# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_Compound5
_database_code_depnum_ccdc_archive 'CCDC 1444033'
_audit_update_record             
;
2015-12-23 deposited with the CCDC.
2016-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C6 H14 N8 Ni O2'
_chemical_formula_sum            'C6 H14 N8 Ni O2'
_chemical_formula_weight         288.96

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'
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                   7.8530(12)
_cell_length_b                   8.1074(13)
_cell_length_c                   9.7290(15)
_cell_angle_alpha                90
_cell_angle_beta                 105.589(6)
_cell_angle_gamma                90
_cell_volume                     596.63(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    932
_cell_measurement_theta_min      2.63
_cell_measurement_theta_max      26.01

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_F_000             300
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.297
_exptl_crystal_size_mid          0.165
_exptl_crystal_size_min          0.115
_exptl_absorpt_coefficient_mu    1.632
_shelx_estimated_absorpt_T_min   0.643
_shelx_estimated_absorpt_T_max   0.834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.731
_exptl_absorpt_correction_T_max  0.829
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5824
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.693
_diffrn_reflns_theta_max         27.087
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             1282
_reflns_number_gt                1023
_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    'SIR97 (Giacovazzo et al, 1997)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury CSD 3.5.1'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_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)+(0.0314P)²+0.0587P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1282
_refine_ls_number_parameters     92
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0251
_refine_ls_wR_factor_ref         0.0632
_refine_ls_wR_factor_gt          0.0593
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2581(2) 0.7871(2) 0.8122(2) 0.0193(4) Uani 1 1 d . . . . .
C2 C 0.3409(3) 1.0100(2) 0.6974(2) 0.0202(4) Uani 1 1 d . . . . .
C3 C 0.0565(3) 0.5959(3) 0.6635(2) 0.0417(7) Uani 1 1 d . . . . .
H3A H -0.0164 0.6854 0.6165 0.063 Uiso 1 1 calc R U . . .
H3B H -0.0170 0.5046 0.6737 0.063 Uiso 1 1 calc R U . . .
H3C H 0.1345 0.5625 0.6078 0.063 Uiso 1 1 calc R U . . .
N1 N 0.3454(2) 0.8261(2) 0.94199(18) 0.0205(4) Uani 1 1 d . . . . .
N2 N 0.2567(2) 0.8632(2) 0.69101(17) 0.0202(4) Uani 1 1 d . . . . .
N3 N 0.3143(3) 1.0850(2) 0.56918(19) 0.0299(4) Uani 1 1 d D . . . .
N4 N 0.4401(2) 1.0780(2) 0.81373(17) 0.0221(4) Uani 1 1 d . . . . .
O1 O 0.15914(19) 0.64894(18) 0.80255(14) 0.0285(4) Uani 1 1 d . . . . .
Ni1 Ni 0.5000 1.0000 1.0000 0.01638(12) Uani 1 2 d S . P . .
H1N H 0.319(3) 0.767(3) 1.000(2) 0.025 Uiso 1 1 d . U . . .
H3N1 H 0.381(3) 1.166(2) 0.559(2) 0.025 Uiso 1 1 d D U . . .
H3N2 H 0.241(3) 1.041(3) 0.493(3) 0.025 Uiso 1 1 d . U . . .
H4N H 0.484(3) 1.164(3) 0.799(2) 0.025 Uiso 1 1 d . 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
C1 N1 1.304(3) . ?
C1 N2 1.328(2) . ?
C1 O1 1.352(2) . ?
C2 N4 1.311(3) . ?
C2 N3 1.352(3) . ?
C2 N2 1.355(3) . ?
C3 O1 1.441(2) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
N1 Ni1 1.8471(17) . ?
N1 H1N 0.81(2) . ?
N3 H3N1 0.862(16) . ?
N3 H3N2 0.88(3) . ?
N4 Ni1 1.8567(17) . ?
N4 H4N 0.80(2) . ?
Ni1 N1 1.8471(17) 3_677 ?
Ni1 N4 1.8567(17) 3_677 ?

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 C1 N2 128.61(18) . . ?
N1 C1 O1 114.26(17) . . ?
N2 C1 O1 117.12(17) . . ?
N4 C2 N3 121.1(2) . . ?
N4 C2 N2 125.33(19) . . ?
N3 C2 N2 113.60(18) . . ?
O1 C3 H3A 109.5 . . ?
O1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
O1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 N1 Ni1 127.76(15) . . ?
C1 N1 H1N 111.5(17) . . ?
Ni1 N1 H1N 120.6(16) . . ?
C1 N2 C2 118.70(17) . . ?
C2 N3 H3N1 120.3(15) . . ?
C2 N3 H3N2 119.9(15) . . ?
H3N1 N3 H3N2 119(2) . . ?
C2 N4 Ni1 129.46(16) . . ?
C2 N4 H4N 113.3(16) . . ?
Ni1 N4 H4N 117.2(16) . . ?
C1 O1 C3 118.56(16) . . ?
N1 Ni1 N1 180.0 3_677 . ?
N1 Ni1 N4 89.34(8) 3_677 3_677 ?
N1 Ni1 N4 90.66(8) . 3_677 ?
N1 Ni1 N4 90.66(8) 3_677 . ?
N1 Ni1 N4 89.34(8) . . ?
N4 Ni1 N4 180.00(11) 3_677 . ?

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
N4 H4N N2 0.80(2) 2.58(2) 3.329(2) 155(2) 2_656
N1 H1N N2 0.81(2) 2.30(2) 3.101(2) 170(2) 4_576
N3 H3N1 N1 0.862(16) 2.512(17) 3.336(3) 160.1(19) 2_656
N3 H3N2 O1 0.88(3) 2.36(3) 3.180(2) 154(2) 4_575
N1 H1N N2 0.81(2) 2.30(2) 3.101(2) 170(2) 4_576
N3 H3N1 N1 0.862(16) 2.512(17) 3.336(3) 160.1(19) 2_656
N3 H3N2 O1 0.88(3) 2.36(3) 3.180(2) 154(2) 4_575
N4 H4N N2 0.80(2) 2.58(2) 3.329(2) 155(2) 2_656

_refine_diff_density_max         0.262
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.059

####################################################################### 
# 
# 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_Compound6
_database_code_depnum_ccdc_archive 'CCDC 1444034'
_audit_update_record             
;
2015-12-23 deposited with the CCDC.
2016-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C8 H18 N8 Ni O2'
_chemical_formula_sum            'C8 H18 N8 Ni O2'
_chemical_formula_weight         317.01

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'
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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+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                   17.4047(10)
_cell_length_b                   8.4499(5)
_cell_length_c                   9.8847(5)
_cell_angle_alpha                90
_cell_angle_beta                 108.668(2)
_cell_angle_gamma                90
_cell_volume                     1377.24(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    1401
_cell_measurement_theta_min      2.71
_cell_measurement_theta_max      24.97

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_F_000             664
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    1.422
_shelx_estimated_absorpt_T_min   0.659
_shelx_estimated_absorpt_T_max   0.859
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.650
_exptl_absorpt_correction_T_max  0.849
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4636
_diffrn_reflns_av_unetI/netI     0.0451
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.470
_diffrn_reflns_theta_max         25.361
_diffrn_reflns_theta_full        25.240
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             1260
_reflns_number_gt                999
_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    'SIR97 (Giacovazzo et al, 1997)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury CSD 3.5.1'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_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)+(0.0564P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1260
_refine_ls_number_parameters     100
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0358
_refine_ls_wR_factor_ref         0.0917
_refine_ls_wR_factor_gt          0.0859
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_restrained_S_all      0.986
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.35261(17) 0.4681(3) 0.4203(3) 0.0205(6) Uani 1 1 d . . . . .
C2 C 0.32063(18) 0.2479(3) 0.2737(3) 0.0228(6) Uani 1 1 d . . . . .
C3 C 0.44256(19) 0.6595(4) 0.3688(3) 0.0286(7) Uani 1 1 d . . . . .
H3A H 0.4090 0.6753 0.2679 0.034 Uiso 1 1 calc R U . . .
H3B H 0.4852 0.5805 0.3724 0.034 Uiso 1 1 calc R U . . .
C4 C 0.4797(2) 0.8129(4) 0.4345(4) 0.0397(9) Uani 1 1 d . . . . .
H4A H 0.5144 0.8546 0.3818 0.060 Uiso 1 1 calc R U . . .
H4B H 0.4367 0.8893 0.4304 0.060 Uiso 1 1 calc R U . . .
H4C H 0.5124 0.7950 0.5343 0.060 Uiso 1 1 calc R U . . .
N1 N 0.31433(15) 0.4261(3) 0.5091(2) 0.0215(6) Uani 1 1 d D . . . .
N2 N 0.27887(16) 0.1770(3) 0.3455(3) 0.0241(6) Uani 1 1 d . . . . .
N3 N 0.35491(15) 0.3937(3) 0.3022(2) 0.0226(6) Uani 1 1 d . . . . .
N4 N 0.33504(19) 0.1748(3) 0.1617(3) 0.0329(7) Uani 1 1 d D . . . .
O1 O 0.39302(12) 0.6074(2) 0.4527(2) 0.0255(5) Uani 1 1 d . . . . .
Ni1 Ni 0.2500 0.2500 0.5000 0.01903(19) Uani 1 2 d S . P . .
H1N H 0.3270(18) 0.489(3) 0.582(3) 0.029 Uiso 1 1 d D U . . .
H2N H 0.2647(19) 0.088(4) 0.314(3) 0.029 Uiso 1 1 d . U . . .
H4N1 H 0.363(2) 0.222(4) 0.117(4) 0.029 Uiso 1 1 d . U . . .
H4N2 H 0.3064(16) 0.094(3) 0.123(3) 0.029 Uiso 1 1 d D 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
C1 N1 1.309(3) . ?
C1 N3 1.338(3) . ?
C1 O1 1.356(3) . ?
C2 N2 1.312(4) . ?
C2 N3 1.358(4) . ?
C2 N4 1.359(4) . ?
C3 O1 1.444(3) . ?
C3 C4 1.501(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
N1 Ni1 1.847(2) . ?
N1 H1N 0.867(18) . ?
N2 Ni1 1.859(2) . ?
N2 H2N 0.82(3) . ?
N4 H4N1 0.86(4) . ?
N4 H4N2 0.859(18) . ?
Ni1 N1 1.847(2) 7_556 ?
Ni1 N2 1.859(2) 7_556 ?

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 C1 N3 128.4(3) . . ?
N1 C1 O1 114.4(2) . . ?
N3 C1 O1 117.1(2) . . ?
N2 C2 N3 125.8(3) . . ?
N2 C2 N4 120.8(3) . . ?
N3 C2 N4 113.4(2) . . ?
O1 C3 C4 105.5(2) . . ?
O1 C3 H3A 110.6 . . ?
C4 C3 H3A 110.6 . . ?
O1 C3 H3B 110.6 . . ?
C4 C3 H3B 110.6 . . ?
H3A C3 H3B 108.8 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C1 N1 Ni1 128.0(2) . . ?
C1 N1 H1N 110(2) . . ?
Ni1 N1 H1N 122(2) . . ?
C2 N2 Ni1 129.4(2) . . ?
C2 N2 H2N 111(2) . . ?
Ni1 N2 H2N 119(2) . . ?
C1 N3 C2 118.2(2) . . ?
C2 N4 H4N1 120(2) . . ?
C2 N4 H4N2 120(2) . . ?
H4N1 N4 H4N2 119(3) . . ?
C1 O1 C3 119.2(2) . . ?
N1 Ni1 N1 180.0 . 7_556 ?
N1 Ni1 N2 90.68(11) . 7_556 ?
N1 Ni1 N2 89.32(11) 7_556 7_556 ?
N1 Ni1 N2 89.32(11) . . ?
N1 Ni1 N2 90.68(11) 7_556 . ?
N2 Ni1 N2 180.0 7_556 . ?

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
N1 H1N N3 0.867(18) 2.297(19) 3.146(3) 167(3) 6_566
N2 H2N N3 0.82(3) 2.61(3) 3.333(4) 147(3) 4_545
N4 H4N1 O1 0.86(4) 2.34(4) 3.163(3) 158(3) 6_565
N4 H4N2 N1 0.859(18) 2.53(2) 3.349(4) 161(3) 4_545

_refine_diff_density_max         0.684
_refine_diff_density_min         -0.321
_refine_diff_density_rms         0.076

