# 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_complex1
_database_code_depnum_ccdc_archive 'CCDC 1486373'
_audit_update_record             
;
2016-06-17 deposited with the CCDC.	2025-11-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2012
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C11 H26 N4 Ni O4, 2(Cl O4)'
_chemical_formula_sum            'C11 H26 Cl2 N4 Ni O12'
_chemical_formula_weight         535.97

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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.4387(3)
_cell_length_b                   15.9252(5)
_cell_length_c                   14.3529(4)
_cell_angle_alpha                90
_cell_angle_beta                 108.2210(10)
_cell_angle_gamma                90
_cell_volume                     2049.25(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9819
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      30.07

_exptl_crystal_description       'irregular block'
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.737
_exptl_crystal_F_000             1112
_exptl_transmission_factor_min   0.767
_exptl_transmission_factor_max   0.822
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    1.276
_shelx_estimated_absorpt_T_min   0.713
_shelx_estimated_absorpt_T_max   0.746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.767
_exptl_absorpt_correction_T_max  0.822
_exptl_absorpt_process_details   
;
Bruker APEX2, SAINT and SADABS, version 2011.8-0; Bruker AXS Inc., 
Madison, Wisconsin, USA
;


_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37963
_diffrn_reflns_av_unetI/netI     0.0090
_diffrn_reflns_av_R_equivalents  0.0143
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.966
_diffrn_reflns_theta_max         30.093
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6028
_reflns_number_gt                5555
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0386P)²+2.0126P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6028
_refine_ls_number_parameters     271
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0311
_refine_ls_wR_factor_ref         0.0815
_refine_ls_wR_factor_gt          0.0793
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.30701(2) 0.70592(2) 0.49266(2) 0.01467(6) Uani 1 1 d . . . . .
O1 O 0.18738(13) 0.62240(7) 0.54659(9) 0.0231(2) Uani 1 1 d . . . . .
O2 O 0.44866(12) 0.61063(7) 0.48684(8) 0.0195(2) Uani 1 1 d . . . . .
O1W O 0.43636(14) 0.71781(8) 0.64238(8) 0.0247(2) Uani 1 1 d . . . . .
H1WA H 0.4652 0.6711 0.6633 0.030 Uiso 1 1 d R U . . .
H1WB H 0.5035 0.7499 0.6647 0.030 Uiso 1 1 d R U . . .
O2W O 0.18456(14) 0.66217(8) 0.35067(9) 0.0266(2) Uani 1 1 d . . . . .
H2WA H 0.2185 0.6153 0.3400 0.032 Uiso 1 1 d R U . . .
H2WB H 0.0880 0.6514 0.3381 0.032 Uiso 1 1 d R U . . .
N1 N 0.16756(15) 0.80850(8) 0.48495(10) 0.0208(2) Uani 1 1 d . . . . .
C2 C 0.14165(19) 0.84391(11) 0.38436(12) 0.0260(3) Uani 1 1 d . . . . .
H2A H 0.1123 0.9036 0.3836 0.031 Uiso 1 1 calc R U . . .
H2B H 0.0589 0.8132 0.3370 0.031 Uiso 1 1 calc R U . . .
C3 C 0.28420(19) 0.83672(10) 0.35278(12) 0.0241(3) Uani 1 1 d . . . . .
H3A H 0.2626 0.8021 0.2927 0.029 Uiso 1 1 calc R U . . .
H3B H 0.3146 0.8933 0.3376 0.029 Uiso 1 1 calc R U . . .
N4 N 0.40808(15) 0.79786(8) 0.43216(9) 0.0183(2) Uani 1 1 d . . . . .
C5 C 0.4804(2) 0.86407(10) 0.50519(13) 0.0257(3) Uani 1 1 d . . . . .
H5A H 0.5423 0.9002 0.4772 0.031 Uiso 1 1 calc R U . . .
H5B H 0.5475 0.8368 0.5646 0.031 Uiso 1 1 calc R U . . .
C6 C 0.3695(2) 0.91881(11) 0.53447(14) 0.0307(4) Uani 1 1 d . . . . .
H6A H 0.3241 0.9583 0.4800 0.037 Uiso 1 1 calc R U . . .
H6B H 0.4252 0.9527 0.5921 0.037 Uiso 1 1 calc R U . . .
C7 C 0.2440(2) 0.87321(10) 0.55956(13) 0.0273(3) Uani 1 1 d . . . . .
H7A H 0.2855 0.8455 0.6242 0.033 Uiso 1 1 calc R U . . .
H7B H 0.1694 0.9150 0.5652 0.033 Uiso 1 1 calc R U . . .
C11 C 0.02300(18) 0.78401(11) 0.49831(13) 0.0251(3) Uani 1 1 d . . . . .
H11A H -0.0357 0.7514 0.4404 0.030 Uiso 1 1 calc R U . . .
H11B H -0.0341 0.8355 0.5017 0.030 Uiso 1 1 calc R U . . .
C12 C 0.04129(19) 0.73169(11) 0.59072(12) 0.0243(3) Uani 1 1 d . . . . .
H12A H 0.1161 0.7592 0.6466 0.029 Uiso 1 1 calc R U . . .
H12B H -0.0548 0.7314 0.6050 0.029 Uiso 1 1 calc R U . . .
C13 C 0.08891(17) 0.64191(10) 0.58408(11) 0.0210(3) Uani 1 1 d . . . . .
N14 N 0.02152(18) 0.58377(10) 0.62083(13) 0.0322(3) Uani 1 1 d . . . . .
H14A H 0.0521 0.5323 0.6277 0.039 Uiso 1 1 d R U . . .
H14B H -0.0532 0.5984 0.6443 0.039 Uiso 1 1 d R U . . .
C21 C 0.51900(18) 0.76102(10) 0.38995(12) 0.0223(3) Uani 1 1 d . . . . .
H21A H 0.5723 0.8071 0.3687 0.027 Uiso 1 1 calc R U . . .
H21B H 0.4657 0.7278 0.3311 0.027 Uiso 1 1 calc R U . . .
C22 C 0.63338(17) 0.70449(10) 0.46183(12) 0.0209(3) Uani 1 1 d . . . . .
H22A H 0.7217 0.6983 0.4392 0.025 Uiso 1 1 calc R U . . .
H22B H 0.6664 0.7317 0.5271 0.025 Uiso 1 1 calc R U . . .
C23 C 0.57218(16) 0.61891(9) 0.47147(10) 0.0179(3) Uani 1 1 d . . . . .
N24 N 0.65213(16) 0.55302(9) 0.46466(12) 0.0263(3) Uani 1 1 d . . . . .
H24A H 0.6176 0.5048 0.4684 0.032 Uiso 1 1 d R U . . .
H24B H 0.7251 0.5598 0.4458 0.032 Uiso 1 1 d R U . . .
Cl1 Cl 0.78295(4) 0.88414(2) 0.74945(3) 0.02307(8) Uani 1 1 d . . . . .
O1P O 0.65176(19) 0.83956(13) 0.75056(11) 0.0504(4) Uani 1 1 d . . . . .
O2P O 0.7447(3) 0.96086(13) 0.70108(17) 0.0787(8) Uani 1 1 d . . . . .
O3P O 0.87546(15) 0.89889(10) 0.84999(10) 0.0362(3) Uani 1 1 d . . . . .
O4P O 0.8653(3) 0.83449(18) 0.7035(2) 0.0934(9) Uani 1 1 d . . . . .
Cl2 Cl 0.27403(5) 0.43447(3) 0.24526(3) 0.02816(9) Uani 1 1 d . . . . .
O5P O 0.2113(4) 0.51014(15) 0.26659(18) 0.0956(10) Uani 1 1 d . . . . .
O6P O 0.2220(2) 0.42179(12) 0.14241(11) 0.0482(4) Uani 1 1 d . . . . .
O7P O 0.2262(2) 0.36633(13) 0.29468(14) 0.0539(5) Uani 1 1 d . . . . .
O8P O 0.43416(19) 0.43622(12) 0.27656(15) 0.0581(5) 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 O2 2.0413(11) . ?
Ni1 O1 2.0469(11) . ?
Ni1 N1 2.0791(13) . ?
Ni1 N4 2.0799(13) . ?
Ni1 O2W 2.1217(12) . ?
Ni1 O1W 2.1222(12) . ?
O1 C13 1.2501(18) . ?
O2 C23 1.2595(17) . ?
O1W H1WA 0.8165 . ?
O1W H1WB 0.7987 . ?
O2W H2WA 0.8446 . ?
O2W H2WB 0.8884 . ?
N1 C11 1.488(2) . ?
N1 C2 1.497(2) . ?
N1 C7 1.499(2) . ?
C2 C3 1.553(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 N4 1.488(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
N4 C21 1.485(2) . ?
N4 C5 1.493(2) . ?
C5 C6 1.519(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.525(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C11 C12 1.530(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.511(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 N14 1.323(2) . ?
N14 H14A 0.8651 . ?
N14 H14B 0.9016 . ?
C21 C22 1.531(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.504(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 N24 1.314(2) . ?
N24 H24A 0.8419 . ?
N24 H24B 0.8226 . ?
Cl1 O2P 1.3957(18) . ?
Cl1 O4P 1.4089(19) . ?
Cl1 O1P 1.4318(15) . ?
Cl1 O3P 1.4532(14) . ?
Cl2 O6P 1.4170(15) . ?
Cl2 O5P 1.4179(19) . ?
Cl2 O8P 1.4361(17) . ?
Cl2 O7P 1.4437(17) . ?

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 O1 88.75(4) . . ?
O2 Ni1 N1 173.61(5) . . ?
O1 Ni1 N1 96.65(5) . . ?
O2 Ni1 N4 96.57(5) . . ?
O1 Ni1 N4 174.03(5) . . ?
N1 Ni1 N4 77.87(5) . . ?
O2 Ni1 O2W 83.32(5) . . ?
O1 Ni1 O2W 87.17(5) . . ?
N1 Ni1 O2W 93.51(5) . . ?
N4 Ni1 O2W 90.77(5) . . ?
O2 Ni1 O1W 86.04(5) . . ?
O1 Ni1 O1W 83.44(5) . . ?
N1 Ni1 O1W 97.93(5) . . ?
N4 Ni1 O1W 99.57(5) . . ?
O2W Ni1 O1W 165.95(5) . . ?
C13 O1 Ni1 125.00(10) . . ?
C23 O2 Ni1 125.69(10) . . ?
Ni1 O1W H1WA 108.1 . . ?
Ni1 O1W H1WB 126.6 . . ?
H1WA O1W H1WB 107.7 . . ?
Ni1 O2W H2WA 109.9 . . ?
Ni1 O2W H2WB 118.3 . . ?
H2WA O2W H2WB 102.5 . . ?
C11 N1 C2 110.07(13) . . ?
C11 N1 C7 110.14(13) . . ?
C2 N1 C7 109.09(13) . . ?
C11 N1 Ni1 112.20(10) . . ?
C2 N1 Ni1 104.90(10) . . ?
C7 N1 Ni1 110.29(10) . . ?
N1 C2 C3 111.02(13) . . ?
N1 C2 H2A 109.4 . . ?
C3 C2 H2A 109.4 . . ?
N1 C2 H2B 109.4 . . ?
C3 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
N4 C3 C2 110.62(13) . . ?
N4 C3 H3A 109.5 . . ?
C2 C3 H3A 109.5 . . ?
N4 C3 H3B 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
C21 N4 C3 109.72(12) . . ?
C21 N4 C5 109.86(13) . . ?
C3 N4 C5 108.73(12) . . ?
C21 N4 Ni1 111.48(9) . . ?
C3 N4 Ni1 105.02(9) . . ?
C5 N4 Ni1 111.89(10) . . ?
N4 C5 C6 113.34(14) . . ?
N4 C5 H5A 108.9 . . ?
C6 C5 H5A 108.9 . . ?
N4 C5 H5B 108.9 . . ?
C6 C5 H5B 108.9 . . ?
H5A C5 H5B 107.7 . . ?
C5 C6 C7 116.44(14) . . ?
C5 C6 H6A 108.2 . . ?
C7 C6 H6A 108.2 . . ?
C5 C6 H6B 108.2 . . ?
C7 C6 H6B 108.2 . . ?
H6A C6 H6B 107.3 . . ?
N1 C7 C6 113.25(14) . . ?
N1 C7 H7A 108.9 . . ?
C6 C7 H7A 108.9 . . ?
N1 C7 H7B 108.9 . . ?
C6 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
N1 C11 C12 113.27(13) . . ?
N1 C11 H11A 108.9 . . ?
C12 C11 H11A 108.9 . . ?
N1 C11 H11B 108.9 . . ?
C12 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
C13 C12 C11 114.58(13) . . ?
C13 C12 H12A 108.6 . . ?
C11 C12 H12A 108.6 . . ?
C13 C12 H12B 108.6 . . ?
C11 C12 H12B 108.6 . . ?
H12A C12 H12B 107.6 . . ?
O1 C13 N14 120.83(15) . . ?
O1 C13 C12 122.57(14) . . ?
N14 C13 C12 116.60(14) . . ?
C13 N14 H14A 121.6 . . ?
C13 N14 H14B 119.9 . . ?
H14A N14 H14B 118.3 . . ?
N4 C21 C22 113.33(12) . . ?
N4 C21 H21A 108.9 . . ?
C22 C21 H21A 108.9 . . ?
N4 C21 H21B 108.9 . . ?
C22 C21 H21B 108.9 . . ?
H21A C21 H21B 107.7 . . ?
C23 C22 C21 112.63(13) . . ?
C23 C22 H22A 109.1 . . ?
C21 C22 H22A 109.1 . . ?
C23 C22 H22B 109.1 . . ?
C21 C22 H22B 109.1 . . ?
H22A C22 H22B 107.8 . . ?
O2 C23 N24 120.94(14) . . ?
O2 C23 C22 120.95(13) . . ?
N24 C23 C22 118.10(13) . . ?
C23 N24 H24A 118.7 . . ?
C23 N24 H24B 118.6 . . ?
H24A N24 H24B 121.4 . . ?
O2P Cl1 O4P 110.67(19) . . ?
O2P Cl1 O1P 110.47(14) . . ?
O4P Cl1 O1P 109.43(14) . . ?
O2P Cl1 O3P 109.51(11) . . ?
O4P Cl1 O3P 107.89(15) . . ?
O1P Cl1 O3P 108.80(9) . . ?
O6P Cl2 O5P 108.29(13) . . ?
O6P Cl2 O8P 108.47(12) . . ?
O5P Cl2 O8P 112.70(17) . . ?
O6P Cl2 O7P 110.18(12) . . ?
O5P Cl2 O7P 108.48(16) . . ?
O8P Cl2 O7P 108.72(10) . . ?

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
C11 N1 C2 C3 -157.24(13) . . . . ?
C7 N1 C2 C3 81.80(16) . . . . ?
Ni1 N1 C2 C3 -36.35(15) . . . . ?
N1 C2 C3 N4 -0.97(19) . . . . ?
C2 C3 N4 C21 157.77(13) . . . . ?
C2 C3 N4 C5 -82.06(16) . . . . ?
C2 C3 N4 Ni1 37.85(14) . . . . ?
C21 N4 C5 C6 166.59(13) . . . . ?
C3 N4 C5 C6 46.51(18) . . . . ?
Ni1 N4 C5 C6 -69.03(15) . . . . ?
N4 C5 C6 C7 46.6(2) . . . . ?
C11 N1 C7 C6 -164.26(14) . . . . ?
C2 N1 C7 C6 -43.36(18) . . . . ?
Ni1 N1 C7 C6 71.35(16) . . . . ?
C5 C6 C7 N1 -48.2(2) . . . . ?
C2 N1 C11 C12 168.59(13) . . . . ?
C7 N1 C11 C12 -71.08(17) . . . . ?
Ni1 N1 C11 C12 52.19(16) . . . . ?
N1 C11 C12 C13 -74.21(18) . . . . ?
Ni1 O1 C13 N14 -177.14(13) . . . . ?
Ni1 O1 C13 C12 2.4(2) . . . . ?
C11 C12 C13 O1 42.6(2) . . . . ?
C11 C12 C13 N14 -137.84(16) . . . . ?
C3 N4 C21 C22 -168.30(13) . . . . ?
C5 N4 C21 C22 72.22(16) . . . . ?
Ni1 N4 C21 C22 -52.39(15) . . . . ?
N4 C21 C22 C23 78.30(17) . . . . ?
Ni1 O2 C23 N24 -176.84(11) . . . . ?
Ni1 O2 C23 C22 4.0(2) . . . . ?
C21 C22 C23 O2 -49.44(19) . . . . ?
C21 C22 C23 N24 131.42(15) . . . . ?

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
O1W H1WA O8P 0.82 2.01 2.824(2) 171.6 3_666
O1W H1WB O1P 0.80 2.11 2.8861(19) 165.2 .
O2W H2WA O5P 0.84 1.97 2.752(2) 153.8 .
O2W H2WB O3P 0.89 2.22 3.072(2) 161.8 4_475
O2W H2WB O4P 0.89 2.38 3.092(3) 137.4 4_475
N14 H14A O3P 0.87 2.22 3.088(2) 177.3 2_646
N14 H14B O7P 0.90 2.16 3.057(2) 178.0 3_566
N24 H24A O2 0.84 2.11 2.9318(18) 166.6 3_666
N24 H24B O3P 0.82 2.36 3.148(2) 161.4 4_575

_refine_diff_density_max         0.917
_refine_diff_density_min         -0.991
_refine_diff_density_rms         0.068

_shelxl_version_number           2012-9



_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_solvent_exptl_crystal_recrystallization_method Methanol
