# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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. 
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data_mo_ljl_hb_220920_2_0m_a
_audit_block_doi                 10.5517/ccdc.csd.cc2dm5v2
_database_code_depnum_ccdc_archive 'CCDC 2222974'
loop_
_audit_author_name
_audit_author_address
'Chen Chen'
;Chengdu University of Traditional Chinese Medicine
China
;
_audit_update_record             
;
2022-11-29 deposited with the CCDC.	2023-01-04 downloaded from the CCDC.
;
_audit_creation_date             2022-09-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H25 N O5'
_chemical_formula_sum            'C28 H25 N O5'
_chemical_formula_weight         455.49
_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                   9.5036(3)
_cell_length_b                   15.2463(4)
_cell_length_c                   16.0722(6)
_cell_angle_alpha                90
_cell_angle_beta                 96.9700(10)
_cell_angle_gamma                90
_cell_volume                     2311.57(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9515
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      27.337
_cell_measurement_theta_min      2.159
_shelx_estimated_absorpt_T_max   0.989
_shelx_estimated_absorpt_T_min   0.960
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3567
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1626 before and 0.1086 after correction.
The Ratio of minimum to maximum transmission is 0.4784.
The λ/2 correction factor is Not present.
;
_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    1.309
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1000
_diffrn_reflns_av_unetI/netI     0.0597
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27969
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.539
_diffrn_ambient_temperature      250.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3158
_reflns_number_total             4049
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       0.060(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         4049
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0639
_refine_ls_restrained_S_all      1.027
_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)+(0.1287P)²+0.3097P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1733
_refine_ls_wR_factor_ref         0.1922
_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:
 C6(H6)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B)
2.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C12(H12), C13(H13), C17(H17), C18(H18), C19(H19),
 C20(H20), C21(H21), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27)
2.d X=CH2 refined with riding coordinates:
 C4(H4A,H4B)
2.e Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C9(H9A,H9B,H9C)
;
_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 0.15676(18) 0.45345(11) 0.64200(10) 0.0488(5) Uani 1 1 d . . . . .
O2 O 0.49445(17) 0.66016(10) 0.56358(10) 0.0464(5) Uani 1 1 d . . . . .
O3 O 0.6745(2) 0.74900(14) 0.54593(12) 0.0700(6) Uani 1 1 d . . . . .
C4 C 0.6679(3) 0.81260(15) 0.70726(17) 0.0504(6) Uani 1 1 d . . . . .
H4A H 0.7353 0.8350 0.6747 0.061 Uiso 1 1 calc R U . . .
H4B H 0.6644 0.8337 0.7619 0.061 Uiso 1 1 calc R U . . .
O5 O 0.45679(16) 0.48210(9) 0.68031(10) 0.0415(4) Uani 1 1 d . . . . .
O6 O 0.1987(2) 0.52250(13) 0.52480(11) 0.0608(5) Uani 1 1 d . . . . .
N1 N 0.28014(19) 0.57981(11) 0.65495(11) 0.0365(5) Uani 1 1 d . . . . .
C1 C -0.0107(4) 0.3367(2) 0.6403(3) 0.0868(11) Uani 1 1 d . . . . .
H1A H 0.0378 0.3188 0.6942 0.130 Uiso 1 1 calc R U . . .
H1B H -0.0496 0.2855 0.6099 0.130 Uiso 1 1 calc R U . . .
H1C H -0.0869 0.3768 0.6489 0.130 Uiso 1 1 calc R U . . .
C2 C 0.0892(3) 0.38038(18) 0.59221(19) 0.0629(8) Uani 1 1 d . . . . .
H2A H 0.0393 0.4027 0.5395 0.075 Uiso 1 1 calc R U . . .
H2B H 0.1615 0.3386 0.5788 0.075 Uiso 1 1 calc R U . . .
C3 C 0.2089(2) 0.51594(15) 0.59914(14) 0.0398(5) Uani 1 1 d . . . . .
C28 C 0.2289(2) 0.66741(14) 0.65352(13) 0.0360(5) Uani 1 1 d . . . . .
C5 C 0.3160(2) 0.73467(14) 0.68727(13) 0.0355(5) Uani 1 1 d . . . . .
C6 C 0.4658(2) 0.71634(13) 0.72742(13) 0.0343(5) Uani 1 1 d . . . . .
H6 H 0.4767 0.7519 0.7793 0.041 Uiso 1 1 calc R U . . .
C7 C 0.5778(2) 0.75146(13) 0.67618(14) 0.0382(5) Uani 1 1 d . . . . .
C8 C 0.5901(2) 0.72171(15) 0.58949(15) 0.0428(6) Uani 1 1 d . . . . .
C9 C 0.4986(3) 0.62572(18) 0.48083(16) 0.0592(7) Uani 1 1 d . . . . .
H9A H 0.5092 0.6736 0.4423 0.089 Uiso 1 1 calc R U . . .
H9B H 0.4112 0.5945 0.4631 0.089 Uiso 1 1 calc R U . . .
H9C H 0.5782 0.5859 0.4812 0.089 Uiso 1 1 calc R U . . .
C10 C 0.2624(3) 0.81964(15) 0.68548(15) 0.0454(6) Uani 1 1 d . . . . .
H10 H 0.3202 0.8656 0.7087 0.054 Uiso 1 1 calc R U . . .
C11 C 0.1252(3) 0.83761(17) 0.64998(16) 0.0524(7) Uani 1 1 d . . . . .
H11 H 0.0908 0.8955 0.6484 0.063 Uiso 1 1 calc R U . . .
C12 C 0.0392(3) 0.76975(18) 0.61690(16) 0.0534(7) Uani 1 1 d . . . . .
H12 H -0.0541 0.7816 0.5929 0.064 Uiso 1 1 calc R U . . .
C13 C 0.0891(2) 0.68519(16) 0.61890(15) 0.0446(6) Uani 1 1 d . . . . .
H13 H 0.0297 0.6393 0.5971 0.053 Uiso 1 1 calc R U . . .
C14 C 0.4118(2) 0.55427(13) 0.69393(12) 0.0331(5) Uani 1 1 d . . . . .
C15 C 0.4833(2) 0.61920(13) 0.75830(13) 0.0330(5) Uani 1 1 d . . . . .
C16 C 0.4052(2) 0.60228(14) 0.83599(13) 0.0347(5) Uani 1 1 d . . . . .
C17 C 0.4074(3) 0.51794(15) 0.86829(15) 0.0463(6) Uani 1 1 d . . . . .
H17 H 0.4535 0.4733 0.8416 0.056 Uiso 1 1 calc R U . . .
C18 C 0.3439(3) 0.49780(17) 0.93827(16) 0.0574(7) Uani 1 1 d . . . . .
H18 H 0.3451 0.4397 0.9580 0.069 Uiso 1 1 calc R U . . .
C19 C 0.2785(3) 0.56232(18) 0.97949(16) 0.0554(7) Uani 1 1 d . . . . .
H19 H 0.2360 0.5489 1.0278 0.066 Uiso 1 1 calc R U . . .
C20 C 0.2762(3) 0.64651(17) 0.94924(15) 0.0516(6) Uani 1 1 d . . . . .
H20 H 0.2333 0.6912 0.9776 0.062 Uiso 1 1 calc R U . . .
C21 C 0.3366(2) 0.66645(15) 0.87723(14) 0.0438(6) Uani 1 1 d . . . . .
H21 H 0.3309 0.7240 0.8561 0.053 Uiso 1 1 calc R U . . .
C22 C 0.6424(2) 0.60040(13) 0.78059(14) 0.0371(5) Uani 1 1 d . . . . .
C23 C 0.7087(3) 0.62630(16) 0.85858(16) 0.0476(6) Uani 1 1 d . . . . .
H23 H 0.6542 0.6499 0.8982 0.057 Uiso 1 1 calc R U . . .
C24 C 0.8541(3) 0.6178(2) 0.8786(2) 0.0663(8) Uani 1 1 d . . . . .
H24 H 0.8973 0.6355 0.9317 0.080 Uiso 1 1 calc R U . . .
C25 C 0.9351(3) 0.58376(19) 0.8214(2) 0.0699(9) Uani 1 1 d . . . . .
H25 H 1.0336 0.5778 0.8351 0.084 Uiso 1 1 calc R U . . .
C26 C 0.8713(3) 0.55858(17) 0.7441(2) 0.0623(8) Uani 1 1 d . . . . .
H26 H 0.9268 0.5355 0.7047 0.075 Uiso 1 1 calc R U . . .
C27 C 0.7258(2) 0.56654(15) 0.72296(17) 0.0468(6) Uani 1 1 d . . . . .
H27 H 0.6836 0.5490 0.6696 0.056 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C2 1.473(3) . ?
O1 C3 1.308(3) . ?
O2 C8 1.337(3) . ?
O2 C9 1.435(3) . ?
O3 C8 1.202(3) . ?
C4 H4A 0.9400 . ?
C4 H4B 0.9400 . ?
C4 C7 1.322(3) . ?
O5 C14 1.210(2) . ?
O6 C3 1.191(3) . ?
N1 C3 1.437(3) . ?
N1 C28 1.421(3) . ?
N1 C14 1.386(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 H1C 0.9700 . ?
C1 C2 1.456(5) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C28 C5 1.387(3) . ?
C28 C13 1.403(3) . ?
C5 C6 1.515(3) . ?
C5 C10 1.391(3) . ?
C6 H6 0.9900 . ?
C6 C7 1.520(3) . ?
C6 C15 1.565(3) . ?
C7 C8 1.483(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 H9C 0.9700 . ?
C10 H10 0.9400 . ?
C10 C11 1.385(3) . ?
C11 H11 0.9400 . ?
C11 C12 1.384(4) . ?
C12 H12 0.9400 . ?
C12 C13 1.373(3) . ?
C13 H13 0.9400 . ?
C14 C15 1.530(3) . ?
C15 C16 1.550(3) . ?
C15 C22 1.538(3) . ?
C16 C17 1.386(3) . ?
C16 C21 1.388(3) . ?
C17 H17 0.9400 . ?
C17 C18 1.374(4) . ?
C18 H18 0.9400 . ?
C18 C19 1.375(4) . ?
C19 H19 0.9400 . ?
C19 C20 1.372(4) . ?
C20 H20 0.9400 . ?
C20 C21 1.386(3) . ?
C21 H21 0.9400 . ?
C22 C23 1.390(3) . ?
C22 C27 1.389(3) . ?
C23 H23 0.9400 . ?
C23 C24 1.386(4) . ?
C24 H24 0.9400 . ?
C24 C25 1.371(5) . ?
C25 H25 0.9400 . ?
C25 C26 1.369(4) . ?
C26 H26 0.9400 . ?
C26 C27 1.388(4) . ?
C27 H27 0.9400 . ?

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
C3 O1 C2 115.66(19) . . ?
C8 O2 C9 116.84(19) . . ?
H4A C4 H4B 120.0 . . ?
C7 C4 H4A 120.0 . . ?
C7 C4 H4B 120.0 . . ?
C28 N1 C3 119.50(17) . . ?
C14 N1 C3 115.04(17) . . ?
C14 N1 C28 124.09(17) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
O1 C2 H2A 109.9 . . ?
O1 C2 H2B 109.9 . . ?
C1 C2 O1 109.1(2) . . ?
C1 C2 H2A 109.9 . . ?
C1 C2 H2B 109.9 . . ?
H2A C2 H2B 108.3 . . ?
O1 C3 N1 110.18(19) . . ?
O6 C3 O1 126.8(2) . . ?
O6 C3 N1 123.0(2) . . ?
C5 C28 N1 120.12(19) . . ?
C5 C28 C13 120.3(2) . . ?
C13 C28 N1 119.6(2) . . ?
C28 C5 C6 121.03(18) . . ?
C28 C5 C10 118.7(2) . . ?
C10 C5 C6 120.22(19) . . ?
C5 C6 H6 104.8 . . ?
C5 C6 C7 112.81(17) . . ?
C5 C6 C15 111.61(17) . . ?
C7 C6 H6 104.8 . . ?
C7 C6 C15 116.77(17) . . ?
C15 C6 H6 104.8 . . ?
C4 C7 C6 120.5(2) . . ?
C4 C7 C8 116.7(2) . . ?
C8 C7 C6 122.75(18) . . ?
O2 C8 C7 112.30(19) . . ?
O3 C8 O2 122.6(2) . . ?
O3 C8 C7 125.1(2) . . ?
O2 C9 H9A 109.5 . . ?
O2 C9 H9B 109.5 . . ?
O2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10 119.4 . . ?
C11 C10 C5 121.1(2) . . ?
C11 C10 H10 119.4 . . ?
C10 C11 H11 120.2 . . ?
C12 C11 C10 119.5(2) . . ?
C12 C11 H11 120.2 . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.4(2) . . ?
C13 C12 H12 119.8 . . ?
C28 C13 H13 120.0 . . ?
C12 C13 C28 119.9(2) . . ?
C12 C13 H13 120.0 . . ?
O5 C14 N1 119.56(18) . . ?
O5 C14 C15 124.96(19) . . ?
N1 C14 C15 115.25(17) . . ?
C14 C15 C6 112.11(16) . . ?
C14 C15 C16 102.71(16) . . ?
C14 C15 C22 112.36(17) . . ?
C16 C15 C6 111.72(16) . . ?
C22 C15 C6 108.32(16) . . ?
C22 C15 C16 109.56(16) . . ?
C17 C16 C15 118.00(19) . . ?
C17 C16 C21 117.5(2) . . ?
C21 C16 C15 124.50(19) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 C16 121.7(2) . . ?
C18 C17 H17 119.1 . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.2(2) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 120.4 . . ?
C20 C19 C18 119.2(2) . . ?
C20 C19 H19 120.4 . . ?
C19 C20 H20 119.7 . . ?
C19 C20 C21 120.7(2) . . ?
C21 C20 H20 119.7 . . ?
C16 C21 H21 119.7 . . ?
C20 C21 C16 120.7(2) . . ?
C20 C21 H21 119.7 . . ?
C23 C22 C15 118.8(2) . . ?
C27 C22 C15 122.5(2) . . ?
C27 C22 C23 118.3(2) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 C22 120.8(3) . . ?
C24 C23 H23 119.6 . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.3(3) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 120.3 . . ?
C26 C25 C24 119.5(3) . . ?
C26 C25 H25 120.3 . . ?
C25 C26 H26 119.5 . . ?
C25 C26 C27 121.1(3) . . ?
C27 C26 H26 119.5 . . ?
C22 C27 H27 120.0 . . ?
C26 C27 C22 120.0(3) . . ?
C26 C27 H27 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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 C7 C8 O2 -179.8(2) . . . . ?
C4 C7 C8 O3 -0.2(4) . . . . ?
O5 C14 C15 C6 144.0(2) . . . . ?
O5 C14 C15 C16 -95.9(2) . . . . ?
O5 C14 C15 C22 21.7(3) . . . . ?
N1 C28 C5 C6 -1.0(3) . . . . ?
N1 C28 C5 C10 -179.5(2) . . . . ?
N1 C28 C13 C12 -179.6(2) . . . . ?
N1 C14 C15 C6 -41.7(2) . . . . ?
N1 C14 C15 C16 78.4(2) . . . . ?
N1 C14 C15 C22 -163.96(17) . . . . ?
C2 O1 C3 O6 5.5(4) . . . . ?
C2 O1 C3 N1 -176.0(2) . . . . ?
C3 O1 C2 C1 -157.0(3) . . . . ?
C3 N1 C28 C5 -161.1(2) . . . . ?
C3 N1 C28 C13 19.8(3) . . . . ?
C3 N1 C14 O5 -1.0(3) . . . . ?
C3 N1 C14 C15 -175.66(18) . . . . ?
C28 N1 C3 O1 -117.1(2) . . . . ?
C28 N1 C3 O6 61.4(3) . . . . ?
C28 N1 C14 O5 -167.5(2) . . . . ?
C28 N1 C14 C15 17.8(3) . . . . ?
C28 C5 C6 C7 110.2(2) . . . . ?
C28 C5 C6 C15 -23.6(3) . . . . ?
C28 C5 C10 C11 -0.7(3) . . . . ?
C5 C28 C13 C12 1.3(3) . . . . ?
C5 C6 C7 C4 117.4(2) . . . . ?
C5 C6 C7 C8 -60.9(3) . . . . ?
C5 C6 C15 C14 43.6(2) . . . . ?
C5 C6 C15 C16 -71.1(2) . . . . ?
C5 C6 C15 C22 168.10(17) . . . . ?
C5 C10 C11 C12 1.0(4) . . . . ?
C6 C5 C10 C11 -179.2(2) . . . . ?
C6 C7 C8 O2 -1.4(3) . . . . ?
C6 C7 C8 O3 178.1(2) . . . . ?
C6 C15 C16 C17 177.65(18) . . . . ?
C6 C15 C16 C21 -4.4(3) . . . . ?
C6 C15 C22 C23 82.0(2) . . . . ?
C6 C15 C22 C27 -91.3(2) . . . . ?
C7 C6 C15 C14 -88.3(2) . . . . ?
C7 C6 C15 C16 157.05(17) . . . . ?
C7 C6 C15 C22 36.3(2) . . . . ?
C9 O2 C8 O3 1.4(3) . . . . ?
C9 O2 C8 C7 -179.01(19) . . . . ?
C10 C5 C6 C7 -71.3(3) . . . . ?
C10 C5 C6 C15 154.9(2) . . . . ?
C10 C11 C12 C13 -0.2(4) . . . . ?
C11 C12 C13 C28 -1.0(4) . . . . ?
C13 C28 C5 C6 178.04(19) . . . . ?
C13 C28 C5 C10 -0.5(3) . . . . ?
C14 N1 C3 O1 75.7(2) . . . . ?
C14 N1 C3 O6 -105.7(3) . . . . ?
C14 N1 C28 C5 4.8(3) . . . . ?
C14 N1 C28 C13 -174.3(2) . . . . ?
C14 C15 C16 C17 57.3(2) . . . . ?
C14 C15 C16 C21 -124.7(2) . . . . ?
C14 C15 C22 C23 -153.55(19) . . . . ?
C14 C15 C22 C27 33.1(3) . . . . ?
C15 C6 C7 C4 -111.3(2) . . . . ?
C15 C6 C7 C8 70.3(3) . . . . ?
C15 C16 C17 C18 178.3(2) . . . . ?
C15 C16 C21 C20 -176.3(2) . . . . ?
C15 C22 C23 C24 -174.2(2) . . . . ?
C15 C22 C27 C26 173.9(2) . . . . ?
C16 C15 C22 C23 -40.1(2) . . . . ?
C16 C15 C22 C27 146.6(2) . . . . ?
C16 C17 C18 C19 -1.5(4) . . . . ?
C17 C16 C21 C20 1.7(3) . . . . ?
C17 C18 C19 C20 0.8(4) . . . . ?
C18 C19 C20 C21 1.1(4) . . . . ?
C19 C20 C21 C16 -2.4(4) . . . . ?
C21 C16 C17 C18 0.2(4) . . . . ?
C22 C15 C16 C17 -62.3(2) . . . . ?
C22 C15 C16 C21 115.7(2) . . . . ?
C22 C23 C24 C25 0.2(4) . . . . ?
C23 C22 C27 C26 0.5(3) . . . . ?
C23 C24 C25 C26 0.3(4) . . . . ?
C24 C25 C26 C27 -0.3(4) . . . . ?
C25 C26 C27 C22 -0.1(4) . . . . ?
C27 C22 C23 C24 -0.6(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
