# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2019

####################################################################### 
# 
# 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_LLYY
_database_code_depnum_ccdc_archive 'CCDC 1881795'
loop_
_audit_author_name
_audit_author_address
'Guangke He'
;Nanjing Tech University
China
;
_audit_update_record             
;
2018-11-28 deposited with the CCDC.	2019-09-16 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H13 N O3'
_chemical_formula_iupac          ?
_chemical_formula_weight         267.27
_chemical_absolute_configuration ?

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 c 1'
_space_group_name_Hall           'P -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'

_cell_length_a                   14.099(2)
_cell_length_b                   5.2916(9)
_cell_length_c                   9.1495(16)
_cell_angle_alpha                90
_cell_angle_beta                 101.496(7)
_cell_angle_gamma                90
_cell_volume                     668.9(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6381
_cell_measurement_theta_min      2.9488
_cell_measurement_theta_max      31.3711
_cell_measurement_temperature    273.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             280

_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.6482
_exptl_absorpt_correction_T_max  0.7263

_exptl_special_details           
;
;

_diffrn_ambient_temperature      273.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  ' Bruker D8 VENTURE PHOTON II'
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            12828
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_theta_min         2.95
_diffrn_reflns_theta_max         30.50
_diffrn_reflns_theta_full        30.50
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13

_refine_special_details          
;

Refined as a 2-component inversion twin.
;

_reflns_number_total             3765
_reflns_number_gt                3062
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0410
_refine_ls_wR_factor_gt          0.1183
_refine_ls_wR_factor_ref         0.1268
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.015
_refine_ls_number_reflns         3765
_refine_ls_number_parameters     315
_refine_ls_number_restraints     785
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0706P)²+0.0245P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.142
_refine_diff_density_min         -0.105
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;

Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.1(19)

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'

_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 924)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.8719(8) 0.907(3) 0.5226(10) 0.070(3) Uani d U P G 0.360(4) A 1
H H1 0.916735 0.990628 0.478313 0.084 Uiso calc U P R 0.360(4) A 1
C C2 0.7738(8) 0.960(2) 0.4788(12) 0.057(2) Uani d U P G 0.360(4) A 1
H H2 0.753078 1.080498 0.405174 0.068 Uiso calc U P R 0.360(4) A 1
C C3 0.7067(6) 0.835(2) 0.5451(16) 0.048(3) Uani d U P G 0.360(4) A 1
C C4 0.7377(7) 0.655(2) 0.6551(15) 0.0438(19) Uani d U P G 0.360(4) A 1
H H4 0.692866 0.571119 0.699462 0.053 Uiso calc U P R 0.360(4) A 1
C C5 0.8358(7) 0.6014(19) 0.6990(12) 0.052(2) Uani d U P G 0.360(4) A 1
H H5 0.856523 0.481246 0.772602 0.063 Uiso calc U P R 0.360(4) A 1
C C6 0.9029(6) 0.727(3) 0.6327(12) 0.063(3) Uani d U P G 0.360(4) A 1
H H6 0.968458 0.690997 0.66203 0.076 Uiso calc U P R 0.360(4) A 1
C C7 0.6068(10) 0.908(2) 0.4683(12) 0.0433(17) Uani d U P . 0.360(4) A 1
H H7 0.608917 1.020587 0.38376 0.052 Uiso calc U P R 0.360(4) A 1
C C8 0.5369(5) 0.6919(16) 0.4214(8) 0.0412(14) Uani d U P D 0.360(4) A 1
C C9 0.4803(5) 0.9276(16) 0.5957(8) 0.0421(14) Uani d U P D 0.360(4) A 1
N N1 0.4641(4) 0.7212(9) 0.4968(6) 0.0418(12) Uani d U P D 0.360(4) A 1
O O1 0.5640(3) 1.0410(7) 0.5837(6) 0.0451(12) Uani d U P D 0.360(4) A 1
O O2 0.5433(12) 0.529(3) 0.333(2) 0.056(2) Uani d U P D 0.360(4) A 1
O O3 0.4345(11) 0.989(4) 0.6891(14) 0.057(2) Uani d U P D 0.360(4) A 1
C C10 0.3909(9) 0.600(2) 0.5355(13) 0.047(2) Uani d U P . 0.360(4) A 1
H H10A 0.396822 0.625194 0.641951 0.056 Uiso calc U P R 0.360(4) A 1
H H10B 0.401793 0.421108 0.521416 0.056 Uiso calc U P R 0.360(4) A 1
C C11 0.2792(6) 0.655(2) 0.4598(12) 0.040(2) Uani d U P G 0.360(4) A 1
C C12 0.2670(8) 0.8340(19) 0.3463(12) 0.046(2) Uani d U P G 0.360(4) A 1
H H12 0.320592 0.8982 0.313804 0.056 Uiso calc U P R 0.360(4) A 1
C C13 0.1746(9) 0.917(2) 0.2812(12) 0.060(3) Uani d U P G 0.360(4) A 1
H H13 0.166455 1.03629 0.205274 0.072 Uiso calc U P R 0.360(4) A 1
C C14 0.0945(7) 0.821(3) 0.3297(16) 0.076(3) Uani d U P G 0.360(4) A 1
H H14 0.032672 0.87602 0.286227 0.091 Uiso calc U P R 0.360(4) A 1
C C15 0.1067(7) 0.642(2) 0.4433(18) 0.062(2) Uani d U P G 0.360(4) A 1
H H15 0.053025 0.577657 0.47571 0.075 Uiso calc U P R 0.360(4) A 1
C C16 0.1990(8) 0.5592(19) 0.5083(14) 0.050(2) Uani d U P G 0.360(4) A 1
H H16 0.207161 0.439563 0.584243 0.06 Uiso calc U P R 0.360(4) A 1
C C1A 0.1170(4) 0.5769(12) 0.4410(9) 0.0739(19) Uani d U P G 0.640(4) A 2
H H1A 0.06906 0.474996 0.466529 0.089 Uiso calc U P R 0.640(4) A 2
C C2A 0.2140(4) 0.5181(11) 0.4926(7) 0.0567(15) Uani d U P G 0.640(4) A 2
H H2A 0.230937 0.376787 0.552575 0.068 Uiso calc U P R 0.640(4) A 2
C C3A 0.2856(3) 0.6704(13) 0.4545(9) 0.0511(17) Uani d U P G 0.640(4) A 2
C C4A 0.2603(5) 0.8815(11) 0.3648(9) 0.0505(13) Uani d U P G 0.640(4) A 2
H H4A 0.308256 0.983449 0.339359 0.061 Uiso calc U P R 0.640(4) A 2
C C5A 0.1633(5) 0.9404(12) 0.3133(7) 0.0611(15) Uani d U P G 0.640(4) A 2
H H5A 0.14638 1.081662 0.253312 0.073 Uiso calc U P R 0.640(4) A 2
C C6A 0.0917(4) 0.7881(14) 0.3514(8) 0.0748(19) Uani d U P G 0.640(4) A 2
H H6A 0.026781 0.827439 0.316895 0.09 Uiso calc U P R 0.640(4) A 2
C C7A 0.3824(6) 0.5702(13) 0.5064(8) 0.0562(18) Uani d U P . 0.640(4) A 2
H H7A 0.381166 0.447828 0.586434 0.067 Uiso calc U P R 0.640(4) A 2
C C8A 0.4535(3) 0.8161(9) 0.5747(5) 0.0468(8) Uani d U P D 0.640(4) A 2
C C9A 0.5105(3) 0.5902(11) 0.4004(6) 0.0496(9) Uani d U P D 0.640(4) A 2
N N1A 0.5270(2) 0.7922(5) 0.4994(4) 0.0467(7) Uani d U P D 0.640(4) A 2
O O1A 0.4279(2) 0.4750(5) 0.4117(4) 0.0515(7) Uani d U P D 0.640(4) A 2
O O2A 0.4421(7) 0.9848(17) 0.6577(9) 0.0595(15) Uani d U P D 0.640(4) A 2
O O3A 0.5628(7) 0.527(2) 0.3166(13) 0.0629(17) Uani d U P D 0.640(4) A 2
C C10A 0.6060(6) 0.9721(12) 0.5072(9) 0.0567(16) Uani d U P . 0.640(4) A 2
H H10C 0.600685 1.097459 0.582504 0.068 Uiso calc U P R 0.640(4) A 2
H H10D 0.597947 1.059216 0.41222 0.068 Uiso calc U P R 0.640(4) A 2
C C11A 0.7085(4) 0.8589(14) 0.5434(8) 0.0501(16) Uani d U P G 0.640(4) A 2
C C12A 0.7222(4) 0.6428(14) 0.6315(8) 0.0576(17) Uani d U P G 0.640(4) A 2
H H12A 0.669062 0.55762 0.653598 0.069 Uiso calc U P R 0.640(4) A 2
C C13A 0.8152(5) 0.5540(11) 0.6866(8) 0.0599(15) Uani d U P G 0.640(4) A 2
H H13A 0.824362 0.409376 0.745474 0.072 Uiso calc U P R 0.640(4) A 2
C C14A 0.8946(4) 0.6812(14) 0.6535(9) 0.0732(19) Uani d U P G 0.640(4) A 2
H H14A 0.956849 0.621809 0.69036 0.088 Uiso calc U P R 0.640(4) A 2
C C15A 0.8809(4) 0.8973(15) 0.5655(8) 0.0722(17) Uani d U P G 0.640(4) A 2
H H15A 0.934036 0.982487 0.54337 0.087 Uiso calc U P R 0.640(4) A 2
C C16A 0.7879(5) 0.9862(12) 0.5104(7) 0.0605(16) Uani d U P G 0.640(4) A 2
H H16A 0.778737 1.130735 0.451494 0.073 Uiso calc U P R 0.640(4) A 2


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . 1.39 ?
C1 C6 . 1.39 ?
C1 H1 . 0.93 ?
C2 C3 . 1.39 ?
C2 H2 . 0.93 ?
C3 C4 . 1.39 ?
C3 C7 . 1.496(15) ?
C4 C5 . 1.39 ?
C4 H4 . 0.93 ?
C5 C6 . 1.39 ?
C5 H5 . 0.93 ?
C6 H6 . 0.93 ?
C7 O1 . 1.491(10) ?
C7 C8 . 1.517(15) ?
C7 H7 . 0.98 ?
C8 O2 . 1.202(13) ?
C8 N1 . 1.355(9) ?
C9 O3 . 1.213(6) ?
C9 O1 . 1.348(9) ?
C9 N1 . 1.408(9) ?
N1 C10 . 1.322(15) ?
C10 C11 . 1.617(15) ?
C10 H10A . 0.97 ?
C10 H10B . 0.97 ?
C11 C12 . 1.39 ?
C11 C16 . 1.39 ?
C12 C13 . 1.39 ?
C12 H12 . 0.93 ?
C13 C14 . 1.39 ?
C13 H13 . 0.93 ?
C14 C15 . 1.39 ?
C14 H14 . 0.93 ?
C15 C16 . 1.39 ?
C15 H15 . 0.93 ?
C16 H16 . 0.93 ?
C1A C2A . 1.39 ?
C1A C6A . 1.39 ?
C1A H1A . 0.93 ?
C2A C3A . 1.39 ?
C2A H2A . 0.93 ?
C3A C4A . 1.39 ?
C3A C7A . 1.452(10) ?
C4A C5A . 1.39 ?
C4A H4A . 0.93 ?
C5A C6A . 1.39 ?
C5A H5A . 0.93 ?
C6A H6A . 0.93 ?
C7A O1A . 1.280(9) ?
C7A C8A . 1.686(9) ?
C7A H7A . 0.98 ?
C8A O2A . 1.203(7) ?
C8A N1A . 1.359(5) ?
C9A O3A . 1.212(5) ?
C9A O1A . 1.336(6) ?
C9A N1A . 1.390(6) ?
N1A C10A . 1.456(8) ?
C10A C11A . 1.539(10) ?
C10A H10C . 0.97 ?
C10A H10D . 0.97 ?
C11A C12A . 1.39 ?
C11A C16A . 1.39 ?
C12A C13A . 1.39 ?
C12A H12A . 0.93 ?
C13A C14A . 1.39 ?
C13A H13A . 0.93 ?
C14A C15A . 1.39 ?
C14A H14A . 0.93 ?
C15A C16A . 1.39 ?
C15A H15A . 0.93 ?
C16A H16A . 0.93 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 C1 C6 . . 120.0 ?
C2 C1 H1 . . 120.0 ?
C6 C1 H1 . . 120.0 ?
C3 C2 C1 . . 120.0 ?
C3 C2 H2 . . 120.0 ?
C1 C2 H2 . . 120.0 ?
C4 C3 C2 . . 120.0 ?
C4 C3 C7 . . 130.5(9) ?
C2 C3 C7 . . 109.2(9) ?
C3 C4 C5 . . 120.0 ?
C3 C4 H4 . . 120.0 ?
C5 C4 H4 . . 120.0 ?
C4 C5 C6 . . 120.0 ?
C4 C5 H5 . . 120.0 ?
C6 C5 H5 . . 120.0 ?
C5 C6 C1 . . 120.0 ?
C5 C6 H6 . . 120.0 ?
C1 C6 H6 . . 120.0 ?
O1 C7 C3 . . 105.4(9) ?
O1 C7 C8 . . 103.0(9) ?
C3 C7 C8 . . 115.7(9) ?
O1 C7 H7 . . 110.8 ?
C3 C7 H7 . . 110.8 ?
C8 C7 H7 . . 110.8 ?
O2 C8 N1 . . 126.4(11) ?
O2 C8 C7 . . 127.0(10) ?
N1 C8 C7 . . 106.5(7) ?
O3 C9 O1 . . 122.4(11) ?
O3 C9 N1 . . 128.3(12) ?
O1 C9 N1 . . 109.0(5) ?
C10 N1 C8 . . 142.3(7) ?
C10 N1 C9 . . 103.9(7) ?
C8 N1 C9 . . 112.0(7) ?
C9 O1 C7 . . 109.4(6) ?
N1 C10 C11 . . 122.9(10) ?
N1 C10 H10A . . 106.6 ?
C11 C10 H10A . . 106.6 ?
N1 C10 H10B . . 106.6 ?
C11 C10 H10B . . 106.6 ?
H10A C10 H10B . . 106.6 ?
C12 C11 C16 . . 120.0 ?
C12 C11 C10 . . 114.1(8) ?
C16 C11 C10 . . 125.6(8) ?
C13 C12 C11 . . 120.0 ?
C13 C12 H12 . . 120.0 ?
C11 C12 H12 . . 120.0 ?
C12 C13 C14 . . 120.0 ?
C12 C13 H13 . . 120.0 ?
C14 C13 H13 . . 120.0 ?
C15 C14 C13 . . 120.0 ?
C15 C14 H14 . . 120.0 ?
C13 C14 H14 . . 120.0 ?
C14 C15 C16 . . 120.0 ?
C14 C15 H15 . . 120.0 ?
C16 C15 H15 . . 120.0 ?
C15 C16 C11 . . 120.0 ?
C15 C16 H16 . . 120.0 ?
C11 C16 H16 . . 120.0 ?
C2A C1A C6A . . 120.0 ?
C2A C1A H1A . . 120.0 ?
C6A C1A H1A . . 120.0 ?
C3A C2A C1A . . 120.0 ?
C3A C2A H2A . . 120.0 ?
C1A C2A H2A . . 120.0 ?
C4A C3A C2A . . 120.0 ?
C4A C3A C7A . . 126.9(5) ?
C2A C3A C7A . . 112.9(5) ?
C5A C4A C3A . . 120.0 ?
C5A C4A H4A . . 120.0 ?
C3A C4A H4A . . 120.0 ?
C4A C5A C6A . . 120.0 ?
C4A C5A H5A . . 120.0 ?
C6A C5A H5A . . 120.0 ?
C5A C6A C1A . . 120.0 ?
C5A C6A H6A . . 120.0 ?
C1A C6A H6A . . 120.0 ?
O1A C7A C3A . . 119.2(6) ?
O1A C7A C8A . . 102.3(5) ?
C3A C7A C8A . . 106.9(5) ?
O1A C7A H7A . . 109.3 ?
C3A C7A H7A . . 109.3 ?
C8A C7A H7A . . 109.3 ?
O2A C8A N1A . . 126.9(7) ?
O2A C8A C7A . . 131.4(6) ?
N1A C8A C7A . . 101.4(4) ?
O3A C9A O1A . . 125.0(7) ?
O3A C9A N1A . . 125.4(8) ?
O1A C9A N1A . . 109.6(4) ?
C8A N1A C9A . . 110.9(4) ?
C8A N1A C10A . . 124.5(4) ?
C9A N1A C10A . . 124.2(5) ?
C7A O1A C9A . . 115.8(4) ?
N1A C10A C11A . . 115.6(5) ?
N1A C10A H10C . . 108.4 ?
C11A C10A H10C . . 108.4 ?
N1A C10A H10D . . 108.4 ?
C11A C10A H10D . . 108.4 ?
H10C C10A H10D . . 107.4 ?
C12A C11A C16A . . 120.0 ?
C12A C11A C10A . . 117.5(5) ?
C16A C11A C10A . . 121.8(5) ?
C11A C12A C13A . . 120.0 ?
C11A C12A H12A . . 120.0 ?
C13A C12A H12A . . 120.0 ?
C14A C13A C12A . . 120.0 ?
C14A C13A H13A . . 120.0 ?
C12A C13A H13A . . 120.0 ?
C15A C14A C13A . . 120.0 ?
C15A C14A H14A . . 120.0 ?
C13A C14A H14A . . 120.0 ?
C14A C15A C16A . . 120.0 ?
C14A C15A H15A . . 120.0 ?
C16A C15A H15A . . 120.0 ?
C15A C16A C11A . . 120.0 ?
C15A C16A H16A . . 120.0 ?
C11A C16A H16A . . 120.0 ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C6 C1 C2 C3 . . . . 0 ?
C1 C2 C3 C4 . . . . 0 ?
C1 C2 C3 C7 . . . . -174.6(10) ?
C2 C3 C4 C5 . . . . 0 ?
C7 C3 C4 C5 . . . . 173.3(13) ?
C3 C4 C5 C6 . . . . 0 ?
C4 C5 C6 C1 . . . . 0 ?
C2 C1 C6 C5 . . . . 0 ?
C4 C3 C7 O1 . . . . 69.9(11) ?
C2 C3 C7 O1 . . . . -116.2(9) ?
C4 C3 C7 C8 . . . . -43.1(14) ?
C2 C3 C7 C8 . . . . 130.7(9) ?
O1 C7 C8 O2 . . . . -177.9(15) ?
C3 C7 C8 O2 . . . . -63.4(19) ?
O1 C7 C8 N1 . . . . 3.5(9) ?
C3 C7 C8 N1 . . . . 118.0(10) ?
O2 C8 N1 C10 . . . . 17.(2) ?
C7 C8 N1 C10 . . . . -164.1(12) ?
O2 C8 N1 C9 . . . . 178.2(15) ?
C7 C8 N1 C9 . . . . -3.1(8) ?
O3 C9 N1 C10 . . . . -3.9(15) ?
O1 C9 N1 C10 . . . . 169.5(7) ?
O3 C9 N1 C8 . . . . -172.1(13) ?
O1 C9 N1 C8 . . . . 1.4(7) ?
O3 C9 O1 C7 . . . . 175.0(13) ?
N1 C9 O1 C7 . . . . 1.1(8) ?
C3 C7 O1 C9 . . . . -124.5(8) ?
C8 C7 O1 C9 . . . . -2.8(9) ?
C8 N1 C10 C11 . . . . -106.5(12) ?
C9 N1 C10 C11 . . . . 91.7(10) ?
N1 C10 C11 C12 . . . . 2.6(12) ?
N1 C10 C11 C16 . . . . -171.0(8) ?
C16 C11 C12 C13 . . . . 0 ?
C10 C11 C12 C13 . . . . -174.0(9) ?
C11 C12 C13 C14 . . . . 0 ?
C12 C13 C14 C15 . . . . 0 ?
C13 C14 C15 C16 . . . . 0 ?
C14 C15 C16 C11 . . . . 0 ?
C12 C11 C16 C15 . . . . 0 ?
C10 C11 C16 C15 . . . . 173.2(10) ?
C6A C1A C2A C3A . . . . 0 ?
C1A C2A C3A C4A . . . . 0 ?
C1A C2A C3A C7A . . . . -174.9(6) ?
C2A C3A C4A C5A . . . . 0 ?
C7A C3A C4A C5A . . . . 174.1(7) ?
C3A C4A C5A C6A . . . . 0 ?
C4A C5A C6A C1A . . . . 0 ?
C2A C1A C6A C5A . . . . 0 ?
C4A C3A C7A O1A . . . . -67.1(8) ?
C2A C3A C7A O1A . . . . 107.3(6) ?
C4A C3A C7A C8A . . . . 47.9(7) ?
C2A C3A C7A C8A . . . . -137.6(4) ?
O1A C7A C8A O2A . . . . 172.7(7) ?
C3A C7A C8A O2A . . . . 46.7(10) ?
O1A C7A C8A N1A . . . . -1.6(5) ?
C3A C7A C8A N1A . . . . -127.5(5) ?
O2A C8A N1A C9A . . . . -172.8(7) ?
C7A C8A N1A C9A . . . . 1.8(4) ?
O2A C8A N1A C10A . . . . 0.0(9) ?
C7A C8A N1A C10A . . . . 174.6(5) ?
O3A C9A N1A C8A . . . . 178.4(10) ?
O1A C9A N1A C8A . . . . -1.6(4) ?
O3A C9A N1A C10A . . . . 5.6(11) ?
O1A C9A N1A C10A . . . . -174.4(5) ?
C3A C7A O1A C9A . . . . 118.2(6) ?
C8A C7A O1A C9A . . . . 0.7(6) ?
O3A C9A O1A C7A . . . . -179.6(10) ?
N1A C9A O1A C7A . . . . 0.4(6) ?
C8A N1A C10A C11A . . . . 128.2(6) ?
C9A N1A C10A C11A . . . . -59.9(8) ?
N1A C10A C11A C12A . . . . -30.0(8) ?
N1A C10A C11A C16A . . . . 159.9(5) ?
C16A C11A C12A C13A . . . . 0 ?
C10A C11A C12A C13A . . . . -170.3(7) ?
C11A C12A C13A C14A . . . . 0 ?
C12A C13A C14A C15A . . . . 0 ?
C13A C14A C15A C16A . . . . 0 ?
C14A C15A C16A C11A . . . . 0 ?
C12A C11A C16A C15A . . . . 0 ?
C10A C11A C16A C15A . . . . 169.9(7) ?



