# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_bb109
_database_code_depnum_ccdc_archive 'CCDC 2345589'
loop_
_audit_author_name
_audit_author_address
'Malay Dolai'
;Prabhat Kumar College, West Bengal, India
India
;
_audit_update_record             
;
2024-06-11 deposited with the CCDC.	2025-02-13 downloaded from the CCDC.
;
_audit_creation_date             2021-09-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6383)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C24 H20 N10 Ni'
_chemical_formula_sum            'C24 H20 N10 Ni'
_chemical_formula_weight         507.21
_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'

_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                   6.129(2)
_cell_length_b                   15.814(6)
_cell_length_c                   11.441(4)
_cell_angle_alpha                90
_cell_angle_beta                 102.800(14)
_cell_angle_gamma                90
_cell_volume                     1081.5(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    250
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      27.568
_cell_measurement_theta_min      2.234
_exptl_absorpt_coefficient_mu    0.935
_exptl_absorpt_correction_T_max  0.911
_exptl_absorpt_correction_T_min  0.817
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   Multi-scan
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_description       Block
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_exptl_special_details           
;
 ?
;
_diffrn_reflns_av_R_equivalents  0.0599
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            21742
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.568
_diffrn_reflns_theta_min         2.234
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_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                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2098
_reflns_number_total             2493
_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_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.412
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       0.0113(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         2493
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0295
_refine_ls_restrained_S_all      1.070
_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)+(0.0106P)²+1.0504P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0632
_refine_ls_wR_factor_ref         0.0695
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C9(H9), C4(H4), C5(H5), C10(H10), C6(H6), C11(H11), C12(H12)
;
_atom_sites_solution_hydrogens   mixed
_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 0.0000 0.5000 0.5000 0.01536(11) Uani 1 2 d S . P . .
N1 N 0.2318(3) 0.53372(10) 0.63596(13) 0.0217(3) Uani 1 1 d . . . . .
N2 N 0.1492(3) 0.57057(10) 0.40267(13) 0.0219(3) Uani 1 1 d . . . . .
N3 N 0.4817(2) 0.60927(9) 0.54262(13) 0.0200(3) Uani 1 1 d . . . . .
N5 N 0.5079(3) 0.56796(10) 0.85238(13) 0.0251(3) Uani 1 1 d . . . . .
N4 N 0.2914(3) 0.66182(10) 0.23215(14) 0.0262(4) Uani 1 1 d . . . . .
C2 C 0.5844(3) 0.58395(10) 0.75379(15) 0.0188(3) Uani 1 1 d . . . . .
C1 C 0.4176(3) 0.57430(10) 0.63642(15) 0.0188(3) Uani 1 1 d . . . . .
C7 C 0.3458(3) 0.60630(10) 0.43306(15) 0.0192(4) Uani 1 1 d . . . . .
C3 C 0.8045(3) 0.60596(11) 0.75782(16) 0.0221(4) Uani 1 1 d . . . . .
H3 H 0.8533 0.6168 0.6860 0.027 Uiso 1 1 calc R U . . .
C8 C 0.4367(3) 0.65073(11) 0.33749(15) 0.0201(4) Uani 1 1 d . . . . .
C9 C 0.6571(3) 0.67671(11) 0.35832(16) 0.0226(4) Uani 1 1 d . . . . .
H9 H 0.7548 0.6680 0.4343 0.027 Uiso 1 1 calc R U . . .
C4 C 0.9528(3) 0.61203(12) 0.86831(17) 0.0260(4) Uani 1 1 d . . . . .
H4 H 1.1055 0.6257 0.8733 0.031 Uiso 1 1 calc R U . . .
C5 C 0.8747(3) 0.59782(12) 0.97082(17) 0.0277(4) Uani 1 1 d . . . . .
H5 H 0.9711 0.6027 1.0479 0.033 Uiso 1 1 calc R U . . .
C10 C 0.7334(3) 0.71576(12) 0.26644(18) 0.0264(4) Uani 1 1 d . . . . .
H10 H 0.8851 0.7330 0.2776 0.032 Uiso 1 1 calc R U . . .
C6 C 0.6524(3) 0.57626(13) 0.95806(17) 0.0289(4) Uani 1 1 d . . . . .
H6 H 0.5987 0.5667 1.0287 0.035 Uiso 1 1 calc R U . . .
C11 C 0.5847(4) 0.72910(12) 0.15841(18) 0.0293(4) Uani 1 1 d . . . . .
H11 H 0.6310 0.7567 0.0943 0.035 Uiso 1 1 calc R U . . .
C12 C 0.3670(4) 0.70139(13) 0.14566(17) 0.0317(5) Uani 1 1 d . . . . .
H12 H 0.2651 0.7110 0.0712 0.038 Uiso 1 1 calc R U . . .
H2 H 0.090(4) 0.5789(13) 0.3220(19) 0.024(5) Uiso 1 1 d . . . . .
H1 H 0.230(4) 0.5168(13) 0.7115(19) 0.024(5) 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
Ni1 N1 1.9347(16) . ?
Ni1 N1 1.9348(16) 3_566 ?
Ni1 N2 1.9424(16) 3_566 ?
Ni1 N2 1.9424(16) . ?
N1 C1 1.306(2) . ?
N1 H1 0.91(2) . ?
N2 C7 1.307(2) . ?
N2 H2 0.92(2) . ?
N3 C1 1.341(2) . ?
N3 C7 1.343(2) . ?
N5 C2 1.338(2) . ?
N5 C6 1.337(2) . ?
N4 C8 1.342(2) . ?
N4 C12 1.337(2) . ?
C2 C1 1.505(2) . ?
C2 C3 1.384(3) . ?
C7 C8 1.507(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.387(3) . ?
C8 C9 1.381(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.387(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.380(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.381(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.380(3) . ?
C6 H6 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.381(3) . ?
C12 H12 0.9500 . ?

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 N1 180.0 . 3_566 ?
N1 Ni1 N2 93.01(7) 3_566 . ?
N1 Ni1 N2 93.01(7) . 3_566 ?
N1 Ni1 N2 86.99(7) . . ?
N1 Ni1 N2 86.99(7) 3_566 3_566 ?
N2 Ni1 N2 180.0 . 3_566 ?
Ni1 N1 H1 121.6(14) . . ?
C1 N1 Ni1 128.53(13) . . ?
C1 N1 H1 109.5(14) . . ?
Ni1 N2 H2 121.5(13) . . ?
C7 N2 Ni1 128.28(13) . . ?
C7 N2 H2 110.0(13) . . ?
C1 N3 C7 120.10(15) . . ?
C6 N5 C2 117.27(16) . . ?
C12 N4 C8 117.13(17) . . ?
N5 C2 C1 115.95(16) . . ?
N5 C2 C3 122.71(16) . . ?
C3 C2 C1 121.32(16) . . ?
N1 C1 N3 127.52(16) . . ?
N1 C1 C2 118.23(15) . . ?
N3 C1 C2 114.26(15) . . ?
N2 C7 N3 127.45(16) . . ?
N2 C7 C8 118.44(16) . . ?
N3 C7 C8 114.11(15) . . ?
C2 C3 H3 120.5 . . ?
C2 C3 C4 118.99(17) . . ?
C4 C3 H3 120.5 . . ?
N4 C8 C7 115.73(16) . . ?
N4 C8 C9 123.04(17) . . ?
C9 C8 C7 121.22(16) . . ?
C8 C9 H9 120.6 . . ?
C8 C9 C10 118.87(17) . . ?
C10 C9 H9 120.6 . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.86(18) . . ?
C5 C4 H4 120.6 . . ?
C4 C5 H5 121.0 . . ?
C4 C5 C6 118.06(17) . . ?
C6 C5 H5 121.0 . . ?
C9 C10 H10 120.6 . . ?
C11 C10 C9 118.70(18) . . ?
C11 C10 H10 120.6 . . ?
N5 C6 C5 124.06(18) . . ?
N5 C6 H6 118.0 . . ?
C5 C6 H6 118.0 . . ?
C10 C11 H11 120.7 . . ?
C10 C11 C12 118.51(18) . . ?
C12 C11 H11 120.7 . . ?
N4 C12 C11 123.72(19) . . ?
N4 C12 H12 118.1 . . ?
C11 C12 H12 118.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 N1 C1 N3 6.9(3) . . . . ?
Ni1 N1 C1 C2 -172.74(12) . . . . ?
Ni1 N2 C7 N3 -7.1(3) . . . . ?
Ni1 N2 C7 C8 173.50(12) . . . . ?
N2 C7 C8 N4 10.5(2) . . . . ?
N2 C7 C8 C9 -168.54(17) . . . . ?
N3 C7 C8 N4 -168.95(16) . . . . ?
N3 C7 C8 C9 12.0(2) . . . . ?
N5 C2 C1 N1 -15.3(2) . . . . ?
N5 C2 C1 N3 165.09(16) . . . . ?
N5 C2 C3 C4 -0.2(3) . . . . ?
N4 C8 C9 C10 -0.3(3) . . . . ?
C2 N5 C6 C5 -1.9(3) . . . . ?
C2 C3 C4 C5 -1.5(3) . . . . ?
C1 N3 C7 N2 -1.4(3) . . . . ?
C1 N3 C7 C8 178.01(15) . . . . ?
C1 C2 C3 C4 -178.45(16) . . . . ?
C7 N3 C1 N1 1.6(3) . . . . ?
C7 N3 C1 C2 -178.83(15) . . . . ?
C7 C8 C9 C10 178.67(16) . . . . ?
C3 C2 C1 N1 163.14(17) . . . . ?
C3 C2 C1 N3 -16.5(2) . . . . ?
C3 C4 C5 C6 1.4(3) . . . . ?
C8 N4 C12 C11 1.5(3) . . . . ?
C8 C9 C10 C11 1.6(3) . . . . ?
C9 C10 C11 C12 -1.3(3) . . . . ?
C4 C5 C6 N5 0.3(3) . . . . ?
C10 C11 C12 N4 -0.3(3) . . . . ?
C6 N5 C2 C1 -179.82(16) . . . . ?
C6 N5 C2 C3 1.8(3) . . . . ?
C12 N4 C8 C7 179.74(17) . . . . ?
C12 N4 C8 C9 -1.2(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_bb232
_database_code_depnum_ccdc_archive 'CCDC 2345590'
loop_
_audit_author_name
_audit_author_address
'Malay Dolai'
;Prabhat Kumar College, West Bengal, India
India
;
_audit_update_record             
;
2025-01-21 deposited with the CCDC.	2025-02-13 downloaded from the CCDC.
;
_audit_creation_date             2025-01-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'C32 H30 Cl2 N18 Ni2 O4, 2(Cl), 5.563(H2 O), 1.437(C H4 O)'
_chemical_formula_sum            'C33.44 H46.88 Cl4 N18 Ni2 O11'
_chemical_formula_weight         1136.23
_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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   21.354(3)
_cell_length_b                   10.5144(13)
_cell_length_c                   21.722(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.013(5)
_cell_angle_gamma                90
_cell_volume                     4751.7(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    250
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      26.776
_cell_measurement_theta_min      2.170
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.092
_exptl_absorpt_correction_T_max  0.926
_exptl_absorpt_correction_T_min  0.871
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   Multi-scan
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Rodlike
_exptl_crystal_F_000             2342
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0721
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            30906
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.776
_diffrn_reflns_theta_min         2.283
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.990
_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                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4183
_reflns_number_total             5012
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/4 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.687
_refine_diff_density_min         -0.633
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         5012
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0408
_refine_ls_restrained_S_all      1.063
_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)+(0.0646P)²+5.6572P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1121
_refine_ls_wR_factor_ref         0.1200
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O7A-C18 = O5-C17
 1.43 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(O7) = Uanis(C18)
Uanis(O7A) = Uanis(O7)
4. Others
 Sof(Cl3)=1-FVAR(1)
 Sof(Cl2)=FVAR(1)
 Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=Sof(O7A)=Sof(H7A)=1-FVAR(2)
 Sof(O7)=Sof(H7B)=Sof(H7C)=FVAR(2)
 Fixed Sof: C17(0.5) H17A(0.5) H17B(0.5) H17C(0.5) O5(0.5) H5(0.5)
5.a Free rotating group:
 O6(H6A,H6B), O3(H3A,H3B), O7(H7B,H7C)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C8(H8), C2(H2), C9(H9), C3(H3), C13(H13), C10(H10), C15(H15), C14(H14)
5.c X=CH2 refined with riding coordinates:
 N5(H5A,H5B)
5.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C)
5.e Idealised tetrahedral OH refined as rotating group:
 O5(H5), O7A(H7A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 0.70310(2) 0.03894(3) 0.55503(2) 0.01830(12) Uani 1 1 d . . . . .
Cl1 Cl 0.66634(3) -0.17141(5) 0.56859(3) 0.02517(16) Uani 1 1 d . . . . .
O2 O 0.76265(9) 0.27083(15) 0.43774(8) 0.0211(4) Uani 1 1 d . . . . .
O1 O 0.68253(9) -0.07539(16) 0.37657(8) 0.0242(4) Uani 1 1 d . . . . .
N3 N 0.78339(10) 0.00002(18) 0.51778(9) 0.0195(4) Uani 1 1 d . . . . .
N8 N 0.75307(10) 0.44672(18) 0.34876(10) 0.0204(4) Uani 1 1 d . . . . .
N1 N 0.66471(10) 0.05582(18) 0.46151(9) 0.0189(4) Uani 1 1 d . . . . .
N9 N 0.81859(11) 0.0067(2) 0.42130(10) 0.0240(5) Uani 1 1 d . . . . .
N6 N 0.70234(11) 0.12976(18) 0.37020(10) 0.0198(4) Uani 1 1 d . . . . .
N2 N 0.61197(11) 0.10889(19) 0.55655(10) 0.0230(4) Uani 1 1 d . . . . .
N7 N 0.70195(12) 0.2934(2) 0.27247(10) 0.0287(5) Uani 1 1 d . . . . .
N5 N 0.56782(11) 0.1051(2) 0.38711(10) 0.0303(5) Uani 1 1 d . . . . .
H5A H 0.5830 0.0885 0.3535 0.036 Uiso 1 1 calc R U . . .
H5B H 0.5278 0.1307 0.3827 0.036 Uiso 1 1 calc R U . . .
N4 N 0.51411(11) 0.1618(2) 0.48477(11) 0.0298(5) Uani 1 1 d . . . . .
C4 C 0.77356(12) 0.0098(2) 0.45469(11) 0.0196(5) Uani 1 1 d . . . . .
C6 C 0.73192(12) 0.2402(2) 0.38429(11) 0.0186(5) Uani 1 1 d . . . . .
C12 C 0.57461(12) 0.1233(2) 0.49849(12) 0.0224(5) Uani 1 1 d . . . . .
C7 C 0.72761(12) 0.3321(2) 0.33066(11) 0.0206(5) Uani 1 1 d . . . . .
C1 C 0.84477(13) -0.0086(2) 0.54998(12) 0.0238(5) Uani 1 1 d . . . . .
H1 H 0.8539 -0.0151 0.5947 0.029 Uiso 1 1 calc R U . . .
C5 C 0.70390(13) 0.0284(2) 0.41656(11) 0.0195(5) Uani 1 1 d . . . . .
C11 C 0.60523(12) 0.0918(2) 0.44442(11) 0.0218(5) Uani 1 1 d . . . . .
C8 C 0.74938(14) 0.5330(2) 0.30217(13) 0.0256(6) Uani 1 1 d . . . . .
H8 H 0.7657 0.6163 0.3123 0.031 Uiso 1 1 calc R U . . .
C16 C 0.67507(14) -0.1925(2) 0.40770(13) 0.0270(6) Uani 1 1 d . . . . .
H16A H 0.6596 -0.2585 0.3761 0.040 Uiso 1 1 calc R U . . .
H16B H 0.6439 -0.1809 0.4341 0.040 Uiso 1 1 calc R U . . .
H16C H 0.7166 -0.2182 0.4342 0.040 Uiso 1 1 calc R U . . .
C2 C 0.89497(13) -0.0081(3) 0.51942(13) 0.0285(6) Uani 1 1 d . . . . .
H2 H 0.9385 -0.0108 0.5423 0.034 Uiso 1 1 calc R U . . .
C9 C 0.72253(15) 0.5030(3) 0.24041(12) 0.0293(6) Uani 1 1 d . . . . .
H9 H 0.7193 0.5648 0.2079 0.035 Uiso 1 1 calc R U . . .
C3 C 0.87927(14) -0.0035(3) 0.45405(13) 0.0284(6) Uani 1 1 d . . . . .
H3 H 0.9128 -0.0077 0.4318 0.034 Uiso 1 1 calc R U . . .
C13 C 0.58524(14) 0.1372(3) 0.60505(13) 0.0291(6) Uani 1 1 d . . . . .
H13 H 0.6101 0.1279 0.6470 0.035 Uiso 1 1 calc R U . . .
C10 C 0.70037(15) 0.3809(3) 0.22672(13) 0.0328(6) Uani 1 1 d . . . . .
H10 H 0.6835 0.3576 0.1839 0.039 Uiso 1 1 calc R U . . .
C15 C 0.48862(14) 0.1908(3) 0.53430(14) 0.0339(6) Uani 1 1 d . . . . .
H15 H 0.4455 0.2204 0.5265 0.041 Uiso 1 1 calc R U . . .
C14 C 0.52259(15) 0.1795(3) 0.59577(14) 0.0358(7) Uani 1 1 d . . . . .
H14 H 0.5039 0.1998 0.6303 0.043 Uiso 1 1 calc R U . . .
H6 H 0.6742(16) 0.118(3) 0.3336(17) 0.035(9) Uiso 1 1 d . . . . .
Cl3 Cl 1.0000 0.33315(16) 0.2500 0.0727(9) Uani 0.742(5) 2 d S T P A 2
Cl2 Cl 0.97091(9) -0.02980(16) 0.33948(8) 0.0605(5) Uani 0.629(2) 1 d . . P A 1
O6 O 1.10252(13) -0.4431(2) 0.26581(10) 0.0445(6) Uani 1 1 d G . . . .
H6A H 1.0925 -0.3945 0.2326 0.067 Uiso 1 1 d G U . . .
H6B H 1.0753 -0.5058 0.2578 0.067 Uiso 1 1 d G U . . .
O3 O 0.56284(11) 0.2009(3) 0.15771(10) 0.0445(6) Uani 1 1 d G . . . .
H3A H 0.5891 0.1864 0.1331 0.067 Uiso 1 1 d G U . . .
H3B H 0.5633 0.2831 0.1622 0.067 Uiso 1 1 d G U . . .
C17 C 1.1707(5) 0.2905(11) 0.2509(5) 0.095(4) Uani 0.5 1 d D . P . .
H17A H 1.1820 0.2900 0.2096 0.143 Uiso 0.5 1 calc R U P . .
H17B H 1.2034 0.2438 0.2815 0.143 Uiso 0.5 1 calc R U P . .
H17C H 1.1687 0.3785 0.2652 0.143 Uiso 0.5 1 calc R U P . .
O5 O 1.1117(3) 0.2332(4) 0.2458(2) 0.0499(13) Uani 0.5 1 d D . P . .
H5 H 1.0869 0.2833 0.2588 0.075 Uiso 0.5 1 calc R U P . .
O7 O 1.0873(2) 0.0564(5) 0.2922(2) 0.0422(9) Uani 0.781(7) 1 d G . P B 1
H7B H 1.0719 0.1200 0.2679 0.063 Uiso 0.781(7) 1 d G U P B 1
H7C H 1.0568 0.0363 0.3110 0.063 Uiso 0.781(7) 1 d G U P B 1
C18 C 1.0908(7) -0.0428(13) 0.3088(7) 0.0422(9) Uani 0.219(7) 1 d D . P B 2
H18A H 1.0730 -0.0907 0.2701 0.063 Uiso 0.219(7) 1 calc R U P B 2
H18B H 1.0744 -0.0783 0.3439 0.063 Uiso 0.219(7) 1 calc R U P B 2
H18C H 1.1378 -0.0489 0.3187 0.063 Uiso 0.219(7) 1 calc R U P B 2
O7A O 1.0725(9) 0.0842(15) 0.3001(10) 0.0422(9) Uani 0.219(7) 1 d D . P B 2
H7A H 1.0988 0.1298 0.3253 0.063 Uiso 0.219(7) 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 Cl1 2.3872(7) . ?
Ni1 O2 2.1233(17) 7_656 ?
Ni1 N3 2.094(2) . ?
Ni1 N8 2.094(2) 7_656 ?
Ni1 N1 2.020(2) . ?
Ni1 N2 2.088(2) . ?
O2 Ni1 2.1233(16) 7_656 ?
O2 C6 1.241(3) . ?
O1 C5 1.405(3) . ?
O1 C16 1.431(3) . ?
N3 C4 1.343(3) . ?
N3 C1 1.343(3) . ?
N8 Ni1 2.094(2) 7_656 ?
N8 C7 1.344(3) . ?
N8 C8 1.348(3) . ?
N1 C5 1.451(3) . ?
N1 C11 1.297(3) . ?
N9 C4 1.329(3) . ?
N9 C3 1.335(4) . ?
N6 C6 1.325(3) . ?
N6 C5 1.462(3) . ?
N6 H6 0.89(3) . ?
N2 C12 1.340(3) . ?
N2 C13 1.340(3) . ?
N7 C7 1.323(3) . ?
N7 C10 1.349(3) . ?
N5 H5A 0.8800 . ?
N5 H5B 0.8800 . ?
N5 C11 1.327(3) . ?
N4 C12 1.322(3) . ?
N4 C15 1.346(4) . ?
C4 C5 1.543(4) . ?
C6 C7 1.500(3) . ?
C12 C11 1.504(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.382(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.372(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C2 H2 0.9500 . ?
C2 C3 1.384(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.378(4) . ?
C3 H3 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.381(4) . ?
C10 H10 0.9500 . ?
C15 H15 0.9500 . ?
C15 C14 1.374(4) . ?
C14 H14 0.9500 . ?
O6 H6A 0.8704 . ?
O6 H6B 0.8704 . ?
O3 H3A 0.8700 . ?
O3 H3B 0.8700 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 O5 1.378(8) . ?
O5 H5 0.8400 . ?
O7 H7B 0.8701 . ?
O7 H7C 0.8699 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 O7A 1.392(10) . ?
O7A H7A 0.8400 . ?

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
O2 Ni1 Cl1 168.80(5) 7_656 . ?
N3 Ni1 Cl1 100.79(6) . . ?
N3 Ni1 O2 85.09(7) . 7_656 ?
N8 Ni1 Cl1 91.66(6) 7_656 . ?
N8 Ni1 O2 77.83(7) 7_656 7_656 ?
N8 Ni1 N3 100.30(8) 7_656 . ?
N1 Ni1 Cl1 97.77(6) . . ?
N1 Ni1 O2 92.68(7) . 7_656 ?
N1 Ni1 N3 79.10(8) . . ?
N1 Ni1 N8 170.50(8) . 7_656 ?
N1 Ni1 N2 79.41(8) . . ?
N2 Ni1 Cl1 89.47(6) . . ?
N2 Ni1 O2 88.49(8) . 7_656 ?
N2 Ni1 N3 157.23(8) . . ?
N2 Ni1 N8 99.65(8) . 7_656 ?
C6 O2 Ni1 114.48(14) . 7_656 ?
C5 O1 C16 115.54(18) . . ?
C4 N3 Ni1 115.21(17) . . ?
C1 N3 Ni1 126.87(17) . . ?
C1 N3 C4 116.5(2) . . ?
C7 N8 Ni1 114.63(15) . 7_656 ?
C7 N8 C8 115.6(2) . . ?
C8 N8 Ni1 129.65(17) . 7_656 ?
C5 N1 Ni1 119.62(16) . . ?
C11 N1 Ni1 117.59(17) . . ?
C11 N1 C5 122.8(2) . . ?
C4 N9 C3 116.5(2) . . ?
C6 N6 C5 123.0(2) . . ?
C6 N6 H6 121(2) . . ?
C5 N6 H6 115(2) . . ?
C12 N2 Ni1 112.60(17) . . ?
C13 N2 Ni1 130.87(18) . . ?
C13 N2 C12 116.5(2) . . ?
C7 N7 C10 115.5(2) . . ?
H5A N5 H5B 120.0 . . ?
C11 N5 H5A 120.0 . . ?
C11 N5 H5B 120.0 . . ?
C12 N4 C15 116.1(2) . . ?
N3 C4 C5 117.9(2) . . ?
N9 C4 N3 126.1(2) . . ?
N9 C4 C5 116.0(2) . . ?
O2 C6 N6 124.6(2) . . ?
O2 C6 C7 119.1(2) . . ?
N6 C6 C7 116.3(2) . . ?
N2 C12 C11 116.0(2) . . ?
N4 C12 N2 126.2(2) . . ?
N4 C12 C11 117.8(2) . . ?
N8 C7 C6 113.6(2) . . ?
N7 C7 N8 127.4(2) . . ?
N7 C7 C6 118.9(2) . . ?
N3 C1 H1 119.3 . . ?
N3 C1 C2 121.4(2) . . ?
C2 C1 H1 119.3 . . ?
O1 C5 N1 114.5(2) . . ?
O1 C5 N6 100.75(18) . . ?
O1 C5 C4 111.91(19) . . ?
N1 C5 N6 113.03(19) . . ?
N1 C5 C4 107.23(19) . . ?
N6 C5 C4 109.4(2) . . ?
N1 C11 N5 130.1(2) . . ?
N1 C11 C12 114.2(2) . . ?
N5 C11 C12 115.7(2) . . ?
N8 C8 H8 119.3 . . ?
N8 C8 C9 121.4(2) . . ?
C9 C8 H8 119.3 . . ?
O1 C16 H16A 109.5 . . ?
O1 C16 H16B 109.5 . . ?
O1 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C1 C2 H2 121.4 . . ?
C1 C2 C3 117.3(3) . . ?
C3 C2 H2 121.4 . . ?
C8 C9 H9 120.9 . . ?
C8 C9 C10 118.2(2) . . ?
C10 C9 H9 120.9 . . ?
N9 C3 C2 122.1(3) . . ?
N9 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
N2 C13 H13 119.1 . . ?
N2 C13 C14 121.8(3) . . ?
C14 C13 H13 119.1 . . ?
N7 C10 C9 121.8(2) . . ?
N7 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
N4 C15 H15 118.8 . . ?
N4 C15 C14 122.5(3) . . ?
C14 C15 H15 118.8 . . ?
C13 C14 H14 121.6 . . ?
C15 C14 C13 116.9(3) . . ?
C15 C14 H14 121.6 . . ?
H6A O6 H6B 104.5 . . ?
H3A O3 H3B 104.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O5 C17 H17A 109.5 . . ?
O5 C17 H17B 109.5 . . ?
O5 C17 H17C 109.5 . . ?
C17 O5 H5 109.5 . . ?
H7B O7 H7C 104.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O7A C18 H18A 109.5 . . ?
O7A C18 H18B 109.5 . . ?
O7A C18 H18C 109.5 . . ?
C18 O7A H7A 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O6 H6A O3 0.87 1.89 2.762(3) 174.1 3_545

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 O2 C6 N6 -174.89(19) 7_656 . . . ?
Ni1 O2 C6 C7 5.8(3) 7_656 . . . ?
Ni1 N3 C4 N9 170.32(18) . . . . ?
Ni1 N3 C4 C5 -8.7(3) . . . . ?
Ni1 N3 C1 C2 -166.20(19) . . . . ?
Ni1 N8 C7 N7 -174.0(2) 7_656 . . . ?
Ni1 N8 C7 C6 4.0(3) 7_656 . . . ?
Ni1 N8 C8 C9 175.0(2) 7_656 . . . ?
Ni1 N1 C5 O1 116.30(19) . . . . ?
Ni1 N1 C5 N6 -129.11(18) . . . . ?
Ni1 N1 C5 C4 -8.5(2) . . . . ?
Ni1 N1 C11 N5 -176.8(2) . . . . ?
Ni1 N1 C11 C12 3.4(3) . . . . ?
Ni1 N2 C12 N4 177.7(2) . . . . ?
Ni1 N2 C12 C11 -2.1(3) . . . . ?
Ni1 N2 C13 C14 -178.0(2) . . . . ?
O2 C6 C7 N8 -6.7(3) . . . . ?
O2 C6 C7 N7 171.5(2) . . . . ?
N3 C4 C5 O1 -115.4(2) . . . . ?
N3 C4 C5 N1 10.9(3) . . . . ?
N3 C4 C5 N6 133.9(2) . . . . ?
N3 C1 C2 C3 -2.5(4) . . . . ?
N8 C8 C9 C10 -1.3(4) . . . . ?
N9 C4 C5 O1 65.5(3) . . . . ?
N9 C4 C5 N1 -168.20(19) . . . . ?
N9 C4 C5 N6 -45.3(3) . . . . ?
N6 C6 C7 N8 173.9(2) . . . . ?
N6 C6 C7 N7 -7.9(3) . . . . ?
N2 C12 C11 N1 -0.8(3) . . . . ?
N2 C12 C11 N5 179.5(2) . . . . ?
N2 C13 C14 C15 0.2(4) . . . . ?
N4 C12 C11 N1 179.4(2) . . . . ?
N4 C12 C11 N5 -0.4(3) . . . . ?
N4 C15 C14 C13 0.5(5) . . . . ?
C4 N3 C1 C2 -0.4(3) . . . . ?
C4 N9 C3 C2 -1.2(4) . . . . ?
C6 N6 C5 O1 -164.4(2) . . . . ?
C6 N6 C5 N1 73.0(3) . . . . ?
C6 N6 C5 C4 -46.4(3) . . . . ?
C12 N2 C13 C14 -0.3(4) . . . . ?
C12 N4 C15 C14 -1.1(4) . . . . ?
C7 N8 C8 C9 -1.4(4) . . . . ?
C7 N7 C10 C9 -1.7(4) . . . . ?
C1 N3 C4 N9 2.8(3) . . . . ?
C1 N3 C4 C5 -176.22(19) . . . . ?
C1 C2 C3 N9 3.4(4) . . . . ?
C5 N1 C11 N5 3.4(4) . . . . ?
C5 N1 C11 C12 -176.31(19) . . . . ?
C5 N6 C6 O2 -1.6(4) . . . . ?
C5 N6 C6 C7 177.8(2) . . . . ?
C11 N1 C5 O1 -64.0(3) . . . . ?
C11 N1 C5 N6 50.6(3) . . . . ?
C11 N1 C5 C4 171.3(2) . . . . ?
C8 N8 C7 N7 3.0(4) . . . . ?
C8 N8 C7 C6 -179.0(2) . . . . ?
C8 C9 C10 N7 3.0(5) . . . . ?
C16 O1 C5 N1 -55.3(3) . . . . ?
C16 O1 C5 N6 -176.9(2) . . . . ?
C16 O1 C5 C4 67.0(3) . . . . ?
C3 N9 C4 N3 -2.0(3) . . . . ?
C3 N9 C4 C5 177.0(2) . . . . ?
C13 N2 C12 N4 -0.4(4) . . . . ?
C13 N2 C12 C11 179.7(2) . . . . ?
C10 N7 C7 N8 -1.4(4) . . . . ?
C10 N7 C7 C6 -179.3(2) . . . . ?
C15 N4 C12 N2 1.1(4) . . . . ?
C15 N4 C12 C11 -179.1(2) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
