# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_ks0461c_0m_a
_audit_block_doi                 10.5517/ccdc.csd.cc28m255
_database_code_depnum_ccdc_archive 'CCDC 2103696'
loop_
_audit_author_name
_audit_author_address
'Tuhina Mondal'
;Indian Association for the Cultivation of Science
India
;
_audit_update_record             
;
2021-08-17 deposited with the CCDC.	2023-03-06 downloaded from the CCDC.
;
_audit_creation_date             2020-06-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        Niipa
_chemical_formula_moiety         'C23 H18 N6 Ni O5, 0.74(O)'
_chemical_formula_sum            'C23 H18 N6 Ni O5.74'
_chemical_formula_weight         528.98
_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'
Ni Ni 0.3393 1.1124 '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                   8.828(3)
_cell_length_b                   16.662(5)
_cell_length_c                   17.222(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.13(2)
_cell_angle_gamma                90
_cell_volume                     2529.5(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5501
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      23.543
_cell_measurement_theta_min      2.369
_shelx_estimated_absorpt_T_max   0.909
_shelx_estimated_absorpt_T_min   0.867
_exptl_absorpt_coefficient_mu    0.814
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6827
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/4 (Bruker,2014/4) was used for absorption correction. wR2(int) was 0.0821 before and 0.0555 after correction. The Ratio of minimum to maximum transmission is 0.9155. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_av_unetI/netI     0.0541
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.920
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            34200
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.715
_diffrn_reflns_theta_min         1.702
_diffrn_ambient_temperature      273.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.920
_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_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3772
_reflns_number_total             6020
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.043
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         6020
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0988
_refine_ls_R_factor_gt           0.0509
_refine_ls_restrained_S_all      1.009
_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)+(0.1116P)²+0.2518P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1541
_refine_ls_wR_factor_ref         0.1841
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Sof(O6B)=1-FVAR(1)
 Sof(O6A)=0.5*FVAR(2)
3.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C2(H2), C6(H6), C9(H9), C19(H19), C18(H18), C23(H23), C20(H20),
 C22(H22), C14(H14), C13(H13), C10(H10), C21(H21), C11(H11), C15(H15), C17(H17),
  C16(H16), C12(H12)
;
_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
Ni1 Ni 0.65802(5) 0.76132(3) 0.19714(2) 0.03874(17) Uani 1 1 d . . . . .
O1 O 0.3126(3) 0.77745(15) 0.52596(14) 0.0446(6) Uani 1 1 d . . . . .
O3 O 0.5805(3) 0.70333(15) 0.29191(12) 0.0443(6) Uani 1 1 d . . . . .
O2 O 0.2345(3) 0.67934(15) 0.60241(12) 0.0441(6) Uani 1 1 d . . . . .
O5 O 0.7674(3) 0.65698(16) 0.16570(14) 0.0495(6) Uani 1 1 d . . . . .
N4 N 0.8600(3) 0.7911(2) 0.26214(16) 0.0453(7) Uani 1 1 d . . . . .
N5 N 0.5609(3) 0.86882(19) 0.23540(17) 0.0469(7) Uani 1 1 d . . . . .
O4 O 0.5789(4) 0.57709(17) 0.25144(17) 0.0772(10) Uani 1 1 d . . . . .
N6 N 0.4499(3) 0.73194(18) 0.13331(18) 0.0447(7) Uani 1 1 d . . . . .
C4 C 0.4210(3) 0.6649(2) 0.42093(18) 0.0369(7) Uani 1 1 d . . . . .
H4 H 0.448694 0.718147 0.413917 0.044 Uiso 1 1 calc R . . . .
C7 C 0.2933(3) 0.7060(2) 0.54174(17) 0.0351(7) Uani 1 1 d . . . . .
C3 C 0.3391(3) 0.6439(2) 0.48472(17) 0.0346(7) Uani 1 1 d . . . . .
N1 N 0.2970(4) 0.42453(19) 0.4469(2) 0.0582(9) Uani 1 1 d . . . . .
C2 C 0.2978(3) 0.5643(2) 0.49469(19) 0.0393(7) Uani 1 1 d . . . . .
H2 H 0.243715 0.549245 0.537216 0.047 Uiso 1 1 calc R . . . .
C8 C 0.5484(4) 0.6301(2) 0.2977(2) 0.0443(8) Uani 1 1 d . . . . .
N2 N 0.2141(4) 0.4078(2) 0.4997(2) 0.0659(10) Uani 1 1 d . . . . .
C5 C 0.4618(4) 0.6072(2) 0.36757(17) 0.0379(7) Uani 1 1 d . . . . .
C1 C 0.3374(4) 0.5078(2) 0.44119(19) 0.0416(8) Uani 1 1 d . . . . .
C6 C 0.4188(4) 0.5286(2) 0.3778(2) 0.0436(8) Uani 1 1 d . . . . .
H6 H 0.444480 0.489594 0.342196 0.052 Uiso 1 1 calc R . . . .
C9 C 0.9273(4) 0.7371(2) 0.3089(2) 0.0523(10) Uani 1 1 d . . . . .
H9 H 0.882071 0.686874 0.312164 0.063 Uiso 1 1 calc R . . . .
C19 C 0.3178(4) 0.7371(2) 0.1668(3) 0.0551(10) Uani 1 1 d . . . . .
H19 H 0.319016 0.752253 0.218818 0.066 Uiso 1 1 calc R . . . .
C18 C 0.5185(4) 0.9272(2) 0.1854(3) 0.0584(10) Uani 1 1 d . . . . .
H18 H 0.526200 0.918053 0.132521 0.070 Uiso 1 1 calc R . . . .
C23 C 0.4452(4) 0.7094(3) 0.0590(2) 0.0608(11) Uani 1 1 d . . . . .
H23 H 0.535807 0.706060 0.034072 0.073 Uiso 1 1 calc R . . . .
C20 C 0.1796(4) 0.7212(3) 0.1290(3) 0.0621(11) Uani 1 1 d . . . . .
H20 H 0.090173 0.726944 0.154577 0.074 Uiso 1 1 calc R . . . .
C22 C 0.3118(5) 0.6909(4) 0.0176(3) 0.0806(15) Uani 1 1 d . . . . .
H22 H 0.313247 0.674457 -0.034015 0.097 Uiso 1 1 calc R . . . .
C14 C 0.5482(5) 0.8835(3) 0.3105(2) 0.0652(12) Uani 1 1 d . . . . .
H14 H 0.576721 0.843477 0.345935 0.078 Uiso 1 1 calc R . . . .
C13 C 0.9254(5) 0.8624(3) 0.2592(3) 0.0675(12) Uani 1 1 d . . . . .
H13 H 0.879556 0.901744 0.227657 0.081 Uiso 1 1 calc R . . . .
C10 C 1.0602(5) 0.7504(3) 0.3531(3) 0.0663(13) Uani 1 1 d . . . . .
H10 H 1.103331 0.710685 0.385055 0.080 Uiso 1 1 calc R . . . .
C21 C 0.1760(5) 0.6968(3) 0.0533(3) 0.0736(13) Uani 1 1 d . . . . .
H21 H 0.084669 0.684605 0.026434 0.088 Uiso 1 1 calc R . . . .
N3 N 0.1376(6) 0.3860(3) 0.5452(3) 0.1030(16) Uani 1 1 d . . . . .
C11 C 1.1264(5) 0.8251(4) 0.3478(3) 0.0840(16) Uani 1 1 d . . . . .
H11 H 1.216163 0.836668 0.376359 0.101 Uiso 1 1 calc R . . . .
C15 C 0.4958(6) 0.9538(4) 0.3383(3) 0.0898(17) Uani 1 1 d . . . . .
H15 H 0.487900 0.961286 0.391461 0.108 Uiso 1 1 calc R . . . .
C17 C 0.4644(5) 0.9994(3) 0.2087(4) 0.0783(14) Uani 1 1 d . . . . .
H17 H 0.434602 1.038168 0.172131 0.094 Uiso 1 1 calc R . . . .
C16 C 0.4544(7) 1.0142(3) 0.2864(4) 0.0981(19) Uani 1 1 d . . . . .
H16 H 0.420657 1.063538 0.303791 0.118 Uiso 1 1 calc R . . . .
C12 C 1.0597(5) 0.8809(3) 0.3011(3) 0.0878(17) Uani 1 1 d . . . . .
H12 H 1.103114 0.931424 0.296817 0.105 Uiso 1 1 calc R . . . .
O6A O 0.500000 0.500000 0.000000 0.32(2) Uiso 0.52(2) 2 d S T P A 1
O6B O 0.259(3) 0.4755(15) 0.0010(17) 0.35(2) Uiso 0.48(2) 1 d . . . A 2


_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
Ni1 O3 2.046(2) . ?
Ni1 O2 2.053(2) 4_675 ?
Ni1 O5 2.075(3) . ?
Ni1 N4 2.112(3) . ?
Ni1 N5 2.107(3) . ?
Ni1 N6 2.145(3) . ?
O1 C7 1.235(4) . ?
O3 C8 1.257(4) . ?
O2 C7 1.272(4) . ?
N4 C9 1.327(5) . ?
N4 C13 1.322(5) . ?
N5 C18 1.339(5) . ?
N5 C14 1.327(5) . ?
O4 C8 1.229(4) . ?
N6 C19 1.332(5) . ?
N6 C23 1.332(5) . ?
C4 H4 0.9300 . ?
C4 C3 1.392(4) . ?
C4 C5 1.391(4) . ?
C7 C3 1.497(4) . ?
C3 C2 1.389(5) . ?
N1 N2 1.230(5) . ?
N1 C1 1.437(5) . ?
C2 H2 0.9300 . ?
C2 C1 1.375(5) . ?
C8 C5 1.510(4) . ?
N2 N3 1.123(5) . ?
C5 C6 1.377(5) . ?
C1 C6 1.383(5) . ?
C6 H6 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.380(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.378(6) . ?
C18 H18 0.9300 . ?
C18 C17 1.362(6) . ?
C23 H23 0.9300 . ?
C23 C22 1.379(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.364(6) . ?
C22 H22 0.9300 . ?
C22 C21 1.380(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.357(7) . ?
C13 H13 0.9300 . ?
C13 C12 1.388(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.379(6) . ?
C21 H21 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.345(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.381(8) . ?
C17 H17 0.9300 . ?
C17 C16 1.369(8) . ?
C16 H16 0.9300 . ?
C12 H12 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
O3 Ni1 O2 179.35(10) . 4_675 ?
O3 Ni1 O5 89.61(10) . . ?
O3 Ni1 N4 89.86(10) . . ?
O3 Ni1 N5 89.57(11) . . ?
O3 Ni1 N6 89.23(11) . . ?
O2 Ni1 O5 91.05(10) 4_675 . ?
O2 Ni1 N4 90.19(10) 4_675 . ?
O2 Ni1 N5 89.78(11) 4_675 . ?
O2 Ni1 N6 90.71(11) 4_675 . ?
O5 Ni1 N4 86.79(11) . . ?
O5 Ni1 N5 175.58(10) . . ?
O5 Ni1 N6 94.18(11) . . ?
N4 Ni1 N6 178.67(11) . . ?
N5 Ni1 N4 88.87(12) . . ?
N5 Ni1 N6 90.15(11) . . ?
C8 O3 Ni1 127.4(2) . . ?
C7 O2 Ni1 130.6(2) . 4_576 ?
C9 N4 Ni1 120.0(3) . . ?
C13 N4 Ni1 123.3(2) . . ?
C13 N4 C9 116.8(3) . . ?
C18 N5 Ni1 121.4(3) . . ?
C14 N5 Ni1 121.3(3) . . ?
C14 N5 C18 117.2(4) . . ?
C19 N6 Ni1 120.6(3) . . ?
C23 N6 Ni1 122.5(2) . . ?
C23 N6 C19 116.9(3) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C5 C4 C3 120.8(3) . . ?
O1 C7 O2 125.8(3) . . ?
O1 C7 C3 118.5(3) . . ?
O2 C7 C3 115.7(3) . . ?
C4 C3 C7 120.9(3) . . ?
C2 C3 C4 119.2(3) . . ?
C2 C3 C7 119.8(3) . . ?
N2 N1 C1 115.4(3) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 C3 119.5(3) . . ?
C1 C2 H2 120.2 . . ?
O3 C8 C5 115.8(3) . . ?
O4 C8 O3 126.0(3) . . ?
O4 C8 C5 118.2(3) . . ?
N3 N2 N1 173.9(5) . . ?
C4 C5 C8 120.8(3) . . ?
C6 C5 C4 119.3(3) . . ?
C6 C5 C8 119.8(3) . . ?
C2 C1 N1 122.8(3) . . ?
C2 C1 C6 121.3(3) . . ?
C6 C1 N1 115.9(3) . . ?
C5 C6 C1 119.9(3) . . ?
C5 C6 H6 120.1 . . ?
C1 C6 H6 120.1 . . ?
N4 C9 H9 117.8 . . ?
N4 C9 C10 124.3(4) . . ?
C10 C9 H9 117.8 . . ?
N6 C19 H19 118.1 . . ?
N6 C19 C20 123.8(4) . . ?
C20 C19 H19 118.1 . . ?
N5 C18 H18 118.6 . . ?
N5 C18 C17 122.9(4) . . ?
C17 C18 H18 118.6 . . ?
N6 C23 H23 118.6 . . ?
N6 C23 C22 122.8(4) . . ?
C22 C23 H23 118.6 . . ?
C19 C20 H20 120.6 . . ?
C21 C20 C19 118.9(4) . . ?
C21 C20 H20 120.6 . . ?
C23 C22 H22 120.3 . . ?
C23 C22 C21 119.4(4) . . ?
C21 C22 H22 120.3 . . ?
N5 C14 H14 118.2 . . ?
N5 C14 C15 123.5(5) . . ?
C15 C14 H14 118.2 . . ?
N4 C13 H13 118.6 . . ?
N4 C13 C12 122.8(4) . . ?
C12 C13 H13 118.6 . . ?
C9 C10 H10 121.3 . . ?
C11 C10 C9 117.4(4) . . ?
C11 C10 H10 121.3 . . ?
C20 C21 C22 118.2(4) . . ?
C20 C21 H21 120.9 . . ?
C22 C21 H21 120.9 . . ?
C10 C11 H11 120.3 . . ?
C12 C11 C10 119.3(4) . . ?
C12 C11 H11 120.3 . . ?
C14 C15 H15 120.6 . . ?
C14 C15 C16 118.9(5) . . ?
C16 C15 H15 120.6 . . ?
C18 C17 H17 120.4 . . ?
C18 C17 C16 119.3(5) . . ?
C16 C17 H17 120.4 . . ?
C15 C16 H16 120.9 . . ?
C17 C16 C15 118.2(5) . . ?
C17 C16 H16 120.9 . . ?
C13 C12 H12 120.3 . . ?
C11 C12 C13 119.4(4) . . ?
C11 C12 H12 120.3 . . ?

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
C18 H18 O2 0.93 2.53 3.022(5) 113.5 4_675
C23 H23 O1 0.93 2.47 3.330(5) 153.8 4_675
C14 H14 O3 0.93 2.51 3.035(5) 115.6 .

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
Ni1 O3 C8 O4 11.7(6) . . . . ?
Ni1 O3 C8 C5 -167.1(2) . . . . ?
Ni1 O2 C7 O1 -2.6(5) 4_576 . . . ?
Ni1 O2 C7 C3 178.75(19) 4_576 . . . ?
Ni1 N4 C9 C10 179.3(3) . . . . ?
Ni1 N4 C13 C12 -178.8(4) . . . . ?
Ni1 N5 C18 C17 -175.7(3) . . . . ?
Ni1 N5 C14 C15 175.5(4) . . . . ?
Ni1 N6 C19 C20 178.3(3) . . . . ?
Ni1 N6 C23 C22 -179.6(4) . . . . ?
O1 C7 C3 C4 9.1(4) . . . . ?
O1 C7 C3 C2 -170.0(3) . . . . ?
O3 C8 C5 C4 0.4(5) . . . . ?
O3 C8 C5 C6 178.6(3) . . . . ?
O2 C7 C3 C4 -172.2(3) . . . . ?
O2 C7 C3 C2 8.7(4) . . . . ?
N4 C9 C10 C11 0.0(7) . . . . ?
N4 C13 C12 C11 -1.0(9) . . . . ?
N5 C18 C17 C16 1.0(7) . . . . ?
N5 C14 C15 C16 -0.6(8) . . . . ?
O4 C8 C5 C4 -178.5(3) . . . . ?
O4 C8 C5 C6 -0.3(5) . . . . ?
N6 C19 C20 C21 1.7(7) . . . . ?
N6 C23 C22 C21 1.1(8) . . . . ?
C4 C3 C2 C1 -0.5(5) . . . . ?
C4 C5 C6 C1 -0.7(5) . . . . ?
C7 C3 C2 C1 178.6(3) . . . . ?
C3 C4 C5 C8 179.0(3) . . . . ?
C3 C4 C5 C6 0.8(5) . . . . ?
C3 C2 C1 N1 -179.1(3) . . . . ?
C3 C2 C1 C6 0.5(5) . . . . ?
N1 C1 C6 C5 179.7(3) . . . . ?
C2 C1 C6 C5 0.1(5) . . . . ?
C8 C5 C6 C1 -179.0(3) . . . . ?
N2 N1 C1 C2 5.4(5) . . . . ?
N2 N1 C1 C6 -174.2(3) . . . . ?
C5 C4 C3 C7 -179.3(3) . . . . ?
C5 C4 C3 C2 -0.1(5) . . . . ?
C9 N4 C13 C12 1.3(7) . . . . ?
C9 C10 C11 C12 0.3(8) . . . . ?
C19 N6 C23 C22 -0.8(7) . . . . ?
C19 C20 C21 C22 -1.3(7) . . . . ?
C18 N5 C14 C15 -0.3(6) . . . . ?
C18 C17 C16 C15 -1.9(8) . . . . ?
C23 N6 C19 C20 -0.6(6) . . . . ?
C23 C22 C21 C20 0.0(8) . . . . ?
C14 N5 C18 C17 0.2(6) . . . . ?
C14 C15 C16 C17 1.7(8) . . . . ?
C13 N4 C9 C10 -0.8(6) . . . . ?
C10 C11 C12 C13 0.2(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
