# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1915292'
loop_
_audit_author_name
_audit_author_address
'zhan-yong wang'
;XINXIANG UNIVERSITY
China
;
_audit_update_record             
;
2019-05-10 deposited with the CCDC.	2020-06-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H23 N3 O3'
_chemical_formula_weight         437.48

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

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.6100(12)
_cell_length_b                   9.0183(10)
_cell_length_c                   23.470(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.891(2)
_cell_angle_gamma                90
_cell_volume                     2218.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1695
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      27.11

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_F_000             920
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.087
_shelx_estimated_absorpt_T_min   0.978
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   none
_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10971
_diffrn_reflns_av_unetI/netI     0.0797
_diffrn_reflns_av_R_equivalents  0.0601
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.814
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3907
_reflns_number_gt                2189
_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0611P)²] 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         3907
_refine_ls_number_parameters     298
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1209
_refine_ls_R_factor_gt           0.0591
_refine_ls_wR_factor_ref         0.1328
_refine_ls_wR_factor_gt          0.1131
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_restrained_S_all      0.959
_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 0.8832(5) 0.5077(6) 0.3593(4) 0.166(4) Uani 1 1 d . . . . .
H1A H 0.936061 0.589944 0.366678 0.199 Uiso 1 1 calc R U . . .
C2 C 0.8689(8) 0.4432(12) 0.3066(4) 0.208(6) Uani 1 1 d . . . . .
H2A H 0.917856 0.473863 0.279155 0.249 Uiso 1 1 calc R U . . .
C3 C 0.7824(5) 0.3339(9) 0.2948(2) 0.165(3) Uani 1 1 d . . . . .
H3A H 0.767312 0.294283 0.257751 0.198 Uiso 1 1 calc R U . . .
C4 C 0.7166(3) 0.2799(5) 0.33567(16) 0.0799(12) Uani 1 1 d . . . . .
H4A H 0.658829 0.202714 0.326577 0.096 Uiso 1 1 calc R U . . .
C5 C 0.7349(3) 0.3383(3) 0.38984(15) 0.0504(8) Uani 1 1 d . . . . .
C6 C 0.8203(3) 0.4532(4) 0.4023(2) 0.0955(15) Uani 1 1 d . . . . .
H6 H 0.835522 0.493623 0.439193 0.115 Uiso 1 1 calc R U . . .
C7 C 0.6658(2) 0.2769(3) 0.43531(13) 0.0485(8) Uani 1 1 d . . . . .
H7A H 0.693947 0.175737 0.443532 0.058 Uiso 1 1 calc R U . . .
H7B H 0.688782 0.334211 0.470340 0.058 Uiso 1 1 calc R U . . .
C8 C 0.4545(2) 0.1531(3) 0.41267(11) 0.0342(6) Uani 1 1 d . . . . .
C9 C 0.3130(2) 0.2001(3) 0.40269(10) 0.0298(6) Uani 1 1 d . . . . .
C10 C 0.3216(2) 0.3666(3) 0.40615(10) 0.0310(6) Uani 1 1 d . . . . .
C11 C 0.2297(3) 0.4751(3) 0.40293(11) 0.0417(7) Uani 1 1 d . . . . .
H11A H 0.143729 0.449966 0.398322 0.050 Uiso 1 1 calc R U . . .
C12 C 0.2672(3) 0.6231(3) 0.40665(12) 0.0516(8) Uani 1 1 d . . . . .
H12A H 0.205820 0.697554 0.403585 0.062 Uiso 1 1 calc R U . . .
C13 C 0.3944(3) 0.6599(3) 0.41483(12) 0.0511(8) Uani 1 1 d . . . . .
H13A H 0.417970 0.759328 0.416967 0.061 Uiso 1 1 calc R U . . .
C14 C 0.4884(3) 0.5517(3) 0.41997(12) 0.0455(8) Uani 1 1 d . . . . .
H14A H 0.574488 0.576619 0.426185 0.055 Uiso 1 1 calc R U . . .
C15 C 0.4496(2) 0.4064(3) 0.41553(10) 0.0341(6) Uani 1 1 d . . . . .
C16 C 0.2988(3) 0.1534(3) 0.50669(11) 0.0421(7) Uani 1 1 d . . . . .
H16A H 0.384713 0.156414 0.522562 0.051 Uiso 1 1 calc R U . . .
C17 C 0.2026(3) 0.1691(3) 0.53690(12) 0.0451(7) Uani 1 1 d . . . . .
H17A H 0.210438 0.180335 0.576678 0.054 Uiso 1 1 calc R U . . .
C18 C 0.0858(3) 0.1655(3) 0.49753(11) 0.0382(7) Uani 1 1 d . . . . .
C19 C 0.0477(2) 0.0890(3) 0.39223(11) 0.0383(7) Uani 1 1 d . . . . .
H19A H -0.041980 0.117469 0.390489 0.046 Uiso 1 1 calc R U . . .
C20 C 0.0982(2) 0.1523(3) 0.34065(11) 0.0407(7) Uani 1 1 d . . . . .
H20A H 0.077134 0.256894 0.337267 0.049 Uiso 1 1 calc R U . . .
H20B H 0.056571 0.103138 0.306024 0.049 Uiso 1 1 calc R U . . .
C21 C 0.2438(2) 0.1336(3) 0.34501(10) 0.0336(6) Uani 1 1 d . . . . .
H21A H 0.260910 0.026787 0.346435 0.040 Uiso 1 1 calc R U . . .
C22 C 0.2953(3) 0.1932(3) 0.29296(11) 0.0387(7) Uani 1 1 d . . . . .
C23 C 0.3926(3) 0.1181(4) 0.27238(12) 0.0521(8) Uani 1 1 d . . . . .
H23A H 0.427322 0.034149 0.291766 0.063 Uiso 1 1 calc R U . . .
C24 C 0.4393(3) 0.1652(5) 0.22359(14) 0.0697(10) Uani 1 1 d . . . . .
H24A H 0.504758 0.113035 0.210439 0.084 Uiso 1 1 calc R U . . .
C25 C 0.3888(4) 0.2891(5) 0.19462(14) 0.0729(11) Uani 1 1 d . . . . .
H25A H 0.419817 0.321021 0.161756 0.088 Uiso 1 1 calc R U . . .
C26 C 0.2934(4) 0.3647(4) 0.21412(14) 0.0780(11) Uani 1 1 d . . . . .
H26A H 0.259069 0.448547 0.194455 0.094 Uiso 1 1 calc R U . . .
C27 C 0.2468(3) 0.3181(3) 0.26307(13) 0.0623(9) Uani 1 1 d . . . . .
H27A H 0.181805 0.371512 0.276054 0.075 Uiso 1 1 calc R U . . .
N1 N 0.52687(18) 0.2776(2) 0.41976(9) 0.0370(6) Uani 1 1 d . . . . .
N2 N 0.25442(18) 0.1323(2) 0.44949(9) 0.0339(5) Uani 1 1 d . . . . .
N3 N 0.12204(18) 0.1525(2) 0.44371(9) 0.0350(5) Uani 1 1 d . . . . .
O1 O 0.49371(16) 0.0262(2) 0.41388(8) 0.0468(5) Uani 1 1 d . . . . .
O2 O -0.02736(18) 0.1701(2) 0.50518(8) 0.0508(5) Uani 1 1 d . . . . .
O3 O 0.05676(16) -0.0653(2) 0.39060(8) 0.0502(5) Uani 1 1 d . . . . .
H3B H 0.047989 -0.099610 0.422110 0.075 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
C1 C2 1.353(12) . ?
C1 C6 1.384(7) . ?
C1 H1A 0.9300 . ?
C2 C3 1.346(12) . ?
C2 H2A 0.9300 . ?
C3 C4 1.362(6) . ?
C3 H3A 0.9300 . ?
C4 C5 1.362(4) . ?
C4 H4A 0.9300 . ?
C5 C6 1.378(4) . ?
C5 C7 1.492(4) . ?
C6 H6 0.9300 . ?
C7 N1 1.462(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 O1 1.216(3) . ?
C8 N1 1.356(3) . ?
C8 C9 1.542(3) . ?
C9 N2 1.476(3) . ?
C9 C10 1.506(3) . ?
C9 C21 1.557(3) . ?
C10 C11 1.376(3) . ?
C10 C15 1.389(3) . ?
C11 C12 1.392(4) . ?
C11 H11A 0.9300 . ?
C12 C13 1.374(4) . ?
C12 H12A 0.9300 . ?
C13 C14 1.387(4) . ?
C13 H13A 0.9300 . ?
C14 C15 1.372(3) . ?
C14 H14A 0.9300 . ?
C15 N1 1.417(3) . ?
C16 C17 1.337(4) . ?
C16 N2 1.366(3) . ?
C16 H16A 0.9300 . ?
C17 C18 1.427(4) . ?
C17 H17A 0.9300 . ?
C18 O2 1.242(3) . ?
C18 N3 1.381(3) . ?
C19 O3 1.396(3) . ?
C19 N3 1.454(3) . ?
C19 C20 1.509(3) . ?
C19 H19A 0.9800 . ?
C20 C21 1.541(3) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.512(3) . ?
C21 H21A 0.9800 . ?
C22 C27 1.384(4) . ?
C22 C23 1.382(4) . ?
C23 C24 1.383(4) . ?
C23 H23A 0.9300 . ?
C24 C25 1.373(5) . ?
C24 H24A 0.9300 . ?
C25 C26 1.358(5) . ?
C25 H25A 0.9300 . ?
C26 C27 1.385(4) . ?
C26 H26A 0.9300 . ?
C27 H27A 0.9300 . ?
N2 N3 1.402(3) . ?
O3 H3B 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
C2 C1 C6 121.0(7) . . ?
C2 C1 H1A 119.5 . . ?
C6 C1 H1A 119.5 . . ?
C3 C2 C1 118.7(7) . . ?
C3 C2 H2A 120.7 . . ?
C1 C2 H2A 120.7 . . ?
C2 C3 C4 121.6(8) . . ?
C2 C3 H3A 119.2 . . ?
C4 C3 H3A 119.2 . . ?
C3 C4 C5 120.3(5) . . ?
C3 C4 H4A 119.8 . . ?
C5 C4 H4A 119.8 . . ?
C4 C5 C6 118.9(4) . . ?
C4 C5 C7 120.6(3) . . ?
C6 C5 C7 120.5(3) . . ?
C5 C6 C1 119.2(5) . . ?
C5 C6 H6 120.4 . . ?
C1 C6 H6 120.4 . . ?
N1 C7 C5 114.1(2) . . ?
N1 C7 H7A 108.7 . . ?
C5 C7 H7A 108.7 . . ?
N1 C7 H7B 108.7 . . ?
C5 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
O1 C8 N1 126.2(2) . . ?
O1 C8 C9 125.7(2) . . ?
N1 C8 C9 108.1(2) . . ?
N2 C9 C10 113.7(2) . . ?
N2 C9 C8 106.56(19) . . ?
C10 C9 C8 102.5(2) . . ?
N2 C9 C21 106.94(18) . . ?
C10 C9 C21 116.6(2) . . ?
C8 C9 C21 110.1(2) . . ?
C11 C10 C15 119.5(2) . . ?
C11 C10 C9 132.1(2) . . ?
C15 C10 C9 108.4(2) . . ?
C10 C11 C12 119.1(2) . . ?
C10 C11 H11A 120.5 . . ?
C12 C11 H11A 120.5 . . ?
C13 C12 C11 120.3(3) . . ?
C13 C12 H12A 119.8 . . ?
C11 C12 H12A 119.8 . . ?
C12 C13 C14 121.3(3) . . ?
C12 C13 H13A 119.3 . . ?
C14 C13 H13A 119.3 . . ?
C15 C14 C13 117.5(3) . . ?
C15 C14 H14A 121.2 . . ?
C13 C14 H14A 121.2 . . ?
C14 C15 C10 122.2(2) . . ?
C14 C15 N1 127.9(2) . . ?
C10 C15 N1 109.9(2) . . ?
C17 C16 N2 111.1(2) . . ?
C17 C16 H16A 124.4 . . ?
N2 C16 H16A 124.4 . . ?
C16 C17 C18 108.2(2) . . ?
C16 C17 H17A 125.9 . . ?
C18 C17 H17A 125.9 . . ?
O2 C18 N3 123.2(2) . . ?
O2 C18 C17 131.9(3) . . ?
N3 C18 C17 104.9(2) . . ?
O3 C19 N3 112.6(2) . . ?
O3 C19 C20 108.7(2) . . ?
N3 C19 C20 107.7(2) . . ?
O3 C19 H19A 109.3 . . ?
N3 C19 H19A 109.3 . . ?
C20 C19 H19A 109.3 . . ?
C19 C20 C21 112.4(2) . . ?
C19 C20 H20A 109.1 . . ?
C21 C20 H20A 109.1 . . ?
C19 C20 H20B 109.1 . . ?
C21 C20 H20B 109.1 . . ?
H20A C20 H20B 107.8 . . ?
C22 C21 C20 113.1(2) . . ?
C22 C21 C9 112.6(2) . . ?
C20 C21 C9 110.4(2) . . ?
C22 C21 H21A 106.8 . . ?
C20 C21 H21A 106.8 . . ?
C9 C21 H21A 106.8 . . ?
C27 C22 C23 117.5(3) . . ?
C27 C22 C21 123.1(3) . . ?
C23 C22 C21 119.4(2) . . ?
C24 C23 C22 121.5(3) . . ?
C24 C23 H23A 119.3 . . ?
C22 C23 H23A 119.3 . . ?
C25 C24 C23 119.8(3) . . ?
C25 C24 H24A 120.1 . . ?
C23 C24 H24A 120.1 . . ?
C26 C25 C24 119.8(3) . . ?
C26 C25 H25A 120.1 . . ?
C24 C25 H25A 120.1 . . ?
C25 C26 C27 120.5(4) . . ?
C25 C26 H26A 119.7 . . ?
C27 C26 H26A 119.7 . . ?
C22 C27 C26 121.0(3) . . ?
C22 C27 H27A 119.5 . . ?
C26 C27 H27A 119.5 . . ?
C8 N1 C15 111.1(2) . . ?
C8 N1 C7 123.9(2) . . ?
C15 N1 C7 124.8(2) . . ?
C16 N2 N3 105.4(2) . . ?
C16 N2 C9 123.6(2) . . ?
N3 N2 C9 113.91(18) . . ?
C18 N3 N2 109.8(2) . . ?
C18 N3 C19 127.0(2) . . ?
N2 N3 C19 115.86(19) . . ?
C19 O3 H3B 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 6.6(11) . . . . ?
C1 C2 C3 C4 -4.9(11) . . . . ?
C2 C3 C4 C5 1.5(8) . . . . ?
C3 C4 C5 C6 0.4(5) . . . . ?
C3 C4 C5 C7 -178.3(3) . . . . ?
C4 C5 C6 C1 1.2(5) . . . . ?
C7 C5 C6 C1 179.9(3) . . . . ?
C2 C1 C6 C5 -4.8(8) . . . . ?
C4 C5 C7 N1 -56.7(4) . . . . ?
C6 C5 C7 N1 124.7(3) . . . . ?
O1 C8 C9 N2 59.8(3) . . . . ?
N1 C8 C9 N2 -120.2(2) . . . . ?
O1 C8 C9 C10 179.5(2) . . . . ?
N1 C8 C9 C10 -0.5(3) . . . . ?
O1 C8 C9 C21 -55.8(3) . . . . ?
N1 C8 C9 C21 124.1(2) . . . . ?
N2 C9 C10 C11 -62.8(3) . . . . ?
C8 C9 C10 C11 -177.4(3) . . . . ?
C21 C9 C10 C11 62.3(4) . . . . ?
N2 C9 C10 C15 115.7(2) . . . . ?
C8 C9 C10 C15 1.1(3) . . . . ?
C21 C9 C10 C15 -119.2(2) . . . . ?
C15 C10 C11 C12 2.8(4) . . . . ?
C9 C10 C11 C12 -178.9(3) . . . . ?
C10 C11 C12 C13 -1.6(4) . . . . ?
C11 C12 C13 C14 -0.4(4) . . . . ?
C12 C13 C14 C15 1.2(4) . . . . ?
C13 C14 C15 C10 0.1(4) . . . . ?
C13 C14 C15 N1 -179.4(2) . . . . ?
C11 C10 C15 C14 -2.1(4) . . . . ?
C9 C10 C15 C14 179.2(2) . . . . ?
C11 C10 C15 N1 177.5(2) . . . . ?
C9 C10 C15 N1 -1.2(3) . . . . ?
N2 C16 C17 C18 -2.9(3) . . . . ?
C16 C17 C18 O2 176.9(3) . . . . ?
C16 C17 C18 N3 -2.1(3) . . . . ?
O3 C19 C20 C21 -69.8(3) . . . . ?
N3 C19 C20 C21 52.4(3) . . . . ?
C19 C20 C21 C22 178.6(2) . . . . ?
C19 C20 C21 C9 -54.2(3) . . . . ?
N2 C9 C21 C22 -179.6(2) . . . . ?
C10 C9 C21 C22 51.9(3) . . . . ?
C8 C9 C21 C22 -64.2(3) . . . . ?
N2 C9 C21 C20 53.0(3) . . . . ?
C10 C9 C21 C20 -75.5(3) . . . . ?
C8 C9 C21 C20 168.3(2) . . . . ?
C20 C21 C22 C27 35.6(3) . . . . ?
C9 C21 C22 C27 -90.5(3) . . . . ?
C20 C21 C22 C23 -142.1(2) . . . . ?
C9 C21 C22 C23 91.9(3) . . . . ?
C27 C22 C23 C24 -0.4(4) . . . . ?
C21 C22 C23 C24 177.4(2) . . . . ?
C22 C23 C24 C25 0.0(5) . . . . ?
C23 C24 C25 C26 0.1(5) . . . . ?
C24 C25 C26 C27 0.1(5) . . . . ?
C23 C22 C27 C26 0.6(4) . . . . ?
C21 C22 C27 C26 -177.1(3) . . . . ?
C25 C26 C27 C22 -0.5(5) . . . . ?
O1 C8 N1 C15 179.8(2) . . . . ?
C9 C8 N1 C15 -0.2(3) . . . . ?
O1 C8 N1 C7 -5.8(4) . . . . ?
C9 C8 N1 C7 174.3(2) . . . . ?
C14 C15 N1 C8 -179.6(2) . . . . ?
C10 C15 N1 C8 0.9(3) . . . . ?
C14 C15 N1 C7 6.0(4) . . . . ?
C10 C15 N1 C7 -173.5(2) . . . . ?
C5 C7 N1 C8 115.3(3) . . . . ?
C5 C7 N1 C15 -71.0(3) . . . . ?
C17 C16 N2 N3 6.6(3) . . . . ?
C17 C16 N2 C9 140.0(2) . . . . ?
C10 C9 N2 C16 -56.3(3) . . . . ?
C8 C9 N2 C16 55.8(3) . . . . ?
C21 C9 N2 C16 173.5(2) . . . . ?
C10 C9 N2 N3 73.7(2) . . . . ?
C8 C9 N2 N3 -174.17(19) . . . . ?
C21 C9 N2 N3 -56.5(2) . . . . ?
O2 C18 N3 N2 -172.9(2) . . . . ?
C17 C18 N3 N2 6.2(3) . . . . ?
O2 C18 N3 C19 -24.5(4) . . . . ?
C17 C18 N3 C19 154.6(2) . . . . ?
C16 N2 N3 C18 -7.9(3) . . . . ?
C9 N2 N3 C18 -146.5(2) . . . . ?
C16 N2 N3 C19 -160.2(2) . . . . ?
C9 N2 N3 C19 61.3(3) . . . . ?
O3 C19 N3 C18 -82.9(3) . . . . ?
C20 C19 N3 C18 157.3(2) . . . . ?
O3 C19 N3 N2 63.8(3) . . . . ?
C20 C19 N3 N2 -55.9(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
O3 H3B O2 0.82 1.87 2.685(3) 177.8 3_556
C16 H16A O1 0.93 2.45 3.111(3) 127.9 3_656

_refine_diff_density_max         0.192
_refine_diff_density_min         -0.205
_refine_diff_density_rms         0.041

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1991911'
loop_
_audit_author_name
_audit_author_address
'zhan-yong wang'
;Xinxiang University
China
;
_audit_update_record             
;
2020-03-21 deposited with the CCDC.	2020-06-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H23 N3 O3'
_chemical_formula_weight         437.48

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C2/c  '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   31.47(2)
_cell_length_b                   8.542(6)
_cell_length_c                   16.198(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.700(15)
_cell_angle_gamma                90.00
_cell_volume                     4332(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    774
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      18.11

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1840
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9747
_exptl_absorpt_correction_T_max  0.9824
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10555
_diffrn_reflns_av_R_equivalents  0.0701
_diffrn_reflns_av_sigmaI/netI    0.1126
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.47
_diffrn_reflns_theta_max         24.99
_reflns_number_total             3795
_reflns_number_gt                1830
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0100P)²+0.0200P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3795
_refine_ls_number_parameters     298
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.1305
_refine_ls_R_factor_gt           0.0517
_refine_ls_wR_factor_ref         0.1313
_refine_ls_wR_factor_gt          0.1073
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_restrained_S_all      0.951
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.19277(6) 0.2620(2) 0.08895(12) 0.0633(6) Uani 1 1 d . . .
O2 O 0.32338(6) 0.0501(2) 0.22698(13) 0.0731(6) Uani 1 1 d . . .
O3 O 0.23388(6) -0.1014(2) 0.32875(12) 0.0719(6) Uani 1 1 d . . .
H3B H 0.2577 -0.1278 0.3493 0.108 Uiso 1 1 calc R . .
N1 N 0.22388(7) -0.0656(2) 0.14154(14) 0.0510(6) Uani 1 1 d . . .
N2 N 0.25123(6) 0.0093(2) 0.20197(13) 0.0505(6) Uani 1 1 d U . .
C1 C 0.09451(9) 0.2553(3) -0.07787(18) 0.0546(7) Uani 1 1 d . . .
C2 C 0.06523(10) 0.2189(4) -0.02419(19) 0.0715(9) Uani 1 1 d . . .
H2A H 0.0737 0.1605 0.0230 0.086 Uiso 1 1 calc R . .
C3 C 0.02347(11) 0.2667(4) -0.0385(2) 0.0882(11) Uani 1 1 d . . .
H3A H 0.0040 0.2408 -0.0010 0.106 Uiso 1 1 calc R . .
C4 C 0.01048(12) 0.3517(4) -0.1072(3) 0.0951(12) Uani 1 1 d . . .
H4A H -0.0179 0.3827 -0.1176 0.114 Uiso 1 1 calc R . .
C5 C 0.03955(13) 0.3911(5) -0.1607(3) 0.1042(13) Uani 1 1 d . . .
H5A H 0.0310 0.4511 -0.2073 0.125 Uiso 1 1 calc R . .
C6 C 0.08108(10) 0.3437(4) -0.1469(2) 0.0720(9) Uani 1 1 d . . .
H6A H 0.1004 0.3712 -0.1842 0.086 Uiso 1 1 calc R . .
C7 C 0.14088(9) 0.2093(4) -0.06461(18) 0.0636(8) Uani 1 1 d . . .
H7A H 0.1491 0.1621 -0.1151 0.076 Uiso 1 1 calc R . .
H7B H 0.1580 0.3029 -0.0539 0.076 Uiso 1 1 calc R . .
N3 N 0.15033(7) 0.1005(3) 0.00344(14) 0.0520(6) Uani 1 1 d . . .
C9 C 0.17569(8) 0.1359(4) 0.07388(17) 0.0482(7) Uani 1 1 d . . .
C10 C 0.17938(8) -0.0117(3) 0.12859(16) 0.0455(7) Uani 1 1 d . . .
C11 C 0.15386(8) -0.1279(3) 0.07601(17) 0.0470(7) Uani 1 1 d . . .
C12 C 0.13700(8) -0.0567(3) 0.00348(17) 0.0497(7) Uani 1 1 d . . .
C13 C 0.11062(9) -0.1342(4) -0.05557(19) 0.0662(9) Uani 1 1 d . . .
H13A H 0.0992 -0.0848 -0.1039 0.079 Uiso 1 1 calc R . .
C14 C 0.10197(9) -0.2888(4) -0.0397(2) 0.0755(10) Uani 1 1 d . . .
H14A H 0.0844 -0.3452 -0.0785 0.091 Uiso 1 1 calc R . .
C15 C 0.11854(10) -0.3617(4) 0.0317(2) 0.0717(9) Uani 1 1 d . . .
H15A H 0.1119 -0.4661 0.0405 0.086 Uiso 1 1 calc R . .
C16 C 0.14476(9) -0.2833(3) 0.09038(19) 0.0587(8) Uani 1 1 d . . .
H16A H 0.1561 -0.3333 0.1386 0.070 Uiso 1 1 calc R . .
C17 C 0.16274(8) 0.0140(3) 0.21455(15) 0.0496(7) Uani 1 1 d . . .
H17A H 0.1608 -0.0892 0.2403 0.060 Uiso 1 1 calc R . .
C18 C 0.11792(8) 0.0825(4) 0.20419(16) 0.0517(7) Uani 1 1 d . . .
C19 C 0.08293(10) -0.0152(4) 0.19453(18) 0.0692(9) Uani 1 1 d . . .
H19A H 0.0868 -0.1231 0.1961 0.083 Uiso 1 1 calc R . .
C20 C 0.04204(10) 0.0459(6) 0.1825(2) 0.0864(11) Uani 1 1 d . . .
H20A H 0.0186 -0.0210 0.1759 0.104 Uiso 1 1 calc R . .
C21 C 0.03604(11) 0.2037(6) 0.1802(2) 0.0875(12) Uani 1 1 d . . .
H21A H 0.0086 0.2444 0.1713 0.105 Uiso 1 1 calc R . .
C22 C 0.07003(12) 0.3014(5) 0.1907(2) 0.0815(10) Uani 1 1 d . . .
H22A H 0.0657 0.4091 0.1897 0.098 Uiso 1 1 calc R . .
C23 C 0.11101(9) 0.2424(4) 0.20294(17) 0.0650(8) Uani 1 1 d . . .
H23A H 0.1341 0.3106 0.2104 0.078 Uiso 1 1 calc R . .
C24 C 0.19369(8) 0.1108(3) 0.27121(17) 0.0534(7) Uani 1 1 d . . .
H24A H 0.1960 0.2146 0.2478 0.064 Uiso 1 1 calc R . .
H24B H 0.1827 0.1217 0.3248 0.064 Uiso 1 1 calc R . .
C25 C 0.23714(8) 0.0374(3) 0.28277(18) 0.0568(8) Uani 1 1 d U . .
H25A H 0.2571 0.1092 0.3139 0.068 Uiso 1 1 calc R . .
C26 C 0.24773(9) -0.0925(3) 0.07705(19) 0.0613(8) Uani 1 1 d . . .
H26A H 0.2369 -0.1311 0.0255 0.074 Uiso 1 1 calc R . .
C27 C 0.28865(9) -0.0562(4) 0.0978(2) 0.0653(9) Uani 1 1 d . . .
H27A H 0.3108 -0.0700 0.0646 0.078 Uiso 1 1 calc R . .
C28 C 0.29254(9) 0.0077(3) 0.1799(2) 0.0565(8) 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
O1 C9 1.217(3) . ?
O2 C28 1.228(3) . ?
O3 C25 1.410(3) . ?
O3 H3B 0.8200 . ?
N1 C26 1.365(3) . ?
N1 N2 1.393(3) . ?
N1 C10 1.469(3) . ?
N2 C28 1.382(3) . ?
N2 C25 1.443(3) . ?
C1 C2 1.364(4) . ?
C1 C6 1.380(4) . ?
C1 C7 1.506(4) . ?
C2 C3 1.374(4) . ?
C2 H2A 0.9300 . ?
C3 C4 1.357(5) . ?
C3 H3A 0.9300 . ?
C4 C5 1.363(5) . ?
C4 H4A 0.9300 . ?
C5 C6 1.365(4) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 N3 1.450(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
N3 C9 1.360(3) . ?
N3 C12 1.407(3) . ?
C9 C10 1.539(4) . ?
C10 C11 1.490(4) . ?
C10 C17 1.551(3) . ?
C11 C12 1.381(4) . ?
C11 C16 1.382(4) . ?
C12 C13 1.373(4) . ?
C13 C14 1.378(4) . ?
C13 H13A 0.9300 . ?
C14 C15 1.370(4) . ?
C14 H14A 0.9300 . ?
C15 C16 1.370(4) . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9300 . ?
C17 C24 1.515(3) . ?
C17 C18 1.521(3) . ?
C17 H17A 0.9800 . ?
C18 C19 1.378(4) . ?
C18 C23 1.382(4) . ?
C19 C20 1.384(4) . ?
C19 H19A 0.9300 . ?
C20 C21 1.361(5) . ?
C20 H20A 0.9300 . ?
C21 C22 1.354(4) . ?
C21 H21A 0.9300 . ?
C22 C23 1.380(4) . ?
C22 H22A 0.9300 . ?
C23 H23A 0.9300 . ?
C24 C25 1.499(3) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 H25A 0.9800 . ?
C26 C27 1.335(4) . ?
C26 H26A 0.9300 . ?
C27 C28 1.431(4) . ?
C27 H27A 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
C25 O3 H3B 109.5 . . ?
C26 N1 N2 105.5(2) . . ?
C26 N1 C10 122.2(2) . . ?
N2 N1 C10 118.0(2) . . ?
C28 N2 N1 110.2(2) . . ?
C28 N2 C25 128.2(2) . . ?
N1 N2 C25 119.3(2) . . ?
C2 C1 C6 118.0(3) . . ?
C2 C1 C7 123.8(3) . . ?
C6 C1 C7 118.2(3) . . ?
C1 C2 C3 121.3(3) . . ?
C1 C2 H2A 119.3 . . ?
C3 C2 H2A 119.3 . . ?
C4 C3 C2 120.2(3) . . ?
C4 C3 H3A 119.9 . . ?
C2 C3 H3A 119.9 . . ?
C3 C4 C5 119.1(3) . . ?
C3 C4 H4A 120.4 . . ?
C5 C4 H4A 120.4 . . ?
C4 C5 C6 121.0(3) . . ?
C4 C5 H5A 119.5 . . ?
C6 C5 H5A 119.5 . . ?
C5 C6 C1 120.4(3) . . ?
C5 C6 H6A 119.8 . . ?
C1 C6 H6A 119.8 . . ?
N3 C7 C1 113.5(2) . . ?
N3 C7 H7A 108.9 . . ?
C1 C7 H7A 108.9 . . ?
N3 C7 H7B 108.9 . . ?
C1 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
C9 N3 C12 111.2(2) . . ?
C9 N3 C7 123.6(2) . . ?
C12 N3 C7 125.0(2) . . ?
O1 C9 N3 125.2(3) . . ?
O1 C9 C10 127.1(3) . . ?
N3 C9 C10 107.8(2) . . ?
N1 C10 C11 109.0(2) . . ?
N1 C10 C9 110.8(2) . . ?
C11 C10 C9 102.2(2) . . ?
N1 C10 C17 108.6(2) . . ?
C11 C10 C17 113.4(2) . . ?
C9 C10 C17 112.8(2) . . ?
C12 C11 C16 119.8(3) . . ?
C12 C11 C10 109.4(2) . . ?
C16 C11 C10 130.7(3) . . ?
C13 C12 C11 122.3(3) . . ?
C13 C12 N3 128.3(3) . . ?
C11 C12 N3 109.4(2) . . ?
C12 C13 C14 116.7(3) . . ?
C12 C13 H13A 121.7 . . ?
C14 C13 H13A 121.7 . . ?
C15 C14 C13 121.9(3) . . ?
C15 C14 H14A 119.1 . . ?
C13 C14 H14A 119.1 . . ?
C16 C15 C14 121.0(3) . . ?
C16 C15 H15A 119.5 . . ?
C14 C15 H15A 119.5 . . ?
C15 C16 C11 118.3(3) . . ?
C15 C16 H16A 120.9 . . ?
C11 C16 H16A 120.9 . . ?
C24 C17 C18 113.0(2) . . ?
C24 C17 C10 111.5(2) . . ?
C18 C17 C10 110.3(2) . . ?
C24 C17 H17A 107.2 . . ?
C18 C17 H17A 107.2 . . ?
C10 C17 H17A 107.2 . . ?
C19 C18 C23 118.3(3) . . ?
C19 C18 C17 120.1(3) . . ?
C23 C18 C17 121.6(3) . . ?
C18 C19 C20 120.6(3) . . ?
C18 C19 H19A 119.7 . . ?
C20 C19 H19A 119.7 . . ?
C21 C20 C19 120.1(3) . . ?
C21 C20 H20A 119.9 . . ?
C19 C20 H20A 119.9 . . ?
C22 C21 C20 120.1(3) . . ?
C22 C21 H21A 120.0 . . ?
C20 C21 H21A 120.0 . . ?
C21 C22 C23 120.5(3) . . ?
C21 C22 H22A 119.7 . . ?
C23 C22 H22A 119.7 . . ?
C22 C23 C18 120.4(3) . . ?
C22 C23 H23A 119.8 . . ?
C18 C23 H23A 119.8 . . ?
C25 C24 C17 111.8(2) . . ?
C25 C24 H24A 109.3 . . ?
C17 C24 H24A 109.3 . . ?
C25 C24 H24B 109.3 . . ?
C17 C24 H24B 109.3 . . ?
H24A C24 H24B 107.9 . . ?
O3 C25 N2 112.6(2) . . ?
O3 C25 C24 107.7(2) . . ?
N2 C25 C24 108.4(2) . . ?
O3 C25 H25A 109.4 . . ?
N2 C25 H25A 109.4 . . ?
C24 C25 H25A 109.4 . . ?
C27 C26 N1 111.0(3) . . ?
C27 C26 H26A 124.5 . . ?
N1 C26 H26A 124.5 . . ?
C26 C27 C28 108.3(3) . . ?
C26 C27 H27A 125.8 . . ?
C28 C27 H27A 125.8 . . ?
O2 C28 N2 122.8(3) . . ?
O2 C28 C27 132.7(3) . . ?
N2 C28 C27 104.4(3) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.171
_refine_diff_density_min         -0.177
_refine_diff_density_rms         0.041
