(11) Uani 1 1 d . . . . .
H11 H 0.702861 0.794102 0.349212 0.113 Uiso 1 1 calc R U . . .
C35 C 0.5338(5) 0.8502(2) 0.30245(16) 0.0346(8) Uani 1 1 d . . . . .
C26 C 0.5299(5) 0.6242(2) 0.19776(16) 0.0294(7) Uani 1 1 d . . . . .
C16 C 0.6942(5) 0.3036(2) 0.34660(15) 0.0278(7) Uani 1 1 d . . . . .
C14 C 0.8294(5) 0.3034(3) 0.39764(15) 0.0308(7) Uani 1 1 d . . . . .
C11 C 1.0406(5) 0.3177(3) 0.06927(15) 0.0329(7) Uani 1 1 d . . . . .
C33 C 0.5250(5) 0.4895(2) 0.07801(15) 0.0303(7) Uani 1 1 d . . . . .
C2 C 0.8780(5) 0.0623(2) 0.32281(16) 0.0327(7) Uani 1 1 d . . . . .
C15 C 0.7344(5) 0.3336(3) 0.28092(16) 0.0332(7) Uani 1 1 d . . . . .
C28 C 0.7103(5) 0.6298(3) 0.09291(16) 0.0328(7) Uani 1 1 d . . . . .
C5 C 1.0078(5) 0.0905(2) 0.19417(16) 0.0291(7) Uani 1 1 d . . . . .
C22 C 0.5247(5) 0.5491(2) 0.33032(15) 0.0295(7) Uani 1 1 d . . . . .
C37 C 0.3378(5) 0.7560(3) 0.39514(16) 0.0324(7) Uani 1 1 d . . . . .
C13 C 1.0859(5) 0.1006(2) 0.12379(16) 0.0316(7) Uani 1 1 d . . . . .
C27 C 0.5346(5) 0.6721(2) 0.12539(15) 0.0303(7) Uani 1 1 d . . . . .
C12 C 1.2512(5) 0.1728(3) 0.11055(16) 0.0321(7) Uani 1 1 d . . . . .
N10 N 0.4869(5) 0.7473(3) 0.44258(16) 0.0493(8) Uani 1 1 d . . . . .
C4 C 0.8171(5) 0.0904(3) 0.21277(17) 0.0345(8) Uani 1 1 d . . . . .
H4A H 0.730880 0.099480 0.181622 0.041 Uiso 1 1 calc R U . . .
C36 C 0.3578(5) 0.8028(3) 0.33064(17) 0.0346(8) Uani 1 1 d . . . . .
C3 C 0.7517(5) 0.0771(3) 0.27668(17) 0.0345(8) Uani 1 1 d . . . . .
H3B H 0.622874 0.078257 0.288235 0.041 Uiso 1 1 calc R U . . .
C1 C 1.0685(5) 0.0611(3) 0.30686(17) 0.0387(8) Uani 1 1 d . . . . .
H1C H 1.153178 0.051243 0.338541 0.046 Uiso 1 1 calc R U . . .
C24 C 0.3650(5) 0.5914(3) 0.23422(16) 0.0350(8) Uani 1 1 d . . . . .
H24A H 0.253638 0.595217 0.214019 0.042 Uiso 1 1 calc R U . . .
C34 C 0.3632(5) 0.6490(3) 0.09400(17) 0.0363(8) Uani 1 1 d . . . . .
H34A H 0.250180 0.671867 0.115476 0.044 Uiso 1 1 calc R U . . .
H34B H 0.370469 0.686079 0.049447 0.044 Uiso 1 1 calc R U . . .
C10 C 0.9395(5) 0.1428(3) 0.07517(17) 0.0348(8) Uani 1 1 d . . . . .
H10A H 0.992468 0.140015 0.032447 0.042 Uiso 1 1 calc R U . . .
H10B H 0.829646 0.100949 0.085218 0.042 Uiso 1 1 calc R U . . .
C6 C 1.1329(5) 0.0750(3) 0.24223(18) 0.0370(8) Uani 1 1 d . . . . .
H6A H 1.261903 0.073989 0.230968 0.044 Uiso 1 1 calc R U . . .
C21 C 0.6922(5) 0.5805(3) 0.29507(18) 0.0384(8) Uani 1 1 d . . . . .
H21A H 0.803231 0.576268 0.315481 0.046 Uiso 1 1 calc R U . . .
C17 C 0.5136(5) 0.2688(3) 0.36758(18) 0.0372(8) Uani 1 1 d . . . . .
H17A H 0.480478 0.247513 0.411427 0.045 Uiso 1 1 calc R U . . .
C23 C 0.3617(5) 0.5527(3) 0.30031(17) 0.0366(8) Uani 1 1 d . . . . .
H23A H 0.250043 0.529647 0.323826 0.044 Uiso 1 1 calc R U . . .
C9 C 0.8781(5) 0.2503(3) 0.07511(19) 0.0395(8) Uani 1 1 d . . . . .
H9A H 0.800436 0.275837 0.039572 0.047 Uiso 1 1 calc R U . . .
H9B H 0.801708 0.251092 0.114648 0.047 Uiso 1 1 calc R U . . .
C32 C 0.3470(5) 0.5388(3) 0.09646(19) 0.0386(8) Uani 1 1 d . . . . .
H32A H 0.302757 0.504675 0.139794 0.046 Uiso 1 1 calc R U . . .
H32B H 0.252816 0.531121 0.068034 0.046 Uiso 1 1 calc R U . . .
C20 C 0.6053(6) 0.3295(3) 0.23687(18) 0.0432(9) Uani 1 1 d . . . . .
H20A H 0.638080 0.349252 0.192927 0.052 Uiso 1 1 calc R U . . .
C25 C 0.6935(5) 0.6177(3) 0.23001(17) 0.0379(8) Uani 1 1 d . . . . .
H25A H 0.806295 0.639234 0.206711 0.045 Uiso 1 1 calc R U . . .
O12 O 0.5505(8) 0.8887(4) 0.24635(18) 0.1094(18) Uani 1 1 d . . . . .
C29 C 0.5541(6) 0.7862(3) 0.11762(18) 0.0414(9) Uani 1 1 d . . . . .
H29A H 0.448842 0.809953 0.142337 0.050 Uiso 1 1 calc R U . . .
H29B H 0.668333 0.796949 0.136359 0.050 Uiso 1 1 calc R U . . .
C7 C 1.1646(6) -0.0029(3) 0.11505(19) 0.0419(9) Uani 1 1 d . . . . .
H7A H 1.224875 0.005326 0.071908 0.050 Uiso 1 1 calc R U . . .
H7B H 1.260578 -0.026073 0.144975 0.050 Uiso 1 1 calc R U . . .
C41 C 0.2169(6) 0.8072(3) 0.28956(18) 0.0454(9) Uani 1 1 d . . . . .
H41A H 0.235434 0.839699 0.246383 0.054 Uiso 1 1 calc R U . . .
C18 C 0.3833(5) 0.2655(3) 0.3245(2) 0.0461(9) Uani 1 1 d . . . . .
H18A H 0.263270 0.242339 0.339638 0.055 Uiso 1 1 calc R U . . .
C19 C 0.4277(6) 0.2957(3) 0.2595(2) 0.0489(10) Uani 1 1 d . . . . .
H19A H 0.338086 0.293319 0.230885 0.059 Uiso 1 1 calc R U . . .
C38 C 0.1656(6) 0.7112(4) 0.41770(19) 0.0494(10) Uani 1 1 d . . . . .
H38A H 0.146191 0.677835 0.460689 0.059 Uiso 1 1 calc R U . . .
O13 O 0.9641(6) 0.3824(5) 0.19850(18) 0.122(2) Uani 1 1 d . . . . .
C8 C 1.0164(7) -0.0831(3) 0.1256(2) 0.0573(11) Uani 1 1 d . . . . .
H8A H 1.075274 -0.144705 0.119393 0.086 Uiso 1 1 calc R U . . .
H8B H 0.958105 -0.093317 0.168574 0.086 Uiso 1 1 calc R U . . .
H8C H 0.922356 -0.061877 0.095414 0.086 Uiso 1 1 calc R U . . .
C40 C 0.0498(6) 0.7627(4) 0.3137(2) 0.0569(12) Uani 1 1 d . . . . .
H40A H -0.046529 0.764553 0.286841 0.068 Uiso 1 1 calc R U . . .
C30 C 0.5606(8) 0.8504(3) 0.0491(2) 0.0614(12) Uani 1 1 d . . . . .
H30A H 0.572730 0.919443 0.049677 0.092 Uiso 1 1 calc R U . . .
H30B H 0.666603 0.829510 0.024159 0.092 Uiso 1 1 calc R U . . .
H30C H 0.446473 0.842552 0.030155 0.092 Uiso 1 1 calc R U . . .
C39 C 0.0239(6) 0.7155(5) 0.3774(2) 0.0653(14) Uani 1 1 d . . . . .
H39A H -0.090699 0.686050 0.393660 0.078 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
O10 C14 1.249(4) . ?
O10 H10 0.8200 . ?
O9 C14 1.246(4) . ?
O3 C33 1.219(4) . ?
O8 N10 1.249(4) . ?
O2 C11 1.214(4) . ?
O1 C12 1.208(4) . ?
O4 C28 1.212(4) . ?
O7 N10 1.242(4) . ?
N6 C33 1.376(4) . ?
N6 C28 1.390(4) . ?
N6 H31A 0.8600 . ?
N3 C12 1.372(4) . ?
N3 C11 1.378(5) . ?
N3 H3A 0.8600 . ?
N1 C22 1.452(4) . ?
N1 H1A 0.8600 . ?
N1 H1B 0.8600 . ?
O14 N5 1.205(4) . ?
N2 C2 1.469(4) . ?
N2 H2A 0.8600 . ?
N2 H2B 0.8600 . ?
N5 O13 1.203(5) . ?
N5 C15 1.469(5) . ?
O11 C35 1.215(5) . ?
O11 H11 0.8200 . ?
C35 O12 1.194(5) . ?
C35 C36 1.455(5) . ?
C26 C24 1.384(5) . ?
C26 C25 1.395(5) . ?
C26 C27 1.536(4) . ?
C16 C15 1.381(5) . ?
C16 C17 1.392(5) . ?
C16 C14 1.519(4) . ?
C11 C9 1.492(5) . ?
C33 C32 1.478(5) . ?
C2 C3 1.369(5) . ?
C2 C1 1.370(5) . ?
C15 C20 1.387(5) . ?
C28 C27 1.538(5) . ?
C5 C4 1.382(5) . ?
C5 C6 1.394(5) . ?
C5 C13 1.541(5) . ?
C22 C23 1.369(5) . ?
C22 C21 1.384(5) . ?
C37 C36 1.380(5) . ?
C37 C38 1.393(5) . ?
C37 N10 1.516(5) . ?
C13 C10 1.537(5) . ?
C13 C12 1.537(5) . ?
C13 C7 1.553(5) . ?
C27 C34 1.524(5) . ?
C27 C29 1.548(5) . ?
C4 C3 1.382(5) . ?
C4 H4A 0.9300 . ?
C36 C41 1.382(5) . ?
C3 H3B 0.9300 . ?
C1 C6 1.395(5) . ?
C1 H1C 0.9300 . ?
C24 C23 1.391(5) . ?
C24 H24A 0.9300 . ?
C34 C32 1.512(5) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C10 C9 1.521(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C6 H6A 0.9300 . ?
C21 C25 1.369(5) . ?
C21 H21A 0.9300 . ?
C17 C18 1.375(5) . ?
C17 H17A 0.9300 . ?
C23 H23A 0.9300 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C20 C19 1.375(6) . ?
C20 H20A 0.9300 . ?
C25 H25A 0.9300 . ?
C29 C30 1.525(5) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C7 C8 1.524(6) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C41 C40 1.365(6) . ?
C41 H41A 0.9300 . ?
C18 C19 1.371(6) . ?
C18 H18A 0.9300 . ?
C19 H19A 0.9300 . ?
C38 C39 1.375(6) . ?
C38 H38A 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C40 C39 1.369(7) . ?
C40 H40A 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C39 H39A 0.9300 . ?

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
C14 O10 H10 109.5 . . ?
C33 N6 C28 127.3(3) . . ?
C33 N6 H31A 116.3 . . ?
C28 N6 H31A 116.3 . . ?
C12 N3 C11 128.4(3) . . ?
C12 N3 H3A 115.8 . . ?
C11 N3 H3A 115.8 . . ?
C22 N1 H1A 120.0 . . ?
C22 N1 H1B 120.0 . . ?
H1A N1 H1B 120.0 . . ?
C2 N2 H2A 120.0 . . ?
C2 N2 H2B 120.0 . . ?
H2A N2 H2B 120.0 . . ?
O13 N5 O14 122.7(4) . . ?
O13 N5 C15 118.5(4) . . ?
O14 N5 C15 118.8(3) . . ?
C35 O11 H11 109.5 . . ?
O12 C35 O11 122.2(4) . . ?
O12 C35 C36 119.6(4) . . ?
O11 C35 C36 118.2(3) . . ?
C24 C26 C25 117.3(3) . . ?
C24 C26 C27 122.4(3) . . ?
C25 C26 C27 120.2(3) . . ?
C15 C16 C17 116.5(3) . . ?
C15 C16 C14 126.1(3) . . ?
C17 C16 C14 117.3(3) . . ?
O9 C14 O10 125.6(3) . . ?
O9 C14 C16 117.8(3) . . ?
O10 C14 C16 116.5(3) . . ?
O2 C11 N3 120.1(3) . . ?
O2 C11 C9 123.2(3) . . ?
N3 C11 C9 116.7(3) . . ?
O3 C33 N6 119.5(3) . . ?
O3 C33 C32 123.0(3) . . ?
N6 C33 C32 117.5(3) . . ?
C3 C2 C1 121.3(3) . . ?
C3 C2 N2 119.3(3) . . ?
C1 C2 N2 119.4(3) . . ?
C16 C15 C20 123.1(3) . . ?
C16 C15 N5 119.9(3) . . ?
C20 C15 N5 117.0(3) . . ?
O4 C28 N6 119.5(3) . . ?
O4 C28 C27 124.0(3) . . ?
N6 C28 C27 116.4(3) . . ?
C4 C5 C6 117.7(3) . . ?
C4 C5 C13 122.9(3) . . ?
C6 C5 C13 119.3(3) . . ?
C23 C22 C21 120.4(3) . . ?
C23 C22 N1 120.1(3) . . ?
C21 C22 N1 119.5(3) . . ?
C36 C37 C38 116.3(3) . . ?
C36 C37 N10 126.0(3) . . ?
C38 C37 N10 117.7(3) . . ?
C10 C13 C12 108.1(3) . . ?
C10 C13 C5 113.1(3) . . ?
C12 C13 C5 107.8(3) . . ?
C10 C13 C7 110.7(3) . . ?
C12 C13 C7 107.8(3) . . ?
C5 C13 C7 109.2(3) . . ?
C34 C27 C26 113.6(3) . . ?
C34 C27 C28 107.7(3) . . ?
C26 C27 C28 107.6(3) . . ?
C34 C27 C29 111.6(3) . . ?
C26 C27 C29 106.7(3) . . ?
C28 C27 C29 109.6(3) . . ?
O1 C12 N3 119.6(3) . . ?
O1 C12 C13 123.0(3) . . ?
N3 C12 C13 117.4(3) . . ?
O7 N10 O8 125.7(3) . . ?
O7 N10 C37 117.9(3) . . ?
O8 N10 C37 116.3(3) . . ?
C5 C4 C3 121.5(3) . . ?
C5 C4 H4A 119.3 . . ?
C3 C4 H4A 119.3 . . ?
C37 C36 C41 123.2(4) . . ?
C37 C36 C35 120.3(3) . . ?
C41 C36 C35 116.5(3) . . ?
C2 C3 C4 119.5(3) . . ?
C2 C3 H3B 120.2 . . ?
C4 C3 H3B 120.2 . . ?
C2 C1 C6 118.7(3) . . ?
C2 C1 H1C 120.6 . . ?
C6 C1 H1C 120.6 . . ?
C26 C24 C23 121.7(3) . . ?
C26 C24 H24A 119.2 . . ?
C23 C24 H24A 119.2 . . ?
C32 C34 C27 113.2(3) . . ?
C32 C34 H34A 108.9 . . ?
C27 C34 H34A 108.9 . . ?
C32 C34 H34B 108.9 . . ?
C27 C34 H34B 108.9 . . ?
H34A C34 H34B 107.8 . . ?
C9 C10 C13 112.9(3) . . ?
C9 C10 H10A 109.0 . . ?
C13 C10 H10A 109.0 . . ?
C9 C10 H10B 109.0 . . ?
C13 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
C5 C6 C1 121.3(3) . . ?
C5 C6 H6A 119.3 . . ?
C1 C6 H6A 119.3 . . ?
C25 C21 C22 119.7(3) . . ?
C25 C21 H21A 120.2 . . ?
C22 C21 H21A 120.2 . . ?
C18 C17 C16 121.0(3) . . ?
C18 C17 H17A 119.5 . . ?
C16 C17 H17A 119.5 . . ?
C22 C23 C24 119.2(3) . . ?
C22 C23 H23A 120.4 . . ?
C24 C23 H23A 120.4 . . ?
C11 C9 C10 112.8(3) . . ?
C11 C9 H9A 109.0 . . ?
C10 C9 H9A 109.0 . . ?
C11 C9 H9B 109.0 . . ?
C10 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
C33 C32 C34 114.3(3) . . ?
C33 C32 H32A 108.7 . . ?
C34 C32 H32A 108.7 . . ?
C33 C32 H32B 108.7 . . ?
C34 C32 H32B 108.7 . . ?
H32A C32 H32B 107.6 . . ?
C19 C20 C15 118.6(4) . . ?
C19 C20 H20A 120.7 . . ?
C15 C20 H20A 120.7 . . ?
C21 C25 C26 121.7(3) . . ?
C21 C25 H25A 119.2 . . ?
C26 C25 H25A 119.2 . . ?
C30 C29 C27 116.3(3) . . ?
C30 C29 H29A 108.2 . . ?
C27 C29 H29A 108.2 . . ?
C30 C29 H29B 108.2 . . ?
C27 C29 H29B 108.2 . . ?
H29A C29 H29B 107.4 . . ?
C8 C7 C13 114.3(3) . . ?
C8 C7 H7A 108.7 . . ?
C13 C7 H7A 108.7 . . ?
C8 C7 H7B 108.7 . . ?
C13 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
C40 C41 C36 118.6(4) . . ?
C40 C41 H41A 120.7 . . ?
C36 C41 H41A 120.7 . . ?
C19 C18 C17 121.0(4) . . ?
C19 C18 H18A 119.5 . . ?
C17 C18 H18A 119.5 . . ?
C18 C19 C20 119.7(3) . . ?
C18 C19 H19A 120.2 . . ?
C20 C19 H19A 120.2 . . ?
C39 C38 C37 121.1(4) . . ?
C39 C38 H38A 119.5 . . ?
C37 C38 H38A 119.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C41 C40 C39 120.1(4) . . ?
C41 C40 H40A 119.9 . . ?
C39 C40 H40A 119.9 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C40 C39 C38 120.7(4) . . ?
C40 C39 H39A 119.7 . . ?
C38 C39 H39A 119.7 . . ?

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
C38 H38A O9 0.93 2.49 3.388(5) 162.4 2_666 yes
O11 H11 O8 0.82 2.60 3.130(4) 123.4 . yes
N1 H1B O9 0.86 2.24 2.763(4) 119.5 . yes

_refine_diff_density_max         3.115
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.080



####################################################################### 
# 
# 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_1_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2363699'
loop_
_audit_author_name
_audit_author_address
'Ying Qi'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2024-06-19 deposited with the CCDC.	2024-12-12 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            'C21 H24 N2 O4'
_chemical_formula_weight         368.42

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
H H 0.0000 0.0000 '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/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   16.904(5)
_cell_length_b                   6.4769(17)
_cell_length_c                   17.825(5)
_cell_angle_alpha                90
_cell_angle_beta                 101.367(8)
_cell_angle_gamma                90
_cell_volume                     1913.3(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(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    1.279
_exptl_crystal_F_000             784
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.089
_shelx_estimated_absorpt_T_min   0.982
_shelx_estimated_absorpt_T_max   0.991
_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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15100
_diffrn_reflns_av_unetI/netI     0.0754
_diffrn_reflns_av_R_equivalents  0.0954
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.853
_diffrn_reflns_theta_max         23.629
_diffrn_reflns_theta_full        23.629
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.982
_reflns_number_total             2822
_reflns_number_gt                1752
_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 2014/4 (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)+(0.1099P)²+3.3133P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2822
_refine_ls_number_parameters     245
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1333
_refine_ls_R_factor_gt           0.0835
_refine_ls_wR_factor_ref         0.2499
_refine_ls_wR_factor_gt          0.2188
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.070
_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 0.4677(2) 0.5188(6) 0.6302(2) 0.0467(10) Uani 1 1 d . . . . .
H1 H 0.441523 0.446884 0.654300 0.070 Uiso 1 1 calc R U . . .
O2 O 0.4429(2) 0.8151(6) 0.5692(2) 0.0438(10) Uani 1 1 d . . . . .
O3 O 0.9124(3) 0.6035(6) 0.8786(2) 0.0553(11) Uani 1 1 d . . . . .
N2 N 0.5631(2) 0.7711(6) 0.4860(2) 0.0340(10) Uani 1 1 d . . . . .
H2A H 0.524053 0.684363 0.482368 0.041 Uiso 1 1 calc R U . . .
H2B H 0.554960 0.890546 0.464804 0.041 Uiso 1 1 calc R U . . .
N1 N 0.9283(3) 0.7271(7) 0.7630(3) 0.0553(14) Uani 1 1 d . . . . .
H1A H 0.947452 0.839709 0.784887 0.066 Uiso 1 1 calc R U . . .
C21 C 0.6426(3) 0.7163(7) 0.5279(3) 0.0314(12) Uani 1 1 d . . . . .
C6 C 0.4014(3) 0.7818(8) 0.6886(3) 0.0342(12) Uani 1 1 d . . . . .
O4 O 0.9582(3) 0.8548(8) 0.6564(3) 0.0815(15) Uani 1 1 d . . . . .
C16 C 0.7964(3) 0.5990(8) 0.6058(3) 0.0356(13) Uani 1 1 d . . . . .
C8 C 0.4396(3) 0.6990(8) 0.6247(3) 0.0326(12) Uani 1 1 d . . . . .
C18 C 0.7822(3) 0.7914(8) 0.5718(3) 0.0409(13) Uani 1 1 d . . . . .
H18A H 0.825019 0.883307 0.575362 0.049 Uiso 1 1 calc R U . . .
C19 C 0.7067(3) 0.8524(8) 0.5329(3) 0.0395(13) Uani 1 1 d . . . . .
H19A H 0.699198 0.982393 0.510437 0.047 Uiso 1 1 calc R U . . .
C10 C 0.9011(3) 0.5795(8) 0.8093(3) 0.0399(13) Uani 1 1 d . . . . .
C20 C 0.6541(3) 0.5246(8) 0.5612(3) 0.0408(13) Uani 1 1 d . . . . .
H20A H 0.611099 0.433142 0.557883 0.049 Uiso 1 1 calc R U . . .
C17 C 0.7309(3) 0.4691(8) 0.6002(3) 0.0420(14) Uani 1 1 d . . . . .
H17A H 0.738238 0.339758 0.623147 0.050 Uiso 1 1 calc R U . . .
C7 C 0.3973(3) 0.6563(9) 0.7510(3) 0.0425(14) Uani 1 1 d . . . . .
H7A H 0.416418 0.521533 0.752120 0.051 Uiso 1 1 calc R U . . .
C13 C 0.8836(3) 0.5321(8) 0.6411(3) 0.0394(13) Uani 1 1 d . . . . .
C9 C 0.9275(3) 0.7102(9) 0.6860(3) 0.0455(14) Uani 1 1 d . . . . .
C12 C 0.8853(4) 0.3467(8) 0.6957(3) 0.0470(15) Uani 1 1 d . . . . .
H12A H 0.849071 0.241065 0.670155 0.056 Uiso 1 1 calc R U . . .
H12B H 0.939339 0.289195 0.706241 0.056 Uiso 1 1 calc R U . . .
C5 C 0.3738(3) 0.9846(8) 0.6877(3) 0.0472(15) Uani 1 1 d . . . . .
H5A H 0.377423 1.070844 0.646789 0.057 Uiso 1 1 calc R U . . .
C11 C 0.8615(4) 0.3995(8) 0.7705(3) 0.0509(16) Uani 1 1 d . . . . .
H11A H 0.803644 0.422033 0.761016 0.061 Uiso 1 1 calc R U . . .
H11B H 0.873167 0.281698 0.804420 0.061 Uiso 1 1 calc R U . . .
C2 C 0.3648(4) 0.7301(10) 0.8116(3) 0.0542(16) Uani 1 1 d . . . . .
C4 C 0.3412(4) 1.0568(10) 0.7478(4) 0.0598(17) Uani 1 1 d . . . . .
H4A H 0.321905 1.191463 0.746926 0.072 Uiso 1 1 calc R U . . .
C3 C 0.3370(4) 0.9304(11) 0.8090(4) 0.0616(18) Uani 1 1 d . . . . .
H3A H 0.315073 0.981168 0.849196 0.074 Uiso 1 1 calc R U . . .
C14 C 0.9297(4) 0.4871(10) 0.5749(4) 0.0599(18) Uani 1 1 d . . . . .
H14A H 0.928400 0.610317 0.543712 0.072 Uiso 1 1 calc R U . . .
H14B H 0.985712 0.458138 0.597044 0.072 Uiso 1 1 calc R U . . .
C1 C 0.3619(5) 0.5938(13) 0.8804(4) 0.084(2) Uani 1 1 d . . . . .
H1B H 0.383514 0.460203 0.872664 0.126 Uiso 1 1 calc R U . . .
H1C H 0.393374 0.655687 0.925550 0.126 Uiso 1 1 calc R U . . .
H1D H 0.307007 0.579531 0.886569 0.126 Uiso 1 1 calc R U . . .
C15 C 0.8965(5) 0.3113(12) 0.5244(4) 0.081(2) Uani 1 1 d . . . . .
H15A H 0.927752 0.293383 0.485423 0.121 Uiso 1 1 calc R U . . .
H15B H 0.898791 0.187506 0.554373 0.121 Uiso 1 1 calc R U . . .
H15C H 0.841399 0.339897 0.500966 0.121 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 C8 1.257(6) . ?
O1 H1 0.8200 . ?
O2 C8 1.252(6) . ?
O3 C10 1.222(6) . ?
N2 C21 1.447(6) . ?
N2 H2A 0.8600 . ?
N2 H2B 0.8600 . ?
N1 C9 1.374(7) . ?
N1 C10 1.399(7) . ?
N1 H1A 0.8600 . ?
C21 C20 1.373(7) . ?
C21 C19 1.386(7) . ?
C6 C7 1.390(7) . ?
C6 C5 1.393(7) . ?
C6 C8 1.514(7) . ?
O4 C9 1.237(7) . ?
C16 C17 1.379(7) . ?
C16 C18 1.386(7) . ?
C16 C13 1.545(7) . ?
C18 C19 1.384(7) . ?
C18 H18A 0.9300 . ?
C19 H19A 0.9300 . ?
C10 C11 1.450(7) . ?
C20 C17 1.394(7) . ?
C20 H20A 0.9300 . ?
C17 H17A 0.9300 . ?
C7 C2 1.390(8) . ?
C7 H7A 0.9300 . ?
C13 C9 1.513(8) . ?
C13 C12 1.543(7) . ?
C13 C14 1.564(8) . ?
C12 C11 1.506(8) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C5 C4 1.380(8) . ?
C5 H5A 0.9300 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C2 C3 1.377(9) . ?
C2 C1 1.520(8) . ?
C4 C3 1.376(9) . ?
C4 H4A 0.9300 . ?
C3 H3A 0.9300 . ?
C14 C15 1.490(9) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 H1D 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 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
C8 O1 H1 109.5 . . ?
C21 N2 H2A 120.0 . . ?
C21 N2 H2B 120.0 . . ?
H2A N2 H2B 120.0 . . ?
C9 N1 C10 126.5(5) . . ?
C9 N1 H1A 116.7 . . ?
C10 N1 H1A 116.7 . . ?
C20 C21 C19 120.4(5) . . ?
C20 C21 N2 118.8(4) . . ?
C19 C21 N2 120.8(4) . . ?
C7 C6 C5 119.4(5) . . ?
C7 C6 C8 119.4(5) . . ?
C5 C6 C8 121.1(5) . . ?
C17 C16 C18 116.7(5) . . ?
C17 C16 C13 123.1(5) . . ?
C18 C16 C13 120.0(5) . . ?
O2 C8 O1 123.0(5) . . ?
O2 C8 C6 118.3(4) . . ?
O1 C8 C6 118.7(4) . . ?
C19 C18 C16 122.7(5) . . ?
C19 C18 H18A 118.7 . . ?
C16 C18 H18A 118.7 . . ?
C18 C19 C21 118.8(5) . . ?
C18 C19 H19A 120.6 . . ?
C21 C19 H19A 120.6 . . ?
O3 C10 N1 120.3(5) . . ?
O3 C10 C11 123.4(5) . . ?
N1 C10 C11 116.3(5) . . ?
C21 C20 C17 119.1(5) . . ?
C21 C20 H20A 120.4 . . ?
C17 C20 H20A 120.4 . . ?
C16 C17 C20 122.4(5) . . ?
C16 C17 H17A 118.8 . . ?
C20 C17 H17A 118.8 . . ?
C2 C7 C6 120.7(5) . . ?
C2 C7 H7A 119.6 . . ?
C6 C7 H7A 119.6 . . ?
C9 C13 C12 108.2(4) . . ?
C9 C13 C16 109.3(4) . . ?
C12 C13 C16 111.9(4) . . ?
C9 C13 C14 106.0(5) . . ?
C12 C13 C14 112.4(5) . . ?
C16 C13 C14 108.8(4) . . ?
O4 C9 N1 116.3(5) . . ?
O4 C9 C13 123.7(5) . . ?
N1 C9 C13 119.8(5) . . ?
C11 C12 C13 114.0(4) . . ?
C11 C12 H12A 108.7 . . ?
C13 C12 H12A 108.7 . . ?
C11 C12 H12B 108.7 . . ?
C13 C12 H12B 108.7 . . ?
H12A C12 H12B 107.6 . . ?
C4 C5 C6 119.7(5) . . ?
C4 C5 H5A 120.2 . . ?
C6 C5 H5A 120.2 . . ?
C10 C11 C12 115.2(5) . . ?
C10 C11 H11A 108.5 . . ?
C12 C11 H11A 108.5 . . ?
C10 C11 H11B 108.5 . . ?
C12 C11 H11B 108.5 . . ?
H11A C11 H11B 107.5 . . ?
C3 C2 C7 118.8(6) . . ?
C3 C2 C1 120.6(6) . . ?
C7 C2 C1 120.6(6) . . ?
C3 C4 C5 120.3(6) . . ?
C3 C4 H4A 119.9 . . ?
C5 C4 H4A 119.9 . . ?
C4 C3 C2 121.1(6) . . ?
C4 C3 H3A 119.4 . . ?
C2 C3 H3A 119.4 . . ?
C15 C14 C13 114.4(5) . . ?
C15 C14 H14A 108.7 . . ?
C13 C14 H14A 108.7 . . ?
C15 C14 H14B 108.7 . . ?
C13 C14 H14B 108.7 . . ?
H14A C14 H14B 107.6 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1D 109.5 . . ?
H1B C1 H1D 109.5 . . ?
H1C C1 H1D 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?

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
C20 H20A O3 0.93 2.49 3.214(7) 135.3 2_646 yes
N1 H1A O1 0.86 2.20 2.994(6) 153.6 2_656 yes
N2 H2B O2 0.86 2.00 2.850(5) 168.0 3_676 yes
C20 H20A O3 0.93 2.49 3.214(7) 135.3 2_646 yes
N1 H1A O1 0.86 2.20 2.994(6) 153.6 2_656 yes
N2 H2B O2 0.86 2.00 2.850(5) 168.0 3_676 yes
C20 H20A O3 0.93 2.49 3.214(7) 135.3 2_646 yes
N1 H1A O1 0.86 2.20 2.994(6) 153.6 2_656 yes
N2 H2B O2 0.86 2.00 2.850(5) 168.0 3_676 yes
N2 H2B O2 0.86 2.00 2.850(5) 168.0 3_676 yes
N1 H1A O1 0.86 2.20 2.994(6) 153.6 2_656 yes
C20 H20A O3 0.93 2.49 3.214(7) 135.3 2_646 yes
N2 H2B O2 0.86 2.00 2.850(5) 168.0 3_676 yes
N1 H1A O1 0.86 2.20 2.994(6) 153.6 2_656 yes
C20 H20A O3 0.93 2.49 3.214(7) 135.3 2_646 yes
N2 H2B O2 0.86 2.00 2.850(5) 168.0 3_676 yes
N1 H1A O1 0.86 2.20 2.994(6) 153.6 2_656 yes
C20 H20A O3 0.93 2.49 3.214(7) 135.3 2_646 yes

_refine_diff_density_max         0.716
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.068



