# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# 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_mo_d8v20272_0m
_database_code_depnum_ccdc_archive 'CCDC 2016960'
loop_
_audit_author_name
_audit_author_address
FxpTshibiao
; East China University of Science and Technology
China
;
_audit_update_record             
;
2020-07-17 deposited with the CCDC.	2020-09-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H21 N3 O2'
_chemical_formula_weight         383.44

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                   9.5144(5)
_cell_length_b                   13.3582(7)
_cell_length_c                   16.0144(10)
_cell_angle_alpha                90
_cell_angle_beta                 102.194(2)
_cell_angle_gamma                90
_cell_volume                     1989.43(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3394
_cell_measurement_theta_min      5.205
_cell_measurement_theta_max      54.313

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_F_000             808
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.083
_shelx_estimated_absorpt_T_min   0.984
_shelx_estimated_absorpt_T_max   0.989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5169
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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            9340
_diffrn_reflns_av_unetI/netI     0.0634
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.602
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             3682
_reflns_number_gt                2595
_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_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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)+(0.0368P)²+0.3593P] 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     SHELXL
_refine_ls_extinction_coef       0.048(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3682
_refine_ls_number_parameters     265
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0751
_refine_ls_R_factor_gt           0.0487
_refine_ls_wR_factor_ref         0.1292
_refine_ls_wR_factor_gt          0.1096
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_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 0.88457(14) 0.56643(12) 0.41550(9) 0.0750(5) Uani 1 1 d . . . . .
O2 O 0.33480(15) 0.67761(13) 0.51633(9) 0.0773(5) Uani 1 1 d . . . . .
N1 N 0.37739(16) 0.53514(13) 0.14318(10) 0.0571(4) Uani 1 1 d . . . . .
N2 N 0.74489(15) 0.59217(13) 0.36991(11) 0.0605(5) Uani 1 1 d . . . . .
N3 N 0.48764(15) 0.64910(11) 0.42696(10) 0.0539(4) Uani 1 1 d . . . . .
H3 H 0.5771 0.6417 0.4259 0.065 Uiso 1 1 calc R U . . .
C1 C 0.32325(19) 0.59512(14) 0.20009(12) 0.0513(5) Uani 1 1 d . . . . .
C2 C 0.1881(2) 0.63867(15) 0.18951(14) 0.0603(5) Uani 1 1 d . . . . .
H2 H 0.1214 0.6342 0.1380 0.072 Uiso 1 1 calc R U . . .
C3 C 0.1576(2) 0.68833(16) 0.25795(14) 0.0665(6) Uani 1 1 d . . . . .
H3A H 0.0684 0.7190 0.2526 0.080 Uiso 1 1 calc R U . . .
C4 C 0.2568(2) 0.69450(16) 0.33597(14) 0.0635(6) Uani 1 1 d . . . . .
H4 H 0.2325 0.7295 0.3811 0.076 Uiso 1 1 calc R U . . .
C5 C 0.39011(19) 0.64956(13) 0.34704(12) 0.0509(5) Uani 1 1 d . . . . .
C6 C 0.42789(18) 0.59935(13) 0.27721(12) 0.0485(5) Uani 1 1 d . . . . .
C7 C 0.54795(18) 0.53948(14) 0.26448(12) 0.0523(5) Uani 1 1 d . . . . .
C8 C 0.51013(19) 0.50196(16) 0.18345(12) 0.0606(5) Uani 1 1 d . . . . .
H8 H 0.5674 0.4594 0.1589 0.073 Uiso 1 1 calc R U . . .
C9 C 0.69136(19) 0.52196(16) 0.31808(12) 0.0550(5) Uani 1 1 d . . . . .
C10 C 0.7685(2) 0.42680(17) 0.30789(14) 0.0743(7) Uani 1 1 d . . . . .
H10A H 0.8641 0.4418 0.3012 0.111 Uiso 1 1 calc R U . . .
H10B H 0.7177 0.3917 0.2583 0.111 Uiso 1 1 calc R U . . .
H10C H 0.7731 0.3857 0.3576 0.111 Uiso 1 1 calc R U . . .
C11 C 0.9525(2) 0.6530(2) 0.45607(16) 0.0875(8) Uani 1 1 d . . . . .
H11A H 0.9557 0.7037 0.4140 0.131 Uiso 1 1 calc R U . . .
H11B H 1.0487 0.6367 0.4852 0.131 Uiso 1 1 calc R U . . .
H11C H 0.8993 0.6775 0.4965 0.131 Uiso 1 1 calc R U . . .
C12 C 0.4554(2) 0.65905(14) 0.50540(13) 0.0546(5) Uani 1 1 d . . . . .
C13 C 0.57904(19) 0.64615(14) 0.57981(12) 0.0527(5) Uani 1 1 d . . . . .
C14 C 0.6926(2) 0.58205(14) 0.57931(13) 0.0573(5) Uani 1 1 d . . . . .
H14 H 0.6958 0.5453 0.5304 0.069 Uiso 1 1 calc R U . . .
C15 C 0.8015(2) 0.57215(17) 0.65091(15) 0.0723(6) Uani 1 1 d . . . . .
H15 H 0.8772 0.5282 0.6504 0.087 Uiso 1 1 calc R U . . .
C16 C 0.7980(3) 0.62734(19) 0.72308(15) 0.0788(7) Uani 1 1 d . . . . .
H16 H 0.8721 0.6213 0.7711 0.095 Uiso 1 1 calc R U . . .
C17 C 0.6855(3) 0.69132(19) 0.72437(14) 0.0776(7) Uani 1 1 d . . . . .
H17 H 0.6837 0.7288 0.7731 0.093 Uiso 1 1 calc R U . . .
C18 C 0.5755(2) 0.69996(16) 0.65355(13) 0.0679(6) Uani 1 1 d . . . . .
H18 H 0.4982 0.7421 0.6551 0.081 Uiso 1 1 calc R U . . .
C19 C 0.30533(19) 0.50744(16) 0.05912(12) 0.0562(5) Uani 1 1 d . . . . .
C20 C 0.2374(2) 0.57898(17) 0.00283(13) 0.0656(6) Uani 1 1 d . . . . .
H20 H 0.2388 0.6458 0.0194 0.079 Uiso 1 1 calc R U . . .
C21 C 0.1673(2) 0.55104(19) -0.07823(14) 0.0760(7) Uani 1 1 d . . . . .
H21 H 0.1196 0.5992 -0.1157 0.091 Uiso 1 1 calc R U . . .
C22 C 0.1670(2) 0.4535(2) -0.10415(15) 0.0760(7) Uani 1 1 d . . . . .
H22 H 0.1201 0.4355 -0.1591 0.091 Uiso 1 1 calc R U . . .
C23 C 0.2363(3) 0.3827(2) -0.04852(16) 0.0800(7) Uani 1 1 d . . . . .
H23 H 0.2375 0.3164 -0.0661 0.096 Uiso 1 1 calc R U . . .
C24 C 0.3047(2) 0.40908(17) 0.03372(14) 0.0726(6) Uani 1 1 d . . . . .
H24 H 0.3501 0.3605 0.0716 0.087 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 C11 1.415(3) . ?
O1 N2 1.4168(18) . ?
O2 C12 1.222(2) . ?
N1 C8 1.365(2) . ?
N1 C1 1.392(2) . ?
N1 C19 1.425(2) . ?
N2 C9 1.284(2) . ?
N3 C12 1.361(2) . ?
N3 C5 1.413(2) . ?
N3 H3 0.8600 . ?
C1 C2 1.389(3) . ?
C1 C6 1.414(2) . ?
C2 C3 1.364(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.400(3) . ?
C3 H3A 0.9300 . ?
C4 C5 1.380(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.414(3) . ?
C6 C7 1.444(2) . ?
C7 C8 1.367(3) . ?
C7 C9 1.469(2) . ?
C8 H8 0.9300 . ?
C9 C10 1.494(3) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.497(3) . ?
C13 C14 1.380(3) . ?
C13 C18 1.389(3) . ?
C14 C15 1.380(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.377(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.373(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.376(3) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C24 1.375(3) . ?
C19 C20 1.377(3) . ?
C20 C21 1.380(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.367(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.370(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.386(3) . ?
C23 H23 0.9300 . ?
C24 H24 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
C11 O1 N2 109.04(16) . . ?
C8 N1 C1 108.13(16) . . ?
C8 N1 C19 125.08(17) . . ?
C1 N1 C19 126.70(16) . . ?
C9 N2 O1 110.89(15) . . ?
C12 N3 C5 127.06(16) . . ?
C12 N3 H3 116.5 . . ?
C5 N3 H3 116.5 . . ?
C2 C1 N1 128.51(18) . . ?
C2 C1 C6 123.55(18) . . ?
N1 C1 C6 107.77(16) . . ?
C3 C2 C1 117.03(18) . . ?
C3 C2 H2 121.5 . . ?
C1 C2 H2 121.5 . . ?
C2 C3 C4 121.86(19) . . ?
C2 C3 H3A 119.1 . . ?
C4 C3 H3A 119.1 . . ?
C5 C4 C3 121.1(2) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C4 C5 N3 121.86(18) . . ?
C4 C5 C6 119.01(17) . . ?
N3 C5 C6 119.09(16) . . ?
C5 C6 C1 117.38(16) . . ?
C5 C6 C7 135.67(17) . . ?
C1 C6 C7 106.65(16) . . ?
C8 C7 C6 106.24(15) . . ?
C8 C7 C9 121.48(17) . . ?
C6 C7 C9 132.11(17) . . ?
N1 C8 C7 111.18(17) . . ?
N1 C8 H8 124.4 . . ?
C7 C8 H8 124.4 . . ?
N2 C9 C7 116.99(17) . . ?
N2 C9 C10 123.73(17) . . ?
C7 C9 C10 119.25(18) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O1 C11 H11A 109.5 . . ?
O1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
O1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O2 C12 N3 123.60(18) . . ?
O2 C12 C13 120.86(19) . . ?
N3 C12 C13 115.54(16) . . ?
C14 C13 C18 119.06(19) . . ?
C14 C13 C12 123.46(18) . . ?
C18 C13 C12 117.45(18) . . ?
C15 C14 C13 120.4(2) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C16 C15 C14 120.0(2) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C17 C16 C15 120.2(2) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C18 120.0(2) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C13 120.4(2) . . ?
C17 C18 H18 119.8 . . ?
C13 C18 H18 119.8 . . ?
C24 C19 C20 119.82(19) . . ?
C24 C19 N1 119.92(19) . . ?
C20 C19 N1 120.25(18) . . ?
C19 C20 C21 119.7(2) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C22 C21 C20 120.9(2) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C21 C22 C23 119.4(2) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
C22 C23 C24 120.5(2) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C19 C24 C23 119.7(2) . . ?
C19 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?

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
C11 O1 N2 C9 166.33(18) . . . . ?
C8 N1 C1 C2 -174.62(19) . . . . ?
C19 N1 C1 C2 2.0(3) . . . . ?
C8 N1 C1 C6 0.7(2) . . . . ?
C19 N1 C1 C6 177.35(17) . . . . ?
N1 C1 C2 C3 175.2(2) . . . . ?
C6 C1 C2 C3 0.4(3) . . . . ?
C1 C2 C3 C4 -0.7(3) . . . . ?
C2 C3 C4 C5 -0.5(3) . . . . ?
C3 C4 C5 N3 -175.54(18) . . . . ?
C3 C4 C5 C6 2.0(3) . . . . ?
C12 N3 C5 C4 23.4(3) . . . . ?
C12 N3 C5 C6 -154.17(18) . . . . ?
C4 C5 C6 C1 -2.3(3) . . . . ?
N3 C5 C6 C1 175.40(16) . . . . ?
C4 C5 C6 C7 -175.0(2) . . . . ?
N3 C5 C6 C7 2.6(3) . . . . ?
C2 C1 C6 C5 1.1(3) . . . . ?
N1 C1 C6 C5 -174.60(16) . . . . ?
C2 C1 C6 C7 175.78(17) . . . . ?
N1 C1 C6 C7 0.1(2) . . . . ?
C5 C6 C7 C8 172.3(2) . . . . ?
C1 C6 C7 C8 -0.9(2) . . . . ?
C5 C6 C7 C9 -12.4(4) . . . . ?
C1 C6 C7 C9 174.34(19) . . . . ?
C1 N1 C8 C7 -1.4(2) . . . . ?
C19 N1 C8 C7 -178.08(17) . . . . ?
C6 C7 C8 N1 1.5(2) . . . . ?
C9 C7 C8 N1 -174.44(17) . . . . ?
O1 N2 C9 C7 -178.29(15) . . . . ?
O1 N2 C9 C10 -0.4(3) . . . . ?
C8 C7 C9 N2 146.5(2) . . . . ?
C6 C7 C9 N2 -28.2(3) . . . . ?
C8 C7 C9 C10 -31.5(3) . . . . ?
C6 C7 C9 C10 153.8(2) . . . . ?
C5 N3 C12 O2 -5.8(3) . . . . ?
C5 N3 C12 C13 174.48(16) . . . . ?
O2 C12 C13 C14 147.5(2) . . . . ?
N3 C12 C13 C14 -32.8(3) . . . . ?
O2 C12 C13 C18 -30.6(3) . . . . ?
N3 C12 C13 C18 149.12(18) . . . . ?
C18 C13 C14 C15 -0.4(3) . . . . ?
C12 C13 C14 C15 -178.50(18) . . . . ?
C13 C14 C15 C16 -0.8(3) . . . . ?
C14 C15 C16 C17 0.8(4) . . . . ?
C15 C16 C17 C18 0.4(4) . . . . ?
C16 C17 C18 C13 -1.6(3) . . . . ?
C14 C13 C18 C17 1.6(3) . . . . ?
C12 C13 C18 C17 179.81(19) . . . . ?
C8 N1 C19 C24 43.8(3) . . . . ?
C1 N1 C19 C24 -132.2(2) . . . . ?
C8 N1 C19 C20 -135.5(2) . . . . ?
C1 N1 C19 C20 48.5(3) . . . . ?
C24 C19 C20 C21 1.0(3) . . . . ?
N1 C19 C20 C21 -179.62(19) . . . . ?
C19 C20 C21 C22 -1.5(3) . . . . ?
C20 C21 C22 C23 0.5(4) . . . . ?
C21 C22 C23 C24 0.8(4) . . . . ?
C20 C19 C24 C23 0.3(3) . . . . ?
N1 C19 C24 C23 -179.05(19) . . . . ?
C22 C23 C24 C19 -1.2(4) . . . . ?

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
C20 H20 O2 0.93 2.53 3.375(3) 150.6 4_575
C10 H10C O2 0.96 2.59 3.464(3) 151.1 3_666
C4 H4 O2 0.93 2.29 2.835(3) 117.2 .
N3 H3 N2 0.86 2.10 2.889(2) 152.9 .
C20 H20 O2 0.93 2.53 3.375(3) 150.6 4_575
C10 H10C O2 0.96 2.59 3.464(3) 151.1 3_666
C4 H4 O2 0.93 2.29 2.835(3) 117.2 .
N3 H3 N2 0.86 2.10 2.889(2) 152.9 .
N3 H3 N2 0.86 2.10 2.889(2) 152.9 .
C4 H4 O2 0.93 2.29 2.835(3) 117.2 .
C10 H10C O2 0.96 2.59 3.464(3) 151.1 3_666
C20 H20 O2 0.93 2.53 3.375(3) 150.6 4_575

_refine_diff_density_max         0.133
_refine_diff_density_min         -0.149
_refine_diff_density_rms         0.029

_shelxl_version_number           2013-4



