# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2024

####################################################################### 
# 
# 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_exp_8879
_database_code_depnum_ccdc_archive 'CCDC 2323287'
loop_
_audit_author_name
_audit_author_address
'Baolong Kuang'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2024-06-11 deposited with the CCDC.	2024-06-24 downloaded from the CCDC.
;
_audit_creation_date             2024-05-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C12 H16 N8 Ni O8, 2(Cl O4)'
_chemical_formula_sum            'C12 H16 Cl2 N8 Ni O16'
_chemical_formula_weight         657.94
_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'

_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_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   10.1017(4)
_cell_length_b                   15.6632(7)
_cell_length_c                   14.8448(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.269(5)
_cell_angle_gamma                90.00
_cell_volume                     2265.91(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2911
_cell_measurement_temperature    120.65(10)
_cell_measurement_theta_max      27.9420
_cell_measurement_theta_min      3.9550
_exptl_absorpt_coefficient_mu    1.192
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82393
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.929
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.17
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_unetI/netI     0.0563
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11196
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.96
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.65(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0971
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9971
_diffrn_measured_fraction_theta_max 0.8237
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   10.00   76.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       16.0852   57.0000   90.0000 66

#__ type_ start__ end____ width___ exp.time_
  2 omega   51.00   83.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       16.0852   57.0000  120.0000 32

#__ type_ start__ end____ width___ exp.time_
  3 omega  -19.00   41.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       16.0852  -99.0000    0.0000 60

#__ type_ start__ end____ width___ exp.time_
  4 omega  -10.00   24.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.0070  -99.0000 -150.0000 34

#__ type_ start__ end____ width___ exp.time_
  5 omega   19.00   78.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       16.0852   57.0000 -150.0000 59
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0410816000
_diffrn_orient_matrix_UB_12      0.0173946000
_diffrn_orient_matrix_UB_13      0.0422883000
_diffrn_orient_matrix_UB_21      0.0496060000
_diffrn_orient_matrix_UB_22      -0.0325249000
_diffrn_orient_matrix_UB_23      0.0017988000
_diffrn_orient_matrix_UB_31      0.0340164000
_diffrn_orient_matrix_UB_32      0.0263171000
_diffrn_orient_matrix_UB_33      -0.0256998000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3479
_reflns_number_total             4358
_reflns_odcompleteness_completeness 99.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.07
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'A short history of SHELX (Sheldrick, 2007)'
_refine_diff_density_max         0.474
_refine_diff_density_min         -0.762
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         4358
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0450
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0444P)²+2.4259P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1012
_refine_ls_wR_factor_ref         0.1115
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H9(0.025) H5(0.022) H2(0.024) H3(0.026) H3A(0.025) H3B(0.025)
 H1(0.029) H6(0.027) H6A(0.023) H6B(0.023) H10(0.03) H4(0.028) H4A(0.036)
 H12(0.025) H11(0.033) H5A(0.029)
 Fixed X: H9(0.3277) H5(0.5733) H2(0.8562) H3(1.0969) H3A(0.6442) H3B(0.7193)
 H1(1.3985) H6(1.075) H6A(0.712) H6B(0.7883) H10(0.1161) H4(1.3151) H4A(0.0501)
 H12(0.3882) H11(0.1742) H5A(1.2924)
 Fixed Y: H9(0.0568) H5(0.0724) H2(0.1554) H3(0.1888) H3A(0.1566) H3B(0.2286)
 H1(0.0266) H6(-0.0394) H6A(0.0002) H6B(0.0722) H10(0.1047) H4(0.1531)
 H4A(0.2353) H12(0.285) H11(0.3272) H5A(-0.0705)
 Fixed Z: H9(0.3916) H5(0.4315) H2(0.0407) H3(0.0813) H3A(0.07) H3B(0.1222)
 H1(0.1235) H6(0.2025) H6A(0.3523) H6B(0.4036) H10(0.4025) H4(0.0708)
 H4A(0.3518) H12(0.2825) H11(0.2943) H5A(0.1871)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.71690(4) 0.11344(3) 0.23678(3) 0.01444(14) Uani 1 1 d . . .
Cl2 Cl 1.04189(9) -0.11310(5) 0.40677(6) 0.0229(2) Uani 1 1 d . . .
Cl1 Cl 0.49508(10) 0.35515(6) 0.10990(6) 0.0280(2) Uani 1 1 d . . .
C9 C 0.2975(4) 0.1114(2) 0.3716(2) 0.0210(8) Uani 1 1 d . . .
H9 H 0.3277 0.0568 0.3916 0.025 Uiso 1 1 calc R . .
O10 O 0.5188(3) 0.42722(15) 0.05515(17) 0.0269(6) Uani 1 1 d . . .
O5 O 0.7137(3) 0.26808(18) 0.40655(17) 0.0306(6) Uani 1 1 d . . .
O1 O 0.9012(2) 0.07647(15) 0.23276(15) 0.0189(5) Uani 1 1 d . . .
N5 N 0.5924(3) 0.08659(18) 0.3803(2) 0.0183(6) Uani 1 1 d . . .
H5 H 0.5733 0.0724 0.4315 0.022 Uiso 1 1 calc R . .
O7 O 0.7337(3) -0.05132(18) 0.08790(18) 0.0317(6) Uani 1 1 d . . .
N2 N 0.8401(3) 0.14379(18) 0.09343(19) 0.0201(6) Uani 1 1 d . . .
H2 H 0.8562 0.1554 0.0407 0.024 Uiso 1 1 calc R . .
N7 N 0.8233(3) 0.27415(18) 0.38460(19) 0.0195(6) Uani 1 1 d . . .
O6 O 0.5827(2) -0.00008(16) 0.15405(17) 0.0254(6) Uani 1 1 d . . .
N8 N 0.6135(3) -0.04846(18) 0.0927(2) 0.0217(7) Uani 1 1 d . . .
C3 C 1.1354(4) 0.1363(2) 0.1031(2) 0.0220(8) Uani 1 1 d . . .
H3 H 1.0969 0.1888 0.0813 0.026 Uiso 1 1 calc R . .
C1 C 0.9271(3) 0.0992(2) 0.1584(2) 0.0189(7) Uani 1 1 d . . .
N3 N 0.7188(3) 0.17153(19) 0.11550(19) 0.0212(7) Uani 1 1 d . . .
H3A H 0.6442 0.1566 0.0700 0.025 Uiso 1 1 calc R . .
H3B H 0.7193 0.2286 0.1222 0.025 Uiso 1 1 calc R . .
O16 O 1.1533(4) -0.0543(2) 0.4262(3) 0.0631(10) Uani 1 1 d . . .
O8 O 0.5204(3) -0.09036(17) 0.04013(19) 0.0333(7) Uani 1 1 d . . .
C8 C 0.3794(3) 0.1660(2) 0.3347(2) 0.0167(7) Uani 1 1 d . . .
N1 N 1.3177(3) 0.0391(2) 0.1281(2) 0.0239(7) Uani 1 1 d . . .
H1 H 1.3985 0.0266 0.1235 0.029 Uiso 1 1 calc R . .
C7 C 0.5108(3) 0.1367(2) 0.3179(2) 0.0157(7) Uani 1 1 d . . .
O2 O 0.5377(2) 0.15726(15) 0.24346(15) 0.0188(5) Uani 1 1 d . . .
O3 O 0.8473(2) 0.22857(15) 0.32035(16) 0.0220(5) Uani 1 1 d . . .
O11 O 0.4642(3) 0.28164(17) 0.0523(2) 0.0444(8) Uani 1 1 d . . .
C6 C 1.1219(4) -0.0003(2) 0.1753(2) 0.0226(8) Uani 1 1 d . . .
H6 H 1.0750 -0.0394 0.2025 0.027 Uiso 1 1 calc R . .
N6 N 0.7135(3) 0.05742(18) 0.35830(19) 0.0188(6) Uani 1 1 d . . .
H6A H 0.7120 0.0002 0.3523 0.023 Uiso 1 1 calc R . .
H6B H 0.7883 0.0722 0.4036 0.023 Uiso 1 1 calc R . .
C2 C 1.0629(3) 0.0779(2) 0.1427(2) 0.0179(7) Uani 1 1 d . . .
C10 C 0.1719(4) 0.1399(3) 0.3779(2) 0.0250(8) Uani 1 1 d . . .
H10 H 0.1161 0.1047 0.4025 0.030 Uiso 1 1 calc R . .
O14 O 1.0685(3) -0.1792(2) 0.3484(2) 0.0596(10) Uani 1 1 d . . .
C4 C 1.2648(4) 0.1150(2) 0.0967(2) 0.0237(8) Uani 1 1 d . . .
H4 H 1.3151 0.1531 0.0708 0.028 Uiso 1 1 calc R . .
N4 N 0.1298(3) 0.2187(2) 0.3483(2) 0.0297(8) Uani 1 1 d . . .
H4A H 0.0501 0.2353 0.3518 0.036 Uiso 1 1 calc R . .
C12 C 0.3337(4) 0.2479(2) 0.3061(2) 0.0212(8) Uani 1 1 d . . .
H12 H 0.3882 0.2850 0.2825 0.025 Uiso 1 1 calc R . .
O13 O 1.0324(4) -0.1481(3) 0.4931(2) 0.0669(11) Uani 1 1 d . . .
O12 O 0.6160(4) 0.33769(19) 0.1820(2) 0.0628(11) Uani 1 1 d . . .
C11 C 0.2068(4) 0.2728(2) 0.3135(3) 0.0278(9) Uani 1 1 d . . .
H11 H 0.1742 0.3272 0.2943 0.033 Uiso 1 1 calc R . .
O15 O 0.9176(3) -0.0726(2) 0.3602(2) 0.0555(9) Uani 1 1 d . . .
O4 O 0.9148(2) 0.32540(15) 0.42571(16) 0.0244(6) Uani 1 1 d . . .
C5 C 1.2513(4) -0.0184(2) 0.1664(2) 0.0241(8) Uani 1 1 d . . .
H5A H 1.2924 -0.0705 0.1871 0.029 Uiso 1 1 calc R . .
O9 O 0.3874(5) 0.3760(2) 0.1494(3) 0.0955(18) Uani 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 O1 1.965(2) . ?
Ni1 O6 2.373(2) . ?
Ni1 N3 2.022(3) . ?
Ni1 O2 1.963(2) . ?
Ni1 O3 2.380(2) . ?
Ni1 N6 2.014(3) . ?
Cl2 O16 1.424(3) . ?
Cl2 O14 1.421(3) . ?
Cl2 O13 1.420(3) . ?
Cl2 O15 1.414(3) . ?
Cl1 O10 1.447(3) . ?
Cl1 O11 1.419(3) . ?
Cl1 O12 1.422(3) . ?
Cl1 O9 1.403(3) . ?
C9 H9 0.9300 . ?
C9 C8 1.398(5) . ?
C9 C10 1.371(5) . ?
O5 N7 1.237(4) . ?
O1 C1 1.251(4) . ?
N5 H5 0.8600 . ?
N5 C7 1.324(4) . ?
N5 N6 1.422(4) . ?
O7 N8 1.235(4) . ?
N2 H2 0.8600 . ?
N2 C1 1.321(4) . ?
N2 N3 1.418(4) . ?
N7 O3 1.265(3) . ?
N7 O4 1.255(4) . ?
O6 N8 1.284(4) . ?
N8 O8 1.241(4) . ?
C3 H3 0.9300 . ?
C3 C2 1.395(5) . ?
C3 C4 1.377(5) . ?
C1 C2 1.489(5) . ?
N3 H3A 0.9000 . ?
N3 H3B 0.9000 . ?
C8 C7 1.487(4) . ?
C8 C12 1.390(5) . ?
N1 H1 0.8600 . ?
N1 C4 1.336(5) . ?
N1 C5 1.336(5) . ?
C7 O2 1.248(4) . ?
C6 H6 0.9300 . ?
C6 C2 1.392(5) . ?
C6 C5 1.377(5) . ?
N6 H6A 0.9000 . ?
N6 H6B 0.9000 . ?
C10 H10 0.9300 . ?
C10 N4 1.342(5) . ?
C4 H4 0.9300 . ?
N4 H4A 0.8600 . ?
N4 C11 1.343(5) . ?
C12 H12 0.9300 . ?
C12 C11 1.372(5) . ?
C11 H11 0.9300 . ?
C5 H5A 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
O1 Ni1 O6 100.37(9) . . ?
O1 Ni1 N3 82.80(10) . . ?
O1 Ni1 O3 80.81(9) . . ?
O1 Ni1 N6 97.96(10) . . ?
O6 Ni1 O3 178.82(8) . . ?
N3 Ni1 O6 90.82(11) . . ?
N3 Ni1 O3 89.40(10) . . ?
O2 Ni1 O1 176.47(10) . . ?
O2 Ni1 O6 83.08(9) . . ?
O2 Ni1 N3 96.46(10) . . ?
O2 Ni1 O3 95.74(9) . . ?
O2 Ni1 N6 82.74(10) . . ?
N6 Ni1 O6 89.72(10) . . ?
N6 Ni1 N3 178.98(11) . . ?
N6 Ni1 O3 90.05(10) . . ?
O14 Cl2 O16 109.2(2) . . ?
O13 Cl2 O16 107.7(2) . . ?
O13 Cl2 O14 109.7(2) . . ?
O15 Cl2 O16 111.2(2) . . ?
O15 Cl2 O14 108.4(2) . . ?
O15 Cl2 O13 110.7(2) . . ?
O11 Cl1 O10 109.69(16) . . ?
O11 Cl1 O12 107.85(19) . . ?
O12 Cl1 O10 109.64(19) . . ?
O9 Cl1 O10 108.32(18) . . ?
O9 Cl1 O11 111.6(3) . . ?
O9 Cl1 O12 109.7(3) . . ?
C8 C9 H9 120.6 . . ?
C10 C9 H9 120.6 . . ?
C10 C9 C8 118.7(3) . . ?
C1 O1 Ni1 111.3(2) . . ?
C7 N5 H5 121.8 . . ?
C7 N5 N6 116.4(3) . . ?
N6 N5 H5 121.8 . . ?
C1 N2 H2 121.9 . . ?
C1 N2 N3 116.3(3) . . ?
N3 N2 H2 121.9 . . ?
O5 N7 O3 121.2(3) . . ?
O5 N7 O4 121.1(3) . . ?
O4 N7 O3 117.7(3) . . ?
N8 O6 Ni1 126.7(2) . . ?
O7 N8 O6 119.2(3) . . ?
O7 N8 O8 122.6(3) . . ?
O8 N8 O6 118.2(3) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C4 C3 C2 118.9(3) . . ?
O1 C1 N2 122.8(3) . . ?
O1 C1 C2 119.4(3) . . ?
N2 C1 C2 117.8(3) . . ?
Ni1 N3 H3A 110.5 . . ?
Ni1 N3 H3B 110.5 . . ?
N2 N3 Ni1 106.21(19) . . ?
N2 N3 H3A 110.5 . . ?
N2 N3 H3B 110.5 . . ?
H3A N3 H3B 108.7 . . ?
C9 C8 C7 121.6(3) . . ?
C12 C8 C9 120.0(3) . . ?
C12 C8 C7 118.2(3) . . ?
C4 N1 H1 118.3 . . ?
C5 N1 H1 118.3 . . ?
C5 N1 C4 123.3(3) . . ?
N5 C7 C8 119.0(3) . . ?
O2 C7 N5 122.2(3) . . ?
O2 C7 C8 118.7(3) . . ?
C7 O2 Ni1 111.9(2) . . ?
N7 O3 Ni1 129.1(2) . . ?
C2 C6 H6 120.7 . . ?
C5 C6 H6 120.7 . . ?
C5 C6 C2 118.6(3) . . ?
Ni1 N6 H6A 110.4 . . ?
Ni1 N6 H6B 110.4 . . ?
N5 N6 Ni1 106.54(19) . . ?
N5 N6 H6A 110.4 . . ?
N5 N6 H6B 110.4 . . ?
H6A N6 H6B 108.6 . . ?
C3 C2 C1 121.8(3) . . ?
C6 C2 C3 119.9(3) . . ?
C6 C2 C1 118.0(3) . . ?
C9 C10 H10 120.1 . . ?
N4 C10 C9 119.8(3) . . ?
N4 C10 H10 120.1 . . ?
C3 C4 H4 120.3 . . ?
N1 C4 C3 119.4(3) . . ?
N1 C4 H4 120.3 . . ?
C10 N4 H4A 118.6 . . ?
C10 N4 C11 122.7(3) . . ?
C11 N4 H4A 118.6 . . ?
C8 C12 H12 120.6 . . ?
C11 C12 C8 118.7(3) . . ?
C11 C12 H12 120.6 . . ?
N4 C11 C12 119.9(3) . . ?
N4 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
N1 C5 C6 119.8(3) . . ?
N1 C5 H5A 120.1 . . ?
C6 C5 H5A 120.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 O1 C1 N2 1.3(4) . . . . ?
Ni1 O1 C1 C2 179.3(2) . . . . ?
Ni1 O6 N8 O7 16.9(4) . . . . ?
Ni1 O6 N8 O8 -162.8(2) . . . . ?
C9 C8 C7 N5 -40.4(5) . . . . ?
C9 C8 C7 O2 136.6(3) . . . . ?
C9 C8 C12 C11 -1.1(5) . . . . ?
C9 C10 N4 C11 -1.1(5) . . . . ?
O5 N7 O3 Ni1 -7.3(4) . . . . ?
O1 Ni1 O6 N8 -25.7(3) . . . . ?
O1 Ni1 N3 N2 6.9(2) . . . . ?
O1 Ni1 O2 C7 -97.2(15) . . . . ?
O1 Ni1 O3 N7 -149.7(3) . . . . ?
O1 Ni1 N6 N5 172.40(19) . . . . ?
O1 C1 C2 C3 -138.6(3) . . . . ?
O1 C1 C2 C6 36.7(5) . . . . ?
N5 C7 O2 Ni1 -4.0(4) . . . . ?
N2 C1 C2 C3 39.5(5) . . . . ?
N2 C1 C2 C6 -145.3(3) . . . . ?
O6 Ni1 O1 C1 84.7(2) . . . . ?
O6 Ni1 N3 N2 -93.4(2) . . . . ?
O6 Ni1 O2 C7 95.1(2) . . . . ?
O6 Ni1 O3 N7 27(4) . . . . ?
O6 Ni1 N6 N5 -87.2(2) . . . . ?
C1 N2 N3 Ni1 -8.4(3) . . . . ?
N3 Ni1 O1 C1 -4.9(2) . . . . ?
N3 Ni1 O6 N8 57.2(3) . . . . ?
N3 Ni1 O2 C7 -174.8(2) . . . . ?
N3 Ni1 O3 N7 127.5(3) . . . . ?
N3 Ni1 N6 N5 35(7) . . . . ?
N3 N2 C1 O1 5.3(5) . . . . ?
N3 N2 C1 C2 -172.7(3) . . . . ?
C8 C9 C10 N4 0.3(5) . . . . ?
C8 C7 O2 Ni1 179.1(2) . . . . ?
C8 C12 C11 N4 0.4(5) . . . . ?
C7 N5 N6 Ni1 3.4(3) . . . . ?
C7 C8 C12 C11 174.2(3) . . . . ?
O2 Ni1 O1 C1 -83.0(15) . . . . ?
O2 Ni1 O6 N8 153.6(3) . . . . ?
O2 Ni1 N3 N2 -176.6(2) . . . . ?
O2 Ni1 O3 N7 31.1(3) . . . . ?
O2 Ni1 N6 N5 -4.11(19) . . . . ?
O3 Ni1 O1 C1 -95.4(2) . . . . ?
O3 Ni1 O6 N8 158(4) . . . . ?
O3 Ni1 N3 N2 87.7(2) . . . . ?
O3 Ni1 O2 C7 -84.8(2) . . . . ?
O3 Ni1 N6 N5 91.7(2) . . . . ?
N6 Ni1 O1 C1 175.8(2) . . . . ?
N6 Ni1 O6 N8 -123.7(3) . . . . ?
N6 Ni1 N3 N2 145(7) . . . . ?
N6 Ni1 O2 C7 4.5(2) . . . . ?
N6 Ni1 O3 N7 -51.6(3) . . . . ?
N6 N5 C7 C8 177.1(3) . . . . ?
N6 N5 C7 O2 0.2(5) . . . . ?
C2 C3 C4 N1 0.3(5) . . . . ?
C2 C6 C5 N1 0.7(5) . . . . ?
C10 C9 C8 C7 -174.4(3) . . . . ?
C10 C9 C8 C12 0.8(5) . . . . ?
C10 N4 C11 C12 0.7(5) . . . . ?
C4 C3 C2 C1 175.3(3) . . . . ?
C4 C3 C2 C6 0.2(5) . . . . ?
C4 N1 C5 C6 -0.3(5) . . . . ?
C12 C8 C7 N5 144.4(3) . . . . ?
C12 C8 C7 O2 -38.7(4) . . . . ?
O4 N7 O3 Ni1 172.3(2) . . . . ?
C5 N1 C4 C3 -0.3(5) . . . . ?
C5 C6 C2 C3 -0.7(5) . . . . ?
C5 C6 C2 C1 -176.0(3) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
