# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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_220113sjt_0m
_database_code_depnum_ccdc_archive 'CCDC 2213330'
loop_
_audit_author_name
_audit_author_address
'Jiangtao Sun'
;Changzhou University
China
;
_audit_update_record             
;
2022-10-17 deposited with the CCDC.	2022-11-14 downloaded from the CCDC.
;
_audit_creation_date             2022-01-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H21 N O5'
_chemical_formula_sum            'C21 H21 N O5'
_chemical_formula_weight         367.39
_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 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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                   13.2122(2)
_cell_length_b                   9.2500(2)
_cell_length_c                   15.7120(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.8150(10)
_cell_angle_gamma                90
_cell_volume                     1879.53(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9894
_cell_measurement_temperature    213.00
_cell_measurement_theta_max      54.920
_cell_measurement_theta_min      2.974
_shelx_estimated_absorpt_T_max   0.976
_shelx_estimated_absorpt_T_min   0.967
_exptl_absorpt_coefficient_mu    0.487
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.5810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1006 before and 0.0630 after correction.
The Ratio of minimum to maximum transmission is 0.7738.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18555
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.960
_diffrn_reflns_theta_min         2.973
_diffrn_ambient_temperature      213.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.1995994
_diffrn_source_voltage           69.79
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3052
_reflns_number_total             3527
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.623
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         3527
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0536
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0915P)²+0.6240P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1560
_refine_ls_wR_factor_ref         0.1619
_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:
 C2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B)
2.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C17(H17), C18(H18), C19(H19), C20(H20),
 C21(H21)
2.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C12(H12A,H12B,H12C), C15(H15A,H15B,H15C)
;
_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 0.74950(13) 0.35484(17) 0.52740(10) 0.0643(5) Uani 1 1 d . . . . .
O2 O 0.94038(11) 0.5450(2) 0.62214(10) 0.0652(5) Uani 1 1 d . . . . .
O3 O 0.83431(12) 0.66450(18) 0.51579(9) 0.0627(5) Uani 1 1 d . . . . .
O4 O 0.69380(11) 0.85910(14) 0.61341(10) 0.0548(4) Uani 1 1 d . . . . .
O5 O 0.85140(11) 0.83307(15) 0.69695(10) 0.0556(4) Uani 1 1 d . . . . .
N1 N 0.59990(15) 0.32948(17) 0.57892(10) 0.0519(4) Uani 1 1 d . . . . .
C1 C 0.76813(13) 0.61909(19) 0.64016(11) 0.0387(4) Uani 1 1 d . . . . .
C2 C 0.66647(14) 0.5641(2) 0.58139(11) 0.0409(4) Uani 1 1 d . . . . .
H2 H 0.652294 0.621875 0.527231 0.049 Uiso 1 1 calc R U . . .
C3 C 0.67917(17) 0.4049(2) 0.55796(12) 0.0491(5) Uani 1 1 d . . . . .
C4 C 0.53457(15) 0.4192(2) 0.61547(11) 0.0456(4) Uani 1 1 d . . . . .
C5 C 0.44692(18) 0.3805(3) 0.64426(14) 0.0595(6) Uani 1 1 d . . . . .
H5 H 0.424163 0.283976 0.641861 0.071 Uiso 1 1 calc R U . . .
C6 C 0.39317(18) 0.4891(3) 0.67704(15) 0.0641(6) Uani 1 1 d . . . . .
H6 H 0.332904 0.465787 0.697165 0.077 Uiso 1 1 calc R U . . .
C7 C 0.42658(17) 0.6301(3) 0.68056(14) 0.0576(5) Uani 1 1 d . . . . .
H7 H 0.388789 0.701936 0.702786 0.069 Uiso 1 1 calc R U . . .
C8 C 0.51612(15) 0.6679(2) 0.65144(12) 0.0468(5) Uani 1 1 d . . . . .
H8 H 0.538719 0.764441 0.653797 0.056 Uiso 1 1 calc R U . . .
C9 C 0.57081(14) 0.5613(2) 0.61921(11) 0.0407(4) Uani 1 1 d . . . . .
C10 C 0.5835(3) 0.1753(2) 0.56301(17) 0.0758(8) Uani 1 1 d . . . . .
H10A H 0.584935 0.126010 0.617717 0.114 Uiso 1 1 calc R U . . .
H10B H 0.637721 0.137245 0.536074 0.114 Uiso 1 1 calc R U . . .
H10C H 0.516867 0.160112 0.524624 0.114 Uiso 1 1 calc R U . . .
C11 C 0.85882(16) 0.5995(2) 0.59306(12) 0.0486(5) Uani 1 1 d . . . . .
C12 C 0.9118(3) 0.6555(5) 0.4621(2) 0.1124(15) Uani 1 1 d . . . . .
H12A H 0.881988 0.687832 0.403600 0.169 Uiso 1 1 calc R U . . .
H12B H 0.934886 0.556190 0.460265 0.169 Uiso 1 1 calc R U . . .
H12C H 0.970272 0.716480 0.486617 0.169 Uiso 1 1 calc R U . . .
C13 C 0.76371(14) 0.7846(2) 0.64835(11) 0.0414(4) Uani 1 1 d . . . . .
C14 C 0.8662(2) 0.9901(2) 0.70125(17) 0.0667(6) Uani 1 1 d . . . . .
H14A H 0.912136 1.015521 0.756470 0.080 Uiso 1 1 calc R U . . .
H14B H 0.799510 1.037548 0.699363 0.080 Uiso 1 1 calc R U . . .
C15 C 0.9111(3) 1.0426(3) 0.6289(2) 0.0938(9) Uani 1 1 d . . . . .
H15A H 0.863417 1.023900 0.574298 0.141 Uiso 1 1 calc R U . . .
H15B H 0.975848 0.992964 0.629270 0.141 Uiso 1 1 calc R U . . .
H15C H 0.923649 1.145782 0.635237 0.141 Uiso 1 1 calc R U . . .
C16 C 0.78467(13) 0.54315(19) 0.72857(11) 0.0389(4) Uani 1 1 d . . . . .
C17 C 0.82736(17) 0.4057(2) 0.74086(12) 0.0505(5) Uani 1 1 d . . . . .
H17 H 0.853310 0.361313 0.695947 0.061 Uiso 1 1 calc R U . . .
C18 C 0.83200(19) 0.3336(2) 0.81873(14) 0.0580(6) Uani 1 1 d . . . . .
H18 H 0.862028 0.241197 0.826440 0.070 Uiso 1 1 calc R U . . .
C19 C 0.79333(18) 0.3954(2) 0.88487(13) 0.0571(5) Uani 1 1 d . . . . .
H19 H 0.795739 0.345040 0.937225 0.069 Uiso 1 1 calc R U . . .
C20 C 0.75114(17) 0.5313(2) 0.87377(13) 0.0552(5) Uani 1 1 d . . . . .
H20 H 0.724908 0.574670 0.918844 0.066 Uiso 1 1 calc R U . . .
C21 C 0.74707(15) 0.6050(2) 0.79600(11) 0.0451(4) Uani 1 1 d . . . . .
H21 H 0.718323 0.698270 0.789179 0.054 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 C3 1.221(2) . ?
O2 C11 1.193(2) . ?
O3 C11 1.334(2) . ?
O3 C12 1.457(3) . ?
O4 C13 1.192(2) . ?
O5 C13 1.328(2) . ?
O5 C14 1.465(3) . ?
N1 C3 1.354(3) . ?
N1 C4 1.402(3) . ?
N1 C10 1.456(3) . ?
C1 C2 1.552(2) . ?
C1 C11 1.542(2) . ?
C1 C13 1.539(2) . ?
C1 C16 1.532(2) . ?
C2 H2 0.9900 . ?
C2 C3 1.535(3) . ?
C2 C9 1.503(3) . ?
C4 C5 1.374(3) . ?
C4 C9 1.396(3) . ?
C5 H5 0.9400 . ?
C5 C6 1.389(4) . ?
C6 H6 0.9400 . ?
C6 C7 1.375(4) . ?
C7 H7 0.9400 . ?
C7 C8 1.397(3) . ?
C8 H8 0.9400 . ?
C8 C9 1.379(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 H10C 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 H12C 0.9700 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 C15 1.469(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 H15C 0.9700 . ?
C16 C17 1.388(3) . ?
C16 C21 1.383(2) . ?
C17 H17 0.9400 . ?
C17 C18 1.384(3) . ?
C18 H18 0.9400 . ?
C18 C19 1.373(3) . ?
C19 H19 0.9400 . ?
C19 C20 1.372(3) . ?
C20 H20 0.9400 . ?
C20 C21 1.391(3) . ?
C21 H21 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
C11 O3 C12 115.66(17) . . ?
C13 O5 C14 116.98(16) . . ?
C3 N1 C4 111.51(16) . . ?
C3 N1 C10 123.9(2) . . ?
C4 N1 C10 124.5(2) . . ?
C11 C1 C2 109.80(14) . . ?
C13 C1 C2 109.46(14) . . ?
C13 C1 C11 101.74(15) . . ?
C16 C1 C2 109.55(15) . . ?
C16 C1 C11 113.62(14) . . ?
C16 C1 C13 112.41(14) . . ?
C1 C2 H2 108.8 . . ?
C3 C2 C1 109.48(14) . . ?
C3 C2 H2 108.8 . . ?
C9 C2 C1 117.77(14) . . ?
C9 C2 H2 108.8 . . ?
C9 C2 C3 102.73(16) . . ?
O1 C3 N1 126.10(19) . . ?
O1 C3 C2 126.0(2) . . ?
N1 C3 C2 107.92(16) . . ?
C5 C4 N1 127.71(19) . . ?
C5 C4 C9 122.44(19) . . ?
C9 C4 N1 109.86(18) . . ?
C4 C5 H5 121.2 . . ?
C4 C5 C6 117.6(2) . . ?
C6 C5 H5 121.2 . . ?
C5 C6 H6 119.4 . . ?
C7 C6 C5 121.1(2) . . ?
C7 C6 H6 119.4 . . ?
C6 C7 H7 119.7 . . ?
C6 C7 C8 120.7(2) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 H8 120.5 . . ?
C9 C8 C7 118.95(19) . . ?
C9 C8 H8 120.5 . . ?
C4 C9 C2 107.97(16) . . ?
C8 C9 C2 132.79(18) . . ?
C8 C9 C4 119.21(18) . . ?
N1 C10 H10A 109.5 . . ?
N1 C10 H10B 109.5 . . ?
N1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O2 C11 O3 124.82(18) . . ?
O2 C11 C1 126.55(17) . . ?
O3 C11 C1 108.43(15) . . ?
O3 C12 H12A 109.5 . . ?
O3 C12 H12B 109.5 . . ?
O3 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O4 C13 O5 124.92(18) . . ?
O4 C13 C1 125.13(17) . . ?
O5 C13 C1 109.89(15) . . ?
O5 C14 H14A 109.4 . . ?
O5 C14 H14B 109.4 . . ?
O5 C14 C15 111.3(2) . . ?
H14A C14 H14B 108.0 . . ?
C15 C14 H14A 109.4 . . ?
C15 C14 H14B 109.4 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C1 121.64(16) . . ?
C21 C16 C1 119.88(16) . . ?
C21 C16 C17 118.14(17) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.51(19) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.9(2) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 120.3 . . ?
C20 C19 C18 119.30(19) . . ?
C20 C19 H19 120.3 . . ?
C19 C20 H20 119.9 . . ?
C19 C20 C21 120.19(19) . . ?
C21 C20 H20 119.9 . . ?
C16 C21 C20 121.00(18) . . ?
C16 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?

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
N1 C4 C5 C6 -178.97(18) . . . . ?
N1 C4 C9 C2 0.55(19) . . . . ?
N1 C4 C9 C8 178.59(15) . . . . ?
C1 C2 C3 O1 -51.7(2) . . . . ?
C1 C2 C3 N1 127.02(16) . . . . ?
C1 C2 C9 C4 -121.34(17) . . . . ?
C1 C2 C9 C8 61.0(3) . . . . ?
C1 C16 C17 C18 -173.51(19) . . . . ?
C1 C16 C21 C20 173.01(18) . . . . ?
C2 C1 C11 O2 -130.6(2) . . . . ?
C2 C1 C11 O3 54.4(2) . . . . ?
C2 C1 C13 O4 -1.4(2) . . . . ?
C2 C1 C13 O5 -178.59(14) . . . . ?
C2 C1 C16 C17 81.7(2) . . . . ?
C2 C1 C16 C21 -91.54(19) . . . . ?
C3 N1 C4 C5 179.96(19) . . . . ?
C3 N1 C4 C9 0.2(2) . . . . ?
C3 C2 C9 C4 -0.98(17) . . . . ?
C3 C2 C9 C8 -178.65(18) . . . . ?
C4 N1 C3 O1 177.85(18) . . . . ?
C4 N1 C3 C2 -0.8(2) . . . . ?
C4 C5 C6 C7 0.0(3) . . . . ?
C5 C4 C9 C2 -179.23(17) . . . . ?
C5 C4 C9 C8 -1.2(3) . . . . ?
C5 C6 C7 C8 -0.3(3) . . . . ?
C6 C7 C8 C9 -0.1(3) . . . . ?
C7 C8 C9 C2 178.30(18) . . . . ?
C7 C8 C9 C4 0.8(3) . . . . ?
C9 C2 C3 O1 -177.60(18) . . . . ?
C9 C2 C3 N1 1.10(18) . . . . ?
C9 C4 C5 C6 0.8(3) . . . . ?
C10 N1 C3 O1 -3.8(3) . . . . ?
C10 N1 C3 C2 177.55(18) . . . . ?
C10 N1 C4 C5 1.6(3) . . . . ?
C10 N1 C4 C9 -178.17(19) . . . . ?
C11 C1 C2 C3 57.66(19) . . . . ?
C11 C1 C2 C9 174.44(15) . . . . ?
C11 C1 C13 O4 114.7(2) . . . . ?
C11 C1 C13 O5 -62.46(17) . . . . ?
C11 C1 C16 C17 -41.5(2) . . . . ?
C11 C1 C16 C21 145.26(18) . . . . ?
C12 O3 C11 O2 5.3(4) . . . . ?
C12 O3 C11 C1 -179.6(3) . . . . ?
C13 O5 C14 C15 -86.1(3) . . . . ?
C13 C1 C2 C3 168.55(14) . . . . ?
C13 C1 C2 C9 -74.67(19) . . . . ?
C13 C1 C11 O2 113.5(2) . . . . ?
C13 C1 C11 O3 -61.52(19) . . . . ?
C13 C1 C16 C17 -156.35(17) . . . . ?
C13 C1 C16 C21 30.4(2) . . . . ?
C14 O5 C13 O4 -5.6(3) . . . . ?
C14 O5 C13 C1 171.53(17) . . . . ?
C16 C1 C2 C3 -67.77(18) . . . . ?
C16 C1 C2 C9 49.0(2) . . . . ?
C16 C1 C11 O2 -7.5(3) . . . . ?
C16 C1 C11 O3 177.43(17) . . . . ?
C16 C1 C13 O4 -123.41(19) . . . . ?
C16 C1 C13 O5 59.44(19) . . . . ?
C16 C17 C18 C19 0.9(3) . . . . ?
C17 C16 C21 C20 -0.5(3) . . . . ?
C17 C18 C19 C20 -1.1(3) . . . . ?
C18 C19 C20 C21 0.4(3) . . . . ?
C19 C20 C21 C16 0.3(3) . . . . ?
C21 C16 C17 C18 -0.1(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
