# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

####################################################################### 
# 
# 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_zhl
_database_code_depnum_ccdc_archive 'CCDC 2256747'
loop_
_audit_author_name
_audit_author_address
'Huilan Zhang'
;Jilin University, state key laboratory of supramolecular structure and materials
China
;
_audit_update_record             
;
2023-04-17 deposited with the CCDC.	2025-01-28 downloaded from the CCDC.
;
_audit_creation_date             2022-03-22
_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         'C22 H18 N2 O4 Pt'
_chemical_formula_sum            'C22 H18 N2 O4 Pt'
_chemical_formula_weight         569.47
_chemical_absolute_configuration ?
_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'
Pt Pt -1.7033 8.3905 '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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   15.5020(7)
_cell_length_b                   20.0818(8)
_cell_length_c                   5.9706(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1858.70(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9928
_cell_measurement_temperature    289.00
_cell_measurement_theta_max      27.456
_cell_measurement_theta_min      2.628
_shelx_estimated_absorpt_T_max   0.463
_shelx_estimated_absorpt_T_min   0.312
_exptl_absorpt_coefficient_mu    7.582
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.035
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1122
_diffrn_reflns_av_unetI/netI     0.0544
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            42950
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.507
_diffrn_reflns_theta_min         2.628
_diffrn_ambient_temperature      289.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_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           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.825
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                3125
_reflns_number_total             4266
_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 (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_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    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         3.842
_refine_diff_density_min         -1.852
_refine_diff_density_rms         0.237
_refine_ls_abs_structure_details 
;
 Flack x determined using 1240 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.027(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         4266
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0821
_refine_ls_R_factor_gt           0.0493
_refine_ls_restrained_S_all      1.104
_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)+(0.0727P)²+6.0503P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1151
_refine_ls_wR_factor_ref         0.1405
_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 Aromatic/amide H refined with riding coordinates:
 C9(H9), C1(H1), C20(H20), C11(H11), C14(H14), C12(H12), C6(H6), C3(H3),
 C4(H4), C21(H21), C19(H19), C22(H22)
2.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Pt1 Pt -0.97091(3) -0.71165(2) -0.1840(2) 0.03132(19) Uani 1 1 d . . . . .
O2 O -1.0588(8) -0.6391(5) -0.206(4) 0.043(3) Uani 1 1 d . . . . .
N1 N -0.8856(9) -0.7837(6) -0.151(6) 0.044(6) Uani 1 1 d . . . . .
O1 O -1.0202(9) -0.7460(7) -0.469(2) 0.039(3) Uani 1 1 d . . . . .
N2 N -0.9238(11) -0.6806(7) 0.101(2) 0.036(3) Uani 1 1 d . . . . .
C9 C -0.9589(11) -0.6339(9) 0.220(3) 0.036(4) Uani 1 1 d . . . . .
H9 H -0.936756 -0.627275 0.362704 0.043 Uiso 1 1 calc R U . . .
C18 C -0.8546(12) -0.7188(9) 0.181(4) 0.039(4) Uani 1 1 d . . . . .
C17 C -0.8341(12) -0.7751(9) 0.050(3) 0.039(4) Uani 1 1 d . . . . .
C1 C -0.8856(14) -0.8364(11) -0.274(3) 0.051(5) Uani 1 1 d . . . . .
H1 H -0.848260 -0.870188 -0.230271 0.062 Uiso 1 1 calc R U . . .
C20 C -0.7393(14) -0.7496(10) 0.431(4) 0.049(5) Uani 1 1 d . . . . .
H20 H -0.707270 -0.740387 0.559302 0.059 Uiso 1 1 calc R U . . .
C15 C -1.0719(12) -0.5959(9) -0.060(3) 0.038(4) Uani 1 1 d . . . . .
C11 C -1.0537(9) -0.5419(7) 0.310(6) 0.037(3) Uani 1 1 d . . . . .
H11 H -1.024819 -0.539292 0.446277 0.045 Uiso 1 1 calc R U . . .
C14 C -1.1398(11) -0.5493(8) -0.102(3) 0.037(4) Uani 1 1 d . . . . .
H14 H -1.169880 -0.550947 -0.236888 0.045 Uiso 1 1 calc R U . . .
C13 C -1.1606(12) -0.5018(9) 0.056(3) 0.040(4) Uani 1 1 d . . . . .
C12 C -1.1192(12) -0.4983(9) 0.265(4) 0.052(8) Uani 1 1 d . . . . .
H12 H -1.136022 -0.466916 0.371295 0.063 Uiso 1 1 calc R U . . .
C10 C -1.0292(11) -0.5911(9) 0.151(3) 0.035(4) Uani 1 1 d . . . . .
O4 O -1.2256(9) -0.4560(7) 0.025(2) 0.052(4) Uani 1 1 d . . . . .
C16 C -1.2781(14) -0.4613(11) -0.169(6) 0.070(6) Uani 1 1 d . . . . .
H16A H -1.242018 -0.462836 -0.300105 0.105 Uiso 1 1 calc R U . . .
H16B H -1.315661 -0.423403 -0.178492 0.105 Uiso 1 1 calc R U . . .
H16C H -1.311917 -0.501243 -0.161125 0.105 Uiso 1 1 calc R U . . .
C7 C -0.9985(15) -0.8033(10) -0.552(4) 0.042(4) Uani 1 1 d . . . . .
C2 C -0.9340(14) -0.8489(9) -0.464(3) 0.043(4) Uani 1 1 d . . . . .
C6 C -1.0431(13) -0.8230(10) -0.750(3) 0.045(6) Uani 1 1 d . . . . .
H6 H -1.082023 -0.793815 -0.816291 0.054 Uiso 1 1 calc R U . . .
C5 C -1.0294(12) -0.8851(11) -0.845(3) 0.043(4) Uani 1 1 d . . . . .
C3 C -0.9244(18) -0.9114(11) -0.577(4) 0.057(6) Uani 1 1 d . . . . .
H3 H -0.884052 -0.941473 -0.522035 0.069 Uiso 1 1 calc R U . . .
C4 C -0.9702(17) -0.9290(10) -0.759(4) 0.056(6) Uani 1 1 d . . . . .
H4 H -0.961926 -0.970414 -0.825055 0.067 Uiso 1 1 calc R U . . .
O3 O -1.0745(11) -0.9070(7) -1.029(3) 0.057(4) Uani 1 1 d . . . . .
C8 C -1.1371(14) -0.8640(12) -1.131(5) 0.068(9) Uani 1 1 d . . . . .
H8A H -1.108869 -0.834731 -1.235102 0.103 Uiso 1 1 calc R U . . .
H8B H -1.165257 -0.838138 -1.017445 0.103 Uiso 1 1 calc R U . . .
H8C H -1.179133 -0.890348 -1.209294 0.103 Uiso 1 1 calc R U . . .
C21 C -0.7183(12) -0.8037(10) 0.303(8) 0.059(6) Uani 1 1 d . . . . .
H21 H -0.673740 -0.831949 0.346209 0.071 Uiso 1 1 calc R U . . .
C19 C -0.8070(15) -0.7085(9) 0.374(3) 0.043(5) Uani 1 1 d . . . . .
H19 H -0.821044 -0.673102 0.467745 0.052 Uiso 1 1 calc R U . . .
C22 C -0.7648(15) -0.8159(11) 0.106(4) 0.053(5) Uani 1 1 d . . . . .
H22 H -0.749343 -0.851139 0.012896 0.064 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
Pt1 O2 1.998(11) . ?
Pt1 N1 1.970(14) . ?
Pt1 O1 1.987(13) . ?
Pt1 N2 1.951(15) . ?
O2 C15 1.25(3) . ?
N1 C17 1.45(4) . ?
N1 C1 1.29(3) . ?
O1 C7 1.30(2) . ?
N2 C9 1.30(2) . ?
N2 C18 1.40(2) . ?
C9 H9 0.9300 . ?
C9 C10 1.45(2) . ?
C18 C17 1.41(3) . ?
C18 C19 1.39(3) . ?
C17 C22 1.39(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.38(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.37(4) . ?
C20 C19 1.38(3) . ?
C15 C14 1.43(3) . ?
C15 C10 1.43(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.37(2) . ?
C11 C10 1.42(3) . ?
C14 H14 0.9300 . ?
C14 C13 1.38(2) . ?
C13 C12 1.41(3) . ?
C13 O4 1.38(2) . ?
C12 H12 0.9300 . ?
O4 C16 1.42(3) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C7 C2 1.45(3) . ?
C7 C6 1.43(3) . ?
C2 C3 1.43(3) . ?
C6 H6 0.9300 . ?
C6 C5 1.39(3) . ?
C5 C4 1.37(3) . ?
C5 O3 1.38(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.34(3) . ?
C4 H4 0.9300 . ?
O3 C8 1.43(3) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C21 H21 0.9300 . ?
C21 C22 1.40(5) . ?
C19 H19 0.9300 . ?
C22 H22 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
N1 Pt1 O2 178.0(12) . . ?
N1 Pt1 O1 95.1(9) . . ?
O1 Pt1 O2 86.3(8) . . ?
N2 Pt1 O2 94.5(8) . . ?
N2 Pt1 N1 84.1(10) . . ?
N2 Pt1 O1 178.1(6) . . ?
C15 O2 Pt1 124.9(17) . . ?
C17 N1 Pt1 111.4(15) . . ?
C1 N1 Pt1 123.1(19) . . ?
C1 N1 C17 124.7(17) . . ?
C7 O1 Pt1 122.4(14) . . ?
C9 N2 Pt1 123.5(13) . . ?
C9 N2 C18 121.9(16) . . ?
C18 N2 Pt1 114.1(12) . . ?
N2 C9 H9 116.9 . . ?
N2 C9 C10 126.2(17) . . ?
C10 C9 H9 116.9 . . ?
N2 C18 C17 114.9(18) . . ?
C19 C18 N2 127.6(19) . . ?
C19 C18 C17 117.5(18) . . ?
C18 C17 N1 115.4(17) . . ?
C22 C17 N1 123.7(18) . . ?
C22 C17 C18 120.8(19) . . ?
N1 C1 H1 115.9 . . ?
N1 C1 C2 128(2) . . ?
C2 C1 H1 115.9 . . ?
C21 C20 H20 119.4 . . ?
C21 C20 C19 121(2) . . ?
C19 C20 H20 119.4 . . ?
O2 C15 C14 116.8(17) . . ?
O2 C15 C10 126.1(19) . . ?
C10 C15 C14 117.1(17) . . ?
C12 C11 H11 119.5 . . ?
C12 C11 C10 121(3) . . ?
C10 C11 H11 119.5 . . ?
C15 C14 H14 119.9 . . ?
C13 C14 C15 120.1(17) . . ?
C13 C14 H14 119.9 . . ?
C14 C13 C12 122.4(17) . . ?
O4 C13 C14 122.8(16) . . ?
O4 C13 C12 114.7(16) . . ?
C11 C12 C13 119(2) . . ?
C11 C12 H12 120.7 . . ?
C13 C12 H12 120.7 . . ?
C15 C10 C9 124.0(17) . . ?
C11 C10 C9 115.3(18) . . ?
C11 C10 C15 120.7(18) . . ?
C13 O4 C16 118.5(15) . . ?
O4 C16 H16A 109.5 . . ?
O4 C16 H16B 109.5 . . ?
O4 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O1 C7 C2 126.7(19) . . ?
O1 C7 C6 116(2) . . ?
C6 C7 C2 117.3(18) . . ?
C1 C2 C7 123.7(18) . . ?
C1 C2 C3 119(2) . . ?
C3 C2 C7 117(2) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 C7 121.0(19) . . ?
C5 C6 H6 119.5 . . ?
C4 C5 C6 121.8(19) . . ?
C4 C5 O3 115.8(19) . . ?
O3 C5 C6 122.5(19) . . ?
C2 C3 H3 118.1 . . ?
C4 C3 C2 124(2) . . ?
C4 C3 H3 118.1 . . ?
C5 C4 H4 120.4 . . ?
C3 C4 C5 119(2) . . ?
C3 C4 H4 120.4 . . ?
C5 O3 C8 119.4(17) . . ?
O3 C8 H8A 109.5 . . ?
O3 C8 H8B 109.5 . . ?
O3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C20 C21 H21 120.4 . . ?
C20 C21 C22 119(2) . . ?
C22 C21 H21 120.4 . . ?
C18 C19 H19 119.3 . . ?
C20 C19 C18 121.5(18) . . ?
C20 C19 H19 119.3 . . ?
C17 C22 C21 120(2) . . ?
C17 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?

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
Pt1 O2 C15 C14 -177.9(12) . . . . ?
Pt1 O2 C15 C10 -2(3) . . . . ?
Pt1 N1 C17 C18 0(2) . . . . ?
Pt1 N1 C17 C22 -175.1(16) . . . . ?
Pt1 N1 C1 C2 10(4) . . . . ?
Pt1 O1 C7 C2 -4(3) . . . . ?
Pt1 O1 C7 C6 176.3(13) . . . . ?
Pt1 N2 C9 C10 -9(3) . . . . ?
Pt1 N2 C18 C17 -3(2) . . . . ?
Pt1 N2 C18 C19 178.6(16) . . . . ?
O2 C15 C14 C13 177.2(18) . . . . ?
O2 C15 C10 C9 5(3) . . . . ?
O2 C15 C10 C11 -176.0(19) . . . . ?
N1 C17 C22 C21 180(2) . . . . ?
N1 C1 C2 C7 -3(4) . . . . ?
N1 C1 C2 C3 -180(2) . . . . ?
O1 C7 C2 C1 0(4) . . . . ?
O1 C7 C2 C3 177(2) . . . . ?
O1 C7 C6 C5 -176(2) . . . . ?
N2 C9 C10 C15 2(3) . . . . ?
N2 C9 C10 C11 -177.6(18) . . . . ?
N2 C18 C17 N1 2(2) . . . . ?
N2 C18 C17 C22 177.6(17) . . . . ?
N2 C18 C19 C20 -179(2) . . . . ?
C9 N2 C18 C17 168.9(17) . . . . ?
C9 N2 C18 C19 -9(3) . . . . ?
C18 N2 C9 C10 178.9(17) . . . . ?
C18 C17 C22 C21 4(3) . . . . ?
C17 N1 C1 C2 178(2) . . . . ?
C17 C18 C19 C20 3(3) . . . . ?
C1 N1 C17 C18 -169(2) . . . . ?
C1 N1 C17 C22 15(3) . . . . ?
C1 C2 C3 C4 178(2) . . . . ?
C20 C21 C22 C17 -3(4) . . . . ?
C15 C14 C13 C12 -2(3) . . . . ?
C15 C14 C13 O4 -179.5(16) . . . . ?
C14 C15 C10 C9 -179.4(16) . . . . ?
C14 C15 C10 C11 0(3) . . . . ?
C14 C13 C12 C11 3(3) . . . . ?
C14 C13 O4 C16 5(3) . . . . ?
C12 C11 C10 C9 179.9(18) . . . . ?
C12 C11 C10 C15 1(3) . . . . ?
C12 C13 O4 C16 -172(2) . . . . ?
C10 C15 C14 C13 1(2) . . . . ?
C10 C11 C12 C13 -2(3) . . . . ?
O4 C13 C12 C11 -179.9(17) . . . . ?
C7 C2 C3 C4 1(3) . . . . ?
C7 C6 C5 C4 -3(3) . . . . ?
C7 C6 C5 O3 176.7(18) . . . . ?
C2 C7 C6 C5 4(3) . . . . ?
C2 C3 C4 C5 1(3) . . . . ?
C6 C7 C2 C1 180(2) . . . . ?
C6 C7 C2 C3 -3(3) . . . . ?
C6 C5 C4 C3 0(3) . . . . ?
C6 C5 O3 C8 1(3) . . . . ?
C4 C5 O3 C8 -179(2) . . . . ?
O3 C5 C4 C3 -179(2) . . . . ?
C21 C20 C19 C18 -2(4) . . . . ?
C19 C18 C17 N1 -179.9(18) . . . . ?
C19 C18 C17 C22 -4(3) . . . . ?
C19 C20 C21 C22 2(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
