# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
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# Crystallographic Data Centre (CCDC).
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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data_mo_210620c_0m
_database_code_depnum_ccdc_archive 'CCDC 2122378'
_audit_update_record             
;
2021-11-16 deposited with the CCDC.	2022-02-09 downloaded from the CCDC.
;
_audit_creation_date             2021-06-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H13 N3 O2'
_chemical_formula_sum            'C17 H13 N3 O2'
_chemical_formula_weight         291.30
_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                   10.683(5)
_cell_length_b                   32.548(15)
_cell_length_c                   8.787(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.383(7)
_cell_angle_gamma                90
_cell_volume                     3053(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    1572
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      20.134
_cell_measurement_theta_min      2.402
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.989
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.5293
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.0993 before and 0.0578 after correction. The Ratio of minimum to maximum transmission is 0.7092. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2156
_diffrn_reflns_av_unetI/netI     0.2844
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.928
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            33354
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.928
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.346
_diffrn_reflns_theta_min         1.908
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2314
_reflns_number_total             10129
_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 v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.193
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.917
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         10129
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.3600
_refine_ls_R_factor_gt           0.0972
_refine_ls_restrained_S_all      0.923
_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)+(0.0856P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1795
_refine_ls_wR_factor_ref         0.2722
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Rigid body (RIGU) restrains
 C15A, C16A, C17A, C12A, C13A, C14A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Secondary CH2 refined with riding coordinates:
 C11A(H11A,H11B), C11B(H11C,H11D)
3.b Aromatic/amide H refined with riding coordinates:
 C1A(H1A), C2A(H2A), C3A(H3A), C4A(H4A), C5A(H5A), C10A(H10A), C15A(H15A),
 C14A(H14A), C13A(H13A), C17A(H17A), C16A(H16A), C1B(H1B), C2B(H2B), C3B(H3B),
 C4B(H4B), C5B(H5B), C10B(H10B), C13B(H13B), C14B(H14B), C15B(H15B), C16B(H16B),
  C17B(H17B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_special_details      
;
The structure was solved using Direct Methods (ShelXS). RE = 0.2, Nqual =  -1, Ralpha = 0.069
;
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
O1A O 0.7914(3) 0.82283(10) 0.7018(5) 0.1136(13) Uani 1 1 d . . . . .
O2A O 1.1004(3) 0.83622(9) 0.6852(4) 0.0882(10) Uani 1 1 d . . . . .
N1A N 0.8963(3) 0.93095(10) 0.9455(4) 0.0564(8) Uani 1 1 d . . . . .
N2A N 1.0127(3) 0.94215(11) 0.9035(4) 0.0728(10) Uani 1 1 d . . . . .
N3A N 1.0590(3) 0.91134(11) 0.8302(4) 0.0688(10) Uani 1 1 d . . . . .
C1A C 0.8401(4) 0.73754(15) 0.6803(6) 0.0803(14) Uani 1 1 d . . . . .
H1A H 0.7661 0.7469 0.6328 0.096 Uiso 1 1 calc R . . . .
C2A C 0.8609(5) 0.69631(16) 0.6911(7) 0.1026(18) Uani 1 1 d . . . . .
H2A H 0.8027 0.6777 0.6499 0.123 Uiso 1 1 calc R . . . .
C3A C 0.9697(6) 0.68261(17) 0.7641(7) 0.117(2) Uani 1 1 d . . . . .
H3A H 0.9841 0.6546 0.7751 0.140 Uiso 1 1 calc R . . . .
C4A C 1.0560(5) 0.71005(17) 0.8200(7) 0.121(2) Uani 1 1 d . . . . .
H4A H 1.1298 0.7006 0.8678 0.145 Uiso 1 1 calc R . . . .
C5A C 1.0357(4) 0.75138(16) 0.8070(6) 0.0864(15) Uani 1 1 d . . . . .
H5A H 1.0959 0.7698 0.8446 0.104 Uiso 1 1 calc R . . . .
C6A C 0.9263(4) 0.76575(13) 0.7383(5) 0.0594(11) Uani 1 1 d . . . . .
C7A C 0.8968(4) 0.80967(14) 0.7292(5) 0.0701(12) Uani 1 1 d . . . . .
C8A C 1.0005(4) 0.84209(13) 0.7459(5) 0.0662(11) Uani 1 1 d . . . . .
C9A C 0.9737(4) 0.88021(11) 0.8244(4) 0.0545(10) Uani 1 1 d . . . . .
C10A C 0.8704(3) 0.89300(12) 0.8982(4) 0.0560(10) Uani 1 1 d . . . . .
H10A H 0.7973 0.8782 0.9123 0.067 Uiso 1 1 calc R . . . .
C11A C 0.8197(4) 0.95956(12) 1.0305(5) 0.0681(12) Uani 1 1 d . . . . .
H11A H 0.7369 0.9614 0.9812 0.082 Uiso 1 1 calc R . . . .
H11B H 0.8573 0.9867 1.0286 0.082 Uiso 1 1 calc R . . . .
C15A C 0.7752(7) 0.9232(2) 1.4879(8) 0.137(2) Uani 1 1 d . U . . .
H15A H 0.7655 0.9146 1.5877 0.164 Uiso 1 1 calc R . . . .
C14A C 0.8882(6) 0.9400(2) 1.4485(7) 0.138(2) Uani 1 1 d . U . . .
H14A H 0.9533 0.9434 1.5210 0.165 Uiso 1 1 calc R . . . .
C13A C 0.9023(5) 0.95176(16) 1.2992(6) 0.0998(16) Uani 1 1 d . U . . .
H13A H 0.9774 0.9635 1.2713 0.120 Uiso 1 1 calc R . . . .
C12A C 0.8076(4) 0.94644(12) 1.1924(5) 0.0612(10) Uani 1 1 d . U . . .
C17A C 0.6956(5) 0.93019(14) 1.2391(7) 0.0927(15) Uani 1 1 d . U . . .
H17A H 0.6295 0.9268 1.1678 0.111 Uiso 1 1 calc R . . . .
C16A C 0.6795(7) 0.91899(18) 1.3862(8) 0.124(2) Uani 1 1 d . U . . .
H16A H 0.6031 0.9086 1.4155 0.149 Uiso 1 1 calc R . . . .
O1B O 0.3002(3) 0.67381(9) 0.4915(4) 0.0966(11) Uani 1 1 d . . . . .
O2B O 0.6100(3) 0.66037(9) 0.5009(4) 0.0976(11) Uani 1 1 d . . . . .
N1B N 0.3810(3) 0.57099(10) 0.2249(3) 0.0547(8) Uani 1 1 d . . . . .
N2B N 0.5005(4) 0.55893(10) 0.2552(4) 0.0775(10) Uani 1 1 d . . . . .
N3B N 0.5559(3) 0.58809(11) 0.3347(4) 0.0751(10) Uani 1 1 d . . . . .
C1B C 0.5375(4) 0.74763(15) 0.4062(6) 0.0807(14) Uani 1 1 d . . . . .
H1B H 0.5944 0.7304 0.3606 0.097 Uiso 1 1 calc R . . . .
C2B C 0.5569(5) 0.78917(17) 0.4082(7) 0.1075(18) Uani 1 1 d . . . . .
H2B H 0.6264 0.8002 0.3626 0.129 Uiso 1 1 calc R . . . .
C3B C 0.4738(6) 0.81462(16) 0.4774(8) 0.115(2) Uani 1 1 d . . . . .
H3B H 0.4887 0.8428 0.4802 0.138 Uiso 1 1 calc R . . . .
C4B C 0.3698(5) 0.79920(15) 0.5422(7) 0.0969(17) Uani 1 1 d . . . . .
H4B H 0.3136 0.8167 0.5878 0.116 Uiso 1 1 calc R . . . .
C5B C 0.3493(4) 0.75806(14) 0.5392(5) 0.0714(12) Uani 1 1 d . . . . .
H5B H 0.2782 0.7475 0.5826 0.086 Uiso 1 1 calc R . . . .
C6B C 0.4331(4) 0.73130(12) 0.4722(5) 0.0596(11) Uani 1 1 d . . . . .
C7B C 0.4044(4) 0.68748(13) 0.4682(5) 0.0680(12) Uani 1 1 d . . . . .
C8B C 0.5068(4) 0.65537(13) 0.4396(5) 0.0675(12) Uani 1 1 d . . . . .
C9B C 0.4723(3) 0.61919(11) 0.3531(4) 0.0537(10) Uani 1 1 d . . . . .
C10B C 0.3611(3) 0.60781(11) 0.2822(4) 0.0530(10) Uani 1 1 d . . . . .
H10B H 0.2871 0.6229 0.2756 0.064 Uiso 1 1 calc R . . . .
C11B C 0.2942(4) 0.54444(11) 0.1342(5) 0.0635(11) Uani 1 1 d . . . . .
H11C H 0.2101 0.5478 0.1700 0.076 Uiso 1 1 calc R . . . .
H11D H 0.3182 0.5160 0.1498 0.076 Uiso 1 1 calc R . . . .
C12B C 0.2936(3) 0.55395(12) -0.0315(5) 0.0566(10) Uani 1 1 d . . . . .
C13B C 0.3491(4) 0.52836(13) -0.1325(6) 0.0725(12) Uani 1 1 d . . . . .
H13B H 0.3874 0.5044 -0.0966 0.087 Uiso 1 1 calc R . . . .
C14B C 0.3497(4) 0.53706(18) -0.2837(6) 0.0894(15) Uani 1 1 d . . . . .
H14B H 0.3892 0.5193 -0.3495 0.107 Uiso 1 1 calc R . . . .
C15B C 0.2924(5) 0.5718(2) -0.3392(6) 0.0994(17) Uani 1 1 d . . . . .
H15B H 0.2904 0.5775 -0.4430 0.119 Uiso 1 1 calc R . . . .
C16B C 0.2378(5) 0.59816(18) -0.2393(8) 0.1068(18) Uani 1 1 d . . . . .
H16B H 0.2014 0.6224 -0.2752 0.128 Uiso 1 1 calc R . . . .
C17B C 0.2366(4) 0.58895(14) -0.0875(6) 0.0840(14) Uani 1 1 d . . . . .
H17B H 0.1967 0.6066 -0.0216 0.101 Uiso 1 1 calc R . . . .


_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
O1A C7A 1.219(4) . ?
O2A C8A 1.228(4) . ?
N1A N2A 1.362(4) . ?
N1A C10A 1.328(4) . ?
N1A C11A 1.465(5) . ?
N2A N3A 1.301(4) . ?
N3A C9A 1.363(4) . ?
C1A H1A 0.9300 . ?
C1A C2A 1.363(6) . ?
C1A C6A 1.383(5) . ?
C2A H2A 0.9300 . ?
C2A C3A 1.377(7) . ?
C3A H3A 0.9300 . ?
C3A C4A 1.361(7) . ?
C4A H4A 0.9300 . ?
C4A C5A 1.366(6) . ?
C5A H5A 0.9300 . ?
C5A C6A 1.375(6) . ?
C6A C7A 1.465(6) . ?
C7A C8A 1.532(6) . ?
C8A C9A 1.454(5) . ?
C9A C10A 1.367(5) . ?
C10A H10A 0.9300 . ?
C11A H11A 0.9700 . ?
C11A H11B 0.9700 . ?
C11A C12A 1.496(6) . ?
C15A H15A 0.9300 . ?
C15A C14A 1.383(9) . ?
C15A C16A 1.336(9) . ?
C14A H14A 0.9300 . ?
C14A C13A 1.380(7) . ?
C13A H13A 0.9300 . ?
C13A C12A 1.362(6) . ?
C12A C17A 1.387(6) . ?
C17A H17A 0.9300 . ?
C17A C16A 1.361(7) . ?
C16A H16A 0.9300 . ?
O1B C7B 1.224(4) . ?
O2B C8B 1.217(5) . ?
N1B N2B 1.351(4) . ?
N1B C10B 1.320(4) . ?
N1B C11B 1.477(5) . ?
N2B N3B 1.306(4) . ?
N3B C9B 1.365(4) . ?
C1B H1B 0.9300 . ?
C1B C2B 1.368(6) . ?
C1B C6B 1.384(6) . ?
C2B H2B 0.9300 . ?
C2B C3B 1.375(7) . ?
C3B H3B 0.9300 . ?
C3B C4B 1.365(7) . ?
C4B H4B 0.9300 . ?
C4B C5B 1.357(6) . ?
C5B H5B 0.9300 . ?
C5B C6B 1.396(5) . ?
C6B C7B 1.459(5) . ?
C7B C8B 1.542(5) . ?
C8B C9B 1.441(5) . ?
C9B C10B 1.369(5) . ?
C10B H10B 0.9300 . ?
C11B H11C 0.9700 . ?
C11B H11D 0.9700 . ?
C11B C12B 1.488(5) . ?
C12B C13B 1.370(5) . ?
C12B C17B 1.374(6) . ?
C13B H13B 0.9300 . ?
C13B C14B 1.359(6) . ?
C14B H14B 0.9300 . ?
C14B C15B 1.366(7) . ?
C15B H15B 0.9300 . ?
C15B C16B 1.375(7) . ?
C16B H16B 0.9300 . ?
C16B C17B 1.368(7) . ?
C17B H17B 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
N2A N1A C11A 120.2(3) . . ?
C10A N1A N2A 110.2(3) . . ?
C10A N1A C11A 129.6(3) . . ?
N3A N2A N1A 107.3(3) . . ?
N2A N3A C9A 108.9(3) . . ?
C2A C1A H1A 119.2 . . ?
C2A C1A C6A 121.6(4) . . ?
C6A C1A H1A 119.2 . . ?
C1A C2A H2A 120.6 . . ?
C1A C2A C3A 118.9(5) . . ?
C3A C2A H2A 120.6 . . ?
C2A C3A H3A 120.0 . . ?
C4A C3A C2A 120.1(5) . . ?
C4A C3A H3A 120.0 . . ?
C3A C4A H4A 119.6 . . ?
C3A C4A C5A 120.9(5) . . ?
C5A C4A H4A 119.6 . . ?
C4A C5A H5A 120.0 . . ?
C4A C5A C6A 120.0(4) . . ?
C6A C5A H5A 120.0 . . ?
C1A C6A C7A 119.3(4) . . ?
C5A C6A C1A 118.5(4) . . ?
C5A C6A C7A 122.2(4) . . ?
O1A C7A C6A 123.2(4) . . ?
O1A C7A C8A 115.8(4) . . ?
C6A C7A C8A 120.9(4) . . ?
O2A C8A C7A 119.3(4) . . ?
O2A C8A C9A 122.0(4) . . ?
C9A C8A C7A 118.5(4) . . ?
N3A C9A C8A 120.5(4) . . ?
N3A C9A C10A 107.9(3) . . ?
C10A C9A C8A 131.6(4) . . ?
N1A C10A C9A 105.7(3) . . ?
N1A C10A H10A 127.2 . . ?
C9A C10A H10A 127.2 . . ?
N1A C11A H11A 109.2 . . ?
N1A C11A H11B 109.2 . . ?
N1A C11A C12A 112.1(3) . . ?
H11A C11A H11B 107.9 . . ?
C12A C11A H11A 109.2 . . ?
C12A C11A H11B 109.2 . . ?
C14A C15A H15A 119.2 . . ?
C16A C15A H15A 119.2 . . ?
C16A C15A C14A 121.6(7) . . ?
C15A C14A H14A 120.7 . . ?
C13A C14A C15A 118.6(6) . . ?
C13A C14A H14A 120.7 . . ?
C14A C13A H13A 119.6 . . ?
C12A C13A C14A 120.8(5) . . ?
C12A C13A H13A 119.6 . . ?
C13A C12A C11A 121.9(4) . . ?
C13A C12A C17A 118.0(5) . . ?
C17A C12A C11A 120.0(4) . . ?
C12A C17A H17A 119.1 . . ?
C16A C17A C12A 121.9(6) . . ?
C16A C17A H17A 119.1 . . ?
C15A C16A C17A 119.0(7) . . ?
C15A C16A H16A 120.5 . . ?
C17A C16A H16A 120.5 . . ?
N2B N1B C11B 120.2(3) . . ?
C10B N1B N2B 110.7(3) . . ?
C10B N1B C11B 129.0(3) . . ?
N3B N2B N1B 107.3(3) . . ?
N2B N3B C9B 108.5(3) . . ?
C2B C1B H1B 120.1 . . ?
C2B C1B C6B 119.9(4) . . ?
C6B C1B H1B 120.1 . . ?
C1B C2B H2B 120.0 . . ?
C1B C2B C3B 120.1(5) . . ?
C3B C2B H2B 120.0 . . ?
C2B C3B H3B 119.5 . . ?
C4B C3B C2B 121.0(5) . . ?
C4B C3B H3B 119.5 . . ?
C3B C4B H4B 120.4 . . ?
C5B C4B C3B 119.2(5) . . ?
C5B C4B H4B 120.4 . . ?
C4B C5B H5B 119.4 . . ?
C4B C5B C6B 121.2(4) . . ?
C6B C5B H5B 119.4 . . ?
C1B C6B C5B 118.6(4) . . ?
C1B C6B C7B 122.5(4) . . ?
C5B C6B C7B 118.8(4) . . ?
O1B C7B C6B 122.9(4) . . ?
O1B C7B C8B 115.9(4) . . ?
C6B C7B C8B 121.1(4) . . ?
O2B C8B C7B 118.2(4) . . ?
O2B C8B C9B 123.4(4) . . ?
C9B C8B C7B 118.2(4) . . ?
N3B C9B C8B 120.9(3) . . ?
N3B C9B C10B 107.8(3) . . ?
C10B C9B C8B 131.3(4) . . ?
N1B C10B C9B 105.6(3) . . ?
N1B C10B H10B 127.2 . . ?
C9B C10B H10B 127.2 . . ?
N1B C11B H11C 109.1 . . ?
N1B C11B H11D 109.1 . . ?
N1B C11B C12B 112.5(3) . . ?
H11C C11B H11D 107.8 . . ?
C12B C11B H11C 109.1 . . ?
C12B C11B H11D 109.1 . . ?
C13B C12B C11B 121.5(4) . . ?
C13B C12B C17B 118.0(4) . . ?
C17B C12B C11B 120.5(4) . . ?
C12B C13B H13B 119.1 . . ?
C14B C13B C12B 121.8(4) . . ?
C14B C13B H13B 119.1 . . ?
C13B C14B H14B 120.0 . . ?
C13B C14B C15B 120.1(5) . . ?
C15B C14B H14B 120.0 . . ?
C14B C15B H15B 120.5 . . ?
C14B C15B C16B 119.0(5) . . ?
C16B C15B H15B 120.5 . . ?
C15B C16B H16B 119.8 . . ?
C17B C16B C15B 120.5(5) . . ?
C17B C16B H16B 119.8 . . ?
C12B C17B H17B 119.7 . . ?
C16B C17B C12B 120.6(5) . . ?
C16B C17B H17B 119.7 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
