# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 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 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_L2_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2107880'
loop_
_audit_author_name
_audit_author_address
'Sanjay Adhikari'
;Shiv Nadar University
India
;
_audit_update_record             
;
2021-09-06 deposited with the CCDC.	2022-02-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H18 N4 O2'
_chemical_formula_sum            'C22 H18 N4 O2'
_chemical_formula_weight         384.43

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'
O O 0.0106 0.0060 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.835(6)
_cell_length_b                   7.929(5)
_cell_length_c                   15.763(11)
_cell_angle_alpha                100.17(2)
_cell_angle_beta                 92.23(3)
_cell_angle_gamma                98.55(3)
_cell_volume                     951.0(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    3433
_cell_measurement_theta_min      2.80
_cell_measurement_theta_max      25.77

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_F_000             404.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    0.088
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7052
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker PHOTON100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29657
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.631
_diffrn_reflns_theta_max         25.174
_diffrn_reflns_theta_full        25.174
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             3422
_reflns_number_gt                2619
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0302P)²+0.3629P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_ext_reflns_number_totalnction_coef 0.034(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3422
_refine_ls_number_parameters     265
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0380
_refine_ls_wR_factor_ref         0.0962
_refine_ls_wR_factor_gt          0.0837
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_restrained_S_all      0.983
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
O4 O 0.40197(16) 0.50895(19) 0.30426(8) 0.0689(4) Uani 1 1 d . . . . .
O3 O 0.07014(19) 0.79799(17) 0.25365(8) 0.0686(4) Uani 1 1 d . . . . .
N7 N 0.27389(18) 0.65929(18) 0.41225(8) 0.0510(4) Uani 1 1 d . . . . .
H7 H 0.175455 0.687340 0.426206 0.061 Uiso 1 1 calc R U . . .
N6 N 0.19925(17) 0.86009(18) 0.55360(9) 0.0499(4) Uani 1 1 d . . . . .
N8 N 0.1521(2) 0.61288(18) 0.14344(8) 0.0560(4) Uani 1 1 d . . . . .
H8 H 0.161580 0.505556 0.126923 0.067 Uiso 1 1 calc R U . . .
N9 N 0.2585(2) 0.46260(18) -0.00364(9) 0.0576(4) Uani 1 1 d . . . . .
C7 C 0.3667(2) 0.8310(2) 0.55035(10) 0.0421(4) Uani 1 1 d . . . . .
C9 C 0.2734(2) 0.5589(2) 0.33368(10) 0.0485(4) Uani 1 1 d . . . . .
C8 C 0.4113(2) 0.7246(2) 0.47444(10) 0.0435(4) Uani 1 1 d . . . . .
C1 C 0.5779(2) 0.6933(2) 0.46739(11) 0.0515(4) Uani 1 1 d . . . . .
H1 H 0.607520 0.622960 0.418234 0.062 Uiso 1 1 calc R U . . .
C13 C 0.1023(2) 0.6548(2) 0.22432(10) 0.0483(4) Uani 1 1 d . . . . .
C19 C 0.2524(2) 0.6355(2) 0.00484(10) 0.0450(4) Uani 1 1 d . . . . .
C10 C 0.0968(2) 0.5132(2) 0.28027(10) 0.0496(4) Uani 1 1 d . . . . .
C30 C 0.1906(2) 0.7196(2) 0.08241(10) 0.0471(4) Uani 1 1 d . . . . .
C2 C 0.7038(2) 0.7678(2) 0.53477(12) 0.0577(5) Uani 1 1 d . . . . .
H2 H 0.816936 0.746959 0.529123 0.069 Uiso 1 1 calc R U . . .
C4 C 0.4946(2) 0.9031(2) 0.61744(10) 0.0470(4) Uani 1 1 d . . . . .
C18 C 0.3055(2) 0.7325(2) -0.05898(10) 0.0494(4) Uani 1 1 d . . . . .
C3 C 0.6649(2) 0.8694(2) 0.60782(12) 0.0568(5) Uani 1 1 d . . . . .
H3 H 0.750713 0.916787 0.651528 0.068 Uiso 1 1 calc R U . . .
C6 C 0.1606(2) 0.9616(2) 0.62324(12) 0.0572(5) Uani 1 1 d . . . . .
H6 H 0.047676 0.984485 0.625864 0.069 Uiso 1 1 calc R U . . .
C20 C 0.3724(2) 0.6435(2) -0.13266(11) 0.0584(5) Uani 1 1 d . . . . .
H20 H 0.412269 0.702701 -0.175747 0.070 Uiso 1 1 calc R U . . .
C29 C 0.3786(3) 0.4727(3) -0.14050(11) 0.0647(5) Uani 1 1 d . . . . .
H29 H 0.421981 0.412615 -0.188927 0.078 Uiso 1 1 calc R U . . .
C00M C 0.2778(2) 1.0374(2) 0.69362(12) 0.0623(5) Uani 1 1 d . . . . .
H00M H 0.242582 1.106873 0.741548 0.075 Uiso 1 1 calc R U . . .
C15 C 0.1761(3) 0.8915(2) 0.09256(12) 0.0604(5) Uani 1 1 d . . . . .
H15 H 0.134045 0.946566 0.142691 0.073 Uiso 1 1 calc R U . . .
C5 C 0.4437(2) 1.0079(2) 0.69077(11) 0.0592(5) Uani 1 1 d . . . . .
H5 H 0.523416 1.056544 0.737047 0.071 Uiso 1 1 calc R U . . .
C12 C 0.0861(3) 0.3291(2) 0.22805(12) 0.0618(5) Uani 1 1 d . . . . .
H12A H -0.009799 0.305936 0.185641 0.093 Uiso 1 1 calc R U . . .
H12B H 0.070057 0.246844 0.266163 0.093 Uiso 1 1 calc R U . . .
H12C H 0.191278 0.319129 0.199653 0.093 Uiso 1 1 calc R U . . .
C22 C 0.3187(3) 0.3875(2) -0.07460(12) 0.0682(6) Uani 1 1 d . . . . .
H22 H 0.321828 0.269111 -0.081517 0.082 Uiso 1 1 calc R U . . .
C11 C -0.0589(2) 0.5225(3) 0.33600(11) 0.0640(5) Uani 1 1 d . . . . .
H11A H -0.163736 0.479041 0.300298 0.096 Uiso 1 1 calc R U . . .
H11B H -0.060054 0.640856 0.362772 0.096 Uiso 1 1 calc R U . . .
H11C H -0.050346 0.453501 0.379805 0.096 Uiso 1 1 calc R U . . .
C16 C 0.2250(3) 0.9853(2) 0.02716(13) 0.0716(6) Uani 1 1 d . . . . .
H16 H 0.212887 1.101751 0.034167 0.086 Uiso 1 1 calc R U . . .
C17 C 0.2895(3) 0.9086(2) -0.04613(13) 0.0677(5) Uani 1 1 d . . . . .
H17 H 0.323315 0.973544 -0.088018 0.081 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
O4 C9 1.215(2) . ?
O3 C13 1.214(2) . ?
N7 C9 1.348(2) . ?
N7 C8 1.400(2) . ?
N7 H7 0.8600 . ?
N6 C6 1.316(2) . ?
N6 C7 1.366(2) . ?
N8 C13 1.347(2) . ?
N8 C30 1.402(2) . ?
N8 H8 0.8600 . ?
N9 C22 1.311(2) . ?
N9 C19 1.362(2) . ?
C7 C4 1.409(2) . ?
C7 C8 1.425(2) . ?
C9 C10 1.552(3) . ?
C8 C1 1.369(2) . ?
C1 C2 1.405(3) . ?
C1 H1 0.9300 . ?
C13 C10 1.542(2) . ?
C19 C18 1.410(2) . ?
C19 C30 1.424(2) . ?
C10 C11 1.533(2) . ?
C10 C12 1.533(3) . ?
C30 C15 1.367(3) . ?
C2 C3 1.357(3) . ?
C2 H2 0.9300 . ?
C4 C3 1.408(3) . ?
C4 C5 1.407(2) . ?
C18 C17 1.400(3) . ?
C18 C20 1.411(2) . ?
C3 H3 0.9300 . ?
C6 C00M 1.399(3) . ?
C6 H6 0.9300 . ?
C20 C29 1.346(3) . ?
C20 H20 0.9300 . ?
C29 C22 1.395(3) . ?
C29 H29 0.9300 . ?
C00M C5 1.355(3) . ?
C00M H00M 0.9300 . ?
C15 C16 1.406(3) . ?
C15 H15 0.9300 . ?
C5 H5 0.9300 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C22 H22 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C16 C17 1.360(3) . ?
C16 H16 0.9300 . ?
C17 H17 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
C9 N7 C8 129.45(15) . . ?
C9 N7 H7 115.3 . . ?
C8 N7 H7 115.3 . . ?
C6 N6 C7 116.83(15) . . ?
C13 N8 C30 129.14(15) . . ?
C13 N8 H8 115.4 . . ?
C30 N8 H8 115.4 . . ?
C22 N9 C19 116.90(15) . . ?
N6 C7 C4 122.99(15) . . ?
N6 C7 C8 117.42(14) . . ?
C4 C7 C8 119.57(15) . . ?
O4 C9 N7 123.36(17) . . ?
O4 C9 C10 120.88(15) . . ?
N7 C9 C10 115.74(14) . . ?
C1 C8 N7 125.55(15) . . ?
C1 C8 C7 119.77(15) . . ?
N7 C8 C7 114.67(14) . . ?
C8 C1 C2 119.71(16) . . ?
C8 C1 H1 120.1 . . ?
C2 C1 H1 120.1 . . ?
O3 C13 N8 122.53(16) . . ?
O3 C13 C10 121.08(15) . . ?
N8 C13 C10 116.32(15) . . ?
N9 C19 C18 122.90(15) . . ?
N9 C19 C30 117.54(14) . . ?
C18 C19 C30 119.57(15) . . ?
C11 C10 C12 109.68(15) . . ?
C11 C10 C13 108.41(15) . . ?
C12 C10 C13 113.94(14) . . ?
C11 C10 C9 113.41(14) . . ?
C12 C10 C9 107.53(15) . . ?
C13 C10 C9 103.87(14) . . ?
C15 C30 N8 125.76(15) . . ?
C15 C30 C19 119.69(15) . . ?
N8 C30 C19 114.54(15) . . ?
C3 C2 C1 121.78(17) . . ?
C3 C2 H2 119.1 . . ?
C1 C2 H2 119.1 . . ?
C7 C4 C3 119.20(15) . . ?
C7 C4 C5 117.22(16) . . ?
C3 C4 C5 123.58(16) . . ?
C17 C18 C20 124.07(16) . . ?
C17 C18 C19 119.06(16) . . ?
C20 C18 C19 116.87(16) . . ?
C2 C3 C4 119.96(17) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
N6 C6 C00M 124.40(17) . . ?
N6 C6 H6 117.8 . . ?
C00M C6 H6 117.8 . . ?
C29 C20 C18 119.90(17) . . ?
C29 C20 H20 120.0 . . ?
C18 C20 H20 120.0 . . ?
C20 C29 C22 118.74(17) . . ?
C20 C29 H29 120.6 . . ?
C22 C29 H29 120.6 . . ?
C5 C00M C6 118.87(17) . . ?
C5 C00M H00M 120.6 . . ?
C6 C00M H00M 120.6 . . ?
C30 C15 C16 119.98(17) . . ?
C30 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C00M C5 C4 119.67(17) . . ?
C00M C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N9 C22 C29 124.64(18) . . ?
N9 C22 H22 117.7 . . ?
C29 C22 H22 117.7 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C17 C16 C15 121.15(18) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C16 C17 C18 120.48(17) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?

_refine_diff_density_max         0.134
_refine_diff_density_min         -0.132
_refine_diff_density_rms         0.028

####################################################################### 
# 
# 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_l7_a
_database_code_depnum_ccdc_archive 'CCDC 2108322'
loop_
_audit_author_name
_audit_author_address
'Sanjay Adhikari'
;Shiv Nadar University
India
;
_audit_update_record             
;
2021-09-07 deposited with the CCDC.	2022-02-28 downloaded from the CCDC.
;
_audit_creation_date             2021-09-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H17 N5 O2'
_chemical_formula_sum            'C21 H17 N5 O2'
_chemical_formula_weight         371.40
_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                   8.2961(3)
_cell_length_b                   19.4180(8)
_cell_length_c                   11.7921(5)
_cell_angle_alpha                90
_cell_angle_beta                 109.1040(10)
_cell_angle_gamma                90
_cell_volume                     1795.01(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3433
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      25.77
_cell_measurement_theta_min      2.80
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_unetI/netI     0.0194
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            20692
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        23.553
_diffrn_reflns_theta_max         23.553
_diffrn_reflns_theta_min         2.098
_diffrn_ambient_temperature      297.39
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker PHOTON100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2201
_reflns_number_total             2672
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.111
_refine_diff_density_min         -0.122
_refine_diff_density_rms         0.027
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         2672
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0347
_refine_ls_restrained_S_all      1.071
_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)+(0.0445P)²+0.3717P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0888
_refine_ls_wR_factor_ref         0.0977
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N3(H3), N1(H1), C12(H12), C7(H7), C14(H14), C10(H10), C5(H5), C11(H11),
 C16(H16), C15(H15), C6(H6), C21(H21), C19(H19), C20(H20)
2.b Idealised Me refined as rotating group:
 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
O1 O 0.36528(15) 0.43905(6) 0.41436(10) 0.0555(3) Uani 1 1 d . . . . .
O2 O 0.86189(15) 0.37404(7) 0.53856(11) 0.0630(4) Uani 1 1 d . . . . .
N5 N 0.64414(17) 0.43710(7) 0.41556(11) 0.0480(3) Uani 1 1 d . . . . .
N3 N 0.60016(17) 0.36055(7) 0.55691(11) 0.0486(3) Uani 1 1 d . . . . .
H3 H 0.495571 0.373596 0.528038 0.058 Uiso 1 1 calc R . . . .
N4 N 0.36530(17) 0.33990(7) 0.66257(12) 0.0517(4) Uani 1 1 d . . . . .
N1 N 0.43483(19) 0.49487(7) 0.26865(12) 0.0576(4) Uani 1 1 d . . . . .
H1 H 0.518038 0.502542 0.241985 0.069 Uiso 1 1 calc R . . . .
N2 N 0.4380(2) 0.56509(7) 0.08119(13) 0.0605(4) Uani 1 1 d . . . . .
C1 C 0.4725(2) 0.45608(8) 0.36938(14) 0.0453(4) Uani 1 1 d . . . . .
C4 C 0.6397(2) 0.31194(8) 0.65052(14) 0.0471(4) Uani 1 1 d . . . . .
C9 C 0.5129(2) 0.30326(8) 0.70628(13) 0.0454(4) Uani 1 1 d . . . . .
C3 C 0.7108(2) 0.38842(8) 0.50851(14) 0.0457(4) Uani 1 1 d . . . . .
C13 C 0.2778(2) 0.52419(8) 0.20205(14) 0.0503(4) Uani 1 1 d . . . . .
C8 C 0.5425(2) 0.25648(8) 0.80348(14) 0.0513(4) Uani 1 1 d . . . . .
C18 C 0.2858(2) 0.56332(8) 0.10161(14) 0.0522(4) Uani 1 1 d . . . . .
C12 C 0.2486(2) 0.33084(10) 0.71436(17) 0.0609(5) Uani 1 1 d . . . . .
H12 H 0.146979 0.355219 0.684393 0.073 Uiso 1 1 calc R . . . .
C7 C 0.6953(3) 0.21847(10) 0.84092(17) 0.0651(5) Uani 1 1 d . . . . .
H7 H 0.716599 0.188016 0.905021 0.078 Uiso 1 1 calc R . . . .
C14 C 0.1272(2) 0.51828(9) 0.22408(16) 0.0593(5) Uani 1 1 d . . . . .
H14 H 0.121196 0.492246 0.288764 0.071 Uiso 1 1 calc R . . . .
C10 C 0.4136(3) 0.24991(9) 0.85601(16) 0.0611(5) Uani 1 1 d . . . . .
H10 H 0.428429 0.220409 0.920758 0.073 Uiso 1 1 calc R . . . .
C5 C 0.7854(2) 0.27329(9) 0.68844(17) 0.0626(5) Uani 1 1 d . . . . .
H5 H 0.867888 0.278039 0.651295 0.075 Uiso 1 1 calc R . . . .
C2 C 0.7718(2) 0.47263(11) 0.37524(18) 0.0684(5) Uani 1 1 d . . . . .
H2A H 0.755569 0.460600 0.293282 0.103 Uiso 1 1 calc GR . . . .
H2B H 0.884060 0.459036 0.424705 0.103 Uiso 1 1 calc GR . . . .
H2C H 0.759320 0.521510 0.381366 0.103 Uiso 1 1 calc GR . . . .
C17 C 0.1384(3) 0.59681(9) 0.02769(15) 0.0609(5) Uani 1 1 d . . . . .
C11 C 0.2679(3) 0.28674(10) 0.81186(17) 0.0650(5) Uani 1 1 d . . . . .
H11 H 0.181774 0.282806 0.845850 0.078 Uiso 1 1 calc R . . . .
C16 C -0.0145(3) 0.59010(10) 0.05398(18) 0.0715(6) Uani 1 1 d . . . . .
H16 H -0.112728 0.612149 0.006077 0.086 Uiso 1 1 calc R . . . .
C15 C -0.0195(3) 0.55172(10) 0.14861(18) 0.0689(5) Uani 1 1 d . . . . .
H15 H -0.121931 0.547325 0.164149 0.083 Uiso 1 1 calc R . . . .
C6 C 0.8107(3) 0.22628(10) 0.78370(19) 0.0716(6) Uani 1 1 d . . . . .
H6 H 0.909714 0.199914 0.807784 0.086 Uiso 1 1 calc R . . . .
C21 C 0.4448(3) 0.60056(10) -0.01255(17) 0.0731(6) Uani 1 1 d . . . . .
H21 H 0.547676 0.601946 -0.028082 0.088 Uiso 1 1 calc R . . . .
C19 C 0.1538(3) 0.63434(11) -0.06977(18) 0.0790(6) Uani 1 1 d . . . . .
H19 H 0.060310 0.657891 -0.120487 0.095 Uiso 1 1 calc R . . . .
C20 C 0.3055(3) 0.63618(11) -0.08978(18) 0.0829(7) Uani 1 1 d . . . . .
H20 H 0.316844 0.660905 -0.154286 0.100 Uiso 1 1 calc R . . . .


_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 C1 1.2211(19) . ?
O2 C3 1.2183(19) . ?
N5 C1 1.397(2) . ?
N5 C3 1.416(2) . ?
N5 C2 1.467(2) . ?
N3 H3 0.8600 . ?
N3 C4 1.4071(19) . ?
N3 C3 1.343(2) . ?
N4 C9 1.363(2) . ?
N4 C12 1.315(2) . ?
N1 H1 0.8600 . ?
N1 C1 1.354(2) . ?
N1 C13 1.403(2) . ?
N2 C18 1.362(2) . ?
N2 C21 1.319(2) . ?
C4 C9 1.422(2) . ?
C4 C5 1.368(2) . ?
C9 C8 1.419(2) . ?
C13 C18 1.427(2) . ?
C13 C14 1.361(2) . ?
C8 C7 1.407(2) . ?
C8 C10 1.406(2) . ?
C18 C17 1.407(3) . ?
C12 H12 0.9300 . ?
C12 C11 1.400(3) . ?
C7 H7 0.9300 . ?
C7 C6 1.348(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.409(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.353(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.409(3) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C17 C16 1.407(3) . ?
C17 C19 1.402(3) . ?
C11 H11 0.9300 . ?
C16 H16 0.9300 . ?
C16 C15 1.354(3) . ?
C15 H15 0.9300 . ?
C6 H6 0.9300 . ?
C21 H21 0.9300 . ?
C21 C20 1.398(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.354(3) . ?
C20 H20 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
C1 N5 C3 124.61(13) . . ?
C1 N5 C2 120.08(13) . . ?
C3 N5 C2 115.11(14) . . ?
C4 N3 H3 117.0 . . ?
C3 N3 H3 117.0 . . ?
C3 N3 C4 125.96(14) . . ?
C12 N4 C9 117.47(15) . . ?
C1 N1 H1 115.8 . . ?
C1 N1 C13 128.49(15) . . ?
C13 N1 H1 115.8 . . ?
C21 N2 C18 117.24(17) . . ?
O1 C1 N5 123.62(14) . . ?
O1 C1 N1 122.67(15) . . ?
N1 C1 N5 113.71(15) . . ?
N3 C4 C9 115.11(14) . . ?
C5 C4 N3 125.38(16) . . ?
C5 C4 C9 119.50(15) . . ?
N4 C9 C4 118.19(14) . . ?
N4 C9 C8 122.44(15) . . ?
C8 C9 C4 119.36(15) . . ?
O2 C3 N5 118.83(15) . . ?
O2 C3 N3 124.42(15) . . ?
N3 C3 N5 116.75(14) . . ?
N1 C13 C18 113.19(16) . . ?
C14 C13 N1 126.94(15) . . ?
C14 C13 C18 119.87(16) . . ?
C7 C8 C9 119.31(16) . . ?
C10 C8 C9 117.25(16) . . ?
C10 C8 C7 123.43(16) . . ?
N2 C18 C13 117.26(15) . . ?
N2 C18 C17 123.17(16) . . ?
C17 C18 C13 119.55(18) . . ?
N4 C12 H12 118.0 . . ?
N4 C12 C11 124.03(17) . . ?
C11 C12 H12 118.0 . . ?
C8 C7 H7 120.1 . . ?
C6 C7 C8 119.88(17) . . ?
C6 C7 H7 120.1 . . ?
C13 C14 H14 120.1 . . ?
C13 C14 C15 119.83(18) . . ?
C15 C14 H14 120.1 . . ?
C8 C10 H10 120.2 . . ?
C11 C10 C8 119.66(17) . . ?
C11 C10 H10 120.2 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.09(18) . . ?
C6 C5 H5 120.0 . . ?
N5 C2 H2A 109.5 . . ?
N5 C2 H2B 109.5 . . ?
N5 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C16 C17 C18 118.95(17) . . ?
C19 C17 C18 117.0(2) . . ?
C19 C17 C16 124.04(19) . . ?
C12 C11 H11 120.4 . . ?
C10 C11 C12 119.13(18) . . ?
C10 C11 H11 120.4 . . ?
C17 C16 H16 119.8 . . ?
C15 C16 C17 120.37(18) . . ?
C15 C16 H16 119.8 . . ?
C14 C15 H15 119.3 . . ?
C16 C15 C14 121.4(2) . . ?
C16 C15 H15 119.3 . . ?
C7 C6 C5 121.80(18) . . ?
C7 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
N2 C21 H21 118.3 . . ?
N2 C21 C20 123.5(2) . . ?
C20 C21 H21 118.3 . . ?
C17 C19 H19 120.1 . . ?
C20 C19 C17 119.7(2) . . ?
C20 C19 H19 120.1 . . ?
C21 C20 H20 120.3 . . ?
C19 C20 C21 119.4(2) . . ?
C19 C20 H20 120.3 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_sa-2
_database_code_depnum_ccdc_archive 'CCDC 2108324'
loop_
_audit_author_name
_audit_author_address
'Sanjay Adhikari'
;Shiv Nadar University
India
;
_audit_update_record             
;
2021-09-07 deposited with the CCDC.	2022-02-28 downloaded from the CCDC.
;
_audit_creation_date             2021-09-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H15 N5 Ni O2'
_chemical_formula_sum            'C21 H15 N5 Ni O2'
_chemical_formula_weight         428.09
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.0529(19)
_cell_length_b                   10.359(3)
_cell_length_c                   11.497(3)
_cell_angle_alpha                96.460(14)
_cell_angle_beta                 109.436(10)
_cell_angle_gamma                103.717(10)
_cell_volume                     859.2(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9823
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      25.77
_cell_measurement_theta_min      2.80
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.160
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6680
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.195
_exptl_crystal_size_mid          0.128
_exptl_crystal_size_min          0.096
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            33649
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.410
_diffrn_reflns_theta_min         1.921
_diffrn_ambient_temperature      298.89
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker PHOTON100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4641
_reflns_number_total             5637
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.289
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         5637
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0322
_refine_ls_restrained_S_all      1.064
_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)+(0.0346P)²+0.2391P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0760
_refine_ls_wR_factor_ref         0.0832
_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:
 C20(H20), C12(H12), C19(H19), C13(H13), C14(H14), C5(H5), C15(H15), C18(H18),
 C11(H11), C10(H10), C7(H7), C6(H6)
2.b Idealised Me refined as rotating group:
 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
Ni1 Ni 0.72132(3) 0.40975(2) 0.34208(2) 0.02986(6) Uani 1 1 d . . . . .
N3 N 0.66196(18) 0.38239(13) 0.16872(12) 0.0335(3) Uani 1 1 d . . . . .
O1 O 1.01890(19) 0.77240(13) 0.32423(13) 0.0533(3) Uani 1 1 d . . . . .
N1 N 0.82615(18) 0.59577(12) 0.36343(12) 0.0332(3) Uani 1 1 d . . . . .
N2 N 0.72153(17) 0.45347(13) 0.50896(12) 0.0329(3) Uani 1 1 d . . . . .
N4 N 0.63178(18) 0.21594(13) 0.31139(13) 0.0343(3) Uani 1 1 d . . . . .
O2 O 0.6885(2) 0.43417(16) -0.01371(12) 0.0585(4) Uani 1 1 d . . . . .
N5 N 0.86970(19) 0.58528(14) 0.16910(13) 0.0372(3) Uani 1 1 d . . . . .
C17 C 0.7854(2) 0.59171(16) 0.55673(14) 0.0324(3) Uani 1 1 d . . . . .
C21 C 0.8404(2) 0.67267(15) 0.47654(14) 0.0336(3) Uani 1 1 d . . . . .
C4 C 0.5259(2) 0.25780(15) 0.10638(15) 0.0350(3) Uani 1 1 d . . . . .
C3 C 0.7312(2) 0.46253(17) 0.10089(15) 0.0372(3) Uani 1 1 d . . . . .
C9 C 0.5170(2) 0.16511(15) 0.18741(15) 0.0357(3) Uani 1 1 d . . . . .
C1 C 0.9091(2) 0.65738(16) 0.28983(15) 0.0355(3) Uani 1 1 d . . . . .
C20 C 0.8862(2) 0.81247(17) 0.51516(18) 0.0435(4) Uani 1 1 d . . . . .
H20 H 0.917381 0.868513 0.463246 0.052 Uiso 1 1 calc R . . . .
C12 C 0.6548(2) 0.12906(17) 0.38851(18) 0.0420(4) Uani 1 1 d . . . . .
H12 H 0.739731 0.160955 0.470850 0.050 Uiso 1 1 calc R . . . .
C16 C 0.7827(2) 0.64990(18) 0.67321(15) 0.0397(4) Uani 1 1 d . . . . .
C19 C 0.8862(3) 0.87077(19) 0.6318(2) 0.0517(5) Uani 1 1 d . . . . .
H19 H 0.918882 0.964878 0.655722 0.062 Uiso 1 1 calc R . . . .
C8 C 0.4038(2) 0.02902(17) 0.14331(19) 0.0467(4) Uani 1 1 d . . . . .
C13 C 0.6474(3) 0.37523(19) 0.57336(16) 0.0418(4) Uani 1 1 d . . . . .
H13 H 0.597499 0.282437 0.539691 0.050 Uiso 1 1 calc R . . . .
C14 C 0.6405(3) 0.4253(2) 0.68943(17) 0.0471(4) Uani 1 1 d . . . . .
H14 H 0.588460 0.366192 0.731501 0.056 Uiso 1 1 calc R . . . .
C5 C 0.4057(2) 0.21516(19) -0.01775(17) 0.0454(4) Uani 1 1 d . . . . .
H5 H 0.405797 0.273607 -0.073498 0.055 Uiso 1 1 calc R . . . .
C15 C 0.7104(3) 0.5610(2) 0.74053(16) 0.0469(4) Uani 1 1 d . . . . .
H15 H 0.710468 0.594739 0.819002 0.056 Uiso 1 1 calc R . . . .
C18 C 0.8396(3) 0.7932(2) 0.71085(18) 0.0505(5) Uani 1 1 d . . . . .
H18 H 0.845058 0.834167 0.788829 0.061 Uiso 1 1 calc R . . . .
C11 C 0.5543(3) -0.00918(19) 0.3488(2) 0.0547(5) Uani 1 1 d . . . . .
H11 H 0.574834 -0.067704 0.404236 0.066 Uiso 1 1 calc R . . . .
C10 C 0.4266(3) -0.05778(19) 0.2293(2) 0.0587(5) Uani 1 1 d . . . . .
H10 H 0.354756 -0.148111 0.204670 0.070 Uiso 1 1 calc R . . . .
C2 C 0.9698(3) 0.6552(2) 0.09712(18) 0.0468(4) Uani 1 1 d . . . . .
H2A H 0.950981 0.592864 0.022317 0.070 Uiso 1 1 calc GR . . . .
H2B H 1.098872 0.688164 0.148023 0.070 Uiso 1 1 calc GR . . . .
H2C H 0.924842 0.730241 0.074014 0.070 Uiso 1 1 calc GR . . . .
C7 C 0.2820(3) -0.0102(2) 0.0155(2) 0.0585(6) Uani 1 1 d . . . . .
H7 H 0.202754 -0.098139 -0.016664 0.070 Uiso 1 1 calc R . . . .
C6 C 0.2823(3) 0.0819(2) -0.0598(2) 0.0575(5) Uani 1 1 d . . . . .
H6 H 0.197812 0.056335 -0.142514 0.069 Uiso 1 1 calc R . . . .


_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 N3 1.8591(14) . ?
Ni1 N1 1.8628(13) . ?
Ni1 N2 1.9206(14) . ?
Ni1 N4 1.9131(14) . ?
N3 C4 1.4066(19) . ?
N3 C3 1.351(2) . ?
O1 C1 1.2326(19) . ?
N1 C21 1.401(2) . ?
N1 C1 1.366(2) . ?
N2 C17 1.379(2) . ?
N2 C13 1.327(2) . ?
N4 C9 1.374(2) . ?
N4 C12 1.334(2) . ?
O2 C3 1.226(2) . ?
N5 C3 1.413(2) . ?
N5 C1 1.395(2) . ?
N5 C2 1.470(2) . ?
C17 C21 1.421(2) . ?
C17 C16 1.415(2) . ?
C21 C20 1.387(2) . ?
C4 C9 1.417(2) . ?
C4 C5 1.380(2) . ?
C9 C8 1.413(2) . ?
C20 H20 0.9300 . ?
C20 C19 1.408(3) . ?
C12 H12 0.9300 . ?
C12 C11 1.404(2) . ?
C16 C15 1.411(3) . ?
C16 C18 1.415(3) . ?
C19 H19 0.9300 . ?
C19 C18 1.364(3) . ?
C8 C10 1.406(3) . ?
C8 C7 1.416(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.400(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.363(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.417(3) . ?
C15 H15 0.9300 . ?
C18 H18 0.9300 . ?
C11 H11 0.9300 . ?
C11 C10 1.363(3) . ?
C10 H10 0.9300 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C7 H7 0.9300 . ?
C7 C6 1.358(3) . ?
C6 H6 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
N3 Ni1 N1 92.07(6) . . ?
N3 Ni1 N2 164.05(6) . . ?
N3 Ni1 N4 84.43(6) . . ?
N1 Ni1 N2 85.41(6) . . ?
N1 Ni1 N4 173.76(6) . . ?
N4 Ni1 N2 99.35(6) . . ?
C4 N3 Ni1 111.19(11) . . ?
C3 N3 Ni1 129.32(11) . . ?
C3 N3 C4 119.49(13) . . ?
C21 N1 Ni1 113.98(11) . . ?
C1 N1 Ni1 126.18(11) . . ?
C1 N1 C21 119.20(13) . . ?
C17 N2 Ni1 111.75(10) . . ?
C13 N2 Ni1 129.91(12) . . ?
C13 N2 C17 117.53(14) . . ?
C9 N4 Ni1 110.10(11) . . ?
C12 N4 Ni1 131.58(12) . . ?
C12 N4 C9 118.23(14) . . ?
C3 N5 C2 115.29(14) . . ?
C1 N5 C3 128.86(14) . . ?
C1 N5 C2 115.33(14) . . ?
N2 C17 C21 115.48(13) . . ?
N2 C17 C16 122.32(15) . . ?
C16 C17 C21 122.01(15) . . ?
N1 C21 C17 113.17(13) . . ?
C20 C21 N1 129.50(16) . . ?
C20 C21 C17 117.14(15) . . ?
N3 C4 C9 112.38(13) . . ?
C5 C4 N3 130.02(16) . . ?
C5 C4 C9 117.60(15) . . ?
N3 C3 N5 116.80(13) . . ?
O2 C3 N3 125.04(16) . . ?
O2 C3 N5 118.09(15) . . ?
N4 C9 C4 114.98(13) . . ?
N4 C9 C8 122.40(16) . . ?
C8 C9 C4 122.57(16) . . ?
O1 C1 N1 123.93(15) . . ?
O1 C1 N5 117.88(15) . . ?
N1 C1 N5 118.19(13) . . ?
C21 C20 H20 119.5 . . ?
C21 C20 C19 120.94(18) . . ?
C19 C20 H20 119.5 . . ?
N4 C12 H12 119.1 . . ?
N4 C12 C11 121.84(17) . . ?
C11 C12 H12 119.1 . . ?
C17 C16 C18 118.43(17) . . ?
C15 C16 C17 117.56(16) . . ?
C15 C16 C18 123.83(16) . . ?
C20 C19 H19 119.1 . . ?
C18 C19 C20 121.89(17) . . ?
C18 C19 H19 119.1 . . ?
C9 C8 C7 117.67(18) . . ?
C10 C8 C9 116.99(17) . . ?
C10 C8 C7 125.29(17) . . ?
N2 C13 H13 118.3 . . ?
N2 C13 C14 123.32(17) . . ?
C14 C13 H13 118.3 . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.76(17) . . ?
C15 C14 H14 120.1 . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.65(19) . . ?
C6 C5 H5 120.2 . . ?
C16 C15 H15 120.3 . . ?
C14 C15 C16 119.36(16) . . ?
C14 C15 H15 120.3 . . ?
C16 C18 H18 120.3 . . ?
C19 C18 C16 119.46(16) . . ?
C19 C18 H18 120.3 . . ?
C12 C11 H11 119.9 . . ?
C10 C11 C12 120.13(19) . . ?
C10 C11 H11 119.9 . . ?
C8 C10 H10 120.1 . . ?
C11 C10 C8 119.82(17) . . ?
C11 C10 H10 120.1 . . ?
N5 C2 H2A 109.5 . . ?
N5 C2 H2B 109.5 . . ?
N5 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C8 C7 H7 120.4 . . ?
C6 C7 C8 119.29(17) . . ?
C6 C7 H7 120.4 . . ?
C5 C6 H6 118.6 . . ?
C7 C6 C5 122.86(18) . . ?
C7 C6 H6 118.6 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_sa-1
_database_code_depnum_ccdc_archive 'CCDC 2108323'
loop_
_audit_author_name
_audit_author_address
'Sanjay Adhikari'
;Shiv Nadar University
India
;
_audit_update_record             
;
2021-09-07 deposited with the CCDC.	2022-02-28 downloaded from the CCDC.
;
_audit_creation_date             2021-09-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H18 N4 Ni O2'
_chemical_formula_sum            'C23 H18 N4 Ni O2'
_chemical_formula_weight         441.12
_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/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                   10.456(3)
_cell_length_b                   14.261(3)
_cell_length_c                   13.237(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.232(9)
_cell_angle_gamma                90
_cell_volume                     1953.5(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9883
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.77
_cell_measurement_theta_min      2.80
_shelx_estimated_absorpt_T_max   0.941
_shelx_estimated_absorpt_T_min   0.799
_exptl_absorpt_coefficient_mu    1.022
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6791
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            29713
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.702
_diffrn_reflns_theta_min         2.432
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker PHOTON100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3965
_reflns_number_total             5029
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.301
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         5029
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0319
_refine_ls_restrained_S_all      1.048
_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)+(0.0300P)²+0.8744P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0725
_refine_ls_wR_factor_ref         0.0839
_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:
 C17(H17), C14(H14), C13(H13), C22(H22), C15(H15), C7(H7), C16(H16), C20(H20),
 C12(H12), C9(H9), C8(H8), C21(H21)
2.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C3(H3A,H3B,H3C)
;
_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
Ni1 Ni 0.41402(2) 0.34207(2) 0.63662(2) 0.03423(8) Uani 1 1 d . . . . .
N4 N 0.42799(14) 0.47505(10) 0.61792(11) 0.0369(3) Uani 1 1 d . . . . .
N1 N 0.42362(13) 0.21156(10) 0.61909(12) 0.0368(3) Uani 1 1 d . . . . .
N3 N 0.25614(14) 0.35313(10) 0.54940(12) 0.0382(3) Uani 1 1 d . . . . .
N2 N 0.56633(14) 0.32373(11) 0.73278(12) 0.0379(3) Uani 1 1 d . . . . .
O1 O 0.34215(16) 0.06770(11) 0.57001(17) 0.0736(5) Uani 1 1 d . . . . .
O2 O 0.09016(16) 0.28568(12) 0.44414(14) 0.0718(5) Uani 1 1 d . . . . .
C18 C 0.75349(18) 0.21996(14) 0.75871(16) 0.0439(4) Uani 1 1 d . . . . .
C19 C 0.62690(17) 0.24187(13) 0.71225(14) 0.0368(4) Uani 1 1 d . . . . .
C11 C 0.32625(18) 0.51001(13) 0.55084(14) 0.0379(4) Uani 1 1 d . . . . .
C23 C 0.55194(17) 0.17991(13) 0.64451(14) 0.0365(4) Uani 1 1 d . . . . .
C6 C 0.23193(18) 0.44395(13) 0.51005(15) 0.0400(4) Uani 1 1 d . . . . .
C1 C 0.32712(19) 0.15108(13) 0.58859(17) 0.0444(5) Uani 1 1 d . . . . .
C5 C 0.17510(17) 0.28139(14) 0.51784(16) 0.0433(4) Uani 1 1 d . . . . .
C2 C 0.18973(18) 0.19165(14) 0.58264(17) 0.0468(5) Uani 1 1 d . . . . .
C17 C 0.8130(2) 0.28233(17) 0.83330(17) 0.0541(6) Uani 1 1 d . . . . .
H17 H 0.897397 0.271801 0.864276 0.065 Uiso 1 1 calc R . . . .
C14 C 0.5259(2) 0.53240(13) 0.64875(15) 0.0440(4) Uani 1 1 d . . . . .
H14 H 0.597129 0.508572 0.691126 0.053 Uiso 1 1 calc R . . . .
C10 C 0.3201(2) 0.60517(13) 0.52085(16) 0.0452(5) Uani 1 1 d . . . . .
C13 C 0.5271(2) 0.62697(14) 0.62055(16) 0.0493(5) Uani 1 1 d . . . . .
H13 H 0.597683 0.664649 0.644181 0.059 Uiso 1 1 calc R . . . .
C22 C 0.6096(2) 0.09878(14) 0.61642(17) 0.0472(5) Uani 1 1 d . . . . .
H22 H 0.563974 0.057432 0.570282 0.057 Uiso 1 1 calc R . . . .
C15 C 0.6229(2) 0.37733(15) 0.80785(16) 0.0458(5) Uani 1 1 d . . . . .
H15 H 0.578952 0.429708 0.826756 0.055 Uiso 1 1 calc R . . . .
C7 C 0.1302(2) 0.47614(16) 0.44027(17) 0.0535(5) Uani 1 1 d . . . . .
H7 H 0.067297 0.434505 0.410742 0.064 Uiso 1 1 calc R . . . .
C16 C 0.7462(2) 0.35825(16) 0.85980(18) 0.0546(6) Uani 1 1 d . . . . .
H16 H 0.782555 0.397381 0.912408 0.065 Uiso 1 1 calc R . . . .
C20 C 0.8086(2) 0.13592(17) 0.72878(19) 0.0558(6) Uani 1 1 d . . . . .
H20 H 0.892203 0.119312 0.756835 0.067 Uiso 1 1 calc R . . . .
C4 C 0.1637(2) 0.21510(18) 0.69139(19) 0.0616(6) Uani 1 1 d . . . . .
H4A H 0.170841 0.159087 0.732041 0.092 Uiso 1 1 calc GR . . . .
H4B H 0.078241 0.240507 0.688539 0.092 Uiso 1 1 calc GR . . . .
H4C H 0.225810 0.260321 0.721413 0.092 Uiso 1 1 calc GR . . . .
C12 C 0.4246(2) 0.66316(13) 0.55854(16) 0.0492(5) Uani 1 1 d . . . . .
H12 H 0.423510 0.726332 0.540988 0.059 Uiso 1 1 calc R . . . .
C9 C 0.2124(2) 0.63536(16) 0.45207(18) 0.0568(6) Uani 1 1 d . . . . .
H9 H 0.203734 0.698106 0.433200 0.068 Uiso 1 1 calc R . . . .
C8 C 0.1218(2) 0.57196(18) 0.4138(2) 0.0634(6) Uani 1 1 d . . . . .
H8 H 0.051269 0.592409 0.368269 0.076 Uiso 1 1 calc R . . . .
C21 C 0.7388(2) 0.07925(16) 0.65861(19) 0.0576(6) Uani 1 1 d . . . . .
H21 H 0.777788 0.025449 0.637556 0.069 Uiso 1 1 calc R . . . .
C3 C 0.0909(2) 0.11879(17) 0.5363(2) 0.0725(8) Uani 1 1 d . . . . .
H3A H 0.103525 0.106128 0.467149 0.109 Uiso 1 1 calc GR . . . .
H3B H 0.005208 0.142557 0.537136 0.109 Uiso 1 1 calc GR . . . .
H3C H 0.102136 0.061979 0.575446 0.109 Uiso 1 1 calc GR . . . .


_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 N4 1.9209(16) . ?
Ni1 N1 1.8801(15) . ?
Ni1 N3 1.8806(16) . ?
Ni1 N2 1.9090(16) . ?
N4 C11 1.378(2) . ?
N4 C14 1.328(2) . ?
N1 C23 1.410(2) . ?
N1 C1 1.345(2) . ?
N3 C6 1.406(2) . ?
N3 C5 1.356(2) . ?
N2 C19 1.374(2) . ?
N2 C15 1.324(2) . ?
O1 C1 1.229(2) . ?
O2 C5 1.223(2) . ?
C18 C19 1.412(2) . ?
C18 C17 1.406(3) . ?
C18 C20 1.411(3) . ?
C19 C23 1.413(3) . ?
C11 C6 1.414(3) . ?
C11 C10 1.413(3) . ?
C23 C22 1.380(3) . ?
C6 C7 1.383(3) . ?
C1 C2 1.540(3) . ?
C5 C2 1.536(3) . ?
C2 C4 1.540(3) . ?
C2 C3 1.530(3) . ?
C17 C16 1.362(3) . ?
C14 C13 1.400(3) . ?
C10 C12 1.404(3) . ?
C10 C9 1.410(3) . ?
C13 C12 1.355(3) . ?
C22 C21 1.414(3) . ?
C15 C16 1.398(3) . ?
C7 C8 1.410(3) . ?
C20 C21 1.362(3) . ?
C9 C8 1.354(4) . ?

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 Ni1 N4 162.77(7) . . ?
N1 Ni1 N3 93.72(6) . . ?
N1 Ni1 N2 83.83(6) . . ?
N3 Ni1 N4 85.09(6) . . ?
N3 Ni1 N2 174.82(7) . . ?
N2 Ni1 N4 98.60(6) . . ?
C11 N4 Ni1 111.98(12) . . ?
C14 N4 Ni1 129.63(13) . . ?
C14 N4 C11 117.73(16) . . ?
C23 N1 Ni1 110.69(11) . . ?
C1 N1 Ni1 128.39(13) . . ?
C1 N1 C23 120.91(15) . . ?
C6 N3 Ni1 113.61(12) . . ?
C5 N3 Ni1 125.52(13) . . ?
C5 N3 C6 120.65(16) . . ?
C19 N2 Ni1 110.41(12) . . ?
C15 N2 Ni1 131.44(14) . . ?
C15 N2 C19 118.03(16) . . ?
C17 C18 C19 117.32(19) . . ?
C17 C18 C20 125.22(19) . . ?
C20 C18 C19 117.43(19) . . ?
N2 C19 C18 122.12(18) . . ?
N2 C19 C23 115.30(16) . . ?
C18 C19 C23 122.54(18) . . ?
N4 C11 C6 115.92(16) . . ?
N4 C11 C10 121.90(18) . . ?
C10 C11 C6 122.11(18) . . ?
N1 C23 C19 111.93(16) . . ?
C22 C23 N1 129.91(18) . . ?
C22 C23 C19 118.11(17) . . ?
N3 C6 C11 113.19(16) . . ?
C7 C6 N3 129.33(19) . . ?
C7 C6 C11 117.47(18) . . ?
N1 C1 C2 115.38(16) . . ?
O1 C1 N1 124.66(19) . . ?
O1 C1 C2 119.89(18) . . ?
N3 C5 C2 116.66(16) . . ?
O2 C5 N3 123.96(19) . . ?
O2 C5 C2 119.34(18) . . ?
C5 C2 C1 111.05(16) . . ?
C5 C2 C4 108.92(18) . . ?
C4 C2 C1 108.80(18) . . ?
C3 C2 C1 109.66(18) . . ?
C3 C2 C5 109.52(18) . . ?
C3 C2 C4 108.8(2) . . ?
C16 C17 C18 119.46(19) . . ?
N4 C14 C13 123.2(2) . . ?
C12 C10 C11 117.67(19) . . ?
C12 C10 C9 123.95(19) . . ?
C9 C10 C11 118.3(2) . . ?
C12 C13 C14 119.5(2) . . ?
C23 C22 C21 119.2(2) . . ?
N2 C15 C16 122.6(2) . . ?
C6 C7 C8 120.1(2) . . ?
C17 C16 C15 119.9(2) . . ?
C21 C20 C18 119.68(19) . . ?
C13 C12 C10 119.90(19) . . ?
C8 C9 C10 119.3(2) . . ?
C9 C8 C7 122.6(2) . . ?
C20 C21 C22 122.8(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
