# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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 
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data_mo_DZY_PBA_ZI_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2097646'
loop_
_audit_author_name
_audit_author_address
'Zeyang Ding'
;Jilin University
China
;
_audit_update_record             
;
2021-07-20 deposited with the CCDC.	2021-11-15 downloaded from the CCDC.
;
_audit_creation_date             2021-04-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H16 N2 O'
_chemical_formula_sum            'C22 H16 N2 O'
_chemical_formula_weight         324.37
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_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'

_cell_length_a                   36.442(3)
_cell_length_b                   6.0032(5)
_cell_length_c                   7.3912(6)
_cell_angle_alpha                90
_cell_angle_beta                 97.296(3)
_cell_angle_gamma                90
_cell_volume                     1603.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5394
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.71
_cell_measurement_theta_min      2.86
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.991
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            14738
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.713
_diffrn_reflns_theta_min         3.382
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'D8 VENTURE PHOTON II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_Friedel_coverage         0.995
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                2816
_reflns_number_total             3395
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker D8 Venture'
_computing_data_collection       'Bruker D8 Venture'
_computing_data_reduction        'Bruker D8 Venture'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2015)'
_refine_diff_density_max         0.263
_refine_diff_density_min         -0.186
_refine_diff_density_rms         0.037
_refine_ls_abs_structure_details 
;
 Flack x determined using 1188 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.0(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         3395
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0425
_refine_ls_restrained_S_all      0.985
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1229
_refine_ls_wR_factor_ref         0.1359
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(C2) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(C2') \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
Uanis(C20) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
2. Others
 Sof(C1')=Sof(H1')=Sof(C2')=Sof(H2')=Sof(C3')=Sof(H3')=Sof(C4')=Sof(H4')=
 Sof(C5')=Sof(C6')=Sof(H6')=Sof(C7')=Sof(O1')=Sof(N2')=Sof(H2'1)=Sof(C11')=
 Sof(C12')=Sof(H12')=Sof(C13')=Sof(H13')=Sof(C14')=Sof(H14')=Sof(C15')=
 Sof(H15')=Sof(C16')=Sof(H16')=Sof(C10')=Sof(H10')=Sof(C8')=Sof(C9')=Sof(N1')=1-
 FVAR(1)
 Sof(C1)=Sof(H1)=Sof(C2)=Sof(H2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4)=Sof(C5)=
 Sof(C6)=Sof(H6)=Sof(C7)=Sof(H7)=Sof(C8)=Sof(C9)=Sof(N1)=Sof(C17)=Sof(C18)=
 Sof(H18)=Sof(C19)=Sof(H19)=Sof(C20)=Sof(H20)=Sof(C21)=Sof(H21)=Sof(C22)=
 Sof(H22)=Sof(C16)=Sof(N2)=Sof(H2A)=Sof(O1)=FVAR(1)
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C6(H6), C7(H7), C1'(H1'), C2'(H2'), C3'(H3'),
 C4'(H4'), C6'(H6'), N2'(H2'1), C11(H11), C12(H12), C14(H14), C15(H15),
 C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), N2(H2A), C12'(H12'),
 C13'(H13'), C14'(H14'), C15'(H15'), C16'(H16'), C10'(H10')
3.b Fitted hexagon refined as free rotating group:
 C1(C2,C3,C4,C5,C6), C1'(C2',C3',C4',C5',C6'), C10(C11,C12,C13,C14,C15),
 C17(C18,C19,C20,C21,C22), C11'(C12',C13',C14',C15',C16')
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.69284(17) 0.0310(11) 0.9524(10) 0.024(2) Uani 0.495(8) 1 d G . P A 1
H1 H 0.7040 -0.0856 1.0271 0.028 Uiso 0.495(8) 1 calc R U P A 1
C2 C 0.71370(13) 0.2146(13) 0.9134(14) 0.019(4) Uani 0.495(8) 1 d G U P A 1
H2 H 0.7391 0.2236 0.9615 0.023 Uiso 0.495(8) 1 calc R U P A 1
C3 C 0.69740(19) 0.3852(11) 0.8041(12) 0.031(3) Uani 0.495(8) 1 d G . P A 1
H3 H 0.7117 0.5107 0.7775 0.037 Uiso 0.495(8) 1 calc R U P A 1
C4 C 0.66024(19) 0.3721(11) 0.7338(8) 0.0187(17) Uani 0.495(8) 1 d G . P A 1
H4 H 0.6491 0.4887 0.6591 0.022 Uiso 0.495(8) 1 calc R U P A 1
C5 C 0.63937(12) 0.1885(14) 0.7727(7) 0.0173(16) Uani 0.495(8) 1 d G . P A 1
C6 C 0.65567(16) 0.0179(12) 0.8820(7) 0.0255(19) Uani 0.495(8) 1 d G . P A 1
H6 H 0.6414 -0.1076 0.9086 0.031 Uiso 0.495(8) 1 calc R U P A 1
C7 C 0.5995(3) 0.1628(13) 0.7005(9) 0.0226(18) Uani 0.495(8) 1 d . . P A 1
H7 H 0.5907 0.0149 0.6794 0.027 Uiso 0.495(8) 1 calc R U P A 1
C8 C 0.5747(3) 0.3276(16) 0.6619(12) 0.014(2) Uani 0.495(8) 1 d . . P A 1
C9 C 0.5850(3) 0.555(2) 0.6913(16) 0.019(2) Uani 0.495(8) 1 d . . P A 1
N1 N 0.59138(19) 0.7428(13) 0.7107(9) 0.0272(17) Uani 0.495(8) 1 d . . P A 1
C1' C 0.68662(18) 0.0879(11) 0.9490(11) 0.029(2) Uani 0.505(8) 1 d G . P A 2
H1' H 0.6921 -0.0420 1.0208 0.035 Uiso 0.505(8) 1 calc R U P A 2
C2' C 0.71499(12) 0.2293(13) 0.9127(14) 0.033(5) Uani 0.505(8) 1 d G U P A 2
H2' H 0.7399 0.1961 0.9596 0.039 Uiso 0.505(8) 1 calc R U P A 2
C3' C 0.70695(16) 0.4193(11) 0.8076(12) 0.0202(18) Uani 0.505(8) 1 d G . P A 2
H3' H 0.7263 0.5160 0.7828 0.024 Uiso 0.505(8) 1 calc R U P A 2
C4' C 0.67054(19) 0.4679(10) 0.7389(7) 0.0190(17) Uani 0.505(8) 1 d G . P A 2
H4' H 0.6650 0.5978 0.6671 0.023 Uiso 0.505(8) 1 calc R U P A 2
C5' C 0.64217(12) 0.3265(14) 0.7753(6) 0.0206(18) Uani 0.505(8) 1 d G . P A 2
C6' C 0.65021(15) 0.1365(12) 0.8803(7) 0.0226(17) Uani 0.505(8) 1 d G . P A 2
H6' H 0.6308 0.0398 0.9052 0.027 Uiso 0.505(8) 1 calc R U P A 2
C7' C 0.60393(19) 0.3998(11) 0.7035(8) 0.0217(17) Uani 0.505(8) 1 d . . P A 2
O1' O 0.5965(2) 0.5991(17) 0.6773(13) 0.028(2) Uani 0.505(8) 1 d . . P A 2
N2' N 0.5782(3) 0.2359(14) 0.6677(10) 0.0167(19) Uani 0.505(8) 1 d . . P A 2
H2'1 H 0.5853 0.0974 0.6892 0.020 Uiso 0.505(8) 1 calc R U P A 2
C10 C 0.53760(6) 0.2771(3) 0.5926(3) 0.0252(8) Uani 1 1 d G . . . .
C11 C 0.51557(8) 0.4610(3) 0.6167(3) 0.0382(9) Uani 1 1 d G . . A .
H11 H 0.5258 0.5864 0.6834 0.046 Uiso 1 1 calc R U . . .
C12 C 0.47852(8) 0.4616(3) 0.5431(3) 0.0395(10) Uani 1 1 d G . . A .
H12 H 0.4635 0.5873 0.5596 0.047 Uiso 1 1 calc R U . . .
C13 C 0.46350(6) 0.2782(3) 0.4455(3) 0.0255(8) Uani 1 1 d G . . A .
C14 C 0.48553(6) 0.0943(3) 0.4214(3) 0.0197(6) Uani 1 1 d G . . A .
H14 H 0.4753 -0.0310 0.3546 0.024 Uiso 1 1 calc R U . . .
C15 C 0.52259(6) 0.0937(3) 0.4949(3) 0.0203(6) Uani 1 1 d G . . A .
H15 H 0.5376 -0.0320 0.4784 0.024 Uiso 1 1 calc R U . . .
C17 C 0.35946(12) 0.3257(12) 0.2398(6) 0.0132(15) Uani 0.495(8) 1 d G . P A 1
C18 C 0.33035(18) 0.4656(10) 0.2686(7) 0.0213(18) Uani 0.495(8) 1 d G . P A 1
H18 H 0.3350 0.5976 0.3386 0.026 Uiso 0.495(8) 1 calc R U P A 1
C19 C 0.29442(15) 0.4122(11) 0.1951(10) 0.021(2) Uani 0.495(8) 1 d G . P A 1
H19 H 0.2745 0.5077 0.2147 0.026 Uiso 0.495(8) 1 calc R U P A 1
C20 C 0.28759(11) 0.2189(12) 0.0927(10) 0.012(3) Uani 0.495(8) 1 d G U P A 1
H20 H 0.2630 0.1825 0.0424 0.015 Uiso 0.495(8) 1 calc R U P A 1
C21 C 0.31670(16) 0.0791(9) 0.0639(9) 0.024(2) Uani 0.495(8) 1 d G . P A 1
H21 H 0.3120 -0.0530 -0.0061 0.029 Uiso 0.495(8) 1 calc R U P A 1
C22 C 0.35263(13) 0.1325(11) 0.1375(7) 0.0182(16) Uani 0.495(8) 1 d G . P A 1
H22 H 0.3725 0.0369 0.1178 0.022 Uiso 0.495(8) 1 calc R U P A 1
C16 C 0.39817(17) 0.4007(10) 0.3152(8) 0.0162(15) Uani 0.495(8) 1 d . . P A 1
N2 N 0.4229(3) 0.2341(16) 0.3519(11) 0.019(2) Uani 0.495(8) 1 d . U P A 1
H2A H 0.4161 0.0967 0.3226 0.022 Uiso 0.495(8) 1 calc R U P A 1
O1 O 0.4048(3) 0.597(2) 0.3408(18) 0.029(3) Uani 0.495(8) 1 d . . P A 1
C11' C 0.36266(11) 0.1948(14) 0.2444(6) 0.0169(15) Uani 0.505(8) 1 d G . P A 2
C12' C 0.34137(19) 0.3780(11) 0.2798(8) 0.0207(18) Uani 0.505(8) 1 d G . P A 2
H12' H 0.3520 0.4951 0.3555 0.025 Uiso 0.505(8) 1 calc R U P A 2
C13' C 0.3045(2) 0.3901(12) 0.2043(12) 0.022(2) Uani 0.505(8) 1 d G . P A 2
H13' H 0.2899 0.5153 0.2284 0.026 Uiso 0.505(8) 1 calc R U P A 2
C14' C 0.28890(14) 0.2188(15) 0.0934(14) 0.050(6) Uani 0.505(8) 1 d G . P A 2
H14' H 0.2637 0.2271 0.0418 0.060 Uiso 0.505(8) 1 calc R U P A 2
C15' C 0.31020(18) 0.0356(13) 0.0581(11) 0.027(2) Uani 0.505(8) 1 d G . P A 2
H15' H 0.2995 -0.0814 -0.0177 0.033 Uiso 0.505(8) 1 calc R U P A 2
C16' C 0.34707(17) 0.0236(12) 0.1336(8) 0.0196(16) Uani 0.505(8) 1 d G . P A 2
H16' H 0.3616 -0.1017 0.1094 0.024 Uiso 0.505(8) 1 calc R U P A 2
C10' C 0.4019(2) 0.1659(12) 0.3226(8) 0.0167(16) Uani 0.505(8) 1 d . . P A 2
H10' H 0.4104 0.0165 0.3365 0.020 Uiso 0.505(8) 1 calc R U P A 2
C8' C 0.4269(3) 0.3243(18) 0.3762(12) 0.021(2) Uani 0.505(8) 1 d . . P A 2
C9' C 0.4164(4) 0.563(4) 0.351(2) 0.026(3) Uani 0.505(8) 1 d . . P A 2
N1' N 0.4108(2) 0.7458(12) 0.3257(10) 0.0288(17) Uani 0.505(8) 1 d . . P 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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1 0.9500 . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 H2 0.9500 . ?
C2 C3 1.3900 . ?
C3 H3 0.9500 . ?
C3 C4 1.3900 . ?
C4 H4 0.9500 . ?
C4 C5 1.3900 . ?
C5 C6 1.3900 . ?
C5 C7 1.490(12) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.347(12) . ?
C8 C9 1.427(16) . ?
C8 C10 1.416(11) . ?
C9 N1 1.155(16) . ?
C1' H1' 0.9500 . ?
C1' C2' 1.3900 . ?
C1' C6' 1.3900 . ?
C2' H2' 0.9500 . ?
C2' C3' 1.3900 . ?
C3' H3' 0.9500 . ?
C3' C4' 1.3900 . ?
C4' H4' 0.9500 . ?
C4' C5' 1.3900 . ?
C5' C6' 1.3900 . ?
C5' C7' 1.493(8) . ?
C6' H6' 0.9500 . ?
C7' O1' 1.236(12) . ?
C7' N2' 1.363(11) . ?
N2' H2'1 0.8800 . ?
N2' C10 1.531(10) . ?
C10 C11 1.3900 . ?
C10 C15 1.3900 . ?
C11 H11 0.9500 . ?
C11 C12 1.3900 . ?
C12 H12 0.9500 . ?
C12 C13 1.3900 . ?
C13 C14 1.3900 . ?
C13 N2 1.574(10) . ?
C13 C8' 1.393(11) . ?
C14 H14 0.9500 . ?
C14 C15 1.3900 . ?
C15 H15 0.9500 . ?
C17 C18 1.3900 . ?
C17 C22 1.3900 . ?
C17 C16 1.518(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.3900 . ?
C19 H19 0.9500 . ?
C19 C20 1.3900 . ?
C20 H20 0.9500 . ?
C20 C21 1.3900 . ?
C21 H21 0.9500 . ?
C21 C22 1.3900 . ?
C22 H22 0.9500 . ?
C16 N2 1.351(11) . ?
C16 O1 1.211(17) . ?
N2 H2A 0.8800 . ?
C11' C12' 1.3900 . ?
C11' C16' 1.3900 . ?
C11' C10' 1.483(10) . ?
C12' H12' 0.9500 . ?
C12' C13' 1.3900 . ?
C13' H13' 0.9500 . ?
C13' C14' 1.3900 . ?
C14' H14' 0.9500 . ?
C14' C15' 1.3900 . ?
C15' H15' 0.9500 . ?
C15' C16' 1.3900 . ?
C16' H16' 0.9500 . ?
C10' H10' 0.9500 . ?
C10' C8' 1.343(11) . ?
C8' C9' 1.49(2) . ?
C9' N1' 1.13(2) . ?

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 H1 120.0 . . ?
C2 C1 C6 120.0 . . ?
C6 C1 H1 120.0 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.0 . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 C7 122.8(6) . . ?
C6 C5 C7 117.2(6) . . ?
C1 C6 H6 120.0 . . ?
C5 C6 C1 120.0 . . ?
C5 C6 H6 120.0 . . ?
C5 C7 H7 116.6 . . ?
C8 C7 C5 126.7(7) . . ?
C8 C7 H7 116.6 . . ?
C7 C8 C9 121.0(10) . . ?
C7 C8 C10 120.3(7) . . ?
C10 C8 C9 118.7(9) . . ?
N1 C9 C8 176.3(13) . . ?
C2' C1' H1' 120.0 . . ?
C2' C1' C6' 120.0 . . ?
C6' C1' H1' 120.0 . . ?
C1' C2' H2' 120.0 . . ?
C3' C2' C1' 120.0 . . ?
C3' C2' H2' 120.0 . . ?
C2' C3' H3' 120.0 . . ?
C4' C3' C2' 120.0 . . ?
C4' C3' H3' 120.0 . . ?
C3' C4' H4' 120.0 . . ?
C5' C4' C3' 120.0 . . ?
C5' C4' H4' 120.0 . . ?
C4' C5' C6' 120.0 . . ?
C4' C5' C7' 115.8(5) . . ?
C6' C5' C7' 124.2(5) . . ?
C1' C6' H6' 120.0 . . ?
C5' C6' C1' 120.0 . . ?
C5' C6' H6' 120.0 . . ?
O1' C7' C5' 121.1(7) . . ?
O1' C7' N2' 122.4(8) . . ?
N2' C7' C5' 116.4(7) . . ?
C7' N2' H2'1 117.9 . . ?
C7' N2' C10 124.3(7) . . ?
C10 N2' H2'1 117.9 . . ?
C11 C10 C8 108.9(4) . . ?
C11 C10 N2' 128.9(3) . . ?
C11 C10 C15 120.0 . . ?
C15 C10 C8 130.7(4) . . ?
C15 C10 N2' 111.0(3) . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C14 120.0 . . ?
C12 C13 N2 130.4(3) . . ?
C12 C13 C8' 109.2(4) . . ?
C14 C13 N2 109.6(3) . . ?
C14 C13 C8' 130.7(4) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.0 . . ?
C15 C14 H14 120.0 . . ?
C10 C15 H15 120.0 . . ?
C14 C15 C10 120.0 . . ?
C14 C15 H15 120.0 . . ?
C18 C17 C22 120.0 . . ?
C18 C17 C16 117.2(5) . . ?
C22 C17 C16 122.8(5) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.0 . . ?
C22 C21 H21 120.0 . . ?
C17 C22 H22 120.0 . . ?
C21 C22 C17 120.0 . . ?
C21 C22 H22 120.0 . . ?
N2 C16 C17 114.8(7) . . ?
O1 C16 C17 120.3(7) . . ?
O1 C16 N2 124.9(8) . . ?
C13 N2 H2A 119.0 . . ?
C16 N2 C13 122.0(7) . . ?
C16 N2 H2A 119.0 . . ?
C12' C11' C16' 120.0 . . ?
C12' C11' C10' 123.6(6) . . ?
C16' C11' C10' 116.4(6) . . ?
C11' C12' H12' 120.0 . . ?
C11' C12' C13' 120.0 . . ?
C13' C12' H12' 120.0 . . ?
C12' C13' H13' 120.0 . . ?
C14' C13' C12' 120.0 . . ?
C14' C13' H13' 120.0 . . ?
C13' C14' H14' 120.0 . . ?
C13' C14' C15' 120.0 . . ?
C15' C14' H14' 120.0 . . ?
C14' C15' H15' 120.0 . . ?
C16' C15' C14' 120.0 . . ?
C16' C15' H15' 120.0 . . ?
C11' C16' H16' 120.0 . . ?
C15' C16' C11' 120.0 . . ?
C15' C16' H16' 120.0 . . ?
C11' C10' H10' 115.9 . . ?
C8' C10' C11' 128.2(7) . . ?
C8' C10' H10' 115.9 . . ?
C13 C8' C9' 117.2(10) . . ?
C10' C8' C13 123.4(9) . . ?
C10' C8' C9' 119.3(10) . . ?
N1' C9' C8' 174.8(16) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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 2097647'
loop_
_audit_author_name
_audit_author_address
'Zeyang Ding'
;Jilin University
China
;
_audit_update_record             
;
2021-07-20 deposited with the CCDC.	2021-11-15 downloaded from the CCDC.
;
_audit_creation_date             2021-04-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H16 N2 O'
_chemical_formula_sum            'C22 H16 N2 O'
_chemical_formula_weight         324.37
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   3.9543(2)
_cell_length_b                   11.5033(7)
_cell_length_c                   35.785(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.144(2)
_cell_angle_gamma                90
_cell_volume                     1626.61(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9861
_cell_measurement_temperature    291.0
_cell_measurement_theta_max      26.738
_cell_measurement_theta_min      2.886
_shelx_estimated_absorpt_T_max   0.992
_shelx_estimated_absorpt_T_min   0.990
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            28375
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.784
_diffrn_reflns_theta_min         2.886
_diffrn_ambient_temperature      291.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2871
_reflns_number_total             3420
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.207
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.170
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3420
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0853
_refine_ls_R_factor_gt           0.0739
_refine_ls_restrained_S_all      1.170
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0234P)²+2.1990P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1598
_refine_ls_wR_factor_ref         0.1654
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 N002(H002), C003(H003), C004(H004), C006(H006), C00B(H00B), C00C(H00C),
 C00E(H00E), C00G(H00G), C00H(H00H), C00J(H00J), C00K(H00K), C00L(H00L),
 C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
O001 O 0.3684(6) 0.55646(17) 0.15691(6) 0.0564(6) Uani 1 1 d . . . . .
N002 N 0.4831(6) 0.37104(18) 0.17456(6) 0.0408(6) Uani 1 1 d . . . . .
H002 H 0.4705 0.3000 0.1671 0.049 Uiso 1 1 calc R U . . .
C003 C 0.5854(7) 0.2968(2) 0.23651(7) 0.0361(6) Uani 1 1 d . . . . .
H003 H 0.4801 0.2283 0.2287 0.043 Uiso 1 1 calc R U . . .
C004 C 0.8959(7) 0.4987(2) 0.25949(7) 0.0377(6) Uani 1 1 d . . . . .
H004 H 1.0002 0.5675 0.2672 0.045 Uiso 1 1 calc R U . . .
C005 C 0.8733(7) 0.4080(2) 0.28497(7) 0.0326(5) Uani 1 1 d . . . . .
C006 C 0.7143(7) 0.3062(2) 0.27281(7) 0.0367(6) Uani 1 1 d . . . . .
H006 H 0.6947 0.2440 0.2892 0.044 Uiso 1 1 calc R U . . .
C007 C 1.0151(7) 0.4210(2) 0.32362(7) 0.0355(6) Uani 1 1 d . . . . .
C008 C 0.6108(7) 0.3886(2) 0.21144(7) 0.0345(6) Uani 1 1 d . . . . .
C009 C 0.2668(7) 0.4083(2) 0.11148(7) 0.0369(6) Uani 1 1 d . . . . .
C00A C 1.1603(7) 0.3507(2) 0.38900(7) 0.0386(6) Uani 1 1 d . . . . .
C00B C 0.7693(7) 0.4903(2) 0.22320(7) 0.0395(6) Uani 1 1 d . . . . .
H00B H 0.7899 0.5523 0.2068 0.047 Uiso 1 1 calc R U . . .
C00C C 1.3370(8) 0.2594(2) 0.40576(8) 0.0446(7) Uani 1 1 d . . . . .
H00C H 1.3824 0.1932 0.3919 0.054 Uiso 1 1 calc R U . . .
C00D C 0.3776(7) 0.4527(2) 0.14939(7) 0.0387(6) Uani 1 1 d . . . . .
C00E C 1.0362(7) 0.3381(2) 0.34998(7) 0.0396(6) Uani 1 1 d . . . . .
H00E H 0.9641 0.2642 0.3427 0.048 Uiso 1 1 calc R U . . .
C00F C 1.1602(9) 0.5329(3) 0.33209(8) 0.0507(8) Uani 1 1 d . . . . .
C00G C 0.3281(8) 0.2967(2) 0.09888(8) 0.0472(7) Uani 1 1 d . . . . .
H00G H 0.4381 0.2435 0.1147 0.057 Uiso 1 1 calc R U . . .
C00H C 1.0942(8) 0.4488(3) 0.41034(8) 0.0473(7) Uani 1 1 d . . . . .
H00H H 0.9751 0.5108 0.3996 0.057 Uiso 1 1 calc R U . . .
N00I N 1.2836(11) 0.6209(3) 0.33697(8) 0.0839(12) Uani 1 1 d . . . . .
C00J C 0.1013(8) 0.4862(3) 0.08750(8) 0.0470(7) Uani 1 1 d . . . . .
H00J H 0.0597 0.5615 0.0956 0.056 Uiso 1 1 calc R U . . .
C00K C 0.2269(9) 0.2640(3) 0.06300(8) 0.0569(9) Uani 1 1 d . . . . .
H00K H 0.2711 0.1891 0.0547 0.068 Uiso 1 1 calc R U . . .
C00L C 1.4470(9) 0.2655(3) 0.44293(8) 0.0549(8) Uani 1 1 d . . . . .
H00L H 1.5646 0.2035 0.4539 0.066 Uiso 1 1 calc R U . . .
C00M C 1.2050(9) 0.4544(3) 0.44747(8) 0.0549(8) Uani 1 1 d . . . . .
H00M H 1.1594 0.5201 0.4616 0.066 Uiso 1 1 calc R U . . .
C00N C 0.0606(9) 0.3420(3) 0.03947(8) 0.0574(9) Uani 1 1 d . . . . .
H00N H -0.0086 0.3196 0.0154 0.069 Uiso 1 1 calc R U . . .
C00O C 1.3823(9) 0.3632(3) 0.46363(8) 0.0580(9) Uani 1 1 d . . . . .
H00O H 1.4581 0.3677 0.4885 0.070 Uiso 1 1 calc R U . . .
C00P C -0.0024(9) 0.4528(3) 0.05174(8) 0.0576(9) Uani 1 1 d . . . . .
H00P H -0.1150 0.5055 0.0360 0.069 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
O001 C00D 1.224(3) . ?
N002 H002 0.8600 . ?
N002 C008 1.410(3) . ?
N002 C00D 1.356(3) . ?
C003 H003 0.9300 . ?
C003 C006 1.382(3) . ?
C003 C008 1.391(3) . ?
C004 H004 0.9300 . ?
C004 C005 1.391(3) . ?
C004 C00B 1.377(4) . ?
C005 C006 1.391(3) . ?
C005 C007 1.481(3) . ?
C006 H006 0.9300 . ?
C007 C00E 1.342(4) . ?
C007 C00F 1.437(4) . ?
C008 C00B 1.386(4) . ?
C009 C00D 1.500(3) . ?
C009 C00G 1.384(4) . ?
C009 C00J 1.387(4) . ?
C00A C00C 1.385(4) . ?
C00A C00E 1.470(3) . ?
C00A C00H 1.393(4) . ?
C00B H00B 0.9300 . ?
C00C H00C 0.9300 . ?
C00C C00L 1.385(4) . ?
C00E H00E 0.9300 . ?
C00F N00I 1.134(4) . ?
C00G H00G 0.9300 . ?
C00G C00K 1.383(4) . ?
C00H H00H 0.9300 . ?
C00H C00M 1.385(4) . ?
C00J H00J 0.9300 . ?
C00J C00P 1.384(4) . ?
C00K H00K 0.9300 . ?
C00K C00N 1.381(4) . ?
C00L H00L 0.9300 . ?
C00L C00O 1.376(5) . ?
C00M H00M 0.9300 . ?
C00M C00O 1.377(5) . ?
C00N H00N 0.9300 . ?
C00N C00P 1.374(5) . ?
C00O H00O 0.9300 . ?
C00P H00P 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
C008 N002 H002 116.1 . . ?
C00D N002 H002 116.1 . . ?
C00D N002 C008 127.8(2) . . ?
C006 C003 H003 119.5 . . ?
C006 C003 C008 121.0(2) . . ?
C008 C003 H003 119.5 . . ?
C005 C004 H004 118.8 . . ?
C00B C004 H004 118.8 . . ?
C00B C004 C005 122.4(2) . . ?
C004 C005 C006 117.8(2) . . ?
C004 C005 C007 120.3(2) . . ?
C006 C005 C007 121.9(2) . . ?
C003 C006 C005 120.4(2) . . ?
C003 C006 H006 119.8 . . ?
C005 C006 H006 119.8 . . ?
C00E C007 C005 126.6(2) . . ?
C00E C007 C00F 118.3(2) . . ?
C00F C007 C005 115.0(2) . . ?
C003 C008 N002 117.6(2) . . ?
C00B C008 N002 123.2(2) . . ?
C00B C008 C003 119.2(2) . . ?
C00G C009 C00D 124.2(2) . . ?
C00G C009 C00J 118.8(3) . . ?
C00J C009 C00D 117.0(2) . . ?
C00C C00A C00E 118.8(2) . . ?
C00C C00A C00H 118.6(2) . . ?
C00H C00A C00E 122.6(3) . . ?
C004 C00B C008 119.3(2) . . ?
C004 C00B H00B 120.3 . . ?
C008 C00B H00B 120.3 . . ?
C00A C00C H00C 119.6 . . ?
C00A C00C C00L 120.8(3) . . ?
C00L C00C H00C 119.6 . . ?
O001 C00D N002 122.7(2) . . ?
O001 C00D C009 121.4(2) . . ?
N002 C00D C009 115.9(2) . . ?
C007 C00E C00A 127.4(2) . . ?
C007 C00E H00E 116.3 . . ?
C00A C00E H00E 116.3 . . ?
N00I C00F C007 176.2(4) . . ?
C009 C00G H00G 119.8 . . ?
C00K C00G C009 120.4(3) . . ?
C00K C00G H00G 119.8 . . ?
C00A C00H H00H 119.9 . . ?
C00M C00H C00A 120.3(3) . . ?
C00M C00H H00H 119.9 . . ?
C009 C00J H00J 119.7 . . ?
C00P C00J C009 120.6(3) . . ?
C00P C00J H00J 119.7 . . ?
C00G C00K H00K 119.9 . . ?
C00N C00K C00G 120.3(3) . . ?
C00N C00K H00K 119.9 . . ?
C00C C00L H00L 120.0 . . ?
C00O C00L C00C 120.0(3) . . ?
C00O C00L H00L 120.0 . . ?
C00H C00M H00M 119.8 . . ?
C00O C00M C00H 120.4(3) . . ?
C00O C00M H00M 119.8 . . ?
C00K C00N H00N 120.1 . . ?
C00P C00N C00K 119.8(3) . . ?
C00P C00N H00N 120.1 . . ?
C00L C00O C00M 119.9(3) . . ?
C00L C00O H00O 120.1 . . ?
C00M C00O H00O 120.1 . . ?
C00J C00P H00P 119.9 . . ?
C00N C00P C00J 120.1(3) . . ?
C00N C00P H00P 119.9 . . ?

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
N002 C008 C00B C004 -178.0(3) . . . . ?
C003 C008 C00B C004 -0.4(4) . . . . ?
C004 C005 C006 C003 0.2(4) . . . . ?
C004 C005 C007 C00E -174.1(3) . . . . ?
C004 C005 C007 C00F 2.1(4) . . . . ?
C005 C004 C00B C008 0.5(4) . . . . ?
C005 C007 C00E C00A -176.7(3) . . . . ?
C006 C003 C008 N002 178.0(3) . . . . ?
C006 C003 C008 C00B 0.3(4) . . . . ?
C006 C005 C007 C00E 6.0(4) . . . . ?
C006 C005 C007 C00F -177.9(3) . . . . ?
C007 C005 C006 C003 -179.9(3) . . . . ?
C008 N002 C00D O001 -3.2(5) . . . . ?
C008 N002 C00D C009 177.6(3) . . . . ?
C008 C003 C006 C005 -0.1(4) . . . . ?
C009 C00G C00K C00N -0.6(5) . . . . ?
C009 C00J C00P C00N -0.6(5) . . . . ?
C00A C00C C00L C00O -0.3(5) . . . . ?
C00A C00H C00M C00O 0.1(5) . . . . ?
C00B C004 C005 C006 -0.4(4) . . . . ?
C00B C004 C005 C007 179.7(3) . . . . ?
C00C C00A C00E C007 -144.6(3) . . . . ?
C00C C00A C00H C00M 0.3(5) . . . . ?
C00C C00L C00O C00M 0.7(5) . . . . ?
C00D N002 C008 C003 156.4(3) . . . . ?
C00D N002 C008 C00B -25.9(5) . . . . ?
C00D C009 C00G C00K -177.8(3) . . . . ?
C00D C009 C00J C00P 178.6(3) . . . . ?
C00E C00A C00C C00L -177.4(3) . . . . ?
C00E C00A C00H C00M 177.3(3) . . . . ?
C00F C007 C00E C00A 7.3(5) . . . . ?
C00G C009 C00D O001 167.5(3) . . . . ?
C00G C009 C00D N002 -13.3(4) . . . . ?
C00G C009 C00J C00P 0.4(5) . . . . ?
C00G C00K C00N C00P 0.4(6) . . . . ?
C00H C00A C00C C00L -0.2(4) . . . . ?
C00H C00A C00E C007 38.3(5) . . . . ?
C00H C00M C00O C00L -0.6(5) . . . . ?
C00J C009 C00D O001 -10.6(4) . . . . ?
C00J C009 C00D N002 168.6(3) . . . . ?
C00J C009 C00G C00K 0.2(5) . . . . ?
C00K C00N C00P C00J 0.2(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
