# Electronic Supplementary Material (ESI) for Chemical Science.
# 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. 
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data_xf2188
_database_code_depnum_ccdc_archive 'CCDC 2092889'
loop_
_audit_author_name
_audit_author_address
'Vincent Lynch'
;University of Texas at Austin
United States of America
;
_audit_update_record             
;
2021-06-28 deposited with the CCDC.	2021-09-16 downloaded from the CCDC.
;
_audit_creation_date             2021-03-02
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H28 N2 O3'
_chemical_formula_sum            'C21 H28 N2 O3'
_chemical_formula_weight         356.45
_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           15
_space_group_name_H-M_alt        'C 1 2/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'
'-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                   11.3895(13)
_cell_length_b                   20.671(2)
_cell_length_c                   16.3407(18)
_cell_angle_alpha                90
_cell_angle_beta                 93.380(6)
_cell_angle_gamma                90
_cell_volume                     3840.5(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9939
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.87
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   0.980
_shelx_estimated_absorpt_T_min   0.963
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6507
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0688 before and 0.0607 after correction.
The Ratio of minimum to maximum transmission is 0.8726.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0582
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            55439
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.534
_diffrn_reflns_theta_min         1.970
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_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                3790
_reflns_number_total             4873
_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 (1, 2016)'
_computing_data_collection       'SAINT V8.40A (1, 2016)'
_computing_data_reduction        'SAINT V8.40A (1, 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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT, 2015, Sheldrick'
_refine_diff_density_max         0.327
_refine_diff_density_min         -0.207
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         4873
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0413
_refine_ls_restrained_S_all      1.033
_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)+(0.0464P)²+2.5859P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1001
_refine_ls_wR_factor_ref         0.1082
_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 Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B),
 C15(H15A,H15B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7)
2.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C)
;
_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
C1 C 0.41198(10) 0.32498(5) 0.44611(7) 0.0173(2) Uani 1 1 d . . . . .
C2 C 0.34210(10) 0.36080(5) 0.51042(7) 0.0166(2) Uani 1 1 d . . . . .
C3 C 0.23045(10) 0.37982(5) 0.46979(7) 0.0163(2) Uani 1 1 d . . . . .
C4 C 0.13432(11) 0.41294(5) 0.49852(7) 0.0188(2) Uani 1 1 d . . . . .
H4 H 0.137318 0.429923 0.552629 0.023 Uiso 1 1 calc R U . . .
C5 C 0.03527(11) 0.42056(6) 0.44721(8) 0.0228(3) Uani 1 1 d . . . . .
H5 H -0.030813 0.443336 0.465372 0.027 Uiso 1 1 calc R U . . .
C6 C 0.03236(11) 0.39454(6) 0.36792(8) 0.0249(3) Uani 1 1 d . . . . .
H6 H -0.036745 0.399966 0.333131 0.030 Uiso 1 1 calc R U . . .
C7 C 0.12596(11) 0.36138(6) 0.33856(8) 0.0234(3) Uani 1 1 d . . . . .
H7 H 0.121483 0.343506 0.284907 0.028 Uiso 1 1 calc R U . . .
C8 C 0.22772(10) 0.35480(6) 0.38999(7) 0.0179(2) Uani 1 1 d . . . . .
C9 C 0.44442(12) 0.25569(6) 0.47570(9) 0.0259(3) Uani 1 1 d . . . . .
H9A H 0.423835 0.250892 0.533405 0.031 Uiso 1 1 calc R U . . .
H9B H 0.396789 0.224160 0.442404 0.031 Uiso 1 1 calc R U . . .
C10 C 0.57400(11) 0.23970(6) 0.46976(7) 0.0197(3) Uani 1 1 d . . . . .
H10A H 0.620799 0.261386 0.514776 0.024 Uiso 1 1 calc R U . . .
H10B H 0.585886 0.192436 0.475522 0.024 Uiso 1 1 calc R U . . .
C11 C 0.60073(10) 0.33018(5) 0.37130(7) 0.0166(2) Uani 1 1 d . . . . .
C12 C 0.71918(11) 0.36453(6) 0.37018(8) 0.0223(3) Uani 1 1 d . . . . .
H12A H 0.770339 0.341581 0.332778 0.027 Uiso 1 1 calc R U . . .
H12B H 0.758499 0.364128 0.425848 0.027 Uiso 1 1 calc R U . . .
C13 C 0.70075(12) 0.43423(6) 0.34141(8) 0.0254(3) Uani 1 1 d . . . . .
H13A H 0.777514 0.456783 0.342671 0.030 Uiso 1 1 calc R U . . .
H13B H 0.667155 0.434393 0.284136 0.030 Uiso 1 1 calc R U . . .
C14 C 0.61815(11) 0.47016(6) 0.39591(8) 0.0233(3) Uani 1 1 d . . . . .
H14A H 0.600837 0.513496 0.372393 0.028 Uiso 1 1 calc R U . . .
H14B H 0.657628 0.476217 0.450980 0.028 Uiso 1 1 calc R U . . .
C15 C 0.50285(10) 0.43357(5) 0.40411(7) 0.0194(2) Uani 1 1 d . . . . .
H15A H 0.457601 0.433271 0.350494 0.023 Uiso 1 1 calc R U . . .
H15B H 0.455206 0.456249 0.443973 0.023 Uiso 1 1 calc R U . . .
C16 C 0.52464(10) 0.36385(5) 0.43268(7) 0.0151(2) Uani 1 1 d . . . . .
C17 C 0.65483(11) 0.22215(6) 0.33301(7) 0.0212(3) Uani 1 1 d . . . . .
C18 C 0.72902(12) 0.11340(6) 0.30857(8) 0.0239(3) Uani 1 1 d . . . . .
C19 C 0.7219(2) 0.05319(7) 0.36050(10) 0.0560(6) Uani 1 1 d . . . . .
H19A H 0.760601 0.061137 0.414716 0.084 Uiso 1 1 calc R U . . .
H19B H 0.761188 0.017345 0.333978 0.084 Uiso 1 1 calc R U . . .
H19C H 0.639175 0.042057 0.366473 0.084 Uiso 1 1 calc R U . . .
C20 C 0.85476(14) 0.13458(9) 0.30095(11) 0.0451(4) Uani 1 1 d . . . . .
H20A H 0.856256 0.173409 0.266618 0.068 Uiso 1 1 calc R U . . .
H20B H 0.898774 0.099841 0.275789 0.068 Uiso 1 1 calc R U . . .
H20C H 0.890871 0.144241 0.355504 0.068 Uiso 1 1 calc R U . . .
C21 C 0.66691(13) 0.10359(7) 0.22556(9) 0.0332(3) Uani 1 1 d . . . . .
H21A H 0.584283 0.092714 0.232267 0.050 Uiso 1 1 calc R U . . .
H21B H 0.704664 0.068230 0.197011 0.050 Uiso 1 1 calc R U . . .
H21C H 0.671385 0.143433 0.193399 0.050 Uiso 1 1 calc R U . . .
N1 N 0.33122(9) 0.32591(5) 0.37349(6) 0.0222(2) Uani 1 1 d . . . . .
N2 N 0.61382(9) 0.26115(5) 0.39102(6) 0.0181(2) Uani 1 1 d . . . . .
O1 O 0.37897(8) 0.36949(4) 0.58087(5) 0.0224(2) Uani 1 1 d . . . . .
O2 O 0.67916(9) 0.24151(4) 0.26548(5) 0.0305(2) Uani 1 1 d . . . . .
O3 O 0.66699(8) 0.16065(4) 0.35833(5) 0.0255(2) Uani 1 1 d . . . . .
H11 H 0.5606(11) 0.3335(6) 0.3168(8) 0.015(3) Uiso 1 1 d . . . . .
H16 H 0.5688(11) 0.3646(6) 0.4861(8) 0.016(3) Uiso 1 1 d . . . . .
H1 H 0.3350(13) 0.2985(8) 0.3324(10) 0.031(4) 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
C1 C2 1.5443(15) . ?
C1 C9 1.5494(16) . ?
C1 C16 1.5407(16) . ?
C1 N1 1.4581(16) . ?
C2 C3 1.4536(17) . ?
C2 O1 1.2152(14) . ?
C3 C4 1.3959(16) . ?
C3 C8 1.4014(16) . ?
C4 H4 0.9500 . ?
C4 C5 1.3745(18) . ?
C5 H5 0.9500 . ?
C5 C6 1.4015(18) . ?
C6 H6 0.9500 . ?
C6 C7 1.3772(18) . ?
C7 H7 0.9500 . ?
C7 C8 1.3976(18) . ?
C8 N1 1.3625(16) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.5211(17) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 N2 1.4582(14) . ?
C11 C12 1.5256(17) . ?
C11 C16 1.5309(15) . ?
C11 N2 1.4686(14) . ?
C11 H11 0.979(13) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.5262(17) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.5259(17) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.5281(17) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.5307(15) . ?
C16 H16 0.982(13) . ?
C17 N2 1.3486(15) . ?
C17 O2 1.2210(14) . ?
C17 O3 1.3415(14) . ?
C18 C19 1.5112(19) . ?
C18 C20 1.510(2) . ?
C18 C21 1.5061(19) . ?
C18 O3 1.4772(14) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
N1 H1 0.881(16) . ?

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 C9 110.73(9) . . ?
C16 C1 C2 108.29(9) . . ?
C16 C1 C9 109.96(10) . . ?
N1 C1 C2 102.82(9) . . ?
N1 C1 C9 113.17(10) . . ?
N1 C1 C16 111.58(9) . . ?
C3 C2 C1 106.91(9) . . ?
O1 C2 C1 123.53(11) . . ?
O1 C2 C3 129.56(11) . . ?
C4 C3 C2 131.40(11) . . ?
C4 C3 C8 121.28(11) . . ?
C8 C3 C2 107.22(10) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.87(11) . . ?
C5 C4 H4 120.6 . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.59(11) . . ?
C6 C5 H5 120.2 . . ?
C5 C6 H6 118.8 . . ?
C7 C6 C5 122.45(12) . . ?
C7 C6 H6 118.8 . . ?
C6 C7 H7 121.0 . . ?
C6 C7 C8 118.07(11) . . ?
C8 C7 H7 121.0 . . ?
C7 C8 C3 119.71(11) . . ?
N1 C8 C3 111.96(11) . . ?
N1 C8 C7 128.33(11) . . ?
C1 C9 H9A 108.9 . . ?
C1 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
C10 C9 C1 113.29(10) . . ?
C10 C9 H9A 108.9 . . ?
C10 C9 H9B 108.9 . . ?
C9 C10 H10A 109.6 . . ?
C9 C10 H10B 109.6 . . ?
H10A C10 H10B 108.2 . . ?
N2 C10 C9 110.10(10) . . ?
N2 C10 H10A 109.6 . . ?
N2 C10 H10B 109.6 . . ?
C12 C11 C16 109.36(10) . . ?
C12 C11 H11 108.8(8) . . ?
C16 C11 H11 108.2(8) . . ?
N2 C11 C12 112.12(10) . . ?
N2 C11 C16 110.61(9) . . ?
N2 C11 H11 107.6(8) . . ?
C11 C12 H12A 109.7 . . ?
C11 C12 H12B 109.7 . . ?
C11 C12 C13 109.72(10) . . ?
H12A C12 H12B 108.2 . . ?
C13 C12 H12A 109.7 . . ?
C13 C12 H12B 109.7 . . ?
C12 C13 H13A 109.4 . . ?
C12 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
C14 C13 C12 110.98(10) . . ?
C14 C13 H13A 109.4 . . ?
C14 C13 H13B 109.4 . . ?
C13 C14 H14A 109.2 . . ?
C13 C14 H14B 109.2 . . ?
C13 C14 C15 111.90(10) . . ?
H14A C14 H14B 107.9 . . ?
C15 C14 H14A 109.2 . . ?
C15 C14 H14B 109.2 . . ?
C14 C15 H15A 109.3 . . ?
C14 C15 H15B 109.3 . . ?
C14 C15 C16 111.59(10) . . ?
H15A C15 H15B 108.0 . . ?
C16 C15 H15A 109.3 . . ?
C16 C15 H15B 109.3 . . ?
C1 C16 H16 105.6(8) . . ?
C11 C16 C1 111.39(9) . . ?
C11 C16 H16 108.1(8) . . ?
C15 C16 C1 114.40(10) . . ?
C15 C16 C11 108.43(9) . . ?
C15 C16 H16 108.7(8) . . ?
O2 C17 N2 123.09(11) . . ?
O2 C17 O3 124.37(11) . . ?
O3 C17 N2 112.54(10) . . ?
C20 C18 C19 111.59(14) . . ?
C21 C18 C19 110.90(13) . . ?
C21 C18 C20 111.23(12) . . ?
O3 C18 C19 101.08(10) . . ?
O3 C18 C20 109.91(11) . . ?
O3 C18 C21 111.74(11) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C1 N1 H1 123.7(10) . . ?
C8 N1 C1 110.88(9) . . ?
C8 N1 H1 121.0(10) . . ?
C10 N2 C11 117.14(9) . . ?
C17 N2 C10 125.25(10) . . ?
C17 N2 C11 117.48(9) . . ?
C17 O3 C18 120.06(9) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1 O2 0.881(16) 1.986(17) 2.8605(13) 171.8(15) 2_655 yes

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
C1 C2 C3 C4 179.77(12) . . . . ?
C1 C2 C3 C8 3.44(12) . . . . ?
C1 C9 C10 N2 -44.87(14) . . . . ?
C2 C1 C9 C10 -129.69(11) . . . . ?
C2 C1 C16 C11 178.31(9) . . . . ?
C2 C1 C16 C15 -58.29(13) . . . . ?
C2 C1 N1 C8 -2.00(12) . . . . ?
C2 C3 C4 C5 -175.52(12) . . . . ?
C2 C3 C8 C7 175.00(10) . . . . ?
C2 C3 C8 N1 -4.94(14) . . . . ?
C3 C4 C5 C6 0.65(18) . . . . ?
C3 C8 N1 C1 4.45(14) . . . . ?
C4 C3 C8 C7 -1.78(17) . . . . ?
C4 C3 C8 N1 178.29(10) . . . . ?
C4 C5 C6 C7 -0.3(2) . . . . ?
C5 C6 C7 C8 -1.10(19) . . . . ?
C6 C7 C8 C3 2.09(18) . . . . ?
C6 C7 C8 N1 -177.99(12) . . . . ?
C7 C8 N1 C1 -175.48(12) . . . . ?
C8 C3 C4 C5 0.37(17) . . . . ?
C9 C1 C2 C3 -122.12(11) . . . . ?
C9 C1 C2 O1 57.66(15) . . . . ?
C9 C1 C16 C11 57.20(13) . . . . ?
C9 C1 C16 C15 -179.40(10) . . . . ?
C9 C1 N1 C8 117.49(11) . . . . ?
C9 C10 N2 C11 58.21(14) . . . . ?
C9 C10 N2 C17 -117.48(13) . . . . ?
C11 C12 C13 C14 57.10(14) . . . . ?
C12 C11 C16 C1 -171.18(9) . . . . ?
C12 C11 C16 C15 62.08(12) . . . . ?
C12 C11 N2 C10 111.46(12) . . . . ?
C12 C11 N2 C17 -72.50(14) . . . . ?
C12 C13 C14 C15 -52.74(15) . . . . ?
C13 C14 C15 C16 53.59(14) . . . . ?
C14 C15 C16 C1 177.33(10) . . . . ?
C14 C15 C16 C11 -57.69(13) . . . . ?
C16 C1 C2 C3 117.26(10) . . . . ?
C16 C1 C2 O1 -62.97(14) . . . . ?
C16 C1 C9 C10 -10.05(15) . . . . ?
C16 C1 N1 C8 -117.86(11) . . . . ?
C16 C11 C12 C13 -62.35(13) . . . . ?
C16 C11 N2 C10 -10.89(14) . . . . ?
C16 C11 N2 C17 165.15(11) . . . . ?
C19 C18 O3 C17 179.41(13) . . . . ?
C20 C18 O3 C17 61.40(16) . . . . ?
C21 C18 O3 C17 -62.59(16) . . . . ?
N1 C1 C2 C3 -0.94(11) . . . . ?
N1 C1 C2 O1 178.83(11) . . . . ?
N1 C1 C9 C10 115.48(12) . . . . ?
N1 C1 C16 C11 -69.23(12) . . . . ?
N1 C1 C16 C15 54.17(13) . . . . ?
N2 C11 C12 C13 174.58(10) . . . . ?
N2 C11 C16 C1 -47.23(13) . . . . ?
N2 C11 C16 C15 -173.97(9) . . . . ?
N2 C17 O3 C18 -169.83(11) . . . . ?
O1 C2 C3 C4 0.0(2) . . . . ?
O1 C2 C3 C8 -176.31(12) . . . . ?
O2 C17 N2 C10 174.44(12) . . . . ?
O2 C17 N2 C11 -1.25(19) . . . . ?
O2 C17 O3 C18 9.3(2) . . . . ?
O3 C17 N2 C10 -6.38(18) . . . . ?
O3 C17 N2 C11 177.94(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
