# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 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 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2ver0-8722-14146_zra-521
_database_code_depnum_ccdc_archive 'CCDC 2067829'
loop_
_audit_author_name
_audit_author_address
'Olga Bakulina'
;Saint Petersburg State University
Russia
;
_audit_update_record             
;
2021-03-03 deposited with the CCDC.	2021-04-05 downloaded from the CCDC.
;
_audit_creation_date             2021-03-03
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6257)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H25 N O3'
_chemical_formula_sum            'C31 H25 N O3'
_chemical_formula_weight         459.52
_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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   5.71200(10)
_cell_length_b                   10.0398(2)
_cell_length_c                   21.6602(3)
_cell_angle_alpha                84.510(2)
_cell_angle_beta                 87.428(2)
_cell_angle_gamma                78.784(2)
_cell_volume                     1212.40(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6424
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.1060
_cell_measurement_theta_min      2.0490
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.641
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_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    1.259
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             484
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            11518
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.483
_diffrn_reflns_theta_min         2.050
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3839
_reflns_number_total             4515
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         4515
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0451
_refine_ls_restrained_S_all      1.041
_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)+(0.0750P)²+0.1796P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1198
_refine_ls_wR_factor_ref         0.1258
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C19(H19), C20(H20)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3A), C4(H4), C5(H5), C8(H8), C9(H9), C11(H11), C12(H12), C14(H14),
  C15(H15), C16(H16), C17(H17), C21(H21), C24(H24), C25(H25), C26(H26),
 C27(H27), C28(H28), C30(H30)
2.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   mixed
_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
O1 O 0.70584(18) 0.46526(10) 0.32706(4) 0.0199(2) Uani 1 1 d . . . . .
C1 C 0.1800(2) 0.56837(14) 0.37305(6) 0.0190(3) Uani 1 1 d . . . . .
C31 C 0.3219(3) 0.63619(14) 0.41211(6) 0.0196(3) Uani 1 1 d . . . . .
O2 O 0.18289(18) 0.57952(10) 0.31653(4) 0.0226(2) Uani 1 1 d . . . . .
N2 N 0.6752(2) 0.57186(12) 0.22975(5) 0.0194(3) Uani 1 1 d . . . . .
C2 C 0.2619(3) 0.63837(15) 0.47546(7) 0.0235(3) Uani 1 1 d . . . . .
H2 H 0.139982 0.595340 0.491979 0.028 Uiso 1 1 calc R U . . .
O3 O 0.03965(19) 0.49437(10) 0.40628(5) 0.0229(2) Uani 1 1 d . . . . .
C3 C 0.3813(3) 0.70355(17) 0.51384(7) 0.0273(3) Uani 1 1 d . . . . .
H3A H 0.340281 0.703869 0.555874 0.033 Uiso 1 1 calc R U . . .
C4 C 0.5620(3) 0.76822(16) 0.48948(7) 0.0268(3) Uani 1 1 d . . . . .
H4 H 0.641904 0.812992 0.514956 0.032 Uiso 1 1 calc R U . . .
C5 C 0.6235(3) 0.76604(15) 0.42680(7) 0.0235(3) Uani 1 1 d . . . . .
H5 H 0.746156 0.809256 0.410935 0.028 Uiso 1 1 calc R U . . .
C6 C 0.5072(3) 0.70110(14) 0.38701(6) 0.0193(3) Uani 1 1 d . . . . .
C7 C 0.7435(3) 0.44203(14) 0.20392(6) 0.0195(3) Uani 1 1 d . . . . .
C8 C 0.5863(3) 0.39794(15) 0.16743(7) 0.0225(3) Uani 1 1 d . . . . .
H8 H 0.437301 0.451964 0.159275 0.027 Uiso 1 1 calc R U . . .
C9 C 0.6517(3) 0.27271(16) 0.14303(7) 0.0249(3) Uani 1 1 d . . . . .
H9 H 0.545557 0.243774 0.118362 0.030 Uiso 1 1 calc R U . . .
C10 C 0.8728(3) 0.18964(15) 0.15474(7) 0.0244(3) Uani 1 1 d . . . . .
C11 C 0.9662(3) 0.36160(15) 0.21621(6) 0.0220(3) Uani 1 1 d . . . . .
H11 H 1.072315 0.391595 0.240513 0.026 Uiso 1 1 calc R U . . .
C12 C 1.0293(3) 0.23564(15) 0.19182(7) 0.0235(3) Uani 1 1 d . . . . .
H12 H 1.177768 0.181372 0.200343 0.028 Uiso 1 1 calc R U . . .
C13 C 0.9425(3) 0.05255(17) 0.12864(8) 0.0334(4) Uani 1 1 d . . . . .
H13A H 0.812163 0.035738 0.105955 0.050 Uiso 1 1 calc R U . . .
H13B H 0.979710 -0.017577 0.162017 0.050 Uiso 1 1 calc R U . . .
H13C H 1.079769 0.052465 0.101396 0.050 Uiso 1 1 calc R U . . .
C14 C 0.6328(4) 0.7629(2) 0.01620(8) 0.0484(5) Uani 1 1 d . . . . .
H14 H 0.530117 0.806243 -0.014810 0.058 Uiso 1 1 calc R U . . .
C15 C 0.8642(4) 0.7049(2) 0.00091(8) 0.0476(5) Uani 1 1 d . . . . .
H15 H 0.916487 0.707223 -0.040389 0.057 Uiso 1 1 calc R U . . .
C16 C 1.0181(4) 0.64331(19) 0.04693(9) 0.0419(5) Uani 1 1 d . . . . .
H16 H 1.174689 0.604407 0.036612 0.050 Uiso 1 1 calc R U . . .
C17 C 0.9404(3) 0.63907(17) 0.10883(8) 0.0307(4) Uani 1 1 d . . . . .
H17 H 1.046049 0.598944 0.139739 0.037 Uiso 1 1 calc R U . . .
C18 C 0.6539(2) 0.57161(14) 0.29310(6) 0.0182(3) Uani 1 1 d . . . . .
C19 C 0.5841(3) 0.71011(14) 0.31889(6) 0.0184(3) Uani 1 1 d . . . . .
H19 H 0.731875 0.746277 0.317454 0.022 Uiso 1 1 calc R U . . .
C20 C 0.4080(3) 0.81654(14) 0.27853(6) 0.0194(3) Uani 1 1 d . . . . .
H20 H 0.249642 0.792250 0.282873 0.023 Uiso 1 1 calc R U . . .
C21 C 0.4932(3) 0.80897(15) 0.21209(6) 0.0214(3) Uani 1 1 d . . . . .
H21 H 0.458494 0.887242 0.184900 0.026 Uiso 1 1 calc R U . . .
C22 C 0.6161(3) 0.69542(14) 0.19019(6) 0.0200(3) Uani 1 1 d . . . . .
C23 C 0.3917(3) 0.95690(14) 0.30032(6) 0.0199(3) Uani 1 1 d . . . . .
C24 C 0.1983(3) 1.01390(15) 0.33661(7) 0.0232(3) Uani 1 1 d . . . . .
H24 H 0.075482 0.966291 0.346628 0.028 Uiso 1 1 calc R U . . .
C25 C 0.1859(3) 1.14134(16) 0.35818(7) 0.0276(3) Uani 1 1 d . . . . .
H25 H 0.055685 1.178402 0.382538 0.033 Uiso 1 1 calc R U . . .
C26 C 0.3681(3) 1.21281(15) 0.34326(7) 0.0266(3) Uani 1 1 d . . . . .
H26 H 0.359629 1.298238 0.357425 0.032 Uiso 1 1 calc R U . . .
C27 C 0.5625(3) 1.15754(15) 0.30741(7) 0.0252(3) Uani 1 1 d . . . . .
H27 H 0.685058 1.205461 0.297656 0.030 Uiso 1 1 calc R U . . .
C28 C 0.5745(3) 1.02998(14) 0.28589(7) 0.0222(3) Uani 1 1 d . . . . .
H28 H 0.705437 0.993120 0.261695 0.027 Uiso 1 1 calc R U . . .
C29 C 0.7053(3) 0.69458(15) 0.12463(7) 0.0241(3) Uani 1 1 d . . . . .
C30 C 0.5516(4) 0.75725(18) 0.07766(7) 0.0343(4) Uani 1 1 d . . . . .
H30 H 0.394223 0.795392 0.087495 0.041 Uiso 1 1 calc R U . . .
H3 H -0.078(4) 0.477(2) 0.3800(10) 0.044(6) Uiso 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 C18 1.2310(17) . ?
C1 C31 1.491(2) . ?
C1 O2 1.2183(17) . ?
C1 O3 1.3379(17) . ?
C31 C2 1.4005(19) . ?
C31 C6 1.411(2) . ?
N2 C7 1.4444(18) . ?
N2 C18 1.3718(17) . ?
N2 C22 1.4307(18) . ?
C2 H2 0.9300 . ?
C2 C3 1.383(2) . ?
O3 H3 0.95(2) . ?
C3 H3A 0.9300 . ?
C3 C4 1.382(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.388(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.392(2) . ?
C6 C19 1.5198(18) . ?
C7 C8 1.383(2) . ?
C7 C11 1.389(2) . ?
C8 H8 0.9300 . ?
C8 C9 1.388(2) . ?
C9 H9 0.9300 . ?
C9 C10 1.391(2) . ?
C10 C12 1.398(2) . ?
C10 C13 1.513(2) . ?
C11 H11 0.9300 . ?
C11 C12 1.393(2) . ?
C12 H12 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14 0.9300 . ?
C14 C15 1.376(3) . ?
C14 C30 1.389(2) . ?
C15 H15 0.9300 . ?
C15 C16 1.378(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.393(2) . ?
C17 H17 0.9300 . ?
C17 C29 1.391(2) . ?
C18 C19 1.5225(19) . ?
C19 H19 0.9800 . ?
C19 C20 1.5490(19) . ?
C20 H20 0.9800 . ?
C20 C21 1.5025(18) . ?
C20 C23 1.5132(19) . ?
C21 H21 0.9300 . ?
C21 C22 1.334(2) . ?
C22 C29 1.4872(19) . ?
C23 C24 1.389(2) . ?
C23 C28 1.397(2) . ?
C24 H24 0.9300 . ?
C24 C25 1.392(2) . ?
C25 H25 0.9300 . ?
C25 C26 1.385(2) . ?
C26 H26 0.9300 . ?
C26 C27 1.382(2) . ?
C27 H27 0.9300 . ?
C27 C28 1.393(2) . ?
C28 H28 0.9300 . ?
C29 C30 1.394(2) . ?
C30 H30 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
O2 C1 C31 124.96(13) . . ?
O2 C1 O3 121.77(13) . . ?
O3 C1 C31 113.25(12) . . ?
C2 C31 C1 118.13(13) . . ?
C2 C31 C6 119.58(13) . . ?
C6 C31 C1 122.26(12) . . ?
C18 N2 C7 117.83(11) . . ?
C18 N2 C22 121.32(12) . . ?
C22 N2 C7 120.72(11) . . ?
C31 C2 H2 119.5 . . ?
C3 C2 C31 121.00(14) . . ?
C3 C2 H2 119.5 . . ?
C1 O3 H3 108.7(13) . . ?
C2 C3 H3A 120.1 . . ?
C4 C3 C2 119.73(13) . . ?
C4 C3 H3A 120.1 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.70(14) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 119.0 . . ?
C4 C5 C6 121.95(14) . . ?
C6 C5 H5 119.0 . . ?
C31 C6 C19 124.76(12) . . ?
C5 C6 C31 118.04(13) . . ?
C5 C6 C19 117.16(12) . . ?
C8 C7 N2 119.82(13) . . ?
C8 C7 C11 120.32(13) . . ?
C11 C7 N2 119.86(12) . . ?
C7 C8 H8 120.1 . . ?
C7 C8 C9 119.71(14) . . ?
C9 C8 H8 120.1 . . ?
C8 C9 H9 119.3 . . ?
C8 C9 C10 121.32(14) . . ?
C10 C9 H9 119.3 . . ?
C9 C10 C12 118.21(13) . . ?
C9 C10 C13 121.17(14) . . ?
C12 C10 C13 120.61(14) . . ?
C7 C11 H11 120.3 . . ?
C7 C11 C12 119.46(13) . . ?
C12 C11 H11 120.3 . . ?
C10 C12 H12 119.5 . . ?
C11 C12 C10 120.97(14) . . ?
C11 C12 H12 119.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 H14 119.8 . . ?
C15 C14 C30 120.46(19) . . ?
C30 C14 H14 119.8 . . ?
C14 C15 H15 120.1 . . ?
C14 C15 C16 119.85(16) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.28(19) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 119.9 . . ?
C29 C17 C16 120.28(17) . . ?
C29 C17 H17 119.9 . . ?
O1 C18 N2 121.21(12) . . ?
O1 C18 C19 122.03(12) . . ?
N2 C18 C19 116.56(11) . . ?
C6 C19 C18 113.33(11) . . ?
C6 C19 H19 105.1 . . ?
C6 C19 C20 112.73(11) . . ?
C18 C19 H19 105.1 . . ?
C18 C19 C20 114.41(11) . . ?
C20 C19 H19 105.1 . . ?
C19 C20 H20 108.7 . . ?
C21 C20 C19 107.74(11) . . ?
C21 C20 H20 108.7 . . ?
C21 C20 C23 112.72(11) . . ?
C23 C20 C19 110.07(11) . . ?
C23 C20 H20 108.7 . . ?
C20 C21 H21 118.4 . . ?
C22 C21 C20 123.19(13) . . ?
C22 C21 H21 118.4 . . ?
N2 C22 C29 117.79(12) . . ?
C21 C22 N2 121.00(12) . . ?
C21 C22 C29 121.16(13) . . ?
C24 C23 C20 120.68(13) . . ?
C24 C23 C28 118.67(13) . . ?
C28 C23 C20 120.62(13) . . ?
C23 C24 H24 119.6 . . ?
C23 C24 C25 120.86(14) . . ?
C25 C24 H24 119.6 . . ?
C24 C25 H25 120.1 . . ?
C26 C25 C24 119.80(14) . . ?
C26 C25 H25 120.1 . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.18(14) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 119.92(14) . . ?
C28 C27 H27 120.0 . . ?
C23 C28 H28 119.7 . . ?
C27 C28 C23 120.57(14) . . ?
C27 C28 H28 119.7 . . ?
C17 C29 C22 122.11(14) . . ?
C17 C29 C30 118.86(15) . . ?
C30 C29 C22 118.96(14) . . ?
C14 C30 C29 120.23(18) . . ?
C14 C30 H30 119.9 . . ?
C29 C30 H30 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
O1 C18 C19 C6 -18.81(18) . . . . ?
O1 C18 C19 C20 -149.95(13) . . . . ?
C1 C31 C2 C3 -177.84(14) . . . . ?
C1 C31 C6 C5 177.62(13) . . . . ?
C1 C31 C6 C19 0.0(2) . . . . ?
C31 C2 C3 C4 0.3(2) . . . . ?
C31 C6 C19 C18 -56.27(18) . . . . ?
C31 C6 C19 C20 75.70(17) . . . . ?
O2 C1 C31 C2 166.21(14) . . . . ?
O2 C1 C31 C6 -11.7(2) . . . . ?
N2 C7 C8 C9 -179.54(12) . . . . ?
N2 C7 C11 C12 179.09(12) . . . . ?
N2 C18 C19 C6 166.35(12) . . . . ?
N2 C18 C19 C20 35.21(16) . . . . ?
N2 C22 C29 C17 -46.56(19) . . . . ?
N2 C22 C29 C30 136.60(15) . . . . ?
C2 C31 C6 C5 -0.3(2) . . . . ?
C2 C31 C6 C19 -177.91(13) . . . . ?
C2 C3 C4 C5 -0.6(2) . . . . ?
O3 C1 C31 C2 -12.15(18) . . . . ?
O3 C1 C31 C6 169.90(13) . . . . ?
C3 C4 C5 C6 0.5(2) . . . . ?
C4 C5 C6 C31 0.0(2) . . . . ?
C4 C5 C6 C19 177.76(14) . . . . ?
C5 C6 C19 C18 126.11(13) . . . . ?
C5 C6 C19 C20 -101.93(15) . . . . ?
C6 C31 C2 C3 0.2(2) . . . . ?
C6 C19 C20 C21 -176.05(11) . . . . ?
C6 C19 C20 C23 60.69(15) . . . . ?
C7 N2 C18 O1 4.52(19) . . . . ?
C7 N2 C18 C19 179.40(11) . . . . ?
C7 N2 C22 C21 161.69(13) . . . . ?
C7 N2 C22 C29 -20.91(18) . . . . ?
C7 C8 C9 C10 0.3(2) . . . . ?
C7 C11 C12 C10 0.6(2) . . . . ?
C8 C7 C11 C12 -0.4(2) . . . . ?
C8 C9 C10 C12 -0.2(2) . . . . ?
C8 C9 C10 C13 179.33(13) . . . . ?
C9 C10 C12 C11 -0.3(2) . . . . ?
C11 C7 C8 C9 0.0(2) . . . . ?
C13 C10 C12 C11 -179.79(13) . . . . ?
C14 C15 C16 C17 0.3(3) . . . . ?
C15 C14 C30 C29 1.1(3) . . . . ?
C15 C16 C17 C29 1.3(3) . . . . ?
C16 C17 C29 C22 -178.44(14) . . . . ?
C16 C17 C29 C30 -1.6(2) . . . . ?
C17 C29 C30 C14 0.4(2) . . . . ?
C18 N2 C7 C8 115.72(15) . . . . ?
C18 N2 C7 C11 -63.82(17) . . . . ?
C18 N2 C22 C21 -14.0(2) . . . . ?
C18 N2 C22 C29 163.39(12) . . . . ?
C18 C19 C20 C21 -44.62(15) . . . . ?
C18 C19 C20 C23 -167.89(11) . . . . ?
C19 C20 C21 C22 28.72(18) . . . . ?
C19 C20 C23 C24 -101.87(15) . . . . ?
C19 C20 C23 C28 76.18(16) . . . . ?
C20 C21 C22 N2 -0.1(2) . . . . ?
C20 C21 C22 C29 -177.40(13) . . . . ?
C20 C23 C24 C25 178.19(13) . . . . ?
C20 C23 C28 C27 -178.21(13) . . . . ?
C21 C20 C23 C24 137.83(14) . . . . ?
C21 C20 C23 C28 -44.12(18) . . . . ?
C21 C22 C29 C17 130.84(16) . . . . ?
C21 C22 C29 C30 -46.0(2) . . . . ?
C22 N2 C7 C8 -60.12(18) . . . . ?
C22 N2 C7 C11 120.34(15) . . . . ?
C22 N2 C18 O1 -179.67(13) . . . . ?
C22 N2 C18 C19 -4.78(18) . . . . ?
C22 C29 C30 C14 177.38(15) . . . . ?
C23 C20 C21 C22 150.35(14) . . . . ?
C23 C24 C25 C26 0.2(2) . . . . ?
C24 C23 C28 C27 -0.1(2) . . . . ?
C24 C25 C26 C27 -0.4(2) . . . . ?
C25 C26 C27 C28 0.4(2) . . . . ?
C26 C27 C28 C23 -0.1(2) . . . . ?
C28 C23 C24 C25 0.1(2) . . . . ?
C30 C14 C15 C16 -1.4(3) . . . . ?


_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_1ver0-17269_zra-807(1)
_database_code_depnum_ccdc_archive 'CCDC 2067830'
loop_
_audit_author_name
_audit_author_address
'Olga Bakulina'
;Saint Petersburg State University
Russia
;
_audit_update_record             
;
2021-03-03 deposited with the CCDC.	2021-04-05 downloaded from the CCDC.
;
_audit_creation_date             2021-03-03
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6257)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.67(C32 H27 N O3)'
_chemical_formula_sum            'C21.33 H18 N0.67 O2'
_chemical_formula_weight         315.70
_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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.6020(3)
_cell_length_b                   11.2205(3)
_cell_length_c                   13.0016(2)
_cell_angle_alpha                95.410(2)
_cell_angle_beta                 112.439(2)
_cell_angle_gamma                115.598(3)
_cell_volume                     1225.33(6)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    11857
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      76.9960
_cell_measurement_theta_min      3.8630
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.650
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_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    1.283
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             500
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20378
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.275
_diffrn_reflns_theta_min         3.870
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4503
_reflns_number_total             5076
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.184
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         5076
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0414
_refine_ls_restrained_S_all      1.055
_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)+(0.0584P)²+0.3683P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1105
_refine_ls_wR_factor_ref         0.1142
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C11(H11), C10(H10)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B)
2.c Aromatic/amide H refined with riding coordinates:
 C32(H32), C30(H30), C26(H26), C28(H28), C9(H9), C24(H24), C31(H31), C22(H22),
 C18(H18), C3(H3), C29(H29), C4(H4), C25(H25), C7(H7), C17(H17), C15(H15),
 C16(H16), C23(H23), C5(H5), C6(H6)
2.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C)
;
_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
O1 O 0.50163(11) 0.44490(8) 0.35835(8) 0.0285(2) Uani 1 1 d . . . . .
O3 O 0.44566(12) 0.34264(9) 0.09945(8) 0.0326(2) Uani 1 1 d . . . . .
O2 O 0.59199(12) 0.57495(9) 0.16957(9) 0.0336(2) Uani 1 1 d . . . . .
N1 N 0.69987(12) 0.65851(10) 0.48610(9) 0.0218(2) Uani 1 1 d . . . . .
C21 C 0.48339(14) 0.85343(12) 0.27232(10) 0.0228(2) Uani 1 1 d . . . . .
C8 C 0.75947(14) 0.80445(12) 0.52429(10) 0.0219(2) Uani 1 1 d . . . . .
C27 C 0.88349(14) 0.88342(12) 0.64755(10) 0.0223(2) Uani 1 1 d . . . . .
C12 C 0.55455(14) 0.57032(12) 0.39182(10) 0.0225(2) Uani 1 1 d . . . . .
C1 C 0.80053(15) 0.60161(12) 0.54211(11) 0.0234(2) Uani 1 1 d . . . . .
H1A H 0.740270 0.501320 0.507434 0.028 Uiso 1 1 calc R . . . .
H1B H 0.828936 0.621979 0.624599 0.028 Uiso 1 1 calc R . . . .
C32 C 0.86509(15) 0.83663(12) 0.73998(11) 0.0238(2) Uani 1 1 d . . . . .
H32 H 0.776251 0.752789 0.724240 0.029 Uiso 1 1 calc R . . . .
C11 C 0.45953(14) 0.63692(12) 0.33206(10) 0.0233(2) Uani 1 1 d . . . . .
H11 H 0.418750 0.656537 0.383614 0.028 Uiso 1 1 calc R . . . .
C10 C 0.57048(14) 0.78031(12) 0.32720(10) 0.0224(2) Uani 1 1 d . . . . .
H10 H 0.618379 0.764960 0.279871 0.027 Uiso 1 1 calc R . . . .
C2 C 0.95008(15) 0.65917(12) 0.53021(11) 0.0238(2) Uani 1 1 d . . . . .
C30 C 1.11124(15) 1.04170(13) 0.87935(11) 0.0274(3) Uani 1 1 d . . . . .
H30 H 1.187843 1.093812 0.956507 0.033 Uiso 1 1 calc R . . . .
C26 C 0.42452(16) 0.90847(13) 0.32955(11) 0.0279(3) Uani 1 1 d . . . . .
H26 H 0.436941 0.898733 0.402474 0.034 Uiso 1 1 calc R . . . .
C28 C 1.01632(15) 1.01085(12) 0.67307(11) 0.0248(3) Uani 1 1 d . . . . .
H28 H 1.029701 1.042843 0.612453 0.030 Uiso 1 1 calc R . . . .
C9 C 0.70054(14) 0.86418(12) 0.45060(10) 0.0230(2) Uani 1 1 d . . . . .
H9 H 0.740611 0.959382 0.475990 0.028 Uiso 1 1 calc R . . . .
C24 C 0.32866(16) 0.99343(14) 0.17181(12) 0.0310(3) Uani 1 1 d . . . . .
H24 H 0.277578 1.040158 0.138508 0.037 Uiso 1 1 calc R . . . .
C13 C 0.31499(15) 0.53650(12) 0.21657(11) 0.0252(3) Uani 1 1 d . . . . .
C19 C 0.46670(16) 0.46912(13) 0.13589(11) 0.0278(3) Uani 1 1 d . . . . .
C31 C 0.97944(16) 0.91545(13) 0.85497(11) 0.0260(3) Uani 1 1 d . . . . .
H31 H 0.967664 0.883470 0.916009 0.031 Uiso 1 1 calc R . . . .
C22 C 0.46341(16) 0.86955(13) 0.16352(11) 0.0281(3) Uani 1 1 d . . . . .
H22 H 0.501945 0.833468 0.123627 0.034 Uiso 1 1 calc R . . . .
C14 C 0.31812(16) 0.45979(12) 0.12641(11) 0.0282(3) Uani 1 1 d . . . . .
C18 C 0.16772(16) 0.51420(13) 0.20054(12) 0.0302(3) Uani 1 1 d . . . . .
H18 H 0.162619 0.562803 0.259427 0.036 Uiso 1 1 calc R . . . .
C3 C 0.94774(17) 0.67380(14) 0.42460(12) 0.0297(3) Uani 1 1 d . . . . .
H3 H 0.853874 0.653175 0.360957 0.036 Uiso 1 1 calc R . . . .
C29 C 1.12853(15) 1.09001(13) 0.78851(11) 0.0276(3) Uani 1 1 d . . . . .
H29 H 1.215503 1.175669 0.804923 0.033 Uiso 1 1 calc R . . . .
C4 C 1.08535(18) 0.71917(14) 0.41382(13) 0.0350(3) Uani 1 1 d . . . . .
H4 H 1.083279 0.728921 0.343045 0.042 Uiso 1 1 calc R . . . .
C25 C 0.34739(16) 0.97783(14) 0.28013(12) 0.0315(3) Uani 1 1 d . . . . .
H25 H 0.308430 1.013711 0.319732 0.038 Uiso 1 1 calc R . . . .
C7 C 1.09210(17) 0.69286(15) 0.62457(13) 0.0341(3) Uani 1 1 d . . . . .
H7 H 1.095427 0.685238 0.696054 0.041 Uiso 1 1 calc R . . . .
C17 C 0.02850(17) 0.42135(14) 0.09899(13) 0.0367(3) Uani 1 1 d . . . . .
H17 H -0.068257 0.407203 0.091213 0.044 Uiso 1 1 calc R . . . .
C15 C 0.17755(17) 0.36879(13) 0.02368(12) 0.0343(3) Uani 1 1 d . . . . .
H15 H 0.180940 0.320035 -0.036214 0.041 Uiso 1 1 calc R . . . .
C16 C 0.03386(18) 0.35022(14) 0.00980(13) 0.0385(3) Uani 1 1 d . . . . .
H16 H -0.058676 0.290147 -0.059247 0.046 Uiso 1 1 calc R . . . .
C23 C 0.38635(17) 0.93913(15) 0.11349(12) 0.0328(3) Uani 1 1 d . . . . .
H23 H 0.373692 0.949065 0.040574 0.039 Uiso 1 1 calc R . . . .
C5 C 1.22498(18) 0.74976(14) 0.50795(14) 0.0362(3) Uani 1 1 d . . . . .
H5 H 1.316337 0.778503 0.500062 0.043 Uiso 1 1 calc R . . . .
C20 C 0.5849(2) 0.34295(15) 0.10794(13) 0.0379(3) Uani 1 1 d . . . . .
H20A H 0.614652 0.385749 0.054080 0.057 Uiso 1 1 calc GR . . . .
H20B H 0.563151 0.249034 0.089158 0.057 Uiso 1 1 calc GR . . . .
H20C H 0.670014 0.394260 0.186259 0.057 Uiso 1 1 calc GR . . . .
C6 C 1.22925(18) 0.73777(17) 0.61365(14) 0.0404(3) Uani 1 1 d . . . . .
H6 H 1.323677 0.759693 0.677383 0.049 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
O1 C12 1.2249(14) . ?
O3 C19 1.3444(15) . ?
O3 C20 1.4363(19) . ?
O2 C19 1.2089(16) . ?
N1 C8 1.4284(15) . ?
N1 C12 1.3667(16) . ?
N1 C1 1.4697(15) . ?
C21 C10 1.5155(16) . ?
C21 C26 1.3877(18) . ?
C21 C22 1.3896(17) . ?
C8 C27 1.4829(16) . ?
C8 C9 1.3354(17) . ?
C27 C32 1.4027(17) . ?
C27 C28 1.3969(17) . ?
C12 C11 1.5295(17) . ?
C1 C2 1.5087(17) . ?
C32 C31 1.3884(17) . ?
C11 C10 1.5546(16) . ?
C11 C13 1.5182(17) . ?
C10 C9 1.5054(16) . ?
C2 C3 1.3903(18) . ?
C2 C7 1.3878(19) . ?
C30 C31 1.3879(18) . ?
C30 C29 1.3865(19) . ?
C26 C25 1.3893(18) . ?
C28 C29 1.3890(18) . ?
C24 C25 1.3843(19) . ?
C24 C23 1.382(2) . ?
C13 C14 1.4072(19) . ?
C13 C18 1.3957(19) . ?
C19 C14 1.488(2) . ?
C22 C23 1.3934(19) . ?
C14 C15 1.3986(18) . ?
C18 C17 1.3898(19) . ?
C3 C4 1.391(2) . ?
C4 C5 1.380(2) . ?
C7 C6 1.388(2) . ?
C17 C16 1.378(2) . ?
C15 C16 1.380(2) . ?
C5 C6 1.379(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
C19 O3 C20 114.82(11) . . ?
C8 N1 C1 120.04(10) . . ?
C12 N1 C8 121.47(10) . . ?
C12 N1 C1 118.29(9) . . ?
C26 C21 C10 121.40(11) . . ?
C26 C21 C22 118.18(11) . . ?
C22 C21 C10 120.41(11) . . ?
N1 C8 C27 117.58(10) . . ?
C9 C8 N1 119.94(11) . . ?
C9 C8 C27 122.46(10) . . ?
C32 C27 C8 121.03(11) . . ?
C28 C27 C8 119.73(11) . . ?
C28 C27 C32 119.12(11) . . ?
O1 C12 N1 122.20(11) . . ?
O1 C12 C11 121.75(11) . . ?
N1 C12 C11 116.03(10) . . ?
N1 C1 C2 113.25(10) . . ?
C31 C32 C27 120.02(11) . . ?
C12 C11 C10 110.53(10) . . ?
C13 C11 C12 111.85(10) . . ?
C13 C11 C10 115.72(10) . . ?
C21 C10 C11 112.86(10) . . ?
C9 C10 C21 112.67(10) . . ?
C9 C10 C11 106.71(9) . . ?
C3 C2 C1 121.28(11) . . ?
C7 C2 C1 119.78(11) . . ?
C7 C2 C3 118.88(12) . . ?
C29 C30 C31 119.90(12) . . ?
C21 C26 C25 121.34(12) . . ?
C29 C28 C27 120.35(11) . . ?
C8 C9 C10 121.25(10) . . ?
C23 C24 C25 119.58(12) . . ?
C14 C13 C11 124.57(12) . . ?
C18 C13 C11 117.78(12) . . ?
C18 C13 C14 117.59(12) . . ?
O3 C19 C14 111.53(11) . . ?
O2 C19 O3 122.41(13) . . ?
O2 C19 C14 126.05(12) . . ?
C32 C31 C30 120.39(11) . . ?
C21 C22 C23 120.79(12) . . ?
C13 C14 C19 122.56(11) . . ?
C15 C14 C13 120.01(13) . . ?
C15 C14 C19 117.42(12) . . ?
C17 C18 C13 121.80(14) . . ?
C4 C3 C2 120.21(13) . . ?
C30 C29 C28 120.19(11) . . ?
C5 C4 C3 120.15(13) . . ?
C24 C25 C26 119.87(12) . . ?
C6 C7 C2 120.85(13) . . ?
C16 C17 C18 119.99(14) . . ?
C16 C15 C14 121.02(14) . . ?
C17 C16 C15 119.54(13) . . ?
C24 C23 C22 120.24(12) . . ?
C6 C5 C4 120.13(13) . . ?
C5 C6 C7 119.76(14) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
