# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_20zs_rk_a2_aldol_ipa_0m
_database_code_depnum_ccdc_archive 'CCDC 2053179'
loop_
_audit_author_name
_audit_author_address
'Sizwe Zamisa'
;UKZN
South Africa
;
_audit_update_record             
;
2020-12-29 deposited with the CCDC.	2021-12-13 downloaded from the CCDC.
;
_audit_creation_date             2020-10-07
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H25 N7 O4'
_chemical_formula_sum            'C20 H25 N7 O4'
_chemical_formula_weight         427.47
_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.320(3)
_cell_length_b                   12.339(3)
_cell_length_c                   15.403(4)
_cell_angle_alpha                90
_cell_angle_beta                 109.964(14)
_cell_angle_gamma                90
_cell_volume                     2022.3(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7223
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      26.12
_cell_measurement_theta_min      2.53
_shelx_estimated_absorpt_T_max   0.992
_shelx_estimated_absorpt_T_min   0.977
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6354
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0937 before and 0.0515 after correction.
The Ratio of minimum to maximum transmission is 0.8525.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0206
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13314
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.173
_diffrn_reflns_theta_min         1.950
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.989
_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                3230
_reflns_number_total             3995
_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 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.327
_refine_diff_density_min         -0.212
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         3995
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0384
_refine_ls_restrained_S_all      1.031
_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)+(0.0522P)²+0.6921P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0979
_refine_ls_wR_factor_ref         0.1064
_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:
 C20(H20A,H20B), C13(H13A,H13B), C14(H14A,H14B), C16(H16A,H16B), C19(H19A,
 H19B), C18(H18A,H18B), C17(H17A,H17B), C15(H15A,H15B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C4(H4)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C)
;
_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
O2 O 0.56288(10) 0.66463(9) 0.30060(7) 0.0312(3) Uani 1 1 d . . . . .
O1 O 0.55988(10) 0.84906(9) 0.21131(7) 0.0345(3) Uani 1 1 d . . . . .
N3 N 0.38377(10) 0.44745(10) 0.41540(7) 0.0228(3) Uani 1 1 d . . . . .
O4 O 0.66225(11) 0.16077(10) 0.34168(8) 0.0414(3) Uani 1 1 d . . . . .
O3 O 0.04361(12) 0.13284(10) 0.60502(9) 0.0441(3) Uani 1 1 d . . . . .
N2 N 0.43109(11) 0.52410(10) 0.37017(8) 0.0244(3) Uani 1 1 d . . . . .
N1 N 0.28689(11) 0.59946(10) 0.42631(8) 0.0259(3) Uani 1 1 d . . . . .
N4 N 0.33737(11) 0.28098(10) 0.46310(8) 0.0264(3) Uani 1 1 d . . . . .
N5 N 0.23203(11) 0.43924(10) 0.49160(8) 0.0276(3) Uani 1 1 d . . . . .
N7 N 0.18847(12) 0.26804(10) 0.53258(9) 0.0294(3) Uani 1 1 d . . . . .
N6 N 0.48265(12) 0.28602(10) 0.38962(9) 0.0313(3) Uani 1 1 d . . . . .
C9 C 0.36945(13) 0.61207(12) 0.37934(9) 0.0236(3) Uani 1 1 d . . . . .
C10 C 0.29642(13) 0.49518(12) 0.44816(9) 0.0239(3) Uani 1 1 d . . . . .
C11 C 0.40214(13) 0.33724(12) 0.42212(9) 0.0240(3) Uani 1 1 d . . . . .
C12 C 0.25556(13) 0.33305(12) 0.49565(9) 0.0253(3) Uani 1 1 d . . . . .
C7 C 0.46994(13) 0.73805(12) 0.29541(9) 0.0255(3) Uani 1 1 d . . . . .
C6 C 0.47067(13) 0.83837(12) 0.25248(9) 0.0275(3) Uani 1 1 d . . . . .
C8 C 0.38139(13) 0.71739(11) 0.33811(9) 0.0241(3) Uani 1 1 d . . . . .
C3 C 0.29727(14) 0.80002(13) 0.33995(10) 0.0298(3) Uani 1 1 d . . . . .
H3 H 0.236907 0.787565 0.369136 0.036 Uiso 1 1 calc R U . . .
C5 C 0.38697(14) 0.91842(13) 0.25538(10) 0.0311(3) Uani 1 1 d . . . . .
H5 H 0.388025 0.986588 0.226990 0.037 Uiso 1 1 calc R U . . .
C4 C 0.30129(15) 0.89888(13) 0.29993(11) 0.0334(4) Uani 1 1 d . . . . .
H4 H 0.244714 0.954494 0.302819 0.040 Uiso 1 1 calc R U . . .
C20 C 0.55042(15) 0.33197(14) 0.33241(11) 0.0334(4) Uani 1 1 d . . . . .
H20A H 0.564568 0.410353 0.345569 0.040 Uiso 1 1 calc R U . . .
H20B H 0.499414 0.323418 0.266291 0.040 Uiso 1 1 calc R U . . .
C13 C 0.22932(15) 0.15749(13) 0.56225(12) 0.0345(4) Uani 1 1 d . . . . .
H13A H 0.287997 0.158428 0.626850 0.041 Uiso 1 1 calc R U . . .
H13B H 0.274407 0.127167 0.522859 0.041 Uiso 1 1 calc R U . . .
C1 C 0.56895(16) 0.95223(14) 0.17145(11) 0.0377(4) Uani 1 1 d . . . . .
H1A H 0.487935 0.970438 0.124601 0.057 Uiso 1 1 calc R U . . .
H1B H 0.633831 0.949084 0.142638 0.057 Uiso 1 1 calc R U . . .
H1C H 0.591299 1.007778 0.219832 0.057 Uiso 1 1 calc R U . . .
C14 C 0.11872(16) 0.08774(14) 0.55554(12) 0.0376(4) Uani 1 1 d . . . . .
H14A H 0.066279 0.079015 0.489752 0.045 Uiso 1 1 calc R U . . .
H14B H 0.148588 0.015022 0.580699 0.045 Uiso 1 1 calc R U . . .
C16 C 0.10752(17) 0.31369(14) 0.57855(12) 0.0387(4) Uani 1 1 d . . . . .
H16A H 0.073923 0.384272 0.550249 0.046 Uiso 1 1 calc R U . . .
H16B H 0.156247 0.326008 0.644636 0.046 Uiso 1 1 calc R U . . .
C19 C 0.67447(16) 0.27563(14) 0.35220(13) 0.0408(4) Uani 1 1 d . . . . .
H19A H 0.716180 0.303991 0.309894 0.049 Uiso 1 1 calc R U . . .
H19B H 0.728944 0.292568 0.416175 0.049 Uiso 1 1 calc R U . . .
C18 C 0.60452(18) 0.11990(15) 0.40292(13) 0.0464(5) Uani 1 1 d . . . . .
H18A H 0.658453 0.136121 0.467187 0.056 Uiso 1 1 calc R U . . .
H18B H 0.597067 0.040155 0.396212 0.056 Uiso 1 1 calc R U . . .
C2 C 0.5475(2) 0.60610(15) 0.21760(13) 0.0482(5) Uani 1 1 d . . . . .
H2A H 0.546896 0.656940 0.168564 0.072 Uiso 1 1 calc R U . . .
H2B H 0.467876 0.566246 0.199097 0.072 Uiso 1 1 calc R U . . .
H2C H 0.617205 0.554915 0.228108 0.072 Uiso 1 1 calc R U . . .
C17 C 0.47706(19) 0.16732(14) 0.38556(16) 0.0514(5) Uani 1 1 d . . . . .
H17A H 0.420024 0.144239 0.323955 0.062 Uiso 1 1 calc R U . . .
H17B H 0.442560 0.139867 0.432397 0.062 Uiso 1 1 calc R U . . .
C15 C 0.00150(17) 0.23734(16) 0.56972(15) 0.0487(5) Uani 1 1 d . . . . .
H15A H -0.051593 0.267556 0.603296 0.058 Uiso 1 1 calc R U . . .
H15B H -0.051129 0.230940 0.503756 0.058 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
O2 C7 1.3699(18) . ?
O2 C2 1.426(2) . ?
O1 C6 1.3699(18) . ?
O1 C1 1.4323(19) . ?
N3 N2 1.3863(16) . ?
N3 C10 1.3857(18) . ?
N3 C11 1.3742(19) . ?
O4 C19 1.428(2) . ?
O4 C18 1.411(2) . ?
O3 C14 1.434(2) . ?
O3 C15 1.417(2) . ?
N2 C9 1.3239(19) . ?
N1 C9 1.3722(18) . ?
N1 C10 1.3251(19) . ?
N4 C11 1.3168(18) . ?
N4 C12 1.3562(19) . ?
N5 C10 1.3373(18) . ?
N5 C12 1.334(2) . ?
N7 C12 1.3561(19) . ?
N7 C13 1.463(2) . ?
N7 C16 1.450(2) . ?
N6 C11 1.3388(19) . ?
N6 C20 1.4657(19) . ?
N6 C17 1.466(2) . ?
C9 C8 1.473(2) . ?
C7 C6 1.405(2) . ?
C7 C8 1.397(2) . ?
C6 C5 1.380(2) . ?
C8 C3 1.402(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.374(2) . ?
C5 H5 0.9500 . ?
C5 C4 1.387(2) . ?
C4 H4 0.9500 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C19 1.502(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.494(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C15 1.495(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C17 1.494(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?

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
C7 O2 C2 115.23(13) . . ?
C6 O1 C1 117.13(13) . . ?
C10 N3 N2 109.83(11) . . ?
C11 N3 N2 129.68(12) . . ?
C11 N3 C10 120.11(12) . . ?
C18 O4 C19 109.14(13) . . ?
C15 O3 C14 109.39(13) . . ?
C9 N2 N3 101.40(11) . . ?
C10 N1 C9 103.47(12) . . ?
C11 N4 C12 119.32(13) . . ?
C12 N5 C10 113.34(12) . . ?
C12 N7 C13 121.34(12) . . ?
C12 N7 C16 120.86(13) . . ?
C16 N7 C13 113.26(12) . . ?
C11 N6 C20 127.24(13) . . ?
C11 N6 C17 117.55(13) . . ?
C20 N6 C17 112.62(13) . . ?
N2 C9 N1 116.23(13) . . ?
N2 C9 C8 123.24(13) . . ?
N1 C9 C8 120.44(13) . . ?
N1 C10 N3 109.06(12) . . ?
N1 C10 N5 128.12(13) . . ?
N5 C10 N3 122.78(13) . . ?
N4 C11 N3 117.59(13) . . ?
N4 C11 N6 119.46(13) . . ?
N6 C11 N3 122.95(13) . . ?
N5 C12 N4 126.77(13) . . ?
N5 C12 N7 117.98(13) . . ?
N7 C12 N4 115.20(13) . . ?
O2 C7 C6 118.84(13) . . ?
O2 C7 C8 120.79(13) . . ?
C8 C7 C6 120.19(14) . . ?
O1 C6 C7 115.25(13) . . ?
O1 C6 C5 124.67(14) . . ?
C5 C6 C7 120.07(14) . . ?
C7 C8 C9 123.38(13) . . ?
C7 C8 C3 118.56(13) . . ?
C3 C8 C9 118.04(13) . . ?
C8 C3 H3 119.7 . . ?
C4 C3 C8 120.64(14) . . ?
C4 C3 H3 119.7 . . ?
C6 C5 H5 120.2 . . ?
C6 C5 C4 119.70(14) . . ?
C4 C5 H5 120.2 . . ?
C3 C4 C5 120.79(15) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
N6 C20 H20A 109.6 . . ?
N6 C20 H20B 109.6 . . ?
N6 C20 C19 110.12(14) . . ?
H20A C20 H20B 108.2 . . ?
C19 C20 H20A 109.6 . . ?
C19 C20 H20B 109.6 . . ?
N7 C13 H13A 109.6 . . ?
N7 C13 H13B 109.6 . . ?
N7 C13 C14 110.35(14) . . ?
H13A C13 H13B 108.1 . . ?
C14 C13 H13A 109.6 . . ?
C14 C13 H13B 109.6 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O3 C14 C13 112.01(14) . . ?
O3 C14 H14A 109.2 . . ?
O3 C14 H14B 109.2 . . ?
C13 C14 H14A 109.2 . . ?
C13 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
N7 C16 H16A 109.8 . . ?
N7 C16 H16B 109.8 . . ?
N7 C16 C15 109.41(15) . . ?
H16A C16 H16B 108.2 . . ?
C15 C16 H16A 109.8 . . ?
C15 C16 H16B 109.8 . . ?
O4 C19 C20 112.87(14) . . ?
O4 C19 H19A 109.0 . . ?
O4 C19 H19B 109.0 . . ?
C20 C19 H19A 109.0 . . ?
C20 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
O4 C18 H18A 109.1 . . ?
O4 C18 H18B 109.1 . . ?
O4 C18 C17 112.32(15) . . ?
H18A C18 H18B 107.9 . . ?
C17 C18 H18A 109.1 . . ?
C17 C18 H18B 109.1 . . ?
O2 C2 H2A 109.5 . . ?
O2 C2 H2B 109.5 . . ?
O2 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N6 C17 C18 111.01(15) . . ?
N6 C17 H17A 109.4 . . ?
N6 C17 H17B 109.4 . . ?
C18 C17 H17A 109.4 . . ?
C18 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
O3 C15 C16 112.58(15) . . ?
O3 C15 H15A 109.1 . . ?
O3 C15 H15B 109.1 . . ?
C16 C15 H15A 109.1 . . ?
C16 C15 H15B 109.1 . . ?
H15A C15 H15B 107.8 . . ?

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
C20 H20A N2 0.99 2.19 2.884(2) 126.1 .
C13 H13A O2 0.99 2.75 3.379(2) 121.7 3_666

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
O2 C7 C6 O1 6.04(19) . . . . ?
O2 C7 C6 C5 -172.68(13) . . . . ?
O2 C7 C8 C9 -8.9(2) . . . . ?
O2 C7 C8 C3 172.72(12) . . . . ?
O1 C6 C5 C4 -179.33(13) . . . . ?
N3 N2 C9 N1 0.07(15) . . . . ?
N3 N2 C9 C8 -176.73(12) . . . . ?
O4 C18 C17 N6 -55.6(2) . . . . ?
N2 N3 C10 N1 -0.53(15) . . . . ?
N2 N3 C10 N5 177.37(12) . . . . ?
N2 N3 C11 N4 -174.38(12) . . . . ?
N2 N3 C11 N6 6.0(2) . . . . ?
N2 C9 C8 C7 -8.2(2) . . . . ?
N2 C9 C8 C3 170.10(13) . . . . ?
N1 C9 C8 C7 175.10(12) . . . . ?
N1 C9 C8 C3 -6.56(19) . . . . ?
N7 C13 C14 O3 -54.25(18) . . . . ?
N7 C16 C15 O3 56.6(2) . . . . ?
N6 C20 C19 O4 54.71(19) . . . . ?
C9 N1 C10 N3 0.52(14) . . . . ?
C9 N1 C10 N5 -177.23(13) . . . . ?
C9 C8 C3 C4 -177.91(13) . . . . ?
C10 N3 N2 C9 0.27(13) . . . . ?
C10 N3 C11 N4 -2.23(19) . . . . ?
C10 N3 C11 N6 178.20(12) . . . . ?
C10 N1 C9 N2 -0.38(16) . . . . ?
C10 N1 C9 C8 176.51(12) . . . . ?
C10 N5 C12 N4 1.7(2) . . . . ?
C10 N5 C12 N7 -175.48(12) . . . . ?
C11 N3 N2 C9 173.06(13) . . . . ?
C11 N3 C10 N1 -174.11(12) . . . . ?
C11 N3 C10 N5 3.79(19) . . . . ?
C11 N4 C12 N5 -0.4(2) . . . . ?
C11 N4 C12 N7 176.82(12) . . . . ?
C11 N6 C20 C19 149.36(15) . . . . ?
C11 N6 C17 C18 -146.64(15) . . . . ?
C12 N4 C11 N3 0.65(19) . . . . ?
C12 N4 C11 N6 -179.77(13) . . . . ?
C12 N5 C10 N3 -3.32(19) . . . . ?
C12 N5 C10 N1 174.15(14) . . . . ?
C12 N7 C13 C14 -152.05(14) . . . . ?
C12 N7 C16 C15 151.47(15) . . . . ?
C7 C6 C5 C4 -0.7(2) . . . . ?
C7 C8 C3 C4 0.5(2) . . . . ?
C6 C7 C8 C9 176.00(13) . . . . ?
C6 C7 C8 C3 -2.3(2) . . . . ?
C6 C5 C4 C3 -1.1(2) . . . . ?
C8 C7 C6 O1 -178.81(12) . . . . ?
C8 C7 C6 C5 2.5(2) . . . . ?
C8 C3 C4 C5 1.2(2) . . . . ?
C20 N6 C11 N3 -8.7(2) . . . . ?
C20 N6 C11 N4 171.69(14) . . . . ?
C20 N6 C17 C18 50.3(2) . . . . ?
C13 N7 C12 N4 19.0(2) . . . . ?
C13 N7 C12 N5 -163.52(13) . . . . ?
C13 N7 C16 C15 -52.10(19) . . . . ?
C1 O1 C6 C7 -176.40(13) . . . . ?
C1 O1 C6 C5 2.3(2) . . . . ?
C14 O3 C15 C16 -59.8(2) . . . . ?
C16 N7 C12 N4 173.48(13) . . . . ?
C16 N7 C12 N5 -9.0(2) . . . . ?
C16 N7 C13 C14 51.65(18) . . . . ?
C19 O4 C18 C17 59.6(2) . . . . ?
C18 O4 C19 C20 -59.59(19) . . . . ?
C2 O2 C7 C6 -78.14(17) . . . . ?
C2 O2 C7 C8 106.74(15) . . . . ?
C17 N6 C11 N3 -169.01(15) . . . . ?
C17 N6 C11 N4 11.4(2) . . . . ?
C17 N6 C20 C19 -49.57(19) . . . . ?
C15 O3 C14 C13 58.41(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
