# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2026

####################################################################### 
# 
# 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_mo_trial_3_0m_a
_audit_block_doi                 10.5517/ccdc.csd.cc2m6n7r
_database_code_depnum_ccdc_archive 'CCDC 2419464'
loop_
_audit_author_name
_audit_author_address
'Monika Loohach'
;Shiv Nadar Institution of Eminence Deemed to be University
India
;
_audit_update_record             
;
2025-01-24 deposited with the CCDC.	2025-11-28 downloaded from the CCDC.
;
_audit_creation_date             2025-01-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            Ni-phenylamidoquinoline
_chemical_name_systematic        Ni(II)-2-phenyl-di(quinolin-8-yl)malonamide
_chemical_formula_moiety         'C27 H18 N4 Ni O2, 1[CH2Cl2]'
_chemical_formula_sum            'C28 H20 Cl2 N4 Ni O2'
_chemical_formula_weight         574.09
_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'
Cl Cl 0.1484 0.1585 '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                   9.3561(7)
_cell_length_b                   10.5101(9)
_cell_length_c                   12.3184(10)
_cell_angle_alpha                73.380(3)
_cell_angle_beta                 88.770(3)
_cell_angle_gamma                89.545(3)
_cell_volume                     1160.44(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9581
_cell_measurement_temperature    293.00
_cell_measurement_theta_max      26.43
_cell_measurement_theta_min      2.75
_shelx_estimated_absorpt_T_max   0.947
_shelx_estimated_absorpt_T_min   0.809
_exptl_absorpt_coefficient_mu    1.104
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6391
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1349 before and 0.0646 after correction.
The Ratio of minimum to maximum transmission is 0.8574.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic brownish brown'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19972
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.494
_diffrn_reflns_theta_min         2.022
_diffrn_ambient_temperature      293.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.991
_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           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3369
_reflns_number_total             4768
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.703
_refine_diff_density_min         -0.772
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       0.0157(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         4768
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1172
_refine_ls_R_factor_gt           0.0779
_refine_ls_restrained_S_all      1.046
_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)+(0.0502P)²+5.3224P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1606
_refine_ls_wR_factor_ref         0.1978
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C009(H009)
2.b Aromatic/amide H refined with riding coordinates:
 C00G(H00G), C00H(H00H), C00J(H00J), C00K(H00K), C00M(H00M), C00N(H00N),
 C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T),
 C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y)
;
_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
Ni01 Ni 0.55975(7) 0.33000(7) 0.25185(6) 0.0476(3) Uani 1 1 d . . . . .
N002 N 0.4576(4) 0.1714(4) 0.3249(3) 0.0430(9) Uani 1 1 d . . . . .
N003 N 0.7221(4) 0.2210(4) 0.2936(4) 0.0474(10) Uani 1 1 d . . . . .
N004 N 0.6621(4) 0.4897(4) 0.1972(3) 0.0452(10) Uani 1 1 d . . . . .
O005 O 0.8674(5) 0.6145(4) 0.1800(4) 0.0783(14) Uani 1 1 d . . . . .
N006 N 0.4052(4) 0.4278(4) 0.1682(4) 0.0481(10) Uani 1 1 d . . . . .
O007 O 0.9641(4) 0.1894(5) 0.3056(5) 0.0829(15) Uani 1 1 d . . . . .
C008 C 0.5407(6) 0.0624(5) 0.3319(4) 0.0475(12) Uani 1 1 d . . . . .
C009 C 0.8744(5) 0.3996(5) 0.3078(4) 0.0454(11) Uani 1 1 d . . . . .
H009 H 0.976825 0.418656 0.295347 0.054 Uiso 1 1 calc R U . . .
C00A C 0.8008(6) 0.5105(6) 0.2203(5) 0.0531(13) Uani 1 1 d . . . . .
C00B C 0.8432(5) 0.4028(5) 0.4285(4) 0.0446(11) Uani 1 1 d . . . . .
C00C C 0.5821(6) 0.5949(5) 0.1286(4) 0.0495(12) Uani 1 1 d . . . . .
C00D C 0.4415(6) 0.5564(5) 0.1121(4) 0.0472(12) Uani 1 1 d . . . . .
C00E C 0.3444(6) 0.6450(5) 0.0401(5) 0.0530(13) Uani 1 1 d . . . . .
C00F C 0.6877(6) 0.0871(5) 0.3079(4) 0.0482(12) Uani 1 1 d . . . . .
C00G C 0.9358(6) 0.3363(6) 0.5137(4) 0.0512(12) Uani 1 1 d . . . . .
H00G H 1.014297 0.291069 0.495393 0.061 Uiso 1 1 calc R U . . .
C00H C 0.3225(6) 0.1524(6) 0.3642(5) 0.0536(13) Uani 1 1 d . . . . .
H00H H 0.267894 0.226240 0.365605 0.064 Uiso 1 1 calc R U . . .
C00I C 0.8573(5) 0.2599(6) 0.2992(5) 0.0514(13) Uani 1 1 d . . . . .
C00J C 0.7272(6) 0.4671(6) 0.4595(5) 0.0531(13) Uani 1 1 d . . . . .
H00J H 0.662927 0.510848 0.404627 0.064 Uiso 1 1 calc R U . . .
C00K C 0.2112(6) 0.5959(6) 0.0259(5) 0.0627(16) Uani 1 1 d . . . . .
H00K H 0.143868 0.651732 -0.018330 0.075 Uiso 1 1 calc R U . . .
C00L C 0.4827(6) -0.0675(6) 0.3643(5) 0.0568(14) Uani 1 1 d . . . . .
C00M C 0.2601(6) 0.0278(6) 0.4030(5) 0.0607(15) Uani 1 1 d . . . . .
H00M H 0.166170 0.018559 0.430327 0.073 Uiso 1 1 calc R U . . .
C00N C 0.6237(7) 0.7235(6) 0.0737(5) 0.0627(15) Uani 1 1 d . . . . .
H00N H 0.715794 0.751707 0.081800 0.075 Uiso 1 1 calc R U . . .
C00O C 0.9125(7) 0.3367(6) 0.6244(5) 0.0607(15) Uani 1 1 d . . . . .
H00O H 0.976078 0.292712 0.679791 0.073 Uiso 1 1 calc R U . . .
C00P C 0.7747(6) -0.0197(6) 0.3092(5) 0.0566(14) Uani 1 1 d . . . . .
H00P H 0.871932 -0.006714 0.293149 0.068 Uiso 1 1 calc R U . . .
C00Q C 0.1788(6) 0.4664(7) 0.0766(5) 0.0630(15) Uani 1 1 d . . . . .
H00Q H 0.090630 0.432595 0.065218 0.076 Uiso 1 1 calc R U . . .
C00R C 0.2790(6) 0.3842(6) 0.1460(5) 0.0584(14) Uani 1 1 d . . . . .
H00R H 0.256573 0.295162 0.178053 0.070 Uiso 1 1 calc R U . . .
C00S C 0.3918(7) 0.7756(6) -0.0130(5) 0.0662(16) Uani 1 1 d . . . . .
H00S H 0.331224 0.836394 -0.060398 0.079 Uiso 1 1 calc R U . . .
C00T C 0.7962(7) 0.4015(7) 0.6540(5) 0.0676(17) Uani 1 1 d . . . . .
H00T H 0.780029 0.400513 0.728959 0.081 Uiso 1 1 calc R U . . .
C00U C 0.3392(7) -0.0809(6) 0.4003(6) 0.0650(16) Uani 1 1 d . . . . .
H00U H 0.297488 -0.164601 0.422439 0.078 Uiso 1 1 calc R U . . .
C00V C 0.7043(7) 0.4677(7) 0.5710(5) 0.0648(16) Uani 1 1 d . . . . .
H00V H 0.626261 0.513200 0.589729 0.078 Uiso 1 1 calc R U . . .
C00W C 0.7165(8) -0.1489(6) 0.3349(6) 0.0708(17) Uani 1 1 d . . . . .
H00W H 0.776297 -0.219322 0.332893 0.085 Uiso 1 1 calc R U . . .
C00X C 0.5758(7) -0.1734(6) 0.3625(6) 0.0685(17) Uani 1 1 d . . . . .
H00X H 0.541004 -0.259655 0.380026 0.082 Uiso 1 1 calc R U . . .
C00Y C 0.5248(8) 0.8119(6) 0.0051(6) 0.0714(18) Uani 1 1 d . . . . .
H00Y H 0.552993 0.899053 -0.029097 0.086 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
Ni01 N002 1.905(4) . ?
Ni01 N003 1.885(4) . ?
Ni01 N004 1.881(4) . ?
Ni01 N006 1.909(4) . ?
N002 C008 1.362(6) . ?
N002 C00H 1.340(7) . ?
N003 C00F 1.406(7) . ?
N003 C00I 1.342(6) . ?
N004 C00A 1.367(7) . ?
N004 C00C 1.406(6) . ?
O005 C00A 1.231(7) . ?
N006 C00D 1.372(7) . ?
N006 C00R 1.331(7) . ?
O007 C00I 1.230(6) . ?
C008 C00F 1.412(7) . ?
C008 C00L 1.417(7) . ?
C009 H009 0.9800 . ?
C009 C00A 1.515(7) . ?
C009 C00B 1.518(7) . ?
C009 C00I 1.512(7) . ?
C00B C00G 1.397(7) . ?
C00B C00J 1.378(7) . ?
C00C C00D 1.415(7) . ?
C00C C00N 1.382(8) . ?
C00D C00E 1.424(7) . ?
C00E C00K 1.386(8) . ?
C00E C00S 1.411(8) . ?
C00F C00P 1.377(7) . ?
C00G H00G 0.9300 . ?
C00G C00O 1.378(8) . ?
C00H H00H 0.9300 . ?
C00H C00M 1.388(8) . ?
C00J H00J 0.9300 . ?
C00J C00V 1.388(8) . ?
C00K H00K 0.9300 . ?
C00K C00Q 1.359(9) . ?
C00L C00U 1.400(8) . ?
C00L C00X 1.413(8) . ?
C00M H00M 0.9300 . ?
C00M C00U 1.364(8) . ?
C00N H00N 0.9300 . ?
C00N C00Y 1.416(8) . ?
C00O H00O 0.9300 . ?
C00O C00T 1.376(9) . ?
C00P H00P 0.9300 . ?
C00P C00W 1.414(8) . ?
C00Q H00Q 0.9300 . ?
C00Q C00R 1.398(8) . ?
C00R H00R 0.9300 . ?
C00S H00S 0.9300 . ?
C00S C00Y 1.346(9) . ?
C00T H00T 0.9300 . ?
C00T C00V 1.375(9) . ?
C00U H00U 0.9300 . ?
C00V H00V 0.9300 . ?
C00W H00W 0.9300 . ?
C00W C00X 1.360(9) . ?
C00X H00X 0.9300 . ?
C00Y H00Y 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
N002 Ni01 N006 97.86(18) . . ?
N003 Ni01 N002 83.79(17) . . ?
N003 Ni01 N006 162.9(2) . . ?
N004 Ni01 N002 173.07(18) . . ?
N004 Ni01 N003 95.64(18) . . ?
N004 Ni01 N006 84.72(18) . . ?
C008 N002 Ni01 110.8(3) . . ?
C00H N002 Ni01 131.1(4) . . ?
C00H N002 C008 118.0(5) . . ?
C00F N003 Ni01 110.7(3) . . ?
C00I N003 Ni01 127.3(4) . . ?
C00I N003 C00F 121.6(4) . . ?
C00A N004 Ni01 126.2(3) . . ?
C00A N004 C00C 119.7(4) . . ?
C00C N004 Ni01 114.2(3) . . ?
C00D N006 Ni01 112.6(3) . . ?
C00R N006 Ni01 129.1(4) . . ?
C00R N006 C00D 117.6(5) . . ?
N002 C008 C00F 115.8(5) . . ?
N002 C008 C00L 121.7(5) . . ?
C00F C008 C00L 122.5(5) . . ?
C00A C009 H009 105.1 . . ?
C00A C009 C00B 112.9(4) . . ?
C00B C009 H009 105.1 . . ?
C00I C009 H009 105.1 . . ?
C00I C009 C00A 117.4(4) . . ?
C00I C009 C00B 110.0(4) . . ?
N004 C00A C009 117.1(5) . . ?
O005 C00A N004 125.0(5) . . ?
O005 C00A C009 117.8(5) . . ?
C00G C00B C009 118.7(5) . . ?
C00J C00B C009 123.7(5) . . ?
C00J C00B C00G 117.6(5) . . ?
N004 C00C C00D 112.5(5) . . ?
C00N C00C N004 129.4(5) . . ?
C00N C00C C00D 118.1(5) . . ?
N006 C00D C00C 116.0(5) . . ?
N006 C00D C00E 122.0(5) . . ?
C00C C00D C00E 122.1(5) . . ?
C00K C00E C00D 117.6(5) . . ?
C00K C00E C00S 124.8(5) . . ?
C00S C00E C00D 117.6(5) . . ?
N003 C00F C008 111.8(4) . . ?
C00P C00F N003 130.4(5) . . ?
C00P C00F C008 117.7(5) . . ?
C00B C00G H00G 119.5 . . ?
C00O C00G C00B 121.0(5) . . ?
C00O C00G H00G 119.5 . . ?
N002 C00H H00H 118.4 . . ?
N002 C00H C00M 123.2(5) . . ?
C00M C00H H00H 118.4 . . ?
N003 C00I C009 115.4(4) . . ?
O007 C00I N003 125.6(5) . . ?
O007 C00I C009 118.8(5) . . ?
C00B C00J H00J 119.3 . . ?
C00B C00J C00V 121.3(5) . . ?
C00V C00J H00J 119.3 . . ?
C00E C00K H00K 119.9 . . ?
C00Q C00K C00E 120.1(5) . . ?
C00Q C00K H00K 119.9 . . ?
C00U C00L C008 117.2(5) . . ?
C00U C00L C00X 125.3(6) . . ?
C00X C00L C008 117.4(5) . . ?
C00H C00M H00M 120.7 . . ?
C00U C00M C00H 118.7(5) . . ?
C00U C00M H00M 120.7 . . ?
C00C C00N H00N 120.3 . . ?
C00C C00N C00Y 119.4(6) . . ?
C00Y C00N H00N 120.3 . . ?
C00G C00O H00O 119.7 . . ?
C00T C00O C00G 120.7(6) . . ?
C00T C00O H00O 119.7 . . ?
C00F C00P H00P 119.9 . . ?
C00F C00P C00W 120.2(6) . . ?
C00W C00P H00P 119.9 . . ?
C00K C00Q H00Q 120.2 . . ?
C00K C00Q C00R 119.5(6) . . ?
C00R C00Q H00Q 120.2 . . ?
N006 C00R C00Q 123.0(6) . . ?
N006 C00R H00R 118.5 . . ?
C00Q C00R H00R 118.5 . . ?
C00E C00S H00S 120.1 . . ?
C00Y C00S C00E 119.8(6) . . ?
C00Y C00S H00S 120.1 . . ?
C00O C00T H00T 120.5 . . ?
C00V C00T C00O 119.0(6) . . ?
C00V C00T H00T 120.5 . . ?
C00L C00U H00U 119.7 . . ?
C00M C00U C00L 120.6(6) . . ?
C00M C00U H00U 119.7 . . ?
C00J C00V H00V 119.8 . . ?
C00T C00V C00J 120.4(6) . . ?
C00T C00V H00V 119.8 . . ?
C00P C00W H00W 119.0 . . ?
C00X C00W C00P 122.0(6) . . ?
C00X C00W H00W 119.0 . . ?
C00L C00X H00X 120.1 . . ?
C00W C00X C00L 119.9(6) . . ?
C00W C00X H00X 120.1 . . ?
C00N C00Y H00Y 118.5 . . ?
C00S C00Y C00N 123.1(6) . . ?
C00S C00Y H00Y 118.5 . . ?

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
Ni01 N002 C008 C00F 12.9(6) . . . . ?
Ni01 N002 C008 C00L -168.8(4) . . . . ?
Ni01 N002 C00H C00M 171.8(4) . . . . ?
Ni01 N003 C00F C008 -23.4(5) . . . . ?
Ni01 N003 C00F C00P 161.3(5) . . . . ?
Ni01 N003 C00I O007 -165.4(5) . . . . ?
Ni01 N003 C00I C009 19.9(7) . . . . ?
Ni01 N004 C00A O005 177.0(5) . . . . ?
Ni01 N004 C00A C009 -7.1(7) . . . . ?
Ni01 N004 C00C C00D -2.0(6) . . . . ?
Ni01 N004 C00C C00N -178.9(5) . . . . ?
Ni01 N006 C00D C00C -2.0(6) . . . . ?
Ni01 N006 C00D C00E 176.8(4) . . . . ?
Ni01 N006 C00R C00Q -175.5(5) . . . . ?
N002 Ni01 N003 C00F 24.5(4) . . . . ?
N002 Ni01 N003 C00I -162.0(5) . . . . ?
N002 C008 C00F N003 6.8(7) . . . . ?
N002 C008 C00F C00P -177.2(5) . . . . ?
N002 C008 C00L C00U -6.4(9) . . . . ?
N002 C008 C00L C00X 176.2(5) . . . . ?
N002 C00H C00M C00U -0.6(9) . . . . ?
N003 Ni01 N004 C00A -17.9(5) . . . . ?
N003 Ni01 N004 C00C 163.6(4) . . . . ?
N003 C00F C00P C00W 174.6(6) . . . . ?
N004 Ni01 N003 C00F -162.5(4) . . . . ?
N004 Ni01 N003 C00I 11.1(5) . . . . ?
N004 C00C C00D N006 2.6(7) . . . . ?
N004 C00C C00D C00E -176.3(5) . . . . ?
N004 C00C C00N C00Y 177.7(6) . . . . ?
N006 Ni01 N003 C00F -72.1(7) . . . . ?
N006 Ni01 N003 C00I 101.5(7) . . . . ?
N006 Ni01 N004 C00A 179.3(5) . . . . ?
N006 Ni01 N004 C00C 0.7(4) . . . . ?
N006 C00D C00E C00K -1.5(8) . . . . ?
N006 C00D C00E C00S 179.5(5) . . . . ?
C008 N002 C00H C00M -5.4(8) . . . . ?
C008 C00F C00P C00W -0.6(8) . . . . ?
C008 C00L C00U C00M 0.2(9) . . . . ?
C008 C00L C00X C00W 2.8(10) . . . . ?
C009 C00B C00G C00O 179.7(5) . . . . ?
C009 C00B C00J C00V -179.5(5) . . . . ?
C00A N004 C00C C00D 179.4(5) . . . . ?
C00A N004 C00C C00N 2.4(9) . . . . ?
C00A C009 C00B C00G -160.0(5) . . . . ?
C00A C009 C00B C00J 20.6(7) . . . . ?
C00A C009 C00I N003 -52.4(7) . . . . ?
C00A C009 C00I O007 132.6(6) . . . . ?
C00B C009 C00A N004 -83.8(6) . . . . ?
C00B C009 C00A O005 92.4(6) . . . . ?
C00B C009 C00I N003 78.7(6) . . . . ?
C00B C009 C00I O007 -96.4(6) . . . . ?
C00B C00G C00O C00T 0.8(9) . . . . ?
C00B C00J C00V C00T -1.3(9) . . . . ?
C00C N004 C00A O005 -4.5(9) . . . . ?
C00C N004 C00A C009 171.4(5) . . . . ?
C00C C00D C00E C00K 177.3(5) . . . . ?
C00C C00D C00E C00S -1.7(8) . . . . ?
C00C C00N C00Y C00S -2.4(11) . . . . ?
C00D N006 C00R C00Q -5.7(9) . . . . ?
C00D C00C C00N C00Y 0.9(9) . . . . ?
C00D C00E C00K C00Q -2.3(9) . . . . ?
C00D C00E C00S C00Y 0.3(9) . . . . ?
C00E C00K C00Q C00R 2.1(10) . . . . ?
C00E C00S C00Y C00N 1.7(11) . . . . ?
C00F N003 C00I O007 7.5(9) . . . . ?
C00F N003 C00I C009 -167.2(5) . . . . ?
C00F C008 C00L C00U 171.8(5) . . . . ?
C00F C008 C00L C00X -5.6(9) . . . . ?
C00F C00P C00W C00X -2.1(10) . . . . ?
C00G C00B C00J C00V 1.1(8) . . . . ?
C00G C00O C00T C00V -0.9(10) . . . . ?
C00H N002 C008 C00F -169.4(5) . . . . ?
C00H N002 C008 C00L 8.9(8) . . . . ?
C00H C00M C00U C00L 3.2(10) . . . . ?
C00I N003 C00F C008 162.7(5) . . . . ?
C00I N003 C00F C00P -12.7(9) . . . . ?
C00I C009 C00A N004 45.8(7) . . . . ?
C00I C009 C00A O005 -138.0(6) . . . . ?
C00I C009 C00B C00G 66.7(6) . . . . ?
C00I C009 C00B C00J -112.7(5) . . . . ?
C00J C00B C00G C00O -0.9(8) . . . . ?
C00K C00E C00S C00Y -178.6(6) . . . . ?
C00K C00Q C00R N006 2.1(10) . . . . ?
C00L C008 C00F N003 -171.5(5) . . . . ?
C00L C008 C00F C00P 4.5(8) . . . . ?
C00N C00C C00D N006 179.9(5) . . . . ?
C00N C00C C00D C00E 1.1(8) . . . . ?
C00O C00T C00V C00J 1.2(10) . . . . ?
C00P C00W C00X C00L 1.0(11) . . . . ?
C00R N006 C00D C00C -173.5(5) . . . . ?
C00R N006 C00D C00E 5.4(7) . . . . ?
C00S C00E C00K C00Q 176.6(6) . . . . ?
C00U C00L C00X C00W -174.4(7) . . . . ?
C00X C00L C00U C00M 177.3(6) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 169.2 43.4 '2 DCM'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: DCM'
_chemical_properties_physical    Moisture-sensitive
####################################################################### 
# 
# 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_mo_bbd_ml_l_4_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2444267'
loop_
_audit_author_name
_audit_author_address
'Monika Loohach'
;Shiv Nadar institution of Eminence
India
;
_audit_update_record             
;
2025-04-16 deposited with the CCDC.	2025-11-28 downloaded from the CCDC.
;
_audit_creation_date             2025-04-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        'phenyl amidoquinoline ligand'
_chemical_formula_moiety         'C27 H20 N4 O2'
_chemical_formula_sum            'C27 H20 N4 O2'
_chemical_formula_weight         432.47
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/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                   8.4075(6)
_cell_length_b                   14.8165(10)
_cell_length_c                   17.5707(11)
_cell_angle_alpha                90
_cell_angle_beta                 99.102(2)
_cell_angle_gamma                90
_cell_volume                     2161.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9867
_cell_measurement_temperature    286.00
_cell_measurement_theta_max      25.99
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6760
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1288 before and 0.0783 after correction.
The Ratio of minimum to maximum transmission is 0.9070.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             904
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            38827
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.048
_diffrn_reflns_theta_min         1.807
_diffrn_ambient_temperature      286.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_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           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2972
_reflns_number_total             4257
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.274
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       0.018(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         4257
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1025
_refine_ls_R_factor_gt           0.0720
_refine_ls_restrained_S_all      1.108
_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)+(0.0886P)²+2.7434P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2202
_refine_ls_wR_factor_ref         0.2552
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Ternary CH refined with riding coordinates:
 C(H)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C11(H11), C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19),
 C1A(H1A), C1B(H1B), C1C(H1C), C1D(H1D), C1E(H1E), C1F(H1F), C1G(H1G), C1H(H1H),
  C1I(H1I), C1J(H1J)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.2724(4) 0.00456(18) 0.29488(15) 0.0766(8) Uani 1 1 d . . . . .
N1 N 0.0309(4) 0.0645(2) 0.17890(16) 0.0597(7) Uani 1 1 d . . . . .
H1 H 0.107391 0.027483 0.195428 0.072 Uiso 1 1 calc R U . . .
O O -0.0656(4) 0.2042(2) 0.20004(18) 0.0842(9) Uani 1 1 d . . . . .
C3 C -0.0549(4) -0.0545(3) 0.0909(2) 0.0597(9) Uani 1 1 d . . . . .
N N 0.0642(4) -0.1036(2) 0.13266(18) 0.0686(9) Uani 1 1 d . . . . .
N2 N 0.2153(4) 0.0639(2) 0.40648(17) 0.0608(8) Uani 1 1 d . . . . .
C5 C -0.0773(4) 0.0360(3) 0.11434(19) 0.0579(9) Uani 1 1 d . . . . .
N6 N 0.1500(4) 0.0865(2) 0.54730(17) 0.0678(8) Uani 1 1 d . . . . .
C C 0.1570(4) 0.1535(2) 0.29046(19) 0.0564(8) Uani 1 1 d . . . . .
H H 0.106660 0.188018 0.327855 0.068 Uiso 1 1 calc R U . . .
C7 C 0.0303(4) 0.1426(2) 0.2184(2) 0.0583(9) Uani 1 1 d . . . . .
C2 C 0.2190(4) 0.0660(2) 0.3299(2) 0.0575(8) Uani 1 1 d . . . . .
C8 C 0.2677(4) -0.0047(2) 0.4600(2) 0.0590(9) Uani 1 1 d . . . . .
C9 C -0.1564(5) -0.0895(3) 0.0251(2) 0.0695(10) Uani 1 1 d . . . . .
C10 C 0.2808(5) -0.0543(3) 0.5935(2) 0.0700(11) Uani 1 1 d . . . . .
C11 C -0.1955(5) 0.0883(3) 0.0739(2) 0.0710(10) Uani 1 1 d . . . . .
H11 H -0.209491 0.147636 0.088670 0.085 Uiso 1 1 calc R U . . .
C12 C 0.2315(4) 0.0102(2) 0.5354(2) 0.0603(9) Uani 1 1 d . . . . .
C13 C 0.3516(5) -0.0797(3) 0.4443(2) 0.0727(11) Uani 1 1 d . . . . .
H13 H 0.376621 -0.089115 0.395222 0.087 Uiso 1 1 calc R U . . .
C14 C 0.2989(4) 0.2096(2) 0.27216(19) 0.0597(9) Uani 1 1 d . . . . .
C15 C -0.0021(6) -0.2264(3) 0.0444(3) 0.0806(12) Uani 1 1 d . . . . .
H15 H 0.021823 -0.284440 0.029472 0.097 Uiso 1 1 calc R U . . .
C16 C 0.3370(6) 0.2905(3) 0.3091(3) 0.0783(12) Uani 1 1 d . . . . .
H16 H 0.273891 0.311491 0.344303 0.094 Uiso 1 1 calc R U . . .
C17 C -0.1256(6) -0.1786(3) 0.0034(2) 0.0802(13) Uani 1 1 d . . . . .
H17 H -0.189459 -0.204840 -0.038888 0.096 Uiso 1 1 calc R U . . .
C18 C -0.2785(5) -0.0344(4) -0.0142(2) 0.0816(13) Uani 1 1 d . . . . .
H18 H -0.347501 -0.056946 -0.056517 0.098 Uiso 1 1 calc R U . . .
C19 C 0.1575(7) 0.0397(4) 0.6784(2) 0.0899(15) Uani 1 1 d . . . . .
H19 H 0.129613 0.051733 0.726562 0.108 Uiso 1 1 calc R U . . .
C1A C 0.0873(6) -0.1863(3) 0.1092(3) 0.0777(11) Uani 1 1 d . . . . .
H1A H 0.168722 -0.220284 0.137723 0.093 Uiso 1 1 calc R U . . .
C1B C 0.3941(5) 0.1792(3) 0.2202(2) 0.0785(12) Uani 1 1 d . . . . .
H1B H 0.370327 0.124619 0.194731 0.094 Uiso 1 1 calc R U . . .
C1C C 0.2396(6) -0.0361(4) 0.6670(3) 0.0871(14) Uani 1 1 d . . . . .
H1C H 0.269040 -0.076335 0.707437 0.104 Uiso 1 1 calc R U . . .
C1D C 0.3658(6) -0.1303(3) 0.5762(3) 0.0841(13) Uani 1 1 d . . . . .
H1D H 0.399491 -0.172668 0.614429 0.101 Uiso 1 1 calc R U . . .
C1E C -0.2961(5) 0.0513(4) 0.0094(3) 0.0853(13) Uani 1 1 d . . . . .
H1E H -0.376897 0.087046 -0.017614 0.102 Uiso 1 1 calc R U . . .
C1F C 0.4000(6) -0.1430(3) 0.5040(3) 0.0859(13) Uani 1 1 d . . . . .
H1F H 0.456280 -0.194376 0.493511 0.103 Uiso 1 1 calc R U . . .
C1G C 0.1145(6) 0.1001(3) 0.6175(2) 0.0806(12) Uani 1 1 d . . . . .
H1G H 0.058431 0.152179 0.626449 0.097 Uiso 1 1 calc R U . . .
C1H C 0.4677(8) 0.3411(4) 0.2949(4) 0.1063(19) Uani 1 1 d . . . . .
H1H H 0.490975 0.396134 0.319734 0.128 Uiso 1 1 calc R U . . .
C1I C 0.5251(6) 0.2296(5) 0.2059(3) 0.1011(17) Uani 1 1 d . . . . .
H1I H 0.587744 0.209191 0.170311 0.121 Uiso 1 1 calc R U . . .
C1J C 0.5628(7) 0.3094(5) 0.2439(4) 0.108(2) Uani 1 1 d . . . . .
H1J H 0.652633 0.342074 0.235118 0.130 Uiso 1 1 calc R U . . .
H2 H 0.172(6) 0.110(3) 0.424(3) 0.088(15) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C2 1.224(4) . ?
N1 H1 0.8600 . ?
N1 C5 1.402(4) . ?
N1 C7 1.349(5) . ?
O C7 1.227(4) . ?
C3 N 1.356(5) . ?
C3 C5 1.425(5) . ?
C3 C9 1.422(5) . ?
N C1A 1.317(5) . ?
N2 C2 1.351(4) . ?
N2 C8 1.407(4) . ?
N2 H2 0.86(5) . ?
C5 C11 1.366(5) . ?
N6 C12 1.356(5) . ?
N6 C1G 1.329(5) . ?
C H 0.9800 . ?
C C7 1.529(5) . ?
C C2 1.522(5) . ?
C C14 1.528(5) . ?
C8 C12 1.423(5) . ?
C8 C13 1.368(5) . ?
C9 C17 1.409(6) . ?
C9 C18 1.405(6) . ?
C10 C12 1.413(5) . ?
C10 C1C 1.415(7) . ?
C10 C1D 1.393(6) . ?
C11 H11 0.9300 . ?
C11 C1E 1.413(6) . ?
C13 H13 0.9300 . ?
C13 C1F 1.418(6) . ?
C14 C16 1.377(5) . ?
C14 C1B 1.382(6) . ?
C15 H15 0.9300 . ?
C15 C17 1.365(7) . ?
C15 C1A 1.393(6) . ?
C16 H16 0.9300 . ?
C16 C1H 1.386(7) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C18 C1E 1.351(7) . ?
C19 H19 0.9300 . ?
C19 C1C 1.350(7) . ?
C19 C1G 1.399(6) . ?
C1A H1A 0.9300 . ?
C1B H1B 0.9300 . ?
C1B C1I 1.387(7) . ?
C1C H1C 0.9300 . ?
C1D H1D 0.9300 . ?
C1D C1F 1.357(7) . ?
C1E H1E 0.9300 . ?
C1F H1F 0.9300 . ?
C1G H1G 0.9300 . ?
C1H H1H 0.9300 . ?
C1H C1J 1.376(9) . ?
C1I H1I 0.9300 . ?
C1I C1J 1.369(8) . ?
C1J H1J 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
C5 N1 H1 115.9 . . ?
C7 N1 H1 115.9 . . ?
C7 N1 C5 128.3(3) . . ?
N C3 C5 117.9(3) . . ?
N C3 C9 122.8(4) . . ?
C9 C3 C5 119.3(4) . . ?
C1A N C3 117.5(4) . . ?
C2 N2 C8 128.9(3) . . ?
C2 N2 H2 115(3) . . ?
C8 N2 H2 116(3) . . ?
N1 C5 C3 114.8(3) . . ?
C11 C5 N1 125.1(4) . . ?
C11 C5 C3 120.1(3) . . ?
C1G N6 C12 117.6(4) . . ?
C7 C H 107.0 . . ?
C2 C H 107.0 . . ?
C2 C C7 115.5(3) . . ?
C2 C C14 109.6(3) . . ?
C14 C H 107.0 . . ?
C14 C C7 110.4(3) . . ?
N1 C7 C 117.3(3) . . ?
O C7 N1 124.0(3) . . ?
O C7 C 118.8(3) . . ?
O1 C2 N2 123.4(3) . . ?
O1 C2 C 122.1(3) . . ?
N2 C2 C 114.4(3) . . ?
N2 C8 C12 114.8(3) . . ?
C13 C8 N2 124.7(4) . . ?
C13 C8 C12 120.4(3) . . ?
C17 C9 C3 116.7(4) . . ?
C18 C9 C3 119.0(4) . . ?
C18 C9 C17 124.3(4) . . ?
C12 C10 C1C 116.4(4) . . ?
C1D C10 C12 119.4(4) . . ?
C1D C10 C1C 124.2(4) . . ?
C5 C11 H11 120.3 . . ?
C5 C11 C1E 119.4(4) . . ?
C1E C11 H11 120.3 . . ?
N6 C12 C8 117.4(3) . . ?
N6 C12 C10 123.4(4) . . ?
C10 C12 C8 119.1(4) . . ?
C8 C13 H13 120.5 . . ?
C8 C13 C1F 119.0(4) . . ?
C1F C13 H13 120.5 . . ?
C16 C14 C 120.3(4) . . ?
C16 C14 C1B 118.6(4) . . ?
C1B C14 C 121.0(4) . . ?
C17 C15 H15 120.8 . . ?
C17 C15 C1A 118.5(4) . . ?
C1A C15 H15 120.8 . . ?
C14 C16 H16 119.4 . . ?
C14 C16 C1H 121.3(5) . . ?
C1H C16 H16 119.4 . . ?
C9 C17 H17 120.0 . . ?
C15 C17 C9 120.0(4) . . ?
C15 C17 H17 120.0 . . ?
C9 C18 H18 119.9 . . ?
C1E C18 C9 120.2(4) . . ?
C1E C18 H18 119.9 . . ?
C1C C19 H19 120.2 . . ?
C1C C19 C1G 119.7(4) . . ?
C1G C19 H19 120.2 . . ?
N C1A C15 124.4(5) . . ?
N C1A H1A 117.8 . . ?
C15 C1A H1A 117.8 . . ?
C14 C1B H1B 119.9 . . ?
C14 C1B C1I 120.2(5) . . ?
C1I C1B H1B 119.9 . . ?
C10 C1C H1C 120.0 . . ?
C19 C1C C10 119.9(4) . . ?
C19 C1C H1C 120.0 . . ?
C10 C1D H1D 119.7 . . ?
C1F C1D C10 120.6(4) . . ?
C1F C1D H1D 119.7 . . ?
C11 C1E H1E 119.0 . . ?
C18 C1E C11 122.0(4) . . ?
C18 C1E H1E 119.0 . . ?
C13 C1F H1F 119.3 . . ?
C1D C1F C13 121.4(4) . . ?
C1D C1F H1F 119.3 . . ?
N6 C1G C19 123.0(5) . . ?
N6 C1G H1G 118.5 . . ?
C19 C1G H1G 118.5 . . ?
C16 C1H H1H 120.3 . . ?
C1J C1H C16 119.4(5) . . ?
C1J C1H H1H 120.3 . . ?
C1B C1I H1I 119.8 . . ?
C1J C1I C1B 120.5(5) . . ?
C1J C1I H1I 119.8 . . ?
C1H C1J H1J 120.0 . . ?
C1I C1J C1H 119.9(5) . . ?
C1I C1J H1J 120.0 . . ?

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
N1 C5 C11 C1E 179.6(3) . . . . ?
C3 N C1A C15 0.1(6) . . . . ?
C3 C5 C11 C1E 0.8(5) . . . . ?
C3 C9 C17 C15 -0.8(6) . . . . ?
C3 C9 C18 C1E 1.6(6) . . . . ?
N C3 C5 N1 0.9(4) . . . . ?
N C3 C5 C11 179.8(3) . . . . ?
N C3 C9 C17 -1.3(5) . . . . ?
N C3 C9 C18 179.0(3) . . . . ?
N2 C8 C12 N6 1.0(5) . . . . ?
N2 C8 C12 C10 -179.3(3) . . . . ?
N2 C8 C13 C1F 178.8(4) . . . . ?
C5 N1 C7 O -3.8(6) . . . . ?
C5 N1 C7 C 175.9(3) . . . . ?
C5 C3 N C1A -178.0(3) . . . . ?
C5 C3 C9 C17 178.3(3) . . . . ?
C5 C3 C9 C18 -1.3(5) . . . . ?
C5 C11 C1E C18 -0.6(6) . . . . ?
C C14 C16 C1H 178.2(4) . . . . ?
C C14 C1B C1I -178.2(4) . . . . ?
C7 N1 C5 C3 -173.3(3) . . . . ?
C7 N1 C5 C11 7.9(6) . . . . ?
C7 C C2 O1 52.9(5) . . . . ?
C7 C C2 N2 -129.4(3) . . . . ?
C7 C C14 C16 118.6(4) . . . . ?
C7 C C14 C1B -63.4(4) . . . . ?
C2 N2 C8 C12 -173.8(4) . . . . ?
C2 N2 C8 C13 8.2(6) . . . . ?
C2 C C7 N1 -26.0(4) . . . . ?
C2 C C7 O 153.8(3) . . . . ?
C2 C C14 C16 -113.1(4) . . . . ?
C2 C C14 C1B 64.9(4) . . . . ?
C8 N2 C2 O1 -0.2(6) . . . . ?
C8 N2 C2 C -177.9(3) . . . . ?
C8 C13 C1F C1D -0.5(7) . . . . ?
C9 C3 N C1A 1.7(5) . . . . ?
C9 C3 C5 N1 -178.8(3) . . . . ?
C9 C3 C5 C11 0.1(5) . . . . ?
C9 C18 C1E C11 -0.7(7) . . . . ?
C10 C1D C1F C13 0.4(7) . . . . ?
C12 N6 C1G C19 0.1(6) . . . . ?
C12 C8 C13 C1F 0.9(6) . . . . ?
C12 C10 C1C C19 0.0(6) . . . . ?
C12 C10 C1D C1F -0.7(6) . . . . ?
C13 C8 C12 N6 179.1(3) . . . . ?
C13 C8 C12 C10 -1.2(5) . . . . ?
C14 C C7 N1 99.1(4) . . . . ?
C14 C C7 O -81.2(4) . . . . ?
C14 C C2 O1 -72.5(4) . . . . ?
C14 C C2 N2 105.2(4) . . . . ?
C14 C16 C1H C1J -1.1(7) . . . . ?
C14 C1B C1I C1J 0.9(7) . . . . ?
C16 C14 C1B C1I -0.1(6) . . . . ?
C16 C1H C1J C1I 1.9(8) . . . . ?
C17 C9 C18 C1E -178.0(4) . . . . ?
C17 C15 C1A N -2.2(7) . . . . ?
C18 C9 C17 C15 178.8(4) . . . . ?
C1A C15 C17 C9 2.4(6) . . . . ?
C1B C14 C16 C1H 0.2(6) . . . . ?
C1B C1I C1J C1H -1.9(8) . . . . ?
C1C C10 C12 N6 0.4(6) . . . . ?
C1C C10 C12 C8 -179.3(3) . . . . ?
C1C C10 C1D C1F 179.7(4) . . . . ?
C1C C19 C1G N6 0.3(7) . . . . ?
C1D C10 C12 N6 -179.2(4) . . . . ?
C1D C10 C12 C8 1.1(5) . . . . ?
C1D C10 C1C C19 179.7(4) . . . . ?
C1G N6 C12 C8 179.2(4) . . . . ?
C1G N6 C12 C10 -0.5(6) . . . . ?
C1G C19 C1C C10 -0.4(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: DCM'
